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_C 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 0.000 175.512 175.510 0.004 0.000 1.280 66 N CA 0.000 53.052 53.050 0.003 0.000 0.885 66 N CB 0.000 38.488 38.487 0.002 0.000 1.341 67 L N 0.431 121.658 121.223 0.006 0.000 2.271 67 L HA 0.586 4.927 4.340 0.002 0.000 0.265 67 L C 1.171 178.045 176.870 0.008 0.000 1.013 67 L CA -0.987 53.858 54.840 0.008 0.000 0.820 67 L CB 1.367 43.434 42.059 0.013 0.000 1.352 67 L HN 0.436 nan 8.230 nan 0.000 0.443 68 S N 0.163 115.867 115.700 0.008 0.000 2.560 68 S HA 0.175 4.646 4.470 0.002 0.000 0.284 68 S C 1.015 175.623 174.600 0.012 0.000 1.327 68 S CA 0.112 58.316 58.200 0.007 0.000 1.055 68 S CB 1.313 64.516 63.200 0.004 0.000 0.868 68 S HN 0.690 nan 8.310 nan 0.000 0.506 69 A N 3.612 126.438 122.820 0.010 0.000 1.898 69 A HA -0.082 4.239 4.320 0.002 0.000 0.216 69 A C 2.581 180.175 177.584 0.016 0.000 1.181 69 A CA 1.590 53.634 52.037 0.012 0.000 0.620 69 A CB -1.782 17.223 19.000 0.008 0.000 0.819 69 A HN 1.518 nan 8.150 nan 0.000 0.442 70 C N -0.729 118.581 119.300 0.016 0.000 2.422 70 C HA -0.032 4.429 4.460 0.002 0.000 0.279 70 C C 2.216 177.226 174.990 0.033 0.000 1.305 70 C CA 1.091 60.122 59.018 0.021 0.000 1.757 70 C CB -1.487 26.264 27.740 0.018 0.000 1.962 70 C HN 0.644 nan 8.230 nan 0.000 0.499 71 E N 1.004 121.223 120.200 0.033 0.000 2.031 71 E HA -0.139 4.212 4.350 0.002 0.000 0.193 71 E C 2.408 179.041 176.600 0.055 0.000 0.994 71 E CA 1.755 58.184 56.400 0.048 0.000 0.800 71 E CB -0.187 29.534 29.700 0.036 0.000 0.752 71 E HN 0.556 nan 8.360 nan 0.000 0.447 72 V N 1.387 121.324 119.914 0.040 0.000 2.324 72 V HA -0.357 3.764 4.120 0.002 0.000 0.250 72 V C 2.297 178.416 176.094 0.042 0.000 1.060 72 V CA 1.959 64.282 62.300 0.038 0.000 1.042 72 V CB -0.889 30.949 31.823 0.025 0.000 0.650 72 V HN 0.389 nan 8.190 nan 0.000 0.450 73 A N -0.370 122.471 122.820 0.034 0.000 1.873 73 A HA -0.210 4.111 4.320 0.002 0.000 0.218 73 A C 2.394 179.998 177.584 0.035 0.000 1.193 73 A CA 2.530 54.583 52.037 0.027 0.000 0.629 73 A CB -0.778 18.233 19.000 0.018 0.000 0.826 73 A HN 0.360 nan 8.150 nan 0.000 0.447 74 V N -0.017 119.931 119.914 0.056 0.000 2.323 74 V HA -0.209 3.912 4.120 0.002 0.000 0.244 74 V C 2.550 178.735 176.094 0.152 0.000 1.041 74 V CA 1.712 64.055 62.300 0.071 0.000 1.025 74 V CB -0.805 31.084 31.823 0.110 0.000 0.656 74 V HN 0.568 nan 8.190 nan 0.000 0.451 75 L N 0.161 121.501 121.223 0.195 0.000 2.051 75 L HA -0.283 4.058 4.340 0.002 0.000 0.214 75 L C 2.345 179.320 176.870 0.173 0.000 1.076 75 L CA 1.918 56.894 54.840 0.227 0.000 0.758 75 L CB -0.881 41.251 42.059 0.122 0.000 0.890 75 L HN 0.385 nan 8.230 nan 0.000 0.433 76 D N 0.022 120.479 120.400 0.094 0.000 2.097 76 D HA -0.191 4.450 4.640 0.002 0.000 0.195 76 D C 2.285 178.608 176.300 0.038 0.000 0.989 76 D CA 0.881 54.916 54.000 0.059 0.000 0.827 76 D CB -0.365 40.455 40.800 0.034 0.000 0.966 76 D HN 0.182 nan 8.370 nan 0.000 0.456 77 L N -0.371 120.851 121.223 -0.001 0.000 2.085 77 L HA -0.313 4.028 4.340 0.002 0.000 0.218 77 L C 2.198 179.023 176.870 -0.076 0.000 1.080 77 L CA 1.484 56.277 54.840 -0.078 0.000 0.776 77 L CB -0.232 41.717 42.059 -0.182 0.000 0.891 77 L HN 0.152 nan 8.230 nan 0.000 0.437 78 Y N -0.778 119.529 120.300 0.011 0.000 2.337 78 Y HA -0.212 4.338 4.550 0.001 0.000 0.293 78 Y C 2.516 178.420 175.900 0.007 0.000 1.123 78 Y CA 1.430 59.536 58.100 0.011 0.000 1.201 78 Y CB -0.126 38.341 38.460 0.013 0.000 1.011 78 Y HN 0.251 nan 8.280 nan 0.000 0.545 79 E N 0.174 120.466 120.200 0.154 0.000 2.031 79 E HA -0.269 4.082 4.350 0.002 0.000 0.193 79 E C 1.982 178.616 176.600 0.056 0.000 0.994 79 E CA 1.685 58.138 56.400 0.088 0.000 0.800 79 E CB -0.049 29.688 29.700 0.062 0.000 0.752 79 E HN 0.468 nan 8.360 nan 0.000 0.447 80 Q N -0.170 119.651 119.800 0.036 0.000 2.197 80 Q HA -0.114 4.227 4.340 0.002 0.000 0.207 80 Q C 1.577 177.588 176.000 0.018 0.000 0.984 80 Q CA 1.653 57.466 55.803 0.017 0.000 0.869 80 Q CB 0.037 28.775 28.738 -0.000 0.000 0.906 80 Q HN 0.099 nan 8.270 nan 0.000 0.426 81 S N 1.069 116.785 115.700 0.027 0.000 2.743 81 S HA 0.058 4.529 4.470 0.002 0.000 0.230 81 S C -0.223 174.410 174.600 0.055 0.000 0.950 81 S CA -0.288 57.932 58.200 0.034 0.000 0.976 81 S CB -0.124 63.092 63.200 0.026 0.000 0.779 81 S HN 0.350 nan 8.310 nan 0.000 0.487 82 N N 1.628 120.359 118.700 0.050 0.000 2.698 82 N HA -0.174 4.567 4.740 0.002 0.000 0.258 82 N C -0.864 174.679 175.510 0.056 0.000 0.978 82 N CA 0.752 53.829 53.050 0.045 0.000 0.777 82 N CB -1.151 37.354 38.487 0.029 0.000 0.907 82 N HN 0.518 nan 8.380 nan 0.000 0.543 83 I N 0.873 121.495 120.570 0.086 0.000 2.389 83 I HA 0.221 4.392 4.170 0.002 0.000 0.288 83 I C 0.585 176.718 176.117 0.026 0.000 0.999 83 I CA -0.626 60.722 61.300 0.080 0.000 1.129 83 I CB 1.437 39.542 38.000 0.175 0.000 1.288 83 I HN -0.169 nan 8.210 nan 0.000 0.444 84 R N 6.111 126.602 120.500 -0.015 0.000 2.298 84 R HA 0.436 4.777 4.340 0.002 0.000 0.310 84 R C -0.695 175.540 176.300 -0.109 0.000 1.068 84 R CA -0.643 55.426 56.100 -0.052 0.000 0.957 84 R CB 0.941 31.211 30.300 -0.049 0.000 1.003 84 R HN 0.400 nan 8.270 nan 0.000 0.454 85 I N 5.670 126.154 120.570 -0.144 0.000 2.325 85 I HA 0.210 4.381 4.170 0.002 0.000 0.291 85 I C -1.721 174.296 176.117 -0.167 0.000 1.019 85 I CA -3.132 58.048 61.300 -0.200 0.000 1.302 85 I CB 0.539 38.398 38.000 -0.235 0.000 1.401 85 I HN 0.335 nan 8.210 nan 0.000 0.485 86 P HA 0.055 nan 4.420 nan 0.000 0.267 86 P C 0.770 177.939 177.300 -0.219 0.000 1.201 86 P CA -0.031 62.914 63.100 -0.258 0.000 0.775 86 P CB 0.377 31.811 31.700 -0.444 0.000 0.854 87 S N -0.648 114.933 115.700 -0.200 0.000 2.527 87 S HA -0.075 4.396 4.470 0.002 0.000 0.222 87 S C 0.822 175.353 174.600 -0.116 0.000 0.985 87 S CA 0.603 58.724 58.200 -0.132 0.000 0.921 87 S CB -0.741 62.402 63.200 -0.095 0.000 0.772 87 S HN 0.369 nan 8.310 nan 0.000 0.529 88 D N 2.265 122.557 120.400 -0.180 0.000 2.219 88 D HA 0.035 4.676 4.640 0.002 0.000 0.205 88 D C 1.610 177.914 176.300 0.007 0.000 0.970 88 D CA 0.875 54.827 54.000 -0.080 0.000 0.851 88 D CB -0.364 40.390 40.800 -0.078 0.000 0.943 88 D HN 0.441 nan 8.370 nan 0.000 0.488 89 I N 0.601 121.147 120.570 -0.040 0.000 2.163 89 I HA -0.196 3.975 4.170 0.002 0.000 0.240 89 I C 1.964 178.114 176.117 0.056 0.000 1.081 89 I CA 0.488 61.806 61.300 0.031 0.000 1.353 89 I CB -0.192 37.795 38.000 -0.022 0.000 1.054 89 I HN -0.005 nan 8.210 nan 0.000 0.407 90 I N 0.943 121.516 120.570 0.006 0.000 2.113 90 I HA -0.338 3.833 4.170 0.002 0.000 0.242 90 I C 2.531 178.669 176.117 0.035 0.000 1.064 90 I CA 1.774 63.085 61.300 0.018 0.000 1.320 90 I CB -1.426 36.567 38.000 -0.013 0.000 1.028 90 I HN 0.283 nan 8.210 nan 0.000 0.406 91 E N 1.318 121.532 120.200 0.023 0.000 2.035 91 E HA -0.252 4.099 4.350 0.002 0.000 0.204 91 E C 1.812 178.446 176.600 0.057 0.000 1.025 91 E CA 2.048 58.467 56.400 0.032 0.000 0.835 91 E CB -0.210 29.508 29.700 0.030 0.000 0.764 91 E HN 0.387 nan 8.360 nan 0.000 0.457 92 D N -0.475 119.983 120.400 0.098 0.000 2.265 92 D HA -0.150 4.491 4.640 0.002 0.000 0.208 92 D C 1.903 178.292 176.300 0.148 0.000 0.977 92 D CA 0.513 54.598 54.000 0.142 0.000 0.871 92 D CB -0.215 40.711 40.800 0.211 0.000 0.925 92 D HN 0.151 nan 8.370 nan 0.000 0.485 93 L N 0.770 122.098 121.223 0.176 0.000 2.027 93 L HA -0.135 4.206 4.340 0.002 0.000 0.206 93 L C 2.407 179.266 176.870 -0.018 0.000 1.074 93 L CA 1.178 56.077 54.840 0.098 0.000 0.745 93 L CB -0.538 41.613 42.059 0.153 0.000 0.898 93 L HN 0.048 nan 8.230 nan 0.000 0.433 94 V N -1.467 118.450 119.914 0.005 0.000 2.407 94 V HA -0.156 3.965 4.120 0.002 0.000 0.248 94 V C 1.089 177.164 176.094 -0.032 0.000 1.055 94 V CA 1.713 64.006 62.300 -0.013 0.000 1.049 94 V CB -1.383 30.439 31.823 -0.001 0.000 0.662 94 V HN 0.607 nan 8.190 nan 0.000 0.455 95 N N 1.972 120.653 118.700 -0.032 0.000 3.115 95 N HA 0.149 4.890 4.740 0.002 0.000 0.305 95 N C 0.677 176.133 175.510 -0.090 0.000 1.305 95 N CA 0.388 53.411 53.050 -0.045 0.000 1.154 95 N CB -0.080 38.392 38.487 -0.025 0.000 1.454 95 N HN 0.810 nan 8.380 nan 0.000 0.551 96 Q N -0.833 118.897 119.800 -0.116 0.000 1.842 96 Q HA 0.099 4.440 4.340 0.002 0.000 0.180 96 Q C -0.354 175.573 176.000 -0.122 0.000 0.751 96 Q CA -0.428 55.280 55.803 -0.158 0.000 0.861 96 Q CB 0.543 29.092 28.738 -0.316 0.000 1.223 96 Q HN 0.111 nan 8.270 nan 0.000 0.401 97 R N 1.892 122.341 120.500 -0.085 0.000 2.440 97 R HA -0.169 4.172 4.340 0.002 0.000 0.212 97 R C 0.096 176.359 176.300 -0.060 0.000 0.722 97 R CA 0.636 56.701 56.100 -0.058 0.000 0.482 97 R CB -2.420 27.857 30.300 -0.039 0.000 1.257 97 R HN 0.395 nan 8.270 nan 0.000 0.529 98 L N 0.482 121.657 121.223 -0.081 0.000 2.506 98 L HA -0.133 4.208 4.340 0.002 0.000 0.281 98 L C 2.034 178.889 176.870 -0.026 0.000 1.228 98 L CA 0.448 55.252 54.840 -0.060 0.000 0.850 98 L CB 0.175 42.196 42.059 -0.063 0.000 1.110 98 L HN 0.309 nan 8.230 nan 0.000 0.496 99 Q N 0.846 120.637 119.800 -0.016 0.000 2.200 99 Q HA 0.005 4.346 4.340 0.002 0.000 0.197 99 Q C 0.692 176.694 176.000 0.002 0.000 0.953 99 Q CA 0.684 56.483 55.803 -0.006 0.000 0.851 99 Q CB 0.415 29.149 28.738 -0.007 0.000 0.938 99 Q HN 0.868 nan 8.270 nan 0.000 0.488 100 S N -0.141 115.563 115.700 0.007 0.000 2.669 100 S HA 0.172 4.643 4.470 0.002 0.000 0.270 100 S C 0.572 175.185 174.600 0.020 0.000 1.225 100 S CA -0.723 57.484 58.200 0.012 0.000 0.991 100 S CB 1.146 64.354 63.200 0.013 0.000 0.987 100 S HN 0.152 nan 8.310 nan 0.000 0.552 101 E N 0.103 120.316 120.200 0.021 0.000 2.051 101 E HA -0.198 4.153 4.350 0.002 0.000 0.192 101 E C 1.982 178.605 176.600 0.037 0.000 0.991 101 E CA 1.008 57.425 56.400 0.029 0.000 0.799 101 E CB -0.227 29.484 29.700 0.018 0.000 0.748 101 E HN 0.590 nan 8.360 nan 0.000 0.449 102 Q N 1.165 120.983 119.800 0.029 0.000 2.118 102 Q HA -0.266 4.075 4.340 0.002 0.000 0.211 102 Q C 1.659 177.692 176.000 0.054 0.000 0.998 102 Q CA 1.931 57.755 55.803 0.034 0.000 0.872 102 Q CB -0.144 28.609 28.738 0.025 0.000 0.925 102 Q HN 0.360 nan 8.270 nan 0.000 0.414 103 E N -1.329 118.903 120.200 0.053 0.000 2.046 103 E HA -0.107 4.244 4.350 0.002 0.000 0.190 103 E C 2.043 178.709 176.600 0.109 0.000 0.982 103 E CA 1.100 57.541 56.400 0.068 0.000 0.800 103 E CB -0.017 29.706 29.700 0.038 0.000 0.756 103 E HN 0.143 nan 8.360 nan 0.000 0.449 104 V N 2.064 122.035 119.914 0.095 0.000 2.215 104 V HA -0.324 3.797 4.120 0.002 0.000 0.249 104 V C 2.432 178.642 176.094 0.194 0.000 1.054 104 V CA 2.082 64.466 62.300 0.141 0.000 1.012 104 V CB -0.637 31.249 31.823 0.105 0.000 0.639 104 V HN 0.324 nan 8.190 nan 0.000 0.448 105 L N 0.002 121.316 121.223 0.151 0.000 2.089 105 L HA -0.306 4.035 4.340 0.002 0.000 0.213 105 L C 2.246 179.213 176.870 0.160 0.000 1.079 105 L CA 2.417 57.354 54.840 0.162 0.000 0.758 105 L CB -0.521 41.581 42.059 0.072 0.000 0.891 105 L HN 0.480 nan 8.230 nan 0.000 0.433 106 N N -1.979 116.804 118.700 0.137 0.000 2.188 106 N HA -0.243 4.498 4.740 0.002 0.000 0.184 106 N C 1.715 177.314 175.510 0.149 0.000 1.018 106 N CA 1.269 54.393 53.050 0.124 0.000 0.858 106 N CB -0.208 38.341 38.487 0.104 0.000 0.989 106 N HN 0.377 nan 8.380 nan 0.000 0.426 107 Y N 1.743 122.079 120.300 0.061 0.000 2.133 107 Y HA -0.053 4.498 4.550 0.002 0.000 0.287 107 Y C 1.976 177.914 175.900 0.063 0.000 1.134 107 Y CA 1.179 59.309 58.100 0.051 0.000 1.133 107 Y CB -0.368 38.114 38.460 0.038 0.000 0.987 107 Y HN -0.032 nan 8.280 nan 0.000 0.502 108 I N 0.244 120.850 120.570 0.060 0.000 2.151 108 I HA -0.329 3.842 4.170 0.002 0.000 0.243 108 I C 2.386 178.487 176.117 -0.027 0.000 1.080 108 I CA 1.633 62.922 61.300 -0.020 0.000 1.339 108 I CB -0.402 37.664 38.000 0.110 0.000 1.039 108 I HN 0.246 nan 8.210 nan 0.000 0.409 109 E N 0.425 120.672 120.200 0.078 0.000 2.085 109 E HA -0.193 4.158 4.350 0.002 0.000 0.194 109 E C 2.252 178.862 176.600 0.018 0.000 0.994 109 E CA 1.904 58.355 56.400 0.085 0.000 0.801 109 E CB -0.532 29.233 29.700 0.109 0.000 0.743 109 E HN 0.502 nan 8.360 nan 0.000 0.453 110 T N 1.330 115.861 114.554 -0.039 0.000 2.720 110 T HA -0.168 4.183 4.350 0.002 0.000 0.268 110 T C 1.815 176.475 174.700 -0.066 0.000 1.037 110 T CA 1.281 63.344 62.100 -0.061 0.000 1.144 110 T CB -0.050 68.751 68.868 -0.110 0.000 0.864 110 T HN 0.007 nan 8.240 nan 0.000 0.444 111 Q N 0.595 120.303 119.800 -0.153 0.000 2.137 111 Q HA 0.160 4.501 4.340 0.002 0.000 0.198 111 Q C 2.536 178.639 176.000 0.173 0.000 0.960 111 Q CA 0.859 56.617 55.803 -0.074 0.000 0.847 111 Q CB -0.287 28.313 28.738 -0.230 0.000 0.915 111 Q HN 0.427 nan 8.270 nan 0.000 0.448 112 R N -0.352 120.203 120.500 0.093 0.000 2.133 112 R HA -0.167 4.174 4.340 0.002 0.000 0.245 112 R C 2.072 178.451 176.300 0.132 0.000 1.137 112 R CA 2.001 58.170 56.100 0.115 0.000 0.947 112 R CB -1.102 29.226 30.300 0.046 0.000 0.865 112 R HN 0.284 nan 8.270 nan 0.000 0.437 113 T N 0.462 115.067 114.554 0.085 0.000 2.867 113 T HA -0.172 4.179 4.350 0.002 0.000 0.268 113 T C 1.516 176.239 174.700 0.038 0.000 1.057 113 T CA 1.290 63.421 62.100 0.053 0.000 1.136 113 T CB -0.387 68.498 68.868 0.029 0.000 0.874 113 T HN 0.355 nan 8.240 nan 0.000 0.466 114 Y N -0.055 120.195 120.300 -0.083 0.000 2.181 114 Y HA -0.132 4.420 4.550 0.003 0.000 0.288 114 Y C 1.760 177.497 175.900 -0.272 0.000 1.146 114 Y CA 1.042 59.002 58.100 -0.233 0.000 1.164 114 Y CB -0.278 37.964 38.460 -0.365 0.000 0.982 114 Y HN 0.255 nan 8.280 nan 0.000 0.515 115 W N 0.570 121.942 121.300 0.121 0.000 2.737 115 W HA 0.080 4.740 4.660 0.001 0.000 0.262 115 W C 2.496 179.001 176.519 -0.024 0.000 1.282 115 W CA 0.596 57.976 57.345 0.058 0.000 1.386 115 W CB -0.045 29.486 29.460 0.119 0.000 1.099 115 W HN -0.101 nan 8.180 nan 0.000 0.621 116 K N 0.438 120.945 120.400 0.177 0.000 2.032 116 K HA -0.229 4.092 4.320 0.002 0.000 0.209 116 K C 1.777 178.384 176.600 0.013 0.000 1.048 116 K CA 1.426 57.762 56.287 0.082 0.000 0.927 116 K CB -0.382 32.151 32.500 0.054 0.000 0.712 116 K HN 0.011 nan 8.250 nan 0.000 0.441 117 L N 1.660 122.844 121.223 -0.066 0.000 2.027 117 L HA -0.120 4.221 4.340 0.002 0.000 0.206 117 L C 2.448 179.222 176.870 -0.160 0.000 1.074 117 L CA 1.837 56.599 54.840 -0.131 0.000 0.745 117 L CB -1.142 40.802 42.059 -0.191 0.000 0.898 117 L HN 0.333 nan 8.230 nan 0.000 0.433 118 E N -0.429 119.616 120.200 -0.258 0.000 2.150 118 E HA -0.175 4.176 4.350 0.002 0.000 0.193 118 E C 1.931 178.514 176.600 -0.029 0.000 0.985 118 E CA 1.075 57.323 56.400 -0.254 0.000 0.814 118 E CB -0.032 29.393 29.700 -0.458 0.000 0.752 118 E HN 0.346 nan 8.360 nan 0.000 0.466 119 N N -0.003 118.738 118.700 0.068 0.000 2.376 119 N HA -0.091 4.650 4.740 0.002 0.000 0.177 119 N C 1.512 177.048 175.510 0.043 0.000 1.024 119 N CA 0.628 53.738 53.050 0.100 0.000 0.893 119 N CB -0.124 38.445 38.487 0.137 0.000 0.980 119 N HN 0.293 nan 8.380 nan 0.000 0.439 120 Q N 0.920 120.729 119.800 0.015 0.000 2.181 120 Q HA -0.044 4.297 4.340 0.002 0.000 0.205 120 Q C -0.012 175.984 176.000 -0.008 0.000 0.980 120 Q CA 1.061 56.863 55.803 -0.001 0.000 0.862 120 Q CB 0.128 28.857 28.738 -0.016 0.000 0.905 120 Q HN 0.220 nan 8.270 nan 0.000 0.429 121 K N 1.555 121.943 120.400 -0.021 0.000 2.561 121 K HA -0.117 4.204 4.320 0.002 0.000 0.280 121 K C -0.266 176.336 176.600 0.004 0.000 0.975 121 K CA 0.412 56.688 56.287 -0.019 0.000 1.024 121 K CB 0.334 32.816 32.500 -0.030 0.000 0.883 121 K HN -0.073 nan 8.250 nan 0.000 0.496 122 K N 2.928 123.335 120.400 0.011 0.000 2.172 122 K HA 0.191 4.512 4.320 0.002 0.000 0.276 122 K C -0.914 175.711 176.600 0.041 0.000 1.013 122 K CA -0.694 55.607 56.287 0.023 0.000 0.913 122 K CB 0.672 33.187 32.500 0.025 0.000 1.055 122 K HN 0.286 nan 8.250 nan 0.000 0.461 123 L N 5.383 126.627 121.223 0.035 0.000 2.331 123 L HA 0.245 4.586 4.340 0.002 0.000 0.278 123 L C -1.246 175.662 176.870 0.063 0.000 1.106 123 L CA -0.112 54.756 54.840 0.048 0.000 0.824 123 L CB 0.192 42.261 42.059 0.017 0.000 1.142 123 L HN 0.683 nan 8.230 nan 0.000 0.443 124 Y N 5.472 125.772 120.300 -0.001 0.000 2.436 124 Y HA 0.364 4.914 4.550 -0.001 0.000 0.336 124 Y C -0.029 175.872 175.900 0.001 0.000 1.049 124 Y CA -0.176 57.923 58.100 -0.001 0.000 1.294 124 Y CB 0.273 38.732 38.460 -0.002 0.000 1.179 124 Y HN 0.605 nan 8.280 nan 0.000 0.520 125 R N 4.340 124.348 120.500 -0.820 0.000 2.246 125 R HA 0.309 4.650 4.340 0.002 0.000 0.332 125 R C 0.852 176.784 176.300 -0.613 0.000 0.974 125 R CA -0.067 55.721 56.100 -0.520 0.000 0.837 125 R CB 1.167 31.303 30.300 -0.274 0.000 1.145 125 R HN 0.958 nan 8.270 nan 0.000 0.467 126 G N 0.605 109.255 108.800 -0.251 0.000 2.880 126 G HA2 -0.103 3.858 3.960 0.002 0.000 0.209 126 G HA3 -0.103 3.858 3.960 0.002 0.000 0.209 126 G C 0.639 175.516 174.900 -0.039 0.000 1.157 126 G CA 0.112 45.188 45.100 -0.041 0.000 0.779 126 G HN 0.587 nan 8.290 nan 0.000 0.539 127 S N -0.907 114.755 115.700 -0.064 0.000 2.930 127 S HA 0.247 4.718 4.470 0.002 0.000 0.253 127 S C 1.295 175.859 174.600 -0.060 0.000 1.083 127 S CA 0.309 58.483 58.200 -0.043 0.000 0.836 127 S CB 0.266 63.454 63.200 -0.020 0.000 0.814 127 S HN 0.288 nan 8.310 nan 0.000 0.467 128 L N 1.244 122.422 121.223 -0.075 0.000 3.833 128 L HA -0.360 3.981 4.340 0.002 0.000 0.053 128 L C 0.294 177.141 176.870 -0.037 0.000 4.081 128 L CA 2.971 57.775 54.840 -0.060 0.000 0.971 128 L CB -1.310 40.708 42.059 -0.067 0.000 3.354 128 L HN 0.765 nan 8.230 nan 0.000 0.800 129 K N 0.000 120.382 120.400 -0.031 0.000 2.780 129 K HA 0.000 4.321 4.320 0.002 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