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 2c5r_1_F DATA FIRST_RESID 66 DATA SEQUENCE NLSACEVAVL DLYEQSNIRI PSDIIEDLVN QRLQSEQEVL NYIETQRTYW DATA SEQUENCE KLENQKKLYR GSLK 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 66 N HA 0.000 nan 4.740 nan 0.000 0.220 66 N C 0.000 175.510 175.510 0.001 0.000 1.280 66 N CA 0.000 53.050 53.050 0.001 0.000 0.885 66 N CB 0.000 38.487 38.487 0.000 0.000 1.341 67 L N 0.778 122.003 121.223 0.003 0.000 2.415 67 L HA 0.533 4.869 4.340 -0.007 0.000 0.256 67 L C 0.806 177.679 176.870 0.004 0.000 1.010 67 L CA -1.024 53.818 54.840 0.003 0.000 0.826 67 L CB 1.716 43.779 42.059 0.007 0.000 1.405 67 L HN 0.554 nan 8.230 nan 0.000 0.410 68 S N 0.681 116.383 115.700 0.003 0.000 2.558 68 S HA 0.161 4.627 4.470 -0.007 0.000 0.291 68 S C 1.197 175.803 174.600 0.009 0.000 1.306 68 S CA 0.231 58.433 58.200 0.003 0.000 1.056 68 S CB 1.310 64.510 63.200 -0.001 0.000 0.836 68 S HN 0.771 nan 8.310 nan 0.000 0.504 69 A N 3.451 126.276 122.820 0.008 0.000 1.883 69 A HA -0.131 4.185 4.320 -0.007 0.000 0.217 69 A C 2.587 180.181 177.584 0.017 0.000 1.186 69 A CA 1.804 53.848 52.037 0.012 0.000 0.624 69 A CB -1.821 17.185 19.000 0.009 0.000 0.822 69 A HN 1.649 nan 8.150 nan 0.000 0.444 70 C N -0.911 118.399 119.300 0.016 0.000 2.448 70 C HA 0.073 4.529 4.460 -0.007 0.000 0.280 70 C C 2.152 177.163 174.990 0.034 0.000 1.398 70 C CA 0.867 59.899 59.018 0.023 0.000 1.774 70 C CB -1.381 26.371 27.740 0.019 0.000 1.888 70 C HN 0.640 nan 8.230 nan 0.000 0.519 71 E N 1.183 121.401 120.200 0.030 0.000 2.015 71 E HA -0.118 4.228 4.350 -0.007 0.000 0.191 71 E C 2.377 179.006 176.600 0.049 0.000 0.991 71 E CA 1.577 58.002 56.400 0.040 0.000 0.802 71 E CB -0.150 29.565 29.700 0.025 0.000 0.759 71 E HN 0.548 nan 8.360 nan 0.000 0.447 72 V N 1.606 121.541 119.914 0.036 0.000 2.453 72 V HA -0.323 3.793 4.120 -0.007 0.000 0.252 72 V C 2.285 178.407 176.094 0.046 0.000 1.068 72 V CA 1.783 64.106 62.300 0.038 0.000 1.070 72 V CB -0.876 30.962 31.823 0.026 0.000 0.664 72 V HN 0.336 nan 8.190 nan 0.000 0.461 73 A N -0.095 122.750 122.820 0.042 0.000 1.865 73 A HA -0.190 4.126 4.320 -0.007 0.000 0.217 73 A C 2.403 180.023 177.584 0.061 0.000 1.191 73 A CA 2.435 54.497 52.037 0.042 0.000 0.623 73 A CB -0.733 18.287 19.000 0.033 0.000 0.826 73 A HN 0.354 nan 8.150 nan 0.000 0.444 74 V N 0.178 120.144 119.914 0.087 0.000 2.323 74 V HA -0.209 3.907 4.120 -0.007 0.000 0.244 74 V C 2.551 178.792 176.094 0.244 0.000 1.041 74 V CA 1.711 64.095 62.300 0.140 0.000 1.025 74 V CB -0.850 31.075 31.823 0.170 0.000 0.656 74 V HN 0.566 nan 8.190 nan 0.000 0.451 75 L N 0.269 121.612 121.223 0.198 0.000 2.051 75 L HA -0.265 4.071 4.340 -0.007 0.000 0.214 75 L C 2.230 179.206 176.870 0.176 0.000 1.076 75 L CA 1.813 56.766 54.840 0.189 0.000 0.758 75 L CB -0.895 41.214 42.059 0.084 0.000 0.890 75 L HN 0.376 nan 8.230 nan 0.000 0.433 76 D N -0.199 120.267 120.400 0.111 0.000 2.269 76 D HA -0.087 4.549 4.640 -0.007 0.000 0.208 76 D C 2.316 178.653 176.300 0.061 0.000 0.963 76 D CA 0.646 54.692 54.000 0.077 0.000 0.864 76 D CB -0.123 40.705 40.800 0.046 0.000 0.936 76 D HN 0.224 nan 8.370 nan 0.000 0.505 77 L N -0.279 120.973 121.223 0.048 0.000 2.013 77 L HA -0.253 4.083 4.340 -0.007 0.000 0.212 77 L C 2.147 178.983 176.870 -0.056 0.000 1.073 77 L CA 1.406 56.224 54.840 -0.037 0.000 0.753 77 L CB -0.345 41.646 42.059 -0.113 0.000 0.890 77 L HN 0.081 nan 8.230 nan 0.000 0.432 78 Y N -0.517 119.793 120.300 0.015 0.000 2.224 78 Y HA -0.234 4.312 4.550 -0.007 0.000 0.289 78 Y C 2.678 178.584 175.900 0.009 0.000 1.146 78 Y CA 1.163 59.271 58.100 0.014 0.000 1.182 78 Y CB -0.180 38.290 38.460 0.016 0.000 0.983 78 Y HN 0.166 nan 8.280 nan 0.000 0.524 79 E N 0.388 120.683 120.200 0.159 0.000 2.023 79 E HA -0.288 4.058 4.350 -0.007 0.000 0.196 79 E C 2.069 178.700 176.600 0.052 0.000 1.003 79 E CA 1.732 58.183 56.400 0.086 0.000 0.809 79 E CB -0.413 29.324 29.700 0.061 0.000 0.755 79 E HN 0.615 nan 8.360 nan 0.000 0.449 80 Q N 0.274 120.094 119.800 0.033 0.000 2.096 80 Q HA -0.139 4.197 4.340 -0.007 0.000 0.208 80 Q C 2.002 178.006 176.000 0.006 0.000 0.993 80 Q CA 1.705 57.514 55.803 0.011 0.000 0.862 80 Q CB -0.177 28.558 28.738 -0.004 0.000 0.915 80 Q HN 0.023 nan 8.270 nan 0.000 0.416 81 S N 0.797 116.496 115.700 -0.002 0.000 2.720 81 S HA 0.009 4.475 4.470 -0.007 0.000 0.222 81 S C -0.171 174.448 174.600 0.031 0.000 0.958 81 S CA -0.133 58.066 58.200 -0.001 0.000 0.943 81 S CB -0.172 63.006 63.200 -0.037 0.000 0.779 81 S HN 0.359 nan 8.310 nan 0.000 0.526 82 N N 1.485 120.211 118.700 0.043 0.000 2.714 82 N HA -0.162 4.574 4.740 -0.007 0.000 0.253 82 N C -0.864 174.684 175.510 0.063 0.000 1.024 82 N CA 0.753 53.830 53.050 0.045 0.000 0.726 82 N CB -1.356 37.148 38.487 0.028 0.000 0.908 82 N HN 0.481 nan 8.380 nan 0.000 0.542 83 I N 0.638 121.271 120.570 0.106 0.000 2.406 83 I HA 0.273 4.439 4.170 -0.007 0.000 0.290 83 I C 0.676 176.842 176.117 0.081 0.000 0.999 83 I CA -0.694 60.681 61.300 0.126 0.000 1.124 83 I CB 1.777 39.933 38.000 0.261 0.000 1.289 83 I HN -0.194 nan 8.210 nan 0.000 0.441 84 R N 5.738 126.254 120.500 0.027 0.000 2.298 84 R HA 0.450 4.785 4.340 -0.007 0.000 0.310 84 R C -0.626 175.634 176.300 -0.066 0.000 1.068 84 R CA -0.656 55.434 56.100 -0.018 0.000 0.957 84 R CB 1.125 31.409 30.300 -0.027 0.000 1.003 84 R HN 0.426 nan 8.270 nan 0.000 0.454 85 I N 5.651 126.154 120.570 -0.112 0.000 2.325 85 I HA 0.211 4.377 4.170 -0.007 0.000 0.291 85 I C -1.688 174.342 176.117 -0.146 0.000 1.019 85 I CA -2.642 58.552 61.300 -0.177 0.000 1.302 85 I CB 0.759 38.610 38.000 -0.248 0.000 1.401 85 I HN 0.302 nan 8.210 nan 0.000 0.485 86 P HA 0.063 nan 4.420 nan 0.000 0.270 86 P C 0.737 177.924 177.300 -0.187 0.000 1.227 86 P CA -0.057 62.908 63.100 -0.226 0.000 0.788 86 P CB 0.481 31.943 31.700 -0.396 0.000 0.926 87 S N -1.489 114.104 115.700 -0.179 0.000 2.524 87 S HA -0.043 4.423 4.470 -0.007 0.000 0.216 87 S C 1.088 175.640 174.600 -0.081 0.000 0.987 87 S CA 0.199 58.334 58.200 -0.109 0.000 0.909 87 S CB -0.503 62.649 63.200 -0.081 0.000 0.781 87 S HN 0.389 nan 8.310 nan 0.000 0.521 88 D N 2.228 122.550 120.400 -0.130 0.000 2.178 88 D HA -0.039 4.597 4.640 -0.007 0.000 0.201 88 D C 1.819 178.158 176.300 0.065 0.000 0.980 88 D CA 1.107 55.090 54.000 -0.029 0.000 0.842 88 D CB -0.112 40.659 40.800 -0.048 0.000 0.948 88 D HN 0.452 nan 8.370 nan 0.000 0.472 89 I N 1.238 121.821 120.570 0.020 0.000 2.233 89 I HA -0.199 3.966 4.170 -0.007 0.000 0.243 89 I C 2.526 178.703 176.117 0.100 0.000 1.093 89 I CA 0.478 61.836 61.300 0.097 0.000 1.380 89 I CB -0.177 37.844 38.000 0.035 0.000 1.067 89 I HN -0.060 nan 8.210 nan 0.000 0.413 90 I N 0.956 121.544 120.570 0.031 0.000 2.113 90 I HA -0.330 3.836 4.170 -0.007 0.000 0.242 90 I C 2.501 178.645 176.117 0.045 0.000 1.064 90 I CA 1.802 63.120 61.300 0.029 0.000 1.320 90 I CB -1.264 36.732 38.000 -0.006 0.000 1.028 90 I HN 0.285 nan 8.210 nan 0.000 0.406 91 E N 1.533 121.756 120.200 0.039 0.000 2.026 91 E HA -0.257 4.088 4.350 -0.007 0.000 0.206 91 E C 1.756 178.393 176.600 0.062 0.000 1.028 91 E CA 2.157 58.583 56.400 0.042 0.000 0.845 91 E CB -0.198 29.529 29.700 0.044 0.000 0.772 91 E HN 0.403 nan 8.360 nan 0.000 0.462 92 D N -0.394 120.073 120.400 0.112 0.000 2.182 92 D HA -0.167 4.469 4.640 -0.007 0.000 0.201 92 D C 1.907 178.260 176.300 0.089 0.000 0.986 92 D CA 0.608 54.692 54.000 0.140 0.000 0.847 92 D CB -0.333 40.615 40.800 0.247 0.000 0.942 92 D HN 0.141 nan 8.370 nan 0.000 0.467 93 L N 0.818 122.120 121.223 0.131 0.000 2.046 93 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 93 L C 2.342 179.170 176.870 -0.070 0.000 1.077 93 L CA 1.241 56.089 54.840 0.013 0.000 0.747 93 L CB -0.511 41.612 42.059 0.107 0.000 0.896 93 L HN 0.079 nan 8.230 nan 0.000 0.432 94 V N -1.790 118.110 119.914 -0.023 0.000 2.244 94 V HA -0.153 3.963 4.120 -0.007 0.000 0.244 94 V C 1.369 177.434 176.094 -0.049 0.000 1.042 94 V CA 1.589 63.871 62.300 -0.030 0.000 1.006 94 V CB -1.581 30.236 31.823 -0.010 0.000 0.641 94 V HN 0.585 nan 8.190 nan 0.000 0.446 95 N N 1.792 120.468 118.700 -0.040 0.000 2.780 95 N HA -0.031 4.705 4.740 -0.007 0.000 0.250 95 N C 0.895 176.350 175.510 -0.093 0.000 1.409 95 N CA 0.589 53.609 53.050 -0.049 0.000 0.965 95 N CB -0.311 38.159 38.487 -0.028 0.000 1.314 95 N HN 0.776 nan 8.380 nan 0.000 0.526 96 Q N -0.562 119.160 119.800 -0.130 0.000 2.046 96 Q HA 0.132 4.468 4.340 -0.007 0.000 0.226 96 Q C -0.164 175.761 176.000 -0.126 0.000 0.755 96 Q CA -0.369 55.332 55.803 -0.171 0.000 0.924 96 Q CB 0.636 29.172 28.738 -0.337 0.000 1.188 96 Q HN 0.115 nan 8.270 nan 0.000 0.450 97 R N 1.514 121.957 120.500 -0.094 0.000 3.211 97 R HA -0.173 4.163 4.340 -0.007 0.000 0.240 97 R C -0.090 176.171 176.300 -0.065 0.000 0.915 97 R CA 0.497 56.558 56.100 -0.065 0.000 0.621 97 R CB -2.905 27.368 30.300 -0.044 0.000 1.008 97 R HN 0.364 nan 8.270 nan 0.000 0.471 98 L N 0.559 121.730 121.223 -0.087 0.000 2.506 98 L HA -0.106 4.230 4.340 -0.007 0.000 0.281 98 L C 2.299 179.151 176.870 -0.030 0.000 1.228 98 L CA 0.535 55.337 54.840 -0.064 0.000 0.850 98 L CB 0.308 42.324 42.059 -0.072 0.000 1.110 98 L HN 0.378 nan 8.230 nan 0.000 0.496 99 Q N 1.487 121.277 119.800 -0.018 0.000 2.165 99 Q HA 0.017 4.353 4.340 -0.007 0.000 0.197 99 Q C 0.581 176.582 176.000 0.002 0.000 0.952 99 Q CA 0.657 56.455 55.803 -0.008 0.000 0.848 99 Q CB 0.326 29.060 28.738 -0.007 0.000 0.931 99 Q HN 0.761 nan 8.270 nan 0.000 0.470 100 S N -0.156 115.549 115.700 0.008 0.000 2.722 100 S HA 0.251 4.717 4.470 -0.007 0.000 0.292 100 S C 0.413 175.027 174.600 0.024 0.000 1.135 100 S CA -0.674 57.535 58.200 0.015 0.000 1.003 100 S CB 1.627 64.837 63.200 0.015 0.000 1.067 100 S HN 0.333 nan 8.310 nan 0.000 0.546 101 E N 0.169 120.386 120.200 0.028 0.000 2.051 101 E HA -0.197 4.149 4.350 -0.007 0.000 0.192 101 E C 1.793 178.423 176.600 0.050 0.000 0.991 101 E CA 0.888 57.312 56.400 0.040 0.000 0.799 101 E CB -0.253 29.468 29.700 0.034 0.000 0.748 101 E HN 0.566 nan 8.360 nan 0.000 0.449 102 Q N 1.233 121.056 119.800 0.039 0.000 2.142 102 Q HA -0.274 4.062 4.340 -0.007 0.000 0.213 102 Q C 1.681 177.716 176.000 0.059 0.000 1.004 102 Q CA 1.938 57.767 55.803 0.043 0.000 0.883 102 Q CB -0.175 28.582 28.738 0.031 0.000 0.939 102 Q HN 0.391 nan 8.270 nan 0.000 0.413 103 E N -1.433 118.799 120.200 0.055 0.000 2.076 103 E HA -0.080 4.266 4.350 -0.007 0.000 0.190 103 E C 2.052 178.716 176.600 0.106 0.000 0.979 103 E CA 0.961 57.401 56.400 0.066 0.000 0.807 103 E CB 0.060 29.782 29.700 0.037 0.000 0.761 103 E HN 0.139 nan 8.360 nan 0.000 0.454 104 V N 2.023 121.993 119.914 0.093 0.000 2.231 104 V HA -0.300 3.816 4.120 -0.007 0.000 0.248 104 V C 2.410 178.621 176.094 0.195 0.000 1.054 104 V CA 1.815 64.193 62.300 0.129 0.000 1.015 104 V CB -0.518 31.360 31.823 0.093 0.000 0.638 104 V HN 0.320 nan 8.190 nan 0.000 0.444 105 L N 0.081 121.402 121.223 0.164 0.000 2.043 105 L HA -0.289 4.047 4.340 -0.007 0.000 0.212 105 L C 2.292 179.262 176.870 0.167 0.000 1.075 105 L CA 2.296 57.246 54.840 0.183 0.000 0.752 105 L CB -0.535 41.599 42.059 0.124 0.000 0.891 105 L HN 0.471 nan 8.230 nan 0.000 0.432 106 N N -1.950 116.834 118.700 0.140 0.000 2.289 106 N HA -0.256 4.480 4.740 -0.007 0.000 0.184 106 N C 1.631 177.219 175.510 0.130 0.000 1.016 106 N CA 1.252 54.373 53.050 0.118 0.000 0.872 106 N CB -0.106 38.444 38.487 0.105 0.000 0.973 106 N HN 0.415 nan 8.380 nan 0.000 0.433 107 Y N 1.479 121.812 120.300 0.055 0.000 2.201 107 Y HA 0.071 4.617 4.550 -0.006 0.000 0.292 107 Y C 1.974 177.907 175.900 0.054 0.000 1.119 107 Y CA 0.893 59.019 58.100 0.042 0.000 1.127 107 Y CB -0.243 38.235 38.460 0.030 0.000 1.019 107 Y HN -0.065 nan 8.280 nan 0.000 0.514 108 I N 0.335 120.943 120.570 0.064 0.000 2.194 108 I HA -0.313 3.852 4.170 -0.007 0.000 0.246 108 I C 2.264 178.366 176.117 -0.024 0.000 1.093 108 I CA 1.588 62.879 61.300 -0.015 0.000 1.355 108 I CB -0.381 37.654 38.000 0.059 0.000 1.046 108 I HN 0.269 nan 8.210 nan 0.000 0.413 109 E N 0.498 120.733 120.200 0.060 0.000 2.110 109 E HA -0.162 4.183 4.350 -0.007 0.000 0.193 109 E C 2.240 178.844 176.600 0.007 0.000 0.988 109 E CA 1.673 58.116 56.400 0.071 0.000 0.804 109 E CB -0.444 29.311 29.700 0.091 0.000 0.745 109 E HN 0.477 nan 8.360 nan 0.000 0.458 110 T N 1.092 115.607 114.554 -0.065 0.000 2.867 110 T HA -0.126 4.220 4.350 -0.007 0.000 0.268 110 T C 1.766 176.416 174.700 -0.083 0.000 1.057 110 T CA 0.981 63.034 62.100 -0.079 0.000 1.136 110 T CB -0.014 68.781 68.868 -0.121 0.000 0.874 110 T HN -0.017 nan 8.240 nan 0.000 0.466 111 Q N 0.811 120.513 119.800 -0.164 0.000 2.172 111 Q HA 0.147 4.483 4.340 -0.007 0.000 0.200 111 Q C 2.433 178.553 176.000 0.200 0.000 0.964 111 Q CA 1.034 56.805 55.803 -0.053 0.000 0.855 111 Q CB -0.158 28.471 28.738 -0.180 0.000 0.918 111 Q HN 0.451 nan 8.270 nan 0.000 0.444 112 R N -0.873 119.700 120.500 0.121 0.000 2.092 112 R HA -0.023 4.313 4.340 -0.007 0.000 0.231 112 R C 2.078 178.464 176.300 0.144 0.000 1.119 112 R CA 1.612 57.806 56.100 0.157 0.000 0.970 112 R CB -0.477 29.882 30.300 0.098 0.000 0.864 112 R HN 0.234 nan 8.270 nan 0.000 0.440 113 T N 0.913 115.522 114.554 0.092 0.000 2.759 113 T HA -0.222 4.123 4.350 -0.007 0.000 0.269 113 T C 1.549 176.269 174.700 0.034 0.000 1.042 113 T CA 1.507 63.641 62.100 0.057 0.000 1.140 113 T CB -0.458 68.431 68.868 0.035 0.000 0.864 113 T HN 0.357 nan 8.240 nan 0.000 0.455 114 Y N 0.081 120.332 120.300 -0.081 0.000 2.128 114 Y HA -0.189 4.357 4.550 -0.006 0.000 0.284 114 Y C 2.024 177.802 175.900 -0.202 0.000 1.154 114 Y CA 1.158 59.128 58.100 -0.216 0.000 1.149 114 Y CB -0.426 37.813 38.460 -0.368 0.000 0.976 114 Y HN 0.244 nan 8.280 nan 0.000 0.505 115 W N 0.981 122.246 121.300 -0.058 0.000 2.476 115 W HA -0.017 4.639 4.660 -0.008 0.000 0.281 115 W C 2.601 179.050 176.519 -0.116 0.000 1.230 115 W CA 0.972 58.250 57.345 -0.111 0.000 1.287 115 W CB -0.149 29.339 29.460 0.046 0.000 1.108 115 W HN -0.057 nan 8.180 nan 0.000 0.567 116 K N 0.306 120.790 120.400 0.139 0.000 2.074 116 K HA -0.247 4.068 4.320 -0.007 0.000 0.209 116 K C 1.747 178.340 176.600 -0.010 0.000 1.048 116 K CA 1.436 57.758 56.287 0.060 0.000 0.926 116 K CB -0.353 32.175 32.500 0.047 0.000 0.713 116 K HN 0.074 nan 8.250 nan 0.000 0.444 117 L N 1.366 122.534 121.223 -0.091 0.000 2.109 117 L HA -0.060 4.276 4.340 -0.007 0.000 0.207 117 L C 2.340 179.109 176.870 -0.168 0.000 1.086 117 L CA 1.666 56.425 54.840 -0.136 0.000 0.760 117 L CB -0.921 41.019 42.059 -0.198 0.000 0.910 117 L HN 0.270 nan 8.230 nan 0.000 0.437 118 E N -0.180 119.861 120.200 -0.264 0.000 2.072 118 E HA -0.156 4.190 4.350 -0.007 0.000 0.191 118 E C 1.875 178.464 176.600 -0.019 0.000 0.985 118 E CA 1.045 57.299 56.400 -0.242 0.000 0.801 118 E CB -0.038 29.401 29.700 -0.434 0.000 0.750 118 E HN 0.334 nan 8.360 nan 0.000 0.452 119 N N 0.178 118.918 118.700 0.067 0.000 2.512 119 N HA -0.108 4.628 4.740 -0.007 0.000 0.183 119 N C 1.301 176.828 175.510 0.029 0.000 1.073 119 N CA 0.536 53.631 53.050 0.075 0.000 0.911 119 N CB 0.033 38.576 38.487 0.093 0.000 0.964 119 N HN 0.325 nan 8.380 nan 0.000 0.447 120 Q N 0.370 120.171 119.800 0.003 0.000 2.398 120 Q HA 0.093 4.428 4.340 -0.007 0.000 0.204 120 Q C -0.017 175.978 176.000 -0.009 0.000 0.932 120 Q CA 0.324 56.124 55.803 -0.005 0.000 0.916 120 Q CB 0.391 29.119 28.738 -0.017 0.000 1.024 120 Q HN 0.175 nan 8.270 nan 0.000 0.504 121 K N 1.315 121.704 120.400 -0.017 0.000 2.414 121 K HA 0.042 4.358 4.320 -0.007 0.000 0.272 121 K C -0.277 176.327 176.600 0.007 0.000 0.993 121 K CA 0.252 56.530 56.287 -0.015 0.000 0.964 121 K CB 0.559 33.043 32.500 -0.027 0.000 0.925 121 K HN -0.145 nan 8.250 nan 0.000 0.487 122 K N 3.688 124.097 120.400 0.015 0.000 2.240 122 K HA 0.144 4.460 4.320 -0.007 0.000 0.271 122 K C -0.751 175.879 176.600 0.050 0.000 1.018 122 K CA -0.748 55.556 56.287 0.029 0.000 0.874 122 K CB 0.829 33.347 32.500 0.030 0.000 1.098 122 K HN 0.328 nan 8.250 nan 0.000 0.458 123 L N 5.366 126.615 121.223 0.044 0.000 2.416 123 L HA 0.106 4.442 4.340 -0.007 0.000 0.272 123 L C -0.926 175.996 176.870 0.088 0.000 1.161 123 L CA 0.088 54.962 54.840 0.057 0.000 0.845 123 L CB 0.141 42.215 42.059 0.024 0.000 1.119 123 L HN 0.513 nan 8.230 nan 0.000 0.464 124 Y N 5.328 125.628 120.300 0.001 0.000 2.504 124 Y HA 0.425 4.975 4.550 -0.000 0.000 0.351 124 Y C -0.080 175.821 175.900 0.002 0.000 0.988 124 Y CA -0.556 57.544 58.100 0.000 0.000 1.239 124 Y CB 0.172 38.632 38.460 -0.000 0.000 1.128 124 Y HN 0.640 nan 8.280 nan 0.000 0.525 125 R N 3.697 123.872 120.500 -0.542 0.000 2.221 125 R HA 0.354 4.690 4.340 -0.007 0.000 0.327 125 R C 1.090 177.081 176.300 -0.514 0.000 1.033 125 R CA -0.006 55.851 56.100 -0.406 0.000 0.887 125 R CB 0.920 31.090 30.300 -0.216 0.000 1.057 125 R HN 0.880 nan 8.270 nan 0.000 0.455 126 G N 1.311 109.947 108.800 -0.272 0.000 2.650 126 G HA2 -0.118 3.838 3.960 -0.007 0.000 0.214 126 G HA3 -0.118 3.838 3.960 -0.007 0.000 0.214 126 G C 0.203 175.038 174.900 -0.108 0.000 1.136 126 G CA 0.505 45.516 45.100 -0.148 0.000 0.789 126 G HN 0.662 nan 8.290 nan 0.000 0.536 127 S N -1.575 114.058 115.700 -0.112 0.000 2.618 127 S HA 0.651 5.116 4.470 -0.007 0.000 0.277 127 S C -0.821 173.731 174.600 -0.081 0.000 1.138 127 S CA -0.754 57.400 58.200 -0.076 0.000 0.844 127 S CB 2.139 65.310 63.200 -0.049 0.000 1.127 127 S HN 0.687 nan 8.310 nan 0.000 0.474 128 L N -0.815 120.372 121.223 -0.059 0.000 3.153 128 L HA 0.690 5.026 4.340 -0.007 0.000 0.354 128 L C -0.536 176.314 176.870 -0.035 0.000 1.300 128 L CA 1.260 56.070 54.840 -0.050 0.000 0.831 128 L CB -0.310 41.713 42.059 -0.060 0.000 1.209 128 L HN 1.442 nan 8.230 nan 0.000 0.574 129 K N 0.000 120.383 120.400 -0.028 0.000 2.780 129 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 129 K CA 0.000 nan 56.287 nan 0.000 0.838 129 K CB 0.000 nan 32.500 nan 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543