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 2zkq_1_q DATA FIRST_RESID 71 DATA SEQUENCE RILSGVVTKM KMQRTIVIRR DYLHYIRKYN RFEKRHKNMS VHLSPCFRDV DATA SEQUENCE XIGDIVTVGE CRPLSKTVXF NVLKVTKA 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 71 R HA 0.000 nan 4.340 nan 0.000 0.000 71 R C 0.000 176.452 176.300 0.253 0.000 0.000 71 R CA 0.000 56.227 56.100 0.212 0.000 0.000 71 R CB 0.000 30.383 30.300 0.138 0.000 0.000 72 I N 0.284 120.942 120.570 0.146 0.000 2.433 72 I HA 0.648 4.818 4.170 -0.000 0.000 0.292 72 I C -1.241 174.907 176.117 0.053 0.000 1.001 72 I CA -0.904 60.462 61.300 0.110 0.000 1.119 72 I CB 1.509 39.550 38.000 0.068 0.000 1.289 72 I HN 0.142 nan 8.210 nan 0.000 0.438 73 L N 4.765 125.994 121.223 0.011 0.000 2.350 73 L HA 0.700 5.040 4.340 -0.000 0.000 0.260 73 L C -0.124 176.725 176.870 -0.037 0.000 1.015 73 L CA -0.329 54.482 54.840 -0.048 0.000 0.821 73 L CB 2.309 44.270 42.059 -0.163 0.000 1.370 73 L HN 0.846 nan 8.230 nan 0.000 0.416 74 S N -0.726 114.953 115.700 -0.036 0.000 2.521 74 S HA 1.007 5.477 4.470 -0.000 0.000 0.295 74 S C -0.438 174.140 174.600 -0.036 0.000 1.098 74 S CA -0.224 57.959 58.200 -0.029 0.000 0.999 74 S CB 1.969 65.159 63.200 -0.017 0.000 1.034 74 S HN 1.051 nan 8.310 nan 0.000 0.483 75 G N 0.612 109.390 108.800 -0.037 0.000 2.606 75 G HA2 0.590 4.550 3.960 -0.000 0.000 0.300 75 G HA3 0.590 4.550 3.960 -0.000 0.000 0.300 75 G C -1.788 173.088 174.900 -0.040 0.000 1.360 75 G CA -0.625 44.451 45.100 -0.040 0.000 0.783 75 G HN 0.937 nan 8.290 nan 0.000 0.484 76 V N -0.019 119.867 119.914 -0.047 0.000 2.581 76 V HA 0.475 4.595 4.120 -0.000 0.000 0.303 76 V C 0.166 176.237 176.094 -0.038 0.000 1.041 76 V CA -0.723 61.550 62.300 -0.045 0.000 0.907 76 V CB 1.822 33.609 31.823 -0.059 0.000 0.994 76 V HN 0.568 nan 8.190 nan 0.000 0.442 77 V N 3.541 123.438 119.914 -0.029 0.000 2.370 77 V HA 0.062 4.182 4.120 -0.000 0.000 0.257 77 V C 1.452 177.533 176.094 -0.022 0.000 1.064 77 V CA 0.663 62.950 62.300 -0.021 0.000 0.975 77 V CB 0.524 32.337 31.823 -0.015 0.000 1.067 77 V HN 1.116 nan 8.190 nan 0.000 0.485 78 T N 4.234 118.775 114.554 -0.022 0.000 2.904 78 T HA 0.053 4.403 4.350 -0.000 0.000 0.267 78 T C 0.703 175.397 174.700 -0.009 0.000 1.059 78 T CA 1.126 63.214 62.100 -0.021 0.000 1.137 78 T CB 0.006 68.863 68.868 -0.019 0.000 0.879 78 T HN 0.622 nan 8.240 nan 0.000 0.467 79 K N 0.563 120.962 120.400 -0.002 0.000 2.601 79 K HA 0.350 4.670 4.320 -0.000 0.000 0.249 79 K C 0.137 176.739 176.600 0.003 0.000 0.966 79 K CA -0.215 56.073 56.287 0.002 0.000 0.827 79 K CB 1.817 34.323 32.500 0.009 0.000 1.178 79 K HN 0.048 nan 8.250 nan 0.000 0.437 80 M N 2.348 121.949 119.600 0.001 0.000 2.334 80 M HA -0.012 4.468 4.480 -0.000 0.000 0.266 80 M C 0.124 176.427 176.300 0.005 0.000 1.082 80 M CA 1.281 56.582 55.300 0.001 0.000 1.141 80 M CB 0.376 32.977 32.600 0.001 0.000 1.380 80 M HN 0.332 nan 8.290 nan 0.000 0.440 81 K N 1.814 122.218 120.400 0.007 0.000 2.167 81 K HA 0.384 4.704 4.320 -0.000 0.000 0.275 81 K C -0.404 176.205 176.600 0.014 0.000 1.103 81 K CA -0.074 56.218 56.287 0.009 0.000 0.963 81 K CB 0.201 32.705 32.500 0.008 0.000 1.243 81 K HN 0.462 nan 8.250 nan 0.000 0.407 82 M N 0.329 119.940 119.600 0.018 0.000 3.201 82 M HA -0.148 4.332 4.480 -0.000 0.000 0.322 82 M C -1.652 174.667 176.300 0.033 0.000 1.088 82 M CA -0.503 54.813 55.300 0.026 0.000 0.906 82 M CB 0.326 32.943 32.600 0.029 0.000 2.166 82 M HN 0.531 nan 8.290 nan 0.000 0.577 83 Q N 1.653 121.484 119.800 0.052 0.000 2.392 83 Q HA 0.422 4.762 4.340 -0.000 0.000 0.262 83 Q C -0.861 175.167 176.000 0.047 0.000 1.003 83 Q CA 0.367 56.213 55.803 0.072 0.000 0.888 83 Q CB 0.523 29.342 28.738 0.135 0.000 1.260 83 Q HN 0.295 nan 8.270 nan 0.000 0.435 84 R N 0.423 120.933 120.500 0.016 0.000 2.615 84 R HA 0.510 4.850 4.340 -0.000 0.000 0.270 84 R C -0.328 175.989 176.300 0.028 0.000 1.081 84 R CA 0.106 56.210 56.100 0.007 0.000 1.154 84 R CB 0.744 31.031 30.300 -0.022 0.000 1.063 84 R HN 0.541 nan 8.270 nan 0.000 0.519 85 T N 2.640 117.206 114.554 0.020 0.000 2.909 85 T HA 0.565 4.915 4.350 -0.000 0.000 0.299 85 T C -0.804 173.900 174.700 0.007 0.000 1.073 85 T CA -0.740 61.374 62.100 0.023 0.000 0.999 85 T CB 1.288 70.171 68.868 0.026 0.000 1.098 85 T HN 0.478 nan 8.240 nan 0.000 0.477 86 I N 0.198 120.768 120.570 -0.000 0.000 2.608 86 I HA 0.757 4.927 4.170 -0.000 0.000 0.295 86 I C -0.718 175.387 176.117 -0.020 0.000 1.049 86 I CA -1.435 59.855 61.300 -0.017 0.000 1.063 86 I CB 1.245 39.228 38.000 -0.027 0.000 1.248 86 I HN 0.473 nan 8.210 nan 0.000 0.424 87 V N 7.277 127.176 119.914 -0.024 0.000 2.350 87 V HA 0.452 4.572 4.120 -0.000 0.000 0.276 87 V C -0.155 175.927 176.094 -0.019 0.000 1.028 87 V CA -0.525 61.769 62.300 -0.010 0.000 0.860 87 V CB 1.048 32.843 31.823 -0.046 0.000 0.990 87 V HN 0.733 nan 8.190 nan 0.000 0.453 88 I N 8.094 128.663 120.570 -0.002 0.000 2.365 88 I HA 0.542 4.712 4.170 -0.000 0.000 0.291 88 I C 0.083 176.227 176.117 0.046 0.000 1.004 88 I CA -0.364 60.930 61.300 -0.009 0.000 1.311 88 I CB 0.424 38.398 38.000 -0.043 0.000 1.401 88 I HN 0.655 nan 8.210 nan 0.000 0.491 89 R N 6.592 127.111 120.500 0.032 0.000 2.740 89 R HA 0.571 4.911 4.340 -0.000 0.000 0.282 89 R C -0.972 175.364 176.300 0.059 0.000 0.969 89 R CA -0.959 55.183 56.100 0.070 0.000 0.918 89 R CB 2.245 32.557 30.300 0.019 0.000 1.175 89 R HN 0.577 nan 8.270 nan 0.000 0.464 90 R N 1.254 121.808 120.500 0.089 0.000 2.599 90 R HA 0.278 4.618 4.340 -0.000 0.000 0.295 90 R C -1.528 174.829 176.300 0.094 0.000 0.963 90 R CA -0.565 55.597 56.100 0.104 0.000 0.883 90 R CB 1.591 31.984 30.300 0.155 0.000 1.171 90 R HN 0.515 nan 8.270 nan 0.000 0.450 91 D N 3.060 123.508 120.400 0.081 0.000 2.629 91 D HA 0.313 4.953 4.640 -0.000 0.000 0.250 91 D C -1.708 174.633 176.300 0.068 0.000 1.126 91 D CA -0.105 53.897 54.000 0.004 0.000 0.852 91 D CB 1.000 41.795 40.800 -0.008 0.000 1.335 91 D HN 0.411 nan 8.370 nan 0.000 0.518 92 Y N 1.560 121.877 120.300 0.028 0.000 2.562 92 Y HA 0.612 5.162 4.550 -0.000 0.000 0.345 92 Y C -1.501 174.376 175.900 -0.038 0.000 1.045 92 Y CA -1.574 56.509 58.100 -0.029 0.000 1.028 92 Y CB 0.558 38.943 38.460 -0.124 0.000 1.297 92 Y HN 0.230 nan 8.280 nan 0.000 0.463 93 L N 3.543 124.848 121.223 0.137 0.000 2.436 93 L HA 0.287 4.627 4.340 -0.000 0.000 0.265 93 L C 0.462 177.300 176.870 -0.053 0.000 1.168 93 L CA -0.111 54.744 54.840 0.025 0.000 0.815 93 L CB 0.325 42.412 42.059 0.047 0.000 1.109 93 L HN 0.911 nan 8.230 nan 0.000 0.462 94 H N 2.661 121.640 119.070 -0.152 0.000 2.871 94 H HA -0.058 4.498 4.556 -0.000 0.000 0.355 94 H C 0.075 175.315 175.328 -0.147 0.000 1.092 94 H CA 0.713 56.681 56.048 -0.133 0.000 1.420 94 H CB 0.642 30.365 29.762 -0.066 0.000 1.400 94 H HN 0.736 nan 8.280 nan 0.000 0.604 95 Y N 3.290 123.195 120.300 -0.659 0.000 2.181 95 Y HA -0.097 4.453 4.550 -0.000 0.000 0.288 95 Y C 1.677 177.490 175.900 -0.144 0.000 1.146 95 Y CA 0.854 58.735 58.100 -0.365 0.000 1.164 95 Y CB 0.088 38.294 38.460 -0.423 0.000 0.982 95 Y HN 0.450 nan 8.280 nan 0.000 0.515 96 I N 0.557 121.209 120.570 0.136 0.000 2.428 96 I HA 0.227 4.397 4.170 -0.000 0.000 0.296 96 I C 0.137 176.468 176.117 0.357 0.000 0.985 96 I CA -0.748 60.720 61.300 0.280 0.000 1.260 96 I CB 0.850 39.050 38.000 0.333 0.000 1.389 96 I HN 0.045 nan 8.210 nan 0.000 0.484 97 R N 5.707 126.337 120.500 0.217 0.000 2.726 97 R HA 0.238 4.578 4.340 -0.000 0.000 0.272 97 R C 0.365 176.745 176.300 0.134 0.000 1.097 97 R CA -0.497 55.692 56.100 0.149 0.000 1.198 97 R CB 0.248 30.595 30.300 0.080 0.000 1.114 97 R HN 0.571 nan 8.270 nan 0.000 0.550 98 K N -1.137 119.268 120.400 0.007 0.000 3.587 98 K HA -0.201 4.119 4.320 -0.000 0.000 0.294 98 K C -1.105 175.283 176.600 -0.354 0.000 1.279 98 K CA 1.505 57.703 56.287 -0.148 0.000 1.004 98 K CB -1.460 30.934 32.500 -0.176 0.000 1.276 98 K HN 0.577 nan 8.250 nan 0.000 0.459 99 Y N 1.036 121.331 120.300 -0.007 0.000 2.391 99 Y HA 0.318 4.868 4.550 -0.000 0.000 0.341 99 Y C 0.851 176.707 175.900 -0.074 0.000 0.965 99 Y CA -0.746 57.327 58.100 -0.045 0.000 1.067 99 Y CB 1.452 39.906 38.460 -0.009 0.000 1.199 99 Y HN 0.192 nan 8.280 nan 0.000 0.450 100 N N 0.294 118.962 118.700 -0.054 0.000 2.377 100 N HA 0.152 4.892 4.740 -0.000 0.000 0.259 100 N C -0.491 174.658 175.510 -0.601 0.000 1.332 100 N CA -0.748 52.120 53.050 -0.303 0.000 0.877 100 N CB 0.518 38.812 38.487 -0.321 0.000 1.299 100 N HN 0.406 nan 8.380 nan 0.000 0.501 101 R N 1.041 121.387 120.500 -0.256 0.000 2.484 101 R HA 0.066 4.406 4.340 -0.000 0.000 0.293 101 R C -1.058 175.010 176.300 -0.386 0.000 1.023 101 R CA -0.148 55.795 56.100 -0.263 0.000 1.037 101 R CB 0.151 30.402 30.300 -0.081 0.000 0.951 101 R HN 0.086 nan 8.270 nan 0.000 0.418 102 F N 3.440 123.371 119.950 -0.032 0.000 2.413 102 F HA 0.164 4.691 4.527 -0.000 0.000 0.359 102 F C 0.518 176.221 175.800 -0.161 0.000 1.122 102 F CA -0.335 57.610 58.000 -0.091 0.000 1.160 102 F CB 0.999 39.960 39.000 -0.066 0.000 1.146 102 F HN 0.524 nan 8.300 nan 0.000 0.514 103 E N 4.378 124.458 120.200 -0.200 0.000 2.183 103 E HA 0.441 4.791 4.350 -0.000 0.000 0.271 103 E C -1.191 175.152 176.600 -0.429 0.000 0.919 103 E CA -0.921 55.264 56.400 -0.359 0.000 0.781 103 E CB 1.009 30.347 29.700 -0.603 0.000 1.140 103 E HN 0.561 nan 8.360 nan 0.000 0.402 104 K N 3.275 123.554 120.400 -0.200 0.000 2.203 104 K HA 0.714 5.034 4.320 -0.000 0.000 0.251 104 K C -0.448 176.139 176.600 -0.023 0.000 0.944 104 K CA -1.117 55.113 56.287 -0.095 0.000 0.829 104 K CB 1.802 34.302 32.500 -0.000 0.000 1.125 104 K HN 0.221 nan 8.250 nan 0.000 0.430 105 R N 2.025 122.560 120.500 0.058 0.000 2.725 105 R HA 0.397 4.737 4.340 -0.000 0.000 0.277 105 R C -0.910 175.479 176.300 0.148 0.000 0.987 105 R CA -0.793 55.362 56.100 0.092 0.000 0.901 105 R CB 1.799 32.189 30.300 0.150 0.000 1.207 105 R HN 1.064 nan 8.270 nan 0.000 0.463 106 H N -0.630 118.454 119.070 0.024 0.000 3.037 106 H HA 0.581 5.137 4.556 -0.000 0.000 0.355 106 H C -1.385 173.947 175.328 0.006 0.000 1.263 106 H CA -0.881 55.173 56.048 0.010 0.000 1.129 106 H CB 2.782 32.542 29.762 -0.003 0.000 1.861 106 H HN 0.452 nan 8.280 nan 0.000 0.546 107 K N 1.022 121.496 120.400 0.124 0.000 2.512 107 K HA 0.371 4.691 4.320 -0.000 0.000 0.263 107 K C -1.484 175.158 176.600 0.070 0.000 0.966 107 K CA -0.789 55.526 56.287 0.046 0.000 0.851 107 K CB 2.134 34.636 32.500 0.005 0.000 1.395 107 K HN 0.639 nan 8.250 nan 0.000 0.440 108 N N 1.437 120.163 118.700 0.043 0.000 2.321 108 N HA 0.451 5.191 4.740 -0.000 0.000 0.299 108 N C -1.380 174.129 175.510 -0.001 0.000 1.048 108 N CA -0.589 52.481 53.050 0.033 0.000 0.836 108 N CB 1.556 40.072 38.487 0.048 0.000 1.269 108 N HN 0.396 nan 8.380 nan 0.000 0.486 109 M N 0.814 120.397 119.600 -0.028 0.000 2.393 109 M HA 0.398 4.878 4.480 -0.000 0.000 0.316 109 M C -0.525 175.786 176.300 0.018 0.000 1.087 109 M CA -0.516 54.765 55.300 -0.032 0.000 0.937 109 M CB 1.862 34.357 32.600 -0.174 0.000 1.668 109 M HN 0.365 nan 8.290 nan 0.000 0.438 110 S N 3.778 119.519 115.700 0.068 0.000 2.485 110 S HA 0.429 4.899 4.470 -0.000 0.000 0.312 110 S C -0.833 173.845 174.600 0.130 0.000 1.102 110 S CA -0.581 57.671 58.200 0.086 0.000 1.066 110 S CB -0.162 63.092 63.200 0.090 0.000 1.102 110 S HN 0.668 nan 8.310 nan 0.000 0.519 111 V N 6.149 126.130 119.914 0.112 0.000 2.498 111 V HA 0.335 4.455 4.120 -0.000 0.000 0.279 111 V C -0.048 176.144 176.094 0.163 0.000 1.048 111 V CA -0.580 61.812 62.300 0.155 0.000 0.967 111 V CB 0.774 32.657 31.823 0.102 0.000 0.988 111 V HN 0.949 nan 8.190 nan 0.000 0.473 112 H N 5.557 124.678 119.070 0.084 0.000 3.082 112 H HA 0.128 4.684 4.556 -0.000 0.000 0.275 112 H C 0.549 175.911 175.328 0.057 0.000 1.032 112 H CA 0.213 56.297 56.048 0.061 0.000 1.477 112 H CB 1.022 30.816 29.762 0.052 0.000 1.520 112 H HN 0.692 nan 8.280 nan 0.000 0.521 113 L N 3.749 124.868 121.223 -0.173 0.000 2.079 113 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 113 L C 0.136 176.901 176.870 -0.175 0.000 1.081 113 L CA 1.761 56.527 54.840 -0.123 0.000 0.752 113 L CB -0.352 41.647 42.059 -0.100 0.000 0.896 113 L HN 0.796 nan 8.230 nan 0.000 0.433 114 S N -5.479 109.949 115.700 -0.453 0.000 2.683 114 S HA 0.338 4.808 4.470 -0.000 0.000 0.278 114 S C -2.476 171.883 174.600 -0.403 0.000 1.059 114 S CA -0.566 57.483 58.200 -0.252 0.000 0.847 114 S CB 0.576 63.762 63.200 -0.024 0.000 1.078 114 S HN -0.179 nan 8.310 nan 0.000 0.456 115 P HA 0.173 nan 4.420 nan 0.000 0.214 115 P C 0.677 178.075 177.300 0.163 0.000 1.162 115 P CA 1.343 64.635 63.100 0.320 0.000 0.879 115 P CB 0.042 31.891 31.700 0.249 0.000 0.786 116 C N -5.363 114.003 119.300 0.110 0.000 4.008 116 C HA 0.299 4.759 4.460 -0.000 0.000 0.312 116 C C 1.663 176.676 174.990 0.039 0.000 2.149 116 C CA -0.572 58.481 59.018 0.059 0.000 1.586 116 C CB -1.694 26.071 27.740 0.042 0.000 3.087 116 C HN 0.106 nan 8.230 nan 0.000 0.531 117 F N 2.568 122.508 119.950 -0.017 0.000 2.146 117 F HA 0.029 4.556 4.527 -0.000 0.000 0.298 117 F C 1.429 177.213 175.800 -0.027 0.000 1.096 117 F CA 1.806 59.796 58.000 -0.017 0.000 1.275 117 F CB 0.121 39.111 39.000 -0.017 0.000 1.008 117 F HN 0.096 nan 8.300 nan 0.000 0.480 118 R N 0.673 121.286 120.500 0.189 0.000 3.416 118 R HA -0.278 4.062 4.340 -0.000 0.000 0.263 118 R C 0.646 177.086 176.300 0.233 0.000 1.053 118 R CA 0.822 56.987 56.100 0.109 0.000 0.705 118 R CB -2.829 27.483 30.300 0.020 0.000 1.124 118 R HN 0.411 nan 8.270 nan 0.000 0.444 119 D N -0.877 119.783 120.400 0.434 0.000 2.178 119 D HA -0.024 4.616 4.640 -0.000 0.000 0.201 119 D C 0.605 176.990 176.300 0.141 0.000 0.980 119 D CA 1.161 55.411 54.000 0.416 0.000 0.842 119 D CB 0.449 41.177 40.800 -0.120 0.000 0.948 119 D HN 0.195 nan 8.370 nan 0.000 0.472 123 G N 3.180 111.970 108.800 -0.017 0.000 2.218 123 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 123 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 123 G C -0.111 174.777 174.900 -0.021 0.000 0.994 123 G CA -0.295 44.792 45.100 -0.021 0.000 0.637 123 G HN 0.568 nan 8.290 nan 0.000 0.505 124 D N 1.048 121.438 120.400 -0.017 0.000 2.372 124 D HA 0.464 5.104 4.640 -0.000 0.000 0.243 124 D C 1.128 177.415 176.300 -0.023 0.000 1.121 124 D CA 0.404 54.393 54.000 -0.017 0.000 0.898 124 D CB 0.959 41.751 40.800 -0.014 0.000 1.202 124 D HN 0.701 nan 8.370 nan 0.000 0.428 125 I N -0.538 120.018 120.570 -0.024 0.000 2.359 125 I HA 0.403 4.573 4.170 -0.000 0.000 0.284 125 I C 0.049 176.152 176.117 -0.024 0.000 1.018 125 I CA -0.887 60.398 61.300 -0.026 0.000 1.173 125 I CB 1.136 39.119 38.000 -0.028 0.000 1.326 125 I HN -0.021 nan 8.210 nan 0.000 0.462 126 V N 2.043 121.944 119.914 -0.023 0.000 3.096 126 V HA 0.702 4.822 4.120 -0.000 0.000 0.319 126 V C 0.147 176.231 176.094 -0.017 0.000 1.103 126 V CA -0.360 61.928 62.300 -0.020 0.000 1.016 126 V CB 1.677 33.489 31.823 -0.019 0.000 1.090 126 V HN 0.746 nan 8.190 nan 0.000 0.449 127 T N 1.530 116.078 114.554 -0.009 0.000 2.824 127 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 127 T C -0.610 174.101 174.700 0.019 0.000 0.995 127 T CA -0.263 61.837 62.100 0.000 0.000 1.009 127 T CB 1.567 70.439 68.868 0.006 0.000 0.955 127 T HN 0.875 nan 8.240 nan 0.000 0.452 128 V N 2.171 122.101 119.914 0.027 0.000 2.581 128 V HA 0.899 5.019 4.120 -0.000 0.000 0.303 128 V C 0.083 176.292 176.094 0.192 0.000 1.041 128 V CA -0.238 62.114 62.300 0.087 0.000 0.907 128 V CB 1.672 33.507 31.823 0.020 0.000 0.994 128 V HN 1.019 nan 8.190 nan 0.000 0.442 129 G N 3.412 112.379 108.800 0.279 0.000 2.482 129 G HA2 0.539 4.499 3.960 -0.000 0.000 0.317 129 G HA3 0.539 4.499 3.960 -0.000 0.000 0.317 129 G C -0.904 174.163 174.900 0.278 0.000 1.241 129 G CA -0.593 44.665 45.100 0.263 0.000 0.967 129 G HN 0.847 nan 8.290 nan 0.000 0.482 130 E N -0.380 119.854 120.200 0.058 0.000 2.360 130 E HA 0.402 4.752 4.350 -0.000 0.000 0.269 130 E C -0.553 175.860 176.600 -0.313 0.000 1.022 130 E CA -0.192 55.883 56.400 -0.543 0.000 0.887 130 E CB 0.519 29.968 29.700 -0.418 0.000 0.990 130 E HN 0.407 nan 8.360 nan 0.000 0.426 131 C N 3.832 122.902 119.300 -0.383 0.000 3.090 131 C HA 0.434 4.894 4.460 -0.000 0.000 0.305 131 C C -0.238 174.647 174.990 -0.176 0.000 1.292 131 C CA -1.039 57.868 59.018 -0.185 0.000 1.482 131 C CB 1.641 29.325 27.740 -0.093 0.000 1.897 131 C HN 0.850 nan 8.230 nan 0.000 0.469 132 R N 1.462 121.897 120.500 -0.108 0.000 2.705 132 R HA 0.024 4.364 4.340 -0.000 0.000 0.264 132 R C -2.485 173.763 176.300 -0.087 0.000 0.988 132 R CA -0.135 55.913 56.100 -0.087 0.000 1.103 132 R CB 0.077 30.343 30.300 -0.058 0.000 0.950 132 R HN 0.413 nan 8.270 nan 0.000 0.427 133 P HA 0.016 nan 4.420 nan 0.000 0.265 133 P C 0.418 177.682 177.300 -0.061 0.000 1.222 133 P CA 0.252 63.315 63.100 -0.062 0.000 0.767 133 P CB 0.372 32.045 31.700 -0.046 0.000 0.801 134 L N 1.520 122.706 121.223 -0.061 0.000 2.095 134 L HA -0.025 4.315 4.340 -0.000 0.000 0.204 134 L C 1.248 178.023 176.870 -0.158 0.000 1.080 134 L CA 1.291 56.059 54.840 -0.119 0.000 0.759 134 L CB -0.245 41.743 42.059 -0.118 0.000 0.914 134 L HN 0.465 nan 8.230 nan 0.000 0.439 135 S N -3.145 112.506 115.700 -0.081 0.000 2.705 135 S HA 0.350 4.820 4.470 -0.000 0.000 0.280 135 S C 0.302 174.898 174.600 -0.006 0.000 1.174 135 S CA -0.966 57.202 58.200 -0.053 0.000 0.823 135 S CB 1.716 64.900 63.200 -0.026 0.000 1.162 135 S HN -0.206 nan 8.310 nan 0.000 0.487 136 K N 0.802 121.205 120.400 0.006 0.000 2.026 136 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 136 K C 2.122 178.745 176.600 0.038 0.000 1.048 136 K CA 2.068 58.365 56.287 0.017 0.000 0.929 136 K CB -1.125 31.385 32.500 0.017 0.000 0.713 136 K HN 0.763 nan 8.250 nan 0.000 0.439 137 T N 0.798 115.383 114.554 0.052 0.000 2.915 137 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 137 T C 0.943 175.708 174.700 0.108 0.000 1.071 137 T CA 0.402 62.547 62.100 0.074 0.000 1.132 137 T CB 0.099 69.011 68.868 0.074 0.000 0.878 137 T HN -0.140 nan 8.240 nan 0.000 0.479 141 N N 0.300 119.134 118.700 0.223 0.000 2.328 141 N HA 0.617 5.357 4.740 -0.000 0.000 0.299 141 N C -1.431 174.160 175.510 0.134 0.000 1.179 141 N CA -0.663 52.485 53.050 0.163 0.000 0.793 141 N CB 2.620 41.172 38.487 0.109 0.000 1.366 141 N HN 0.254 nan 8.380 nan 0.000 0.493 142 V N 2.603 122.567 119.914 0.083 0.000 2.415 142 V HA 0.029 4.149 4.120 -0.000 0.000 0.267 142 V C 1.541 177.647 176.094 0.021 0.000 1.042 142 V CA -0.186 62.138 62.300 0.040 0.000 1.000 142 V CB 0.573 32.397 31.823 0.001 0.000 1.015 142 V HN 0.532 nan 8.190 nan 0.000 0.478 143 L N 5.503 126.742 121.223 0.027 0.000 2.023 143 L HA 0.143 4.483 4.340 -0.000 0.000 0.205 143 L C 0.961 177.820 176.870 -0.018 0.000 1.073 143 L CA 1.739 56.586 54.840 0.012 0.000 0.745 143 L CB -0.190 41.885 42.059 0.026 0.000 0.900 143 L HN 0.809 nan 8.230 nan 0.000 0.435 144 K N -1.802 118.585 120.400 -0.022 0.000 2.685 144 K HA 0.177 4.497 4.320 -0.000 0.000 0.290 144 K C -1.570 175.009 176.600 -0.035 0.000 1.018 144 K CA -0.559 55.703 56.287 -0.042 0.000 0.860 144 K CB 0.515 32.992 32.500 -0.038 0.000 1.498 144 K HN -0.235 nan 8.250 nan 0.000 0.390 145 V N 2.464 122.352 119.914 -0.043 0.000 2.461 145 V HA 0.182 4.303 4.120 -0.000 0.000 0.275 145 V C 0.902 176.980 176.094 -0.026 0.000 1.047 145 V CA 0.440 62.721 62.300 -0.033 0.000 0.955 145 V CB 0.854 32.656 31.823 -0.034 0.000 0.988 145 V HN 0.921 nan 8.190 nan 0.000 0.471 146 T N 6.146 120.687 114.554 -0.022 0.000 2.668 146 T HA 0.068 4.418 4.350 -0.000 0.000 0.262 146 T C 0.325 175.014 174.700 -0.019 0.000 1.045 146 T CA 1.232 63.321 62.100 -0.019 0.000 1.152 146 T CB -0.036 68.821 68.868 -0.018 0.000 0.864 146 T HN 0.671 nan 8.240 nan 0.000 0.419 147 K N -0.783 119.606 120.400 -0.019 0.000 2.568 147 K HA 0.662 4.982 4.320 -0.000 0.000 0.273 147 K C -1.041 175.548 176.600 -0.017 0.000 0.951 147 K CA -0.733 55.544 56.287 -0.018 0.000 0.854 147 K CB 2.227 34.717 32.500 -0.018 0.000 1.424 147 K HN 0.188 nan 8.250 nan 0.000 0.427 148 A N 0.000 122.811 122.820 -0.014 0.000 2.254 148 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 148 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 148 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486