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 3aqq_1_D DATA FIRST_RESID 43 DATA SEQUENCE LPTRRTRTFS ATVRASQGPV YKGVCKCFCR SKGHGFITPA DGGPDIFLHI DATA SEQUENCE SDVEGEYVPV EGDEVTYKMC SIPPXNEKLQ AVEVVITHLA PGTKHETWS 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 43 L HA 0.000 nan 4.340 nan 0.000 0.249 43 L C 0.000 176.801 176.870 -0.115 0.000 1.165 43 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 43 L CB 0.000 41.995 42.059 -0.106 0.000 0.961 44 P HA 0.407 nan 4.420 nan 0.000 0.275 44 P C -0.047 177.169 177.300 -0.141 0.000 1.227 44 P CA 0.439 63.481 63.100 -0.097 0.000 0.781 44 P CB 1.222 32.887 31.700 -0.058 0.000 0.906 45 T N -1.307 113.134 114.554 -0.189 0.000 2.870 45 T HA 0.389 4.739 4.350 -0.000 0.000 0.277 45 T C 0.980 175.607 174.700 -0.123 0.000 1.000 45 T CA -0.875 61.056 62.100 -0.281 0.000 0.982 45 T CB 1.366 69.998 68.868 -0.393 0.000 1.249 45 T HN 0.278 nan 8.240 nan 0.000 0.589 46 R N -0.495 119.950 120.500 -0.092 0.000 2.276 46 R HA 0.107 4.447 4.340 -0.000 0.000 0.203 46 R C 1.728 178.006 176.300 -0.038 0.000 1.017 46 R CA 0.346 56.422 56.100 -0.039 0.000 1.010 46 R CB 0.057 30.347 30.300 -0.016 0.000 0.900 46 R HN 0.440 nan 8.270 nan 0.000 0.469 47 R N -1.697 118.774 120.500 -0.048 0.000 2.282 47 R HA 0.110 4.450 4.340 -0.000 0.000 0.195 47 R C 1.078 177.362 176.300 -0.027 0.000 0.909 47 R CA 0.553 56.634 56.100 -0.031 0.000 1.039 47 R CB 0.580 30.863 30.300 -0.030 0.000 1.015 47 R HN 0.053 nan 8.270 nan 0.000 0.513 48 T N 0.365 114.893 114.554 -0.044 0.000 3.015 48 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 48 T C 0.820 175.508 174.700 -0.021 0.000 1.057 48 T CA -0.145 61.934 62.100 -0.035 0.000 1.066 48 T CB 0.341 69.174 68.868 -0.058 0.000 0.959 48 T HN 0.068 nan 8.240 nan 0.000 0.488 49 R N 3.733 124.219 120.500 -0.024 0.000 2.486 49 R HA 0.043 4.383 4.340 -0.000 0.000 0.303 49 R C 0.436 176.745 176.300 0.015 0.000 0.958 49 R CA 0.174 56.269 56.100 -0.009 0.000 1.077 49 R CB 0.153 30.444 30.300 -0.014 0.000 0.921 49 R HN 0.306 nan 8.270 nan 0.000 0.406 50 T N 2.307 116.880 114.554 0.031 0.000 2.939 50 T HA -0.139 4.210 4.350 -0.000 0.000 0.319 50 T C 1.138 175.903 174.700 0.109 0.000 1.082 50 T CA -0.159 61.986 62.100 0.075 0.000 1.133 50 T CB 0.393 69.305 68.868 0.073 0.000 1.019 50 T HN 0.590 nan 8.240 nan 0.000 0.548 51 F N 2.802 122.750 119.950 -0.004 0.000 2.063 51 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 51 F C 2.492 178.293 175.800 0.002 0.000 1.109 51 F CA 2.365 60.364 58.000 -0.002 0.000 1.212 51 F CB -1.020 37.978 39.000 -0.002 0.000 0.973 51 F HN 0.703 nan 8.300 nan 0.000 0.480 52 S N 1.028 116.962 115.700 0.390 0.000 2.351 52 S HA -0.206 4.263 4.470 -0.000 0.000 0.220 52 S C 2.384 177.018 174.600 0.056 0.000 1.035 52 S CA 1.272 59.621 58.200 0.249 0.000 1.031 52 S CB -1.321 62.003 63.200 0.206 0.000 0.928 52 S HN 0.601 nan 8.310 nan 0.000 0.433 53 A N 1.757 124.606 122.820 0.050 0.000 1.903 53 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 53 A C 2.364 179.937 177.584 -0.019 0.000 1.191 53 A CA 2.387 54.435 52.037 0.019 0.000 0.638 53 A CB -1.663 17.351 19.000 0.023 0.000 0.823 53 A HN 0.527 nan 8.150 nan 0.000 0.451 54 T N -0.117 114.398 114.554 -0.065 0.000 2.708 54 T HA -0.137 4.212 4.350 -0.000 0.000 0.266 54 T C 1.906 176.529 174.700 -0.129 0.000 1.037 54 T CA 1.733 63.770 62.100 -0.104 0.000 1.146 54 T CB -0.727 68.046 68.868 -0.159 0.000 0.865 54 T HN 0.250 nan 8.240 nan 0.000 0.435 55 V N 3.398 123.195 119.914 -0.196 0.000 2.219 55 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 55 V C 2.701 178.753 176.094 -0.070 0.000 1.053 55 V CA 2.188 64.390 62.300 -0.163 0.000 1.009 55 V CB -0.964 30.756 31.823 -0.171 0.000 0.636 55 V HN 0.533 nan 8.190 nan 0.000 0.445 56 R N 1.876 122.356 120.500 -0.033 0.000 2.083 56 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 56 R C 2.396 178.698 176.300 0.003 0.000 1.137 56 R CA 1.758 57.856 56.100 -0.003 0.000 0.951 56 R CB -1.306 29.004 30.300 0.017 0.000 0.851 56 R HN 0.441 nan 8.270 nan 0.000 0.434 57 A N 2.333 125.157 122.820 0.007 0.000 1.869 57 A HA -0.294 4.025 4.320 -0.000 0.000 0.218 57 A C 2.511 180.102 177.584 0.011 0.000 1.203 57 A CA 2.806 54.859 52.037 0.027 0.000 0.638 57 A CB -1.004 18.013 19.000 0.028 0.000 0.831 57 A HN 0.643 nan 8.150 nan 0.000 0.450 58 S N -0.856 114.834 115.700 -0.016 0.000 2.423 58 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 58 S C 1.875 176.456 174.600 -0.031 0.000 1.014 58 S CA 1.330 59.514 58.200 -0.027 0.000 0.965 58 S CB -0.499 62.673 63.200 -0.046 0.000 0.785 58 S HN 0.682 nan 8.310 nan 0.000 0.495 59 Q N 1.298 121.081 119.800 -0.028 0.000 2.172 59 Q HA 0.124 4.464 4.340 -0.000 0.000 0.200 59 Q C 1.485 177.468 176.000 -0.029 0.000 0.964 59 Q CA 0.781 56.568 55.803 -0.027 0.000 0.855 59 Q CB -0.501 28.226 28.738 -0.018 0.000 0.918 59 Q HN 0.704 nan 8.270 nan 0.000 0.444 60 G N 1.908 110.697 108.800 -0.019 0.000 2.631 60 G HA2 0.204 4.164 3.960 -0.000 0.000 0.271 60 G HA3 0.204 4.164 3.960 -0.000 0.000 0.271 60 G C -2.377 172.470 174.900 -0.089 0.000 1.302 60 G CA -0.821 44.263 45.100 -0.027 0.000 1.002 60 G HN 0.048 nan 8.290 nan 0.000 0.519 61 P HA 0.317 nan 4.420 nan 0.000 0.274 61 P C -0.528 176.482 177.300 -0.483 0.000 1.237 61 P CA -0.511 62.385 63.100 -0.341 0.000 0.793 61 P CB 1.031 32.442 31.700 -0.483 0.000 0.977 62 V N 2.177 121.804 119.914 -0.479 0.000 2.439 62 V HA 0.283 4.402 4.120 -0.000 0.000 0.282 62 V C -0.374 175.337 176.094 -0.639 0.000 1.039 62 V CA -0.241 61.789 62.300 -0.451 0.000 0.913 62 V CB -0.081 31.594 31.823 -0.246 0.000 0.983 62 V HN 0.393 nan 8.190 nan 0.000 0.460 63 Y N 2.312 122.325 120.300 -0.478 0.000 2.528 63 Y HA 0.549 5.099 4.550 -0.000 0.000 0.335 63 Y C 0.395 176.012 175.900 -0.472 0.000 1.093 63 Y CA -0.883 56.908 58.100 -0.516 0.000 1.134 63 Y CB 1.387 39.441 38.460 -0.676 0.000 1.253 63 Y HN 0.438 nan 8.280 nan 0.000 0.478 64 K N 0.428 120.838 120.400 0.016 0.000 2.106 64 K HA 0.781 5.100 4.320 -0.000 0.000 0.246 64 K C -0.291 176.493 176.600 0.306 0.000 0.987 64 K CA -0.396 55.964 56.287 0.122 0.000 0.904 64 K CB 1.351 33.917 32.500 0.111 0.000 1.071 64 K HN 0.969 nan 8.250 nan 0.000 0.453 65 G N -0.210 108.785 108.800 0.325 0.000 2.488 65 G HA2 0.430 4.389 3.960 -0.000 0.000 0.301 65 G HA3 0.430 4.389 3.960 -0.000 0.000 0.301 65 G C -1.897 173.109 174.900 0.177 0.000 1.339 65 G CA -0.614 44.664 45.100 0.296 0.000 0.803 65 G HN 0.401 nan 8.290 nan 0.000 0.482 66 V N -0.468 119.515 119.914 0.115 0.000 2.709 66 V HA 0.413 4.532 4.120 -0.000 0.000 0.308 66 V C 0.253 176.380 176.094 0.054 0.000 1.062 66 V CA -0.912 61.436 62.300 0.080 0.000 0.901 66 V CB 1.524 33.387 31.823 0.067 0.000 1.003 66 V HN 1.154 nan 8.190 nan 0.000 0.425 67 C N 4.939 124.266 119.300 0.044 0.000 2.677 67 C HA 0.130 4.590 4.460 -0.000 0.000 0.398 67 C C 1.913 176.942 174.990 0.064 0.000 1.378 67 C CA 0.214 59.256 59.018 0.040 0.000 1.543 67 C CB -1.108 26.646 27.740 0.024 0.000 2.356 67 C HN 1.114 nan 8.230 nan 0.000 0.609 68 K N 4.296 124.749 120.400 0.088 0.000 2.007 68 K HA 0.004 4.324 4.320 -0.000 0.000 0.206 68 K C 0.620 177.288 176.600 0.113 0.000 1.047 68 K CA 1.834 58.178 56.287 0.095 0.000 0.937 68 K CB -0.051 32.517 32.500 0.113 0.000 0.718 68 K HN 0.919 nan 8.250 nan 0.000 0.438 69 C N -2.886 116.519 119.300 0.175 0.000 3.323 69 C HA 0.816 5.276 4.460 -0.000 0.000 0.324 69 C C -1.122 174.018 174.990 0.249 0.000 1.428 69 C CA -1.538 57.584 59.018 0.175 0.000 1.368 69 C CB 0.771 28.612 27.740 0.168 0.000 1.731 69 C HN 0.421 nan 8.230 nan 0.000 0.455 70 F N -0.384 119.565 119.950 -0.002 0.000 2.660 70 F HA 0.524 5.050 4.527 -0.000 0.000 0.320 70 F C -1.229 174.529 175.800 -0.070 0.000 1.099 70 F CA -0.388 57.581 58.000 -0.051 0.000 1.061 70 F CB 0.904 39.878 39.000 -0.043 0.000 1.300 70 F HN 1.069 nan 8.300 nan 0.000 0.479 71 C N 7.806 126.617 119.300 -0.815 0.000 2.335 71 C HA 0.420 4.880 4.460 -0.000 0.000 0.318 71 C C 1.497 176.057 174.990 -0.717 0.000 1.150 71 C CA -0.520 58.166 59.018 -0.554 0.000 1.466 71 C CB 0.194 27.694 27.740 -0.400 0.000 2.024 71 C HN 1.095 nan 8.230 nan 0.000 0.429 72 R N 2.291 122.553 120.500 -0.396 0.000 2.091 72 R HA -0.109 4.230 4.340 -0.000 0.000 0.238 72 R C 1.956 178.181 176.300 -0.126 0.000 1.136 72 R CA 2.559 58.574 56.100 -0.142 0.000 0.959 72 R CB -0.002 30.377 30.300 0.133 0.000 0.856 72 R HN 0.802 nan 8.270 nan 0.000 0.437 73 S N 0.982 116.609 115.700 -0.120 0.000 2.372 73 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 73 S C 1.666 176.187 174.600 -0.132 0.000 1.044 73 S CA 1.767 59.913 58.200 -0.090 0.000 1.050 73 S CB -0.204 62.950 63.200 -0.076 0.000 0.901 73 S HN 0.450 nan 8.310 nan 0.000 0.447 74 K N 0.484 120.734 120.400 -0.251 0.000 2.365 74 K HA 0.190 4.509 4.320 -0.000 0.000 0.197 74 K C 1.257 177.670 176.600 -0.310 0.000 1.042 74 K CA 0.476 56.588 56.287 -0.292 0.000 0.987 74 K CB -0.122 32.094 32.500 -0.474 0.000 0.779 74 K HN 0.490 nan 8.250 nan 0.000 0.484 75 G N 3.177 111.745 108.800 -0.386 0.000 2.176 75 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.252 75 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.252 75 G C -0.240 174.419 174.900 -0.401 0.000 1.024 75 G CA 0.807 45.706 45.100 -0.334 0.000 0.755 75 G HN 0.651 nan 8.290 nan 0.000 0.507 76 H N -2.916 115.786 119.070 -0.613 0.000 3.043 76 H HA 0.642 5.198 4.556 -0.000 0.000 0.317 76 H C 0.107 175.128 175.328 -0.512 0.000 1.321 76 H CA -0.261 55.485 56.048 -0.504 0.000 1.243 76 H CB 1.238 30.779 29.762 -0.369 0.000 1.924 76 H HN 1.134 nan 8.280 nan 0.000 0.527 77 G N 0.386 109.087 108.800 -0.165 0.000 2.846 77 G HA2 0.549 4.509 3.960 -0.000 0.000 0.299 77 G HA3 0.549 4.509 3.960 -0.000 0.000 0.299 77 G C -2.067 172.634 174.900 -0.331 0.000 1.242 77 G CA -0.823 44.261 45.100 -0.027 0.000 0.800 77 G HN 0.335 nan 8.290 nan 0.000 0.538 78 F N -0.696 119.256 119.950 0.003 0.000 2.603 78 F HA 0.721 5.247 4.527 -0.000 0.000 0.317 78 F C -0.041 175.730 175.800 -0.048 0.000 1.066 78 F CA -0.683 57.294 58.000 -0.038 0.000 0.941 78 F CB 2.457 41.466 39.000 0.014 0.000 1.291 78 F HN 0.147 nan 8.300 nan 0.000 0.472 79 I N 1.108 121.739 120.570 0.102 0.000 2.406 79 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 79 I C -0.572 175.566 176.117 0.035 0.000 0.999 79 I CA -0.512 60.783 61.300 -0.009 0.000 1.124 79 I CB 2.074 39.934 38.000 -0.233 0.000 1.289 79 I HN 0.454 nan 8.210 nan 0.000 0.441 80 T N 7.723 122.307 114.554 0.050 0.000 2.729 80 T HA 0.259 4.608 4.350 -0.000 0.000 0.296 80 T C -2.367 172.373 174.700 0.068 0.000 0.928 80 T CA -1.079 61.052 62.100 0.052 0.000 1.045 80 T CB 0.588 69.484 68.868 0.045 0.000 0.902 80 T HN 0.281 nan 8.240 nan 0.000 0.500 81 P HA 0.141 nan 4.420 nan 0.000 0.266 81 P C 0.352 177.715 177.300 0.105 0.000 1.195 81 P CA -0.116 63.059 63.100 0.125 0.000 0.768 81 P CB 0.702 32.441 31.700 0.065 0.000 0.838 82 A N 3.764 126.666 122.820 0.136 0.000 1.872 82 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 82 A C 1.872 179.501 177.584 0.075 0.000 1.187 82 A CA 1.924 54.022 52.037 0.101 0.000 0.614 82 A CB -1.396 17.672 19.000 0.114 0.000 0.826 82 A HN 0.602 nan 8.150 nan 0.000 0.442 83 D N -0.902 119.547 120.400 0.081 0.000 2.205 83 D HA 0.227 4.867 4.640 -0.000 0.000 0.190 83 D C 0.944 177.269 176.300 0.041 0.000 1.002 83 D CA 2.072 56.108 54.000 0.061 0.000 0.848 83 D CB -0.577 40.258 40.800 0.060 0.000 0.975 83 D HN 1.146 nan 8.370 nan 0.000 0.449 84 G N -2.965 105.853 108.800 0.031 0.000 2.352 84 G HA2 0.572 4.532 3.960 -0.000 0.000 0.303 84 G HA3 0.572 4.532 3.960 -0.000 0.000 0.303 84 G C -0.195 174.712 174.900 0.011 0.000 1.593 84 G CA -0.182 44.931 45.100 0.022 0.000 0.963 84 G HN 1.307 nan 8.290 nan 0.000 0.685 85 G N 0.313 109.119 108.800 0.010 0.000 2.371 85 G HA2 0.491 4.451 3.960 -0.000 0.000 0.663 85 G HA3 0.491 4.451 3.960 -0.000 0.000 0.663 85 G C -2.984 171.921 174.900 0.010 0.000 1.311 85 G CA -0.070 45.033 45.100 0.005 0.000 0.985 85 G HN 1.029 nan 8.290 nan 0.000 0.566 86 P HA 0.214 nan 4.420 nan 0.000 0.266 86 P C -0.384 176.943 177.300 0.045 0.000 1.186 86 P CA 0.101 63.214 63.100 0.023 0.000 0.767 86 P CB 0.297 32.017 31.700 0.032 0.000 0.820 87 D N 1.905 122.339 120.400 0.056 0.000 2.414 87 D HA 0.098 4.738 4.640 -0.000 0.000 0.242 87 D C 0.280 176.728 176.300 0.246 0.000 1.129 87 D CA 0.332 54.409 54.000 0.127 0.000 0.885 87 D CB 0.301 41.145 40.800 0.075 0.000 1.198 87 D HN 0.089 nan 8.370 nan 0.000 0.437 88 I N 2.648 123.324 120.570 0.176 0.000 2.331 88 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 88 I C 0.494 176.675 176.117 0.106 0.000 0.998 88 I CA -0.799 60.567 61.300 0.110 0.000 1.267 88 I CB 0.083 38.025 38.000 -0.096 0.000 1.386 88 I HN 0.247 nan 8.210 nan 0.000 0.476 89 F N 7.567 127.488 119.950 -0.047 0.000 2.545 89 F HA 0.285 4.812 4.527 -0.000 0.000 0.348 89 F C -0.303 175.357 175.800 -0.234 0.000 1.163 89 F CA 0.047 57.840 58.000 -0.344 0.000 1.331 89 F CB 0.614 39.455 39.000 -0.264 0.000 1.138 89 F HN 0.357 nan 8.300 nan 0.000 0.602 90 L N 6.415 126.857 121.223 -1.301 0.000 2.541 90 L HA 0.293 4.633 4.340 -0.000 0.000 0.266 90 L C -1.558 174.935 176.870 -0.628 0.000 0.966 90 L CA -0.392 54.069 54.840 -0.632 0.000 0.871 90 L CB 0.842 42.685 42.059 -0.361 0.000 1.232 90 L HN 0.714 nan 8.230 nan 0.000 0.408 91 H N 4.219 123.156 119.070 -0.222 0.000 2.482 91 H HA 0.271 4.827 4.556 -0.000 0.000 0.344 91 H C 0.954 176.352 175.328 0.116 0.000 1.151 91 H CA 0.272 56.339 56.048 0.033 0.000 1.300 91 H CB 1.830 31.714 29.762 0.203 0.000 1.494 91 H HN 0.944 nan 8.280 nan 0.000 0.542 92 I N 2.940 123.332 120.570 -0.297 0.000 2.163 92 I HA -0.329 3.840 4.170 -0.000 0.000 0.243 92 I C 2.200 178.383 176.117 0.109 0.000 1.085 92 I CA 1.903 63.235 61.300 0.054 0.000 1.347 92 I CB -0.165 37.849 38.000 0.024 0.000 1.044 92 I HN 0.710 nan 8.210 nan 0.000 0.408 93 S N -0.066 115.860 115.700 0.376 0.000 2.407 93 S HA -0.263 4.207 4.470 -0.000 0.000 0.235 93 S C 1.512 176.162 174.600 0.083 0.000 1.036 93 S CA 1.738 60.055 58.200 0.195 0.000 1.013 93 S CB -0.630 62.686 63.200 0.192 0.000 0.820 93 S HN 0.538 nan 8.310 nan 0.000 0.476 94 D N 0.897 121.372 120.400 0.126 0.000 2.340 94 D HA 0.193 4.833 4.640 -0.000 0.000 0.220 94 D C -0.117 176.204 176.300 0.035 0.000 1.039 94 D CA 0.157 54.198 54.000 0.067 0.000 0.866 94 D CB 0.270 41.124 40.800 0.089 0.000 0.913 94 D HN 0.285 nan 8.370 nan 0.000 0.523 95 V N 2.993 122.916 119.914 0.016 0.000 2.432 95 V HA 0.061 4.181 4.120 -0.000 0.000 0.271 95 V C 0.512 176.616 176.094 0.017 0.000 1.046 95 V CA -0.309 62.005 62.300 0.023 0.000 0.945 95 V CB 1.146 33.008 31.823 0.066 0.000 0.992 95 V HN 0.066 nan 8.190 nan 0.000 0.471 96 E N 4.130 124.357 120.200 0.046 0.000 2.202 96 E HA 0.798 5.148 4.350 -0.000 0.000 0.272 96 E C 0.139 176.803 176.600 0.106 0.000 0.951 96 E CA -0.457 55.970 56.400 0.046 0.000 0.813 96 E CB 2.285 32.000 29.700 0.024 0.000 1.151 96 E HN 0.952 nan 8.360 nan 0.000 0.398 97 G N 1.707 110.578 108.800 0.118 0.000 2.497 97 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.686 97 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.686 97 G C 0.265 175.331 174.900 0.277 0.000 1.288 97 G CA -0.147 45.046 45.100 0.154 0.000 0.899 97 G HN 0.713 nan 8.290 nan 0.000 0.608 98 E N -1.169 119.119 120.200 0.147 0.000 2.358 98 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 98 E C 0.157 176.643 176.600 -0.190 0.000 1.010 98 E CA 0.567 57.006 56.400 0.064 0.000 0.856 98 E CB 0.092 29.648 29.700 -0.240 0.000 0.795 98 E HN 0.488 nan 8.360 nan 0.000 0.504 99 Y N 1.316 121.594 120.300 -0.037 0.000 2.310 99 Y HA 0.253 4.803 4.550 -0.000 0.000 0.326 99 Y C 0.287 175.821 175.900 -0.610 0.000 1.151 99 Y CA -1.069 56.841 58.100 -0.317 0.000 1.195 99 Y CB 1.425 39.761 38.460 -0.205 0.000 1.210 99 Y HN -0.230 nan 8.280 nan 0.000 0.483 100 V N 5.471 124.883 119.914 -0.836 0.000 2.555 100 V HA 0.181 4.301 4.120 -0.000 0.000 0.286 100 V C -2.121 173.774 176.094 -0.332 0.000 1.044 100 V CA -1.961 59.762 62.300 -0.961 0.000 1.026 100 V CB 0.502 31.818 31.823 -0.844 0.000 0.981 100 V HN 0.603 nan 8.190 nan 0.000 0.480 101 P HA 0.266 nan 4.420 nan 0.000 0.271 101 P C -0.735 176.529 177.300 -0.060 0.000 1.216 101 P CA 0.008 62.954 63.100 -0.255 0.000 0.771 101 P CB 0.766 32.137 31.700 -0.549 0.000 0.864 102 V N 3.106 123.032 119.914 0.019 0.000 2.680 102 V HA 0.187 4.306 4.120 -0.000 0.000 0.309 102 V C -0.220 175.896 176.094 0.037 0.000 1.052 102 V CA -0.878 61.441 62.300 0.031 0.000 0.908 102 V CB 1.821 33.620 31.823 -0.041 0.000 1.001 102 V HN 0.455 nan 8.190 nan 0.000 0.431 103 E N 2.783 123.001 120.200 0.031 0.000 2.694 103 E HA 0.354 4.703 4.350 -0.000 0.000 0.250 103 E C 1.133 177.747 176.600 0.023 0.000 0.963 103 E CA 1.218 57.638 56.400 0.033 0.000 0.949 103 E CB -0.297 29.417 29.700 0.022 0.000 0.911 103 E HN 1.073 nan 8.360 nan 0.000 0.500 104 G N 2.652 111.473 108.800 0.036 0.000 2.213 104 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.236 104 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.236 104 G C -0.222 174.712 174.900 0.056 0.000 0.991 104 G CA -0.144 44.978 45.100 0.037 0.000 0.629 104 G HN 0.561 nan 8.290 nan 0.000 0.517 105 D N 1.382 121.823 120.400 0.068 0.000 2.493 105 D HA 0.360 5.000 4.640 -0.000 0.000 0.240 105 D C 0.555 176.897 176.300 0.070 0.000 1.142 105 D CA 0.505 54.547 54.000 0.070 0.000 0.872 105 D CB 0.840 41.669 40.800 0.047 0.000 1.173 105 D HN 0.546 nan 8.370 nan 0.000 0.467 106 E N 0.971 121.231 120.200 0.101 0.000 2.249 106 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 106 E C -0.842 175.828 176.600 0.118 0.000 1.016 106 E CA -0.798 55.687 56.400 0.143 0.000 0.830 106 E CB 1.046 30.892 29.700 0.243 0.000 1.081 106 E HN 0.265 nan 8.360 nan 0.000 0.395 107 V N 0.772 120.769 119.914 0.138 0.000 2.841 107 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 107 V C -0.227 175.997 176.094 0.217 0.000 1.090 107 V CA -0.842 61.542 62.300 0.142 0.000 0.930 107 V CB 1.414 33.316 31.823 0.130 0.000 1.014 107 V HN 0.737 nan 8.190 nan 0.000 0.425 108 T N 1.819 116.465 114.554 0.154 0.000 2.928 108 T HA 0.894 5.244 4.350 -0.000 0.000 0.284 108 T C -0.695 174.148 174.700 0.239 0.000 1.008 108 T CA -0.375 61.798 62.100 0.121 0.000 1.057 108 T CB 1.488 70.362 68.868 0.011 0.000 1.018 108 T HN 1.855 nan 8.240 nan 0.000 0.493 109 Y N -2.020 118.325 120.300 0.076 0.000 2.662 109 Y HA 0.677 5.226 4.550 -0.000 0.000 0.334 109 Y C -1.214 174.757 175.900 0.117 0.000 1.185 109 Y CA -1.552 56.597 58.100 0.082 0.000 1.074 109 Y CB 0.965 39.479 38.460 0.089 0.000 1.330 109 Y HN 0.663 nan 8.280 nan 0.000 0.458 110 K N 2.095 122.613 120.400 0.198 0.000 2.139 110 K HA 0.651 4.971 4.320 -0.000 0.000 0.243 110 K C -0.876 175.937 176.600 0.355 0.000 0.983 110 K CA -1.008 55.374 56.287 0.158 0.000 0.890 110 K CB 1.715 34.259 32.500 0.073 0.000 1.090 110 K HN 0.719 nan 8.250 nan 0.000 0.445 111 M N 0.602 120.398 119.600 0.326 0.000 2.598 111 M HA 0.380 4.859 4.480 -0.000 0.000 0.317 111 M C -0.831 175.578 176.300 0.182 0.000 1.201 111 M CA -0.705 54.779 55.300 0.307 0.000 0.971 111 M CB 1.841 34.636 32.600 0.324 0.000 1.657 111 M HN 0.627 nan 8.290 nan 0.000 0.470 112 C N 0.068 119.456 119.300 0.147 0.000 3.086 112 C HA 0.684 5.144 4.460 -0.000 0.000 0.311 112 C C -0.600 174.440 174.990 0.083 0.000 1.260 112 C CA -0.368 58.709 59.018 0.099 0.000 1.426 112 C CB 2.364 30.156 27.740 0.088 0.000 1.826 112 C HN 0.879 nan 8.230 nan 0.000 0.474 113 S N 2.341 118.076 115.700 0.059 0.000 2.501 113 S HA 0.722 5.192 4.470 -0.000 0.000 0.301 113 S C -0.768 173.846 174.600 0.024 0.000 1.096 113 S CA -0.537 57.689 58.200 0.043 0.000 1.063 113 S CB 0.575 63.798 63.200 0.039 0.000 1.042 113 S HN 0.555 nan 8.310 nan 0.000 0.494 114 I N 5.325 125.899 120.570 0.008 0.000 2.352 114 I HA 0.295 4.464 4.170 -0.000 0.000 0.290 114 I C -2.231 173.875 176.117 -0.018 0.000 1.036 114 I CA -2.194 59.094 61.300 -0.020 0.000 1.336 114 I CB 0.847 38.810 38.000 -0.060 0.000 1.407 114 I HN 0.378 nan 8.210 nan 0.000 0.497 115 P HA 0.288 nan 4.420 nan 0.000 0.275 115 P C -2.325 174.965 177.300 -0.016 0.000 1.228 115 P CA -0.786 62.309 63.100 -0.009 0.000 0.786 115 P CB -0.005 31.693 31.700 -0.004 0.000 0.927 119 E N 0.656 120.864 120.200 0.013 0.000 3.679 119 E HA -0.250 4.100 4.350 -0.000 0.000 0.309 119 E C -0.661 175.952 176.600 0.021 0.000 1.318 119 E CA 1.721 58.130 56.400 0.015 0.000 1.822 119 E CB -1.438 28.267 29.700 0.010 0.000 1.689 119 E HN 0.450 nan 8.360 nan 0.000 0.355 120 K N 2.322 122.733 120.400 0.017 0.000 2.591 120 K HA 0.087 4.406 4.320 -0.000 0.000 0.280 120 K C 0.616 177.240 176.600 0.040 0.000 0.964 120 K CA 0.671 56.975 56.287 0.029 0.000 1.014 120 K CB 0.243 32.747 32.500 0.006 0.000 0.877 120 K HN 0.224 nan 8.250 nan 0.000 0.502 121 L N 0.993 122.257 121.223 0.068 0.000 2.304 121 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 121 L C -0.069 176.868 176.870 0.112 0.000 1.010 121 L CA -0.846 54.043 54.840 0.080 0.000 0.813 121 L CB 1.887 43.992 42.059 0.076 0.000 1.315 121 L HN 0.680 nan 8.230 nan 0.000 0.445 122 Q N 0.135 120.005 119.800 0.118 0.000 2.501 122 Q HA 0.728 5.068 4.340 -0.000 0.000 0.288 122 Q C -1.879 174.190 176.000 0.115 0.000 1.051 122 Q CA -0.717 55.173 55.803 0.146 0.000 0.788 122 Q CB 2.759 31.593 28.738 0.160 0.000 1.469 122 Q HN 0.711 nan 8.270 nan 0.000 0.416 123 A N 1.445 124.306 122.820 0.068 0.000 2.318 123 A HA 0.734 5.054 4.320 -0.000 0.000 0.324 123 A C -0.814 176.832 177.584 0.103 0.000 1.170 123 A CA -0.423 51.650 52.037 0.059 0.000 0.810 123 A CB 0.990 19.865 19.000 -0.208 0.000 1.198 123 A HN 0.627 nan 8.150 nan 0.000 0.484 124 V N -0.426 119.586 119.914 0.163 0.000 3.001 124 V HA 0.756 4.876 4.120 -0.000 0.000 0.314 124 V C -0.213 175.957 176.094 0.126 0.000 1.099 124 V CA -0.815 61.555 62.300 0.118 0.000 0.989 124 V CB 1.176 33.053 31.823 0.091 0.000 1.040 124 V HN 1.056 nan 8.190 nan 0.000 0.434 125 E N -0.068 120.179 120.200 0.079 0.000 2.291 125 E HA -0.138 4.211 4.350 -0.000 0.000 0.181 125 E C -0.649 176.006 176.600 0.092 0.000 1.480 125 E CA 0.379 56.817 56.400 0.064 0.000 0.674 125 E CB -0.932 28.795 29.700 0.046 0.000 1.108 125 E HN 0.656 nan 8.360 nan 0.000 0.357 126 V N 2.194 122.159 119.914 0.084 0.000 2.333 126 V HA 0.249 4.369 4.120 -0.000 0.000 0.274 126 V C 0.445 176.580 176.094 0.069 0.000 1.028 126 V CA -0.595 61.764 62.300 0.100 0.000 0.851 126 V CB 1.640 33.497 31.823 0.057 0.000 1.000 126 V HN 0.192 nan 8.190 nan 0.000 0.456 127 V N 6.516 126.475 119.914 0.075 0.000 2.417 127 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 127 V C 0.150 176.260 176.094 0.026 0.000 1.024 127 V CA -0.572 61.753 62.300 0.040 0.000 0.861 127 V CB 1.962 33.796 31.823 0.019 0.000 0.985 127 V HN 0.675 nan 8.190 nan 0.000 0.436 128 I N 4.764 125.338 120.570 0.007 0.000 2.389 128 I HA 0.088 4.257 4.170 -0.000 0.000 0.295 128 I C 1.715 177.784 176.117 -0.080 0.000 1.117 128 I CA 0.139 61.423 61.300 -0.026 0.000 1.317 128 I CB 0.906 38.882 38.000 -0.039 0.000 1.431 128 I HN 0.869 nan 8.210 nan 0.000 0.521 129 T N 1.448 115.927 114.554 -0.125 0.000 3.014 129 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 129 T C 0.499 174.868 174.700 -0.551 0.000 1.078 129 T CA 0.742 62.643 62.100 -0.331 0.000 1.135 129 T CB -0.126 68.508 68.868 -0.390 0.000 0.895 129 T HN 0.597 nan 8.240 nan 0.000 0.480 130 H N -0.252 118.794 119.070 -0.039 0.000 2.934 130 H HA 0.524 5.080 4.556 -0.000 0.000 0.340 130 H C -1.174 174.100 175.328 -0.091 0.000 1.008 130 H CA -0.894 55.121 56.048 -0.056 0.000 1.317 130 H CB 1.390 31.137 29.762 -0.024 0.000 1.670 130 H HN 0.081 nan 8.280 nan 0.000 0.516 131 L N 2.434 123.629 121.223 -0.046 0.000 2.367 131 L HA 0.361 4.701 4.340 -0.000 0.000 0.275 131 L C 0.601 177.508 176.870 0.061 0.000 1.129 131 L CA -0.652 54.082 54.840 -0.177 0.000 0.839 131 L CB 0.667 42.435 42.059 -0.484 0.000 1.133 131 L HN 0.715 nan 8.230 nan 0.000 0.453 132 A N 5.784 128.736 122.820 0.221 0.000 2.522 132 A HA 0.252 4.572 4.320 -0.000 0.000 0.256 132 A C -1.573 176.103 177.584 0.154 0.000 1.086 132 A CA -0.902 51.235 52.037 0.166 0.000 0.763 132 A CB -0.080 18.983 19.000 0.105 0.000 1.024 132 A HN 0.627 nan 8.150 nan 0.000 0.502 133 P HA -0.014 nan 4.420 nan 0.000 0.220 133 P C 1.665 178.962 177.300 -0.005 0.000 1.152 133 P CA 1.453 64.570 63.100 0.029 0.000 0.812 133 P CB 0.197 31.902 31.700 0.009 0.000 0.792 134 G N -0.531 108.251 108.800 -0.029 0.000 2.434 134 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 134 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 134 G C 0.661 175.515 174.900 -0.077 0.000 1.202 134 G CA 0.857 45.930 45.100 -0.045 0.000 0.788 134 G HN 0.237 nan 8.290 nan 0.000 0.539 135 T N 0.415 114.887 114.554 -0.137 0.000 2.770 135 T HA 0.402 4.751 4.350 -0.000 0.000 0.281 135 T C 0.090 174.650 174.700 -0.233 0.000 0.981 135 T CA -0.395 61.598 62.100 -0.179 0.000 0.955 135 T CB 1.132 69.871 68.868 -0.215 0.000 1.060 135 T HN 0.049 nan 8.240 nan 0.000 0.531 136 K N 1.047 121.330 120.400 -0.195 0.000 2.218 136 K HA 0.231 4.551 4.320 -0.000 0.000 0.276 136 K C -0.323 176.137 176.600 -0.233 0.000 1.022 136 K CA -0.492 55.706 56.287 -0.148 0.000 0.946 136 K CB 0.372 32.831 32.500 -0.069 0.000 1.000 136 K HN 0.524 nan 8.250 nan 0.000 0.468 137 H N 2.281 121.328 119.070 -0.038 0.000 2.459 137 H HA 0.253 4.809 4.556 -0.000 0.000 0.332 137 H C -0.317 175.061 175.328 0.084 0.000 1.094 137 H CA -0.185 55.839 56.048 -0.041 0.000 1.224 137 H CB 1.416 31.053 29.762 -0.209 0.000 1.449 137 H HN 0.608 nan 8.280 nan 0.000 0.484 138 E N 0.691 121.022 120.200 0.218 0.000 2.303 138 E HA 0.393 4.742 4.350 -0.000 0.000 0.254 138 E C -0.312 176.298 176.600 0.017 0.000 0.979 138 E CA -0.912 55.544 56.400 0.093 0.000 0.843 138 E CB 2.201 31.885 29.700 -0.026 0.000 1.245 138 E HN 0.656 nan 8.360 nan 0.000 0.413 139 T N -2.456 111.987 114.554 -0.184 0.000 2.903 139 T HA 0.416 4.766 4.350 -0.000 0.000 0.299 139 T C -1.024 173.502 174.700 -0.289 0.000 1.093 139 T CA -0.906 60.959 62.100 -0.392 0.000 1.002 139 T CB 0.286 68.945 68.868 -0.349 0.000 1.127 139 T HN 0.408 nan 8.240 nan 0.000 0.488 140 W N 2.795 124.073 121.300 -0.037 0.000 2.231 140 W HA 0.376 5.036 4.660 -0.000 0.000 0.341 140 W C 1.314 177.822 176.519 -0.018 0.000 1.298 140 W CA 1.338 58.677 57.345 -0.009 0.000 1.266 140 W CB -0.348 29.106 29.460 -0.009 0.000 1.172 140 W HN 1.504 nan 8.180 nan 0.000 0.568 141 S N 0.000 115.814 115.700 0.190 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 141 S CA 0.000 58.260 58.200 0.100 0.000 1.107 141 S CB 0.000 63.251 63.200 0.084 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517