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_D 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 0.000 177.384 177.300 0.139 0.000 1.155 34 P CA 0.000 63.067 63.100 -0.054 0.000 0.800 34 P CB 0.000 31.718 31.700 0.030 0.000 0.726 35 F N -0.392 119.539 119.950 -0.031 0.000 3.033 35 F HA 0.424 4.951 4.527 -0.000 0.000 0.332 35 F C -1.319 174.463 175.800 -0.030 0.000 1.266 35 F CA -0.638 57.342 58.000 -0.033 0.000 0.998 35 F CB 0.510 39.481 39.000 -0.047 0.000 1.438 35 F HN 0.116 nan 8.300 nan 0.000 0.501 36 L N 2.912 124.243 121.223 0.180 0.000 2.365 36 L HA 0.579 4.919 4.340 0.000 0.000 0.273 36 L C -1.008 175.879 176.870 0.027 0.000 1.000 36 L CA -0.604 54.205 54.840 -0.051 0.000 0.819 36 L CB 2.460 44.464 42.059 -0.091 0.000 1.284 36 L HN 0.150 nan 8.230 nan 0.000 0.418 37 K N 2.979 123.379 120.400 0.001 0.000 2.206 37 K HA 0.543 4.863 4.320 0.000 0.000 0.264 37 K C -1.414 175.209 176.600 0.038 0.000 0.967 37 K CA -0.485 55.816 56.287 0.025 0.000 0.844 37 K CB 1.538 34.051 32.500 0.022 0.000 1.099 37 K HN 0.582 nan 8.250 nan 0.000 0.441 38 c N 2.496 121.124 118.600 0.046 0.000 2.634 38 c HA 0.357 4.927 4.570 0.000 0.000 0.313 38 c C -0.464 173.670 174.090 0.075 0.000 1.198 38 c CA -1.288 55.079 56.329 0.063 0.000 1.605 38 c CB 0.343 42.876 42.510 0.038 0.000 2.196 38 c HN 0.728 nan 8.230 nan 0.000 0.486 39 Y N 1.246 121.514 120.300 -0.053 0.000 2.457 39 Y HA 0.434 4.984 4.550 -0.000 0.000 0.341 39 Y C 0.902 176.740 175.900 -0.103 0.000 1.240 39 Y CA 0.402 58.464 58.100 -0.063 0.000 1.437 39 Y CB 0.614 39.037 38.460 -0.061 0.000 1.328 39 Y HN 0.982 nan 8.280 nan 0.000 0.588 40 c N 1.483 120.027 118.600 -0.092 0.000 3.086 40 c HA 0.938 5.508 4.570 0.000 0.000 0.311 40 c C -0.785 173.273 174.090 -0.053 0.000 1.260 40 c CA -0.474 55.809 56.329 -0.077 0.000 1.426 40 c CB 1.001 43.457 42.510 -0.090 0.000 1.826 40 c HN 1.013 nan 8.230 nan 0.000 0.474 41 S N 0.451 116.145 115.700 -0.010 0.000 2.587 41 S HA 0.855 5.325 4.470 0.000 0.000 0.269 41 S C 0.331 174.968 174.600 0.062 0.000 1.154 41 S CA 0.329 58.542 58.200 0.023 0.000 0.824 41 S CB 0.860 64.088 63.200 0.047 0.000 1.118 41 S HN 3.064 nan 8.310 nan 0.000 0.462 42 G N 1.240 110.086 108.800 0.076 0.000 3.909 42 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 42 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 42 G C -0.028 174.986 174.900 0.190 0.000 1.404 42 G CA 0.741 45.908 45.100 0.110 0.000 0.905 42 G HN 1.656 nan 8.290 nan 0.000 0.589 43 H N 0.756 119.859 119.070 0.056 0.000 2.488 43 H HA 0.598 5.154 4.556 -0.000 0.000 0.237 43 H C -0.322 175.040 175.328 0.056 0.000 1.395 43 H CA -0.542 55.542 56.048 0.059 0.000 1.491 43 H CB 0.016 29.826 29.762 0.080 0.000 1.567 43 H HN 0.555 nan 8.280 nan 0.000 0.508 44 c N 5.310 123.867 118.600 -0.072 0.000 2.435 44 c HA 0.355 4.925 4.570 0.000 0.000 0.375 44 c C -1.724 172.251 174.090 -0.190 0.000 1.281 44 c CA -1.209 55.054 56.329 -0.109 0.000 1.963 44 c CB 0.596 43.064 42.510 -0.069 0.000 2.490 44 c HN 0.653 nan 8.230 nan 0.000 0.557 45 P HA 0.075 nan 4.420 nan 0.000 0.266 45 P C -0.218 177.032 177.300 -0.083 0.000 1.195 45 P CA 0.376 63.400 63.100 -0.127 0.000 0.768 45 P CB 0.560 32.222 31.700 -0.064 0.000 0.838 46 D N 0.448 120.808 120.400 -0.067 0.000 2.332 46 D HA -0.057 4.583 4.640 0.000 0.000 0.244 46 D C 0.550 176.832 176.300 -0.029 0.000 1.136 46 D CA 0.697 54.672 54.000 -0.041 0.000 0.884 46 D CB -0.410 40.374 40.800 -0.027 0.000 0.906 46 D HN 0.445 nan 8.370 nan 0.000 0.520 47 D N -0.252 120.131 120.400 -0.029 0.000 2.894 47 D HA 0.187 4.827 4.640 0.000 0.000 0.248 47 D C -0.184 176.101 176.300 -0.026 0.000 1.291 47 D CA -0.589 53.398 54.000 -0.021 0.000 0.840 47 D CB -0.100 40.693 40.800 -0.011 0.000 1.044 47 D HN -0.068 nan 8.370 nan 0.000 0.484 48 A N 1.252 124.050 122.820 -0.035 0.000 2.274 48 A HA 0.416 4.736 4.320 0.000 0.000 0.309 48 A C 0.163 177.721 177.584 -0.043 0.000 1.226 48 A CA -0.840 51.170 52.037 -0.045 0.000 0.853 48 A CB 0.835 19.799 19.000 -0.059 0.000 1.146 48 A HN 0.468 nan 8.150 nan 0.000 0.518 49 I N 3.927 124.471 120.570 -0.043 0.000 2.471 49 I HA 0.046 4.216 4.170 0.000 0.000 0.286 49 I C 0.430 176.502 176.117 -0.075 0.000 1.079 49 I CA -0.202 61.069 61.300 -0.048 0.000 1.398 49 I CB 0.058 38.034 38.000 -0.039 0.000 1.403 49 I HN 0.926 nan 8.210 nan 0.000 0.530 50 N N 7.567 126.219 118.700 -0.080 0.000 2.412 50 N HA -0.061 4.679 4.740 0.000 0.000 0.258 50 N C -0.212 175.190 175.510 -0.180 0.000 1.236 50 N CA -0.123 52.863 53.050 -0.106 0.000 0.882 50 N CB 0.130 38.567 38.487 -0.084 0.000 1.066 50 N HN 0.680 nan 8.380 nan 0.000 0.465 51 N N -0.272 118.306 118.700 -0.204 0.000 2.776 51 N HA -0.140 4.600 4.740 0.000 0.000 0.249 51 N C -1.188 174.108 175.510 -0.356 0.000 1.111 51 N CA 1.270 54.113 53.050 -0.344 0.000 0.711 51 N CB -1.703 36.447 38.487 -0.562 0.000 1.065 51 N HN 0.869 nan 8.380 nan 0.000 0.556 52 T N -1.185 113.255 114.554 -0.190 0.000 3.071 52 T HA 0.569 4.919 4.350 0.000 0.000 0.311 52 T C 0.171 174.833 174.700 -0.063 0.000 1.042 52 T CA -0.764 61.266 62.100 -0.117 0.000 1.028 52 T CB 1.820 70.633 68.868 -0.092 0.000 1.068 52 T HN 0.363 nan 8.240 nan 0.000 0.451 53 c N 2.284 120.865 118.600 -0.032 0.000 2.561 53 c HA 0.920 5.490 4.570 0.000 0.000 0.319 53 c C 0.194 174.299 174.090 0.025 0.000 1.198 53 c CA -1.457 54.871 56.329 -0.002 0.000 1.665 53 c CB -0.096 42.419 42.510 0.009 0.000 2.258 53 c HN 1.106 nan 8.230 nan 0.000 0.493 54 I N 0.654 121.246 120.570 0.037 0.000 2.385 54 I HA 0.773 4.943 4.170 0.000 0.000 0.294 54 I C 0.037 176.208 176.117 0.090 0.000 0.988 54 I CA 0.065 61.402 61.300 0.063 0.000 1.265 54 I CB 1.542 39.577 38.000 0.058 0.000 1.388 54 I HN 0.842 nan 8.210 nan 0.000 0.480 55 T N 2.403 117.036 114.554 0.130 0.000 2.816 55 T HA 0.337 4.687 4.350 0.000 0.000 0.299 55 T C -0.022 174.824 174.700 0.244 0.000 1.230 55 T CA -0.639 61.559 62.100 0.164 0.000 1.007 55 T CB 1.563 70.540 68.868 0.181 0.000 1.289 55 T HN 0.863 nan 8.240 nan 0.000 0.508 56 N N 0.176 119.009 118.700 0.221 0.000 2.205 56 N HA 0.262 5.002 4.740 0.000 0.000 0.201 56 N C 0.991 176.685 175.510 0.306 0.000 1.128 56 N CA 0.218 53.399 53.050 0.218 0.000 0.867 56 N CB 0.342 38.751 38.487 -0.131 0.000 0.996 56 N HN 0.565 nan 8.380 nan 0.000 0.503 57 G N -0.372 108.623 108.800 0.324 0.000 3.223 57 G HA2 0.284 4.244 3.960 0.000 0.000 0.198 57 G HA3 0.284 4.244 3.960 0.000 0.000 0.198 57 G C -0.815 174.238 174.900 0.255 0.000 1.980 57 G CA -0.001 45.351 45.100 0.420 0.000 0.828 57 G HN 0.336 nan 8.290 nan 0.000 0.680 58 H N -2.627 116.624 119.070 0.302 0.000 2.946 58 H HA 0.541 5.097 4.556 0.000 0.000 0.365 58 H C -0.762 174.715 175.328 0.248 0.000 1.197 58 H CA -0.681 55.526 56.048 0.264 0.000 1.131 58 H CB 1.680 31.653 29.762 0.352 0.000 1.849 58 H HN 0.500 nan 8.280 nan 0.000 0.555 59 c N 2.110 120.893 118.600 0.305 0.000 2.398 59 c HA 0.635 5.205 4.570 0.000 0.000 0.364 59 c C -0.523 173.750 174.090 0.305 0.000 1.219 59 c CA -0.577 55.883 56.329 0.218 0.000 2.312 59 c CB -1.078 41.496 42.510 0.106 0.000 2.428 59 c HN 0.652 nan 8.230 nan 0.000 0.564 60 F N 0.087 120.121 119.950 0.140 0.000 2.613 60 F HA 0.855 5.382 4.527 0.000 0.000 0.310 60 F C -0.516 175.341 175.800 0.095 0.000 1.085 60 F CA -1.043 57.025 58.000 0.112 0.000 0.945 60 F CB 0.911 39.966 39.000 0.092 0.000 1.298 60 F HN 0.730 nan 8.300 nan 0.000 0.455 61 A N 3.448 126.390 122.820 0.203 0.000 2.435 61 A HA 0.875 5.195 4.320 0.000 0.000 0.304 61 A C -1.798 175.969 177.584 0.305 0.000 1.064 61 A CA -0.886 51.233 52.037 0.138 0.000 0.727 61 A CB 1.611 20.645 19.000 0.057 0.000 1.284 61 A HN 1.120 nan 8.150 nan 0.000 0.415 62 I N 1.556 122.285 120.570 0.266 0.000 2.802 62 I HA 0.628 4.798 4.170 0.000 0.000 0.298 62 I C -1.752 174.440 176.117 0.124 0.000 1.176 62 I CA -0.961 60.463 61.300 0.206 0.000 1.025 62 I CB 1.803 39.948 38.000 0.242 0.000 1.243 62 I HN 0.766 nan 8.210 nan 0.000 0.424 63 I N 6.578 127.197 120.570 0.082 0.000 2.608 63 I HA 0.491 4.661 4.170 0.000 0.000 0.295 63 I C -1.398 174.743 176.117 0.041 0.000 1.049 63 I CA -0.056 61.278 61.300 0.056 0.000 1.063 63 I CB 1.739 39.765 38.000 0.043 0.000 1.248 63 I HN 0.676 nan 8.210 nan 0.000 0.424 64 E N 5.476 125.696 120.200 0.033 0.000 2.390 64 E HA 0.392 4.742 4.350 0.000 0.000 0.277 64 E C -1.848 174.761 176.600 0.015 0.000 0.939 64 E CA -0.955 55.457 56.400 0.019 0.000 0.769 64 E CB 2.065 31.773 29.700 0.014 0.000 1.251 64 E HN 0.591 nan 8.360 nan 0.000 0.450 65 E N 1.962 122.168 120.200 0.009 0.000 2.187 65 E HA 0.306 4.656 4.350 0.000 0.000 0.268 65 E C -1.030 175.572 176.600 0.003 0.000 0.896 65 E CA -0.768 55.636 56.400 0.007 0.000 0.766 65 E CB 1.300 31.004 29.700 0.006 0.000 1.142 65 E HN 0.537 nan 8.360 nan 0.000 0.408 66 D N 2.331 122.732 120.400 0.002 0.000 2.469 66 D HA 0.079 4.719 4.640 0.000 0.000 0.278 66 D C 0.230 176.529 176.300 -0.002 0.000 1.231 66 D CA -0.374 53.625 54.000 -0.001 0.000 1.075 66 D CB 0.350 41.149 40.800 -0.002 0.000 1.121 66 D HN 0.352 nan 8.370 nan 0.000 0.571 67 D N -1.182 119.217 120.400 -0.003 0.000 2.312 67 D HA -0.058 4.582 4.640 0.000 0.000 0.211 67 D C 0.453 176.752 176.300 -0.002 0.000 0.964 67 D CA 0.763 54.761 54.000 -0.003 0.000 0.877 67 D CB 0.052 40.849 40.800 -0.004 0.000 0.924 67 D HN 0.414 nan 8.370 nan 0.000 0.515 68 Q N -0.548 119.252 119.800 -0.001 0.000 2.195 68 Q HA 0.445 4.785 4.340 0.000 0.000 0.250 68 Q C 1.274 177.274 176.000 0.001 0.000 0.988 68 Q CA -0.660 55.143 55.803 -0.000 0.000 0.911 68 Q CB 0.077 28.815 28.738 -0.000 0.000 1.258 68 Q HN -0.074 nan 8.270 nan 0.000 0.475 69 G N 0.193 108.994 108.800 0.002 0.000 2.740 69 G HA2 -0.161 3.799 3.960 0.000 0.000 0.208 69 G HA3 -0.161 3.799 3.960 0.000 0.000 0.208 69 G C 0.273 175.175 174.900 0.004 0.000 1.148 69 G CA 0.146 45.248 45.100 0.003 0.000 0.795 69 G HN 0.463 nan 8.290 nan 0.000 0.526 70 E N 1.444 121.646 120.200 0.004 0.000 2.324 70 E HA 0.329 4.679 4.350 0.000 0.000 0.271 70 E C 0.508 177.113 176.600 0.007 0.000 1.028 70 E CA -0.087 56.316 56.400 0.005 0.000 0.890 70 E CB 0.518 30.221 29.700 0.004 0.000 1.004 70 E HN 0.188 nan 8.360 nan 0.000 0.431 71 T N 1.097 115.656 114.554 0.010 0.000 2.824 71 T HA 0.685 5.035 4.350 0.000 0.000 0.280 71 T C -0.242 174.468 174.700 0.017 0.000 0.995 71 T CA -0.877 61.230 62.100 0.013 0.000 1.009 71 T CB 1.260 70.136 68.868 0.014 0.000 0.955 71 T HN 0.355 nan 8.240 nan 0.000 0.452 72 T N 2.080 116.647 114.554 0.022 0.000 2.861 72 T HA 0.662 5.012 4.350 0.000 0.000 0.287 72 T C -0.572 174.152 174.700 0.041 0.000 1.003 72 T CA -1.089 61.028 62.100 0.028 0.000 0.977 72 T CB 1.077 69.960 68.868 0.026 0.000 0.996 72 T HN 0.415 nan 8.240 nan 0.000 0.448 73 L N 1.753 123.003 121.223 0.046 0.000 2.360 73 L HA 0.931 5.271 4.340 0.000 0.000 0.271 73 L C 0.411 177.328 176.870 0.078 0.000 1.057 73 L CA -0.803 54.072 54.840 0.059 0.000 0.803 73 L CB 0.918 43.006 42.059 0.047 0.000 1.207 73 L HN 1.174 nan 8.230 nan 0.000 0.445 74 A N 0.993 123.878 122.820 0.107 0.000 2.594 74 A HA 0.877 5.197 4.320 0.000 0.000 0.295 74 A C -0.941 176.700 177.584 0.095 0.000 1.071 74 A CA -0.341 51.773 52.037 0.129 0.000 0.685 74 A CB 1.728 20.847 19.000 0.199 0.000 1.285 74 A HN 0.731 nan 8.150 nan 0.000 0.405 75 S N -0.512 115.162 115.700 -0.043 0.000 2.607 75 S HA 1.003 5.473 4.470 0.000 0.000 0.273 75 S C -0.006 174.261 174.600 -0.555 0.000 1.148 75 S CA -0.220 57.738 58.200 -0.402 0.000 0.833 75 S CB 1.503 64.583 63.200 -0.201 0.000 1.130 75 S HN 2.609 nan 8.310 nan 0.000 0.470 76 G N -0.742 107.424 108.800 -1.058 0.000 2.399 76 G HA2 0.402 4.362 3.960 0.000 0.000 0.256 76 G HA3 0.402 4.362 3.960 0.000 0.000 0.256 76 G C -1.592 173.105 174.900 -0.338 0.000 1.236 76 G CA -0.253 44.551 45.100 -0.493 0.000 0.914 76 G HN 1.012 nan 8.290 nan 0.000 0.482 77 c N 0.654 119.323 118.600 0.115 0.000 2.365 77 c HA 0.783 5.353 4.570 0.000 0.000 0.351 77 c C 0.572 174.958 174.090 0.494 0.000 1.240 77 c CA -0.166 56.327 56.329 0.273 0.000 2.062 77 c CB 0.400 43.014 42.510 0.173 0.000 2.387 77 c HN 0.697 nan 8.230 nan 0.000 0.537 78 M N 5.014 124.895 119.600 0.468 0.000 2.044 78 M HA 0.308 4.788 4.480 0.000 0.000 0.333 78 M C 0.081 176.550 176.300 0.281 0.000 1.004 78 M CA -0.330 55.163 55.300 0.320 0.000 0.954 78 M CB 0.371 33.155 32.600 0.306 0.000 1.468 78 M HN 0.826 nan 8.290 nan 0.000 0.414 79 K N 3.476 123.998 120.400 0.205 0.000 2.380 79 K HA -0.004 4.316 4.320 0.000 0.000 0.267 79 K C -0.908 175.852 176.600 0.267 0.000 0.990 79 K CA -0.324 56.091 56.287 0.213 0.000 0.946 79 K CB 0.393 32.980 32.500 0.145 0.000 0.937 79 K HN 0.598 nan 8.250 nan 0.000 0.491 80 Y N 1.519 121.917 120.300 0.163 0.000 2.544 80 Y HA -0.027 4.523 4.550 0.000 0.000 0.330 80 Y C 0.008 175.987 175.900 0.132 0.000 1.136 80 Y CA 0.279 58.486 58.100 0.178 0.000 1.417 80 Y CB 0.764 39.301 38.460 0.129 0.000 1.229 80 Y HN 0.802 nan 8.280 nan 0.000 0.532 81 E N 4.745 124.739 120.200 -0.343 0.000 2.499 81 E HA 0.254 4.604 4.350 0.000 0.000 0.199 81 E C 1.079 177.410 176.600 -0.450 0.000 1.016 81 E CA 0.292 56.520 56.400 -0.287 0.000 0.933 81 E CB -0.019 29.611 29.700 -0.118 0.000 1.050 81 E HN 1.121 nan 8.360 nan 0.000 0.462 82 G N 1.614 109.802 108.800 -1.020 0.000 2.531 82 G HA2 -0.445 3.515 3.960 0.000 0.000 0.274 82 G HA3 -0.445 3.515 3.960 0.000 0.000 0.274 82 G C 1.103 175.818 174.900 -0.308 0.000 1.159 82 G CA 0.421 45.162 45.100 -0.598 0.000 0.969 82 G HN 0.392 nan 8.290 nan 0.000 0.554 83 S N 0.686 116.321 115.700 -0.108 0.000 2.402 83 S HA 0.063 4.533 4.470 0.000 0.000 0.229 83 S C 0.797 175.391 174.600 -0.009 0.000 1.021 83 S CA 1.866 60.051 58.200 -0.025 0.000 0.974 83 S CB -0.282 62.916 63.200 -0.003 0.000 0.800 83 S HN 0.667 nan 8.310 nan 0.000 0.484 84 D N 0.773 121.151 120.400 -0.037 0.000 2.382 84 D HA 0.557 5.197 4.640 0.000 0.000 0.245 84 D C -0.858 175.487 176.300 0.076 0.000 1.120 84 D CA 0.302 54.300 54.000 -0.002 0.000 0.890 84 D CB 0.580 41.354 40.800 -0.043 0.000 1.201 84 D HN 0.385 nan 8.370 nan 0.000 0.433 85 F N 1.186 121.094 119.950 -0.070 0.000 2.665 85 F HA 0.337 4.864 4.527 -0.000 0.000 0.308 85 F C -1.817 173.940 175.800 -0.073 0.000 1.112 85 F CA -0.539 57.416 58.000 -0.075 0.000 0.972 85 F CB 1.581 40.545 39.000 -0.060 0.000 1.295 85 F HN 0.213 nan 8.300 nan 0.000 0.440 86 Q N 5.472 124.616 119.800 -1.093 0.000 2.364 86 Q HA 0.414 4.754 4.340 0.000 0.000 0.251 86 Q C -1.585 173.884 176.000 -0.884 0.000 0.927 86 Q CA -0.484 54.921 55.803 -0.664 0.000 0.924 86 Q CB 1.919 30.450 28.738 -0.346 0.000 1.419 86 Q HN 1.046 nan 8.270 nan 0.000 0.427 87 c N 3.800 122.084 118.600 -0.526 0.000 2.947 87 c HA 0.350 4.920 4.570 0.000 0.000 0.337 87 c C 1.663 175.679 174.090 -0.123 0.000 2.005 87 c CA 0.213 56.359 56.329 -0.305 0.000 2.072 87 c CB 0.112 42.551 42.510 -0.117 0.000 1.873 87 c HN 0.994 nan 8.230 nan 0.000 0.682 88 K N 0.416 120.795 120.400 -0.036 0.000 2.116 88 K HA -0.006 4.314 4.320 0.000 0.000 0.203 88 K C -0.344 176.239 176.600 -0.029 0.000 1.052 88 K CA 1.080 57.358 56.287 -0.014 0.000 0.952 88 K CB -0.124 32.389 32.500 0.022 0.000 0.729 88 K HN 0.502 nan 8.250 nan 0.000 0.446 89 D N 1.153 121.533 120.400 -0.033 0.000 2.619 89 D HA 0.067 4.707 4.640 0.000 0.000 0.224 89 D C -0.936 175.333 176.300 -0.053 0.000 1.133 89 D CA 0.313 54.295 54.000 -0.029 0.000 1.017 89 D CB 0.744 41.539 40.800 -0.009 0.000 1.077 89 D HN -0.159 nan 8.370 nan 0.000 0.503 90 S N 1.618 117.284 115.700 -0.056 0.000 2.080 90 S HA 0.209 4.679 4.470 0.000 0.000 0.162 90 S C -1.619 172.954 174.600 -0.045 0.000 1.618 90 S CA -0.983 57.179 58.200 -0.063 0.000 1.200 90 S CB 1.465 64.614 63.200 -0.084 0.000 1.135 90 S HN 0.161 nan 8.310 nan 0.000 0.455 91 P HA -0.053 nan 4.420 nan 0.000 0.221 91 P C 0.883 178.168 177.300 -0.026 0.000 1.145 91 P CA 0.983 64.068 63.100 -0.025 0.000 0.795 91 P CB 0.178 31.866 31.700 -0.020 0.000 0.775 92 K N -0.865 119.516 120.400 -0.032 0.000 2.365 92 K HA 0.205 4.525 4.320 0.000 0.000 0.197 92 K C 1.000 177.580 176.600 -0.033 0.000 1.042 92 K CA -0.085 56.184 56.287 -0.030 0.000 0.987 92 K CB -0.057 32.423 32.500 -0.032 0.000 0.779 92 K HN 0.075 nan 8.250 nan 0.000 0.484 93 A N 2.137 124.934 122.820 -0.038 0.000 2.445 93 A HA 0.038 4.358 4.320 0.000 0.000 0.242 93 A C -0.194 177.372 177.584 -0.029 0.000 1.075 93 A CA -0.382 51.631 52.037 -0.039 0.000 0.777 93 A CB 0.084 19.055 19.000 -0.048 0.000 1.013 93 A HN 0.278 nan 8.150 nan 0.000 0.493 94 Q N 0.776 120.560 119.800 -0.026 0.000 2.414 94 Q HA 0.099 4.439 4.340 0.000 0.000 0.288 94 Q C 0.228 176.218 176.000 -0.016 0.000 1.086 94 Q CA -0.341 55.451 55.803 -0.019 0.000 0.943 94 Q CB -0.011 28.716 28.738 -0.018 0.000 1.282 94 Q HN 0.505 nan 8.270 nan 0.000 0.438 95 L N 0.905 122.121 121.223 -0.012 0.000 2.072 95 L HA -0.071 4.269 4.340 0.000 0.000 0.205 95 L C 1.273 178.140 176.870 -0.005 0.000 1.079 95 L CA 1.556 56.391 54.840 -0.008 0.000 0.752 95 L CB -0.557 41.498 42.059 -0.006 0.000 0.906 95 L HN 0.627 nan 8.230 nan 0.000 0.436 96 R N 1.172 121.670 120.500 -0.004 0.000 4.496 96 R HA 0.202 4.542 4.340 0.000 0.000 0.211 96 R C -0.121 176.180 176.300 0.001 0.000 1.738 96 R CA 0.007 56.107 56.100 -0.001 0.000 1.528 96 R CB -0.396 29.904 30.300 -0.000 0.000 1.414 96 R HN 0.245 nan 8.270 nan 0.000 0.812 97 R N -0.250 120.250 120.500 0.000 0.000 2.561 97 R HA 0.266 4.606 4.340 0.000 0.000 0.266 97 R C -1.708 174.595 176.300 0.004 0.000 1.091 97 R CA -0.320 55.782 56.100 0.002 0.000 0.927 97 R CB 1.978 32.273 30.300 -0.009 0.000 1.240 97 R HN 0.042 nan 8.270 nan 0.000 0.449 98 T N 5.242 119.805 114.554 0.016 0.000 2.991 98 T HA 0.454 4.804 4.350 0.000 0.000 0.303 98 T C -1.027 173.695 174.700 0.037 0.000 1.015 98 T CA -0.550 61.562 62.100 0.020 0.000 1.007 98 T CB 1.151 70.034 68.868 0.024 0.000 1.034 98 T HN 0.558 nan 8.240 nan 0.000 0.446 99 I N 2.068 122.658 120.570 0.032 0.000 2.689 99 I HA 0.633 4.803 4.170 0.000 0.000 0.299 99 I C -1.125 175.037 176.117 0.075 0.000 1.059 99 I CA -0.713 60.624 61.300 0.062 0.000 1.055 99 I CB 2.007 40.012 38.000 0.008 0.000 1.243 99 I HN 0.603 nan 8.210 nan 0.000 0.425 100 E N 5.250 125.526 120.200 0.126 0.000 2.340 100 E HA 0.522 4.872 4.350 0.000 0.000 0.273 100 E C -1.663 175.044 176.600 0.180 0.000 0.891 100 E CA -0.676 55.798 56.400 0.123 0.000 0.757 100 E CB 2.342 32.102 29.700 0.101 0.000 1.231 100 E HN 0.551 nan 8.360 nan 0.000 0.439 101 c N 1.173 119.881 118.600 0.181 0.000 2.848 101 c HA 0.853 5.423 4.570 0.000 0.000 0.317 101 c C -0.502 173.730 174.090 0.237 0.000 1.260 101 c CA -0.737 55.742 56.329 0.250 0.000 1.656 101 c CB 0.208 42.883 42.510 0.276 0.000 2.174 101 c HN 0.976 nan 8.230 nan 0.000 0.479 102 c N 0.360 119.132 118.600 0.287 0.000 3.303 102 c HA 0.721 5.291 4.570 0.000 0.000 0.340 102 c C -0.503 173.698 174.090 0.183 0.000 1.274 102 c CA -0.721 55.733 56.329 0.208 0.000 1.234 102 c CB 1.319 43.894 42.510 0.109 0.000 1.532 102 c HN 1.045 nan 8.230 nan 0.000 0.483 103 R N 0.259 120.791 120.500 0.053 0.000 2.727 103 R HA 0.417 4.757 4.340 0.000 0.000 0.410 103 R C -0.375 175.840 176.300 -0.141 0.000 1.101 103 R CA 0.121 56.154 56.100 -0.113 0.000 1.045 103 R CB 0.673 30.803 30.300 -0.284 0.000 1.380 103 R HN 0.926 nan 8.270 nan 0.000 0.587 104 T N -0.212 114.292 114.554 -0.084 0.000 2.888 104 T HA 0.230 4.580 4.350 0.000 0.000 0.284 104 T C -0.203 174.454 174.700 -0.072 0.000 1.017 104 T CA -0.572 61.468 62.100 -0.099 0.000 1.022 104 T CB 1.644 70.462 68.868 -0.084 0.000 1.013 104 T HN 0.207 nan 8.240 nan 0.000 0.465 105 N N 2.120 120.772 118.700 -0.081 0.000 2.315 105 N HA -0.054 4.686 4.740 0.000 0.000 0.270 105 N C 0.029 175.548 175.510 0.016 0.000 1.329 105 N CA 0.118 53.145 53.050 -0.038 0.000 0.860 105 N CB 0.020 38.484 38.487 -0.039 0.000 1.095 105 N HN 0.526 nan 8.380 nan 0.000 0.487 106 L N 2.559 123.812 121.223 0.050 0.000 4.232 106 L HA -0.311 4.029 4.340 0.000 0.000 0.415 106 L C 1.965 178.899 176.870 0.107 0.000 1.168 106 L CA 0.630 55.535 54.840 0.108 0.000 0.966 106 L CB -2.382 39.762 42.059 0.142 0.000 2.052 106 L HN 0.799 nan 8.230 nan 0.000 0.887 107 c N -1.409 117.233 118.600 0.069 0.000 2.422 107 c HA -0.012 4.558 4.570 0.000 0.000 0.286 107 c C 2.251 176.405 174.090 0.105 0.000 1.412 107 c CA 0.650 57.019 56.329 0.067 0.000 1.786 107 c CB -1.207 41.312 42.510 0.016 0.000 1.835 107 c HN 0.828 nan 8.230 nan 0.000 0.533 108 N N 1.093 119.837 118.700 0.073 0.000 2.412 108 N HA -0.105 4.635 4.740 0.000 0.000 0.184 108 N C 1.660 177.144 175.510 -0.044 0.000 1.101 108 N CA 0.985 54.057 53.050 0.037 0.000 0.881 108 N CB -0.861 37.633 38.487 0.012 0.000 0.969 108 N HN 0.819 nan 8.380 nan 0.000 0.459 109 Q N 0.448 120.160 119.800 -0.146 0.000 2.030 109 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 109 Q C 0.214 176.062 176.000 -0.253 0.000 0.986 109 Q CA 1.259 56.806 55.803 -0.426 0.000 0.843 109 Q CB -0.328 28.006 28.738 -0.674 0.000 0.904 109 Q HN 0.483 nan 8.270 nan 0.000 0.420 110 Y N 0.618 120.826 120.300 -0.152 0.000 2.715 110 Y HA 0.154 4.704 4.550 0.000 0.000 0.368 110 Y C -0.480 175.384 175.900 -0.060 0.000 1.125 110 Y CA 0.017 58.062 58.100 -0.092 0.000 1.447 110 Y CB -0.143 38.279 38.460 -0.064 0.000 1.438 110 Y HN 0.093 nan 8.280 nan 0.000 0.472 111 L N 0.559 121.809 121.223 0.045 0.000 2.438 111 L HA 0.401 4.741 4.340 0.000 0.000 0.270 111 L C -0.460 176.424 176.870 0.024 0.000 0.972 111 L CA -0.794 54.075 54.840 0.048 0.000 0.831 111 L CB 2.201 44.294 42.059 0.058 0.000 1.273 111 L HN 0.107 nan 8.230 nan 0.000 0.405 112 Q N 4.329 124.149 119.800 0.034 0.000 2.632 112 Q HA 0.299 4.639 4.340 0.000 0.000 0.352 112 Q C -2.332 173.687 176.000 0.032 0.000 0.821 112 Q CA -1.313 54.504 55.803 0.024 0.000 1.060 112 Q CB 1.204 29.953 28.738 0.020 0.000 1.429 112 Q HN 0.438 nan 8.270 nan 0.000 0.391 113 P HA -0.020 nan 4.420 nan 0.000 0.265 113 P C -0.308 177.012 177.300 0.034 0.000 1.193 113 P CA 0.435 63.562 63.100 0.044 0.000 0.765 113 P CB 0.914 32.650 31.700 0.060 0.000 0.823 114 T N 1.007 115.578 114.554 0.029 0.000 2.823 114 T HA 0.473 4.823 4.350 0.000 0.000 0.279 114 T C 0.287 174.999 174.700 0.020 0.000 0.998 114 T CA -0.973 61.140 62.100 0.022 0.000 0.994 114 T CB 0.500 69.379 68.868 0.018 0.000 0.960 114 T HN 0.181 nan 8.240 nan 0.000 0.448 115 L N 4.674 125.908 121.223 0.017 0.000 2.514 115 L HA 0.275 4.615 4.340 0.000 0.000 0.280 115 L C -1.372 175.505 176.870 0.011 0.000 1.223 115 L CA -1.628 53.220 54.840 0.014 0.000 0.864 115 L CB -0.044 42.022 42.059 0.012 0.000 1.118 115 L HN 0.579 nan 8.230 nan 0.000 0.494 116 P HA 0.075 nan 4.420 nan 0.000 0.271 116 P C -2.220 175.084 177.300 0.006 0.000 1.238 116 P CA -1.007 62.097 63.100 0.007 0.000 0.794 116 P CB -0.214 31.489 31.700 0.005 0.000 0.959 117 P HA 0.023 nan 4.420 nan 0.000 0.245 117 P C -0.915 176.387 177.300 0.004 0.000 1.206 117 P CA -0.058 63.045 63.100 0.005 0.000 0.781 117 P CB 0.033 31.736 31.700 0.005 0.000 0.994 118 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 0.001 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556