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_E 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 0.000 175.513 175.510 0.005 0.000 1.280 66 N CA 0.000 53.053 53.050 0.004 0.000 0.885 66 N CB 0.000 38.489 38.487 0.003 0.000 1.341 67 L N -0.156 121.072 121.223 0.008 0.000 2.298 67 L HA 0.706 5.054 4.340 0.013 0.000 0.268 67 L C 1.095 177.970 176.870 0.009 0.000 1.010 67 L CA -1.347 53.498 54.840 0.009 0.000 0.812 67 L CB 1.331 43.400 42.059 0.016 0.000 1.331 67 L HN 0.442 nan 8.230 nan 0.000 0.450 68 S N 0.216 115.921 115.700 0.008 0.000 2.568 68 S HA 0.181 4.659 4.470 0.013 0.000 0.282 68 S C 1.143 175.750 174.600 0.012 0.000 1.338 68 S CA 0.080 58.284 58.200 0.007 0.000 1.045 68 S CB 1.270 64.472 63.200 0.004 0.000 0.873 68 S HN 0.705 nan 8.310 nan 0.000 0.516 69 A N 3.548 126.374 122.820 0.009 0.000 1.892 69 A HA -0.160 4.168 4.320 0.013 0.000 0.218 69 A C 2.564 180.157 177.584 0.015 0.000 1.188 69 A CA 2.015 54.059 52.037 0.011 0.000 0.631 69 A CB -1.862 17.142 19.000 0.007 0.000 0.822 69 A HN 1.517 nan 8.150 nan 0.000 0.447 70 C N -1.254 118.054 119.300 0.014 0.000 2.446 70 C HA 0.101 4.569 4.460 0.013 0.000 0.279 70 C C 2.204 177.212 174.990 0.031 0.000 1.366 70 C CA 0.760 59.789 59.018 0.019 0.000 1.763 70 C CB -1.384 26.364 27.740 0.015 0.000 1.929 70 C HN 0.639 nan 8.230 nan 0.000 0.509 71 E N 1.344 121.564 120.200 0.033 0.000 2.031 71 E HA -0.148 4.210 4.350 0.013 0.000 0.193 71 E C 2.371 179.004 176.600 0.055 0.000 0.994 71 E CA 1.822 58.251 56.400 0.049 0.000 0.800 71 E CB -0.170 29.553 29.700 0.039 0.000 0.752 71 E HN 0.570 nan 8.360 nan 0.000 0.447 72 V N 1.386 121.323 119.914 0.039 0.000 2.332 72 V HA -0.329 3.798 4.120 0.013 0.000 0.248 72 V C 2.283 178.399 176.094 0.038 0.000 1.055 72 V CA 1.821 64.144 62.300 0.038 0.000 1.038 72 V CB -0.928 30.910 31.823 0.025 0.000 0.651 72 V HN 0.365 nan 8.190 nan 0.000 0.450 73 A N 0.100 122.938 122.820 0.030 0.000 1.859 73 A HA -0.231 4.096 4.320 0.013 0.000 0.218 73 A C 2.405 180.005 177.584 0.026 0.000 1.209 73 A CA 2.689 54.739 52.037 0.021 0.000 0.639 73 A CB -0.978 18.030 19.000 0.014 0.000 0.835 73 A HN 0.340 nan 8.150 nan 0.000 0.450 74 V N -0.011 119.928 119.914 0.041 0.000 2.295 74 V HA -0.256 3.871 4.120 0.013 0.000 0.246 74 V C 2.575 178.743 176.094 0.125 0.000 1.049 74 V CA 1.923 64.251 62.300 0.047 0.000 1.024 74 V CB -0.881 30.991 31.823 0.082 0.000 0.648 74 V HN 0.560 nan 8.190 nan 0.000 0.447 75 L N 0.173 121.497 121.223 0.168 0.000 2.089 75 L HA -0.261 4.087 4.340 0.013 0.000 0.213 75 L C 2.292 179.259 176.870 0.162 0.000 1.079 75 L CA 1.755 56.719 54.840 0.206 0.000 0.758 75 L CB -0.715 41.415 42.059 0.119 0.000 0.891 75 L HN 0.403 nan 8.230 nan 0.000 0.433 76 D N -0.424 120.029 120.400 0.087 0.000 2.162 76 D HA -0.117 4.531 4.640 0.013 0.000 0.203 76 D C 2.296 178.618 176.300 0.037 0.000 0.967 76 D CA 0.633 54.668 54.000 0.058 0.000 0.840 76 D CB -0.216 40.604 40.800 0.034 0.000 0.972 76 D HN 0.200 nan 8.370 nan 0.000 0.482 77 L N -0.064 121.157 121.223 -0.005 0.000 2.064 77 L HA -0.298 4.049 4.340 0.013 0.000 0.216 77 L C 2.230 179.046 176.870 -0.090 0.000 1.077 77 L CA 1.479 56.269 54.840 -0.083 0.000 0.766 77 L CB -0.264 41.686 42.059 -0.181 0.000 0.890 77 L HN 0.091 nan 8.230 nan 0.000 0.435 78 Y N -0.805 119.503 120.300 0.012 0.000 2.263 78 Y HA -0.236 4.320 4.550 0.011 0.000 0.292 78 Y C 2.565 178.469 175.900 0.007 0.000 1.130 78 Y CA 1.484 59.591 58.100 0.011 0.000 1.179 78 Y CB -0.286 38.181 38.460 0.012 0.000 0.998 78 Y HN 0.231 nan 8.280 nan 0.000 0.532 79 E N 0.160 120.462 120.200 0.169 0.000 2.085 79 E HA -0.298 4.060 4.350 0.013 0.000 0.194 79 E C 2.042 178.678 176.600 0.060 0.000 0.994 79 E CA 1.702 58.156 56.400 0.090 0.000 0.801 79 E CB -0.066 29.672 29.700 0.063 0.000 0.743 79 E HN 0.504 nan 8.360 nan 0.000 0.453 80 Q N -0.400 119.425 119.800 0.043 0.000 2.135 80 Q HA -0.082 4.266 4.340 0.013 0.000 0.204 80 Q C 1.579 177.592 176.000 0.023 0.000 0.981 80 Q CA 1.554 57.370 55.803 0.020 0.000 0.856 80 Q CB 0.122 28.860 28.738 0.000 0.000 0.902 80 Q HN 0.098 nan 8.270 nan 0.000 0.425 81 S N 1.150 116.871 115.700 0.036 0.000 2.743 81 S HA 0.044 4.521 4.470 0.013 0.000 0.230 81 S C -0.293 174.342 174.600 0.058 0.000 0.950 81 S CA -0.212 58.013 58.200 0.043 0.000 0.976 81 S CB -0.203 63.023 63.200 0.045 0.000 0.779 81 S HN 0.382 nan 8.310 nan 0.000 0.487 82 N N 1.821 120.552 118.700 0.052 0.000 2.689 82 N HA -0.183 4.564 4.740 0.013 0.000 0.263 82 N C -0.818 174.724 175.510 0.053 0.000 0.987 82 N CA 0.773 53.850 53.050 0.045 0.000 0.782 82 N CB -1.156 37.348 38.487 0.028 0.000 0.903 82 N HN 0.508 nan 8.380 nan 0.000 0.547 83 I N 0.893 121.511 120.570 0.081 0.000 2.382 83 I HA 0.233 4.411 4.170 0.013 0.000 0.286 83 I C 0.642 176.767 176.117 0.013 0.000 1.002 83 I CA -0.654 60.685 61.300 0.065 0.000 1.135 83 I CB 1.417 39.504 38.000 0.145 0.000 1.288 83 I HN -0.162 nan 8.210 nan 0.000 0.448 84 R N 5.801 126.286 120.500 -0.024 0.000 2.438 84 R HA 0.441 4.788 4.340 0.013 0.000 0.287 84 R C -0.538 175.693 176.300 -0.115 0.000 1.077 84 R CA -0.515 55.551 56.100 -0.056 0.000 1.034 84 R CB 1.044 31.311 30.300 -0.054 0.000 0.993 84 R HN 0.440 nan 8.270 nan 0.000 0.459 85 I N 4.975 125.454 120.570 -0.151 0.000 2.325 85 I HA 0.223 4.401 4.170 0.013 0.000 0.291 85 I C -1.772 174.241 176.117 -0.173 0.000 1.019 85 I CA -2.679 58.493 61.300 -0.214 0.000 1.302 85 I CB 0.810 38.661 38.000 -0.249 0.000 1.401 85 I HN 0.312 nan 8.210 nan 0.000 0.485 86 P HA 0.033 nan 4.420 nan 0.000 0.267 86 P C 0.872 178.048 177.300 -0.207 0.000 1.201 86 P CA 0.043 62.989 63.100 -0.256 0.000 0.775 86 P CB 0.527 31.969 31.700 -0.431 0.000 0.854 87 S N -0.188 115.399 115.700 -0.189 0.000 2.436 87 S HA -0.121 4.357 4.470 0.013 0.000 0.228 87 S C 1.023 175.562 174.600 -0.102 0.000 1.014 87 S CA 1.021 59.149 58.200 -0.120 0.000 0.950 87 S CB -0.874 62.271 63.200 -0.091 0.000 0.784 87 S HN 0.406 nan 8.310 nan 0.000 0.504 88 D N 2.322 122.629 120.400 -0.156 0.000 2.182 88 D HA -0.065 4.582 4.640 0.013 0.000 0.201 88 D C 1.698 178.005 176.300 0.011 0.000 0.986 88 D CA 1.403 55.365 54.000 -0.063 0.000 0.847 88 D CB -0.405 40.355 40.800 -0.066 0.000 0.942 88 D HN 0.452 nan 8.370 nan 0.000 0.467 89 I N 0.632 121.181 120.570 -0.036 0.000 2.202 89 I HA -0.193 3.985 4.170 0.013 0.000 0.242 89 I C 2.074 178.220 176.117 0.049 0.000 1.091 89 I CA 0.498 61.812 61.300 0.023 0.000 1.368 89 I CB -0.263 37.719 38.000 -0.028 0.000 1.058 89 I HN 0.031 nan 8.210 nan 0.000 0.410 90 I N 0.978 121.552 120.570 0.008 0.000 2.087 90 I HA -0.330 3.848 4.170 0.013 0.000 0.240 90 I C 2.540 178.684 176.117 0.046 0.000 1.054 90 I CA 1.839 63.155 61.300 0.027 0.000 1.311 90 I CB -1.444 36.554 38.000 -0.004 0.000 1.024 90 I HN 0.265 nan 8.210 nan 0.000 0.402 91 E N 1.227 121.445 120.200 0.030 0.000 2.086 91 E HA -0.256 4.102 4.350 0.013 0.000 0.205 91 E C 1.831 178.470 176.600 0.065 0.000 1.027 91 E CA 1.953 58.375 56.400 0.037 0.000 0.830 91 E CB -0.182 29.535 29.700 0.029 0.000 0.751 91 E HN 0.394 nan 8.360 nan 0.000 0.456 92 D N -0.677 119.784 120.400 0.102 0.000 2.178 92 D HA -0.133 4.514 4.640 0.013 0.000 0.201 92 D C 1.910 178.332 176.300 0.203 0.000 0.980 92 D CA 0.496 54.591 54.000 0.159 0.000 0.842 92 D CB -0.191 40.736 40.800 0.212 0.000 0.948 92 D HN 0.146 nan 8.370 nan 0.000 0.472 93 L N 0.802 122.159 121.223 0.225 0.000 2.056 93 L HA -0.133 4.214 4.340 0.013 0.000 0.207 93 L C 2.397 179.275 176.870 0.013 0.000 1.078 93 L CA 1.124 56.067 54.840 0.172 0.000 0.749 93 L CB -0.534 41.643 42.059 0.196 0.000 0.901 93 L HN 0.024 nan 8.230 nan 0.000 0.433 94 V N -0.911 119.019 119.914 0.025 0.000 2.233 94 V HA -0.234 3.894 4.120 0.013 0.000 0.247 94 V C 1.292 177.371 176.094 -0.025 0.000 1.050 94 V CA 1.942 64.242 62.300 -0.001 0.000 1.010 94 V CB -1.577 30.251 31.823 0.008 0.000 0.637 94 V HN 0.655 nan 8.190 nan 0.000 0.444 95 N N 1.573 120.263 118.700 -0.017 0.000 2.938 95 N HA 0.022 4.770 4.740 0.013 0.000 0.286 95 N C 0.788 176.257 175.510 -0.069 0.000 1.316 95 N CA 0.511 53.543 53.050 -0.030 0.000 1.063 95 N CB -0.018 38.462 38.487 -0.012 0.000 1.388 95 N HN 0.776 nan 8.380 nan 0.000 0.545 96 Q N -0.506 119.232 119.800 -0.104 0.000 2.063 96 Q HA 0.113 4.460 4.340 0.013 0.000 0.234 96 Q C -0.191 175.732 176.000 -0.128 0.000 0.748 96 Q CA -0.308 55.398 55.803 -0.161 0.000 0.915 96 Q CB 0.647 29.179 28.738 -0.342 0.000 1.188 96 Q HN 0.150 nan 8.270 nan 0.000 0.456 97 R N 1.578 122.024 120.500 -0.091 0.000 3.184 97 R HA -0.167 4.180 4.340 0.013 0.000 0.242 97 R C -0.102 176.157 176.300 -0.069 0.000 0.907 97 R CA 0.510 56.572 56.100 -0.063 0.000 0.618 97 R CB -2.762 27.512 30.300 -0.044 0.000 1.016 97 R HN 0.344 nan 8.270 nan 0.000 0.469 98 L N 0.480 121.647 121.223 -0.092 0.000 2.467 98 L HA -0.032 4.316 4.340 0.013 0.000 0.270 98 L C 1.883 178.732 176.870 -0.036 0.000 1.205 98 L CA 0.360 55.154 54.840 -0.077 0.000 0.828 98 L CB 0.308 42.310 42.059 -0.095 0.000 1.101 98 L HN 0.298 nan 8.230 nan 0.000 0.479 99 Q N 0.421 120.207 119.800 -0.024 0.000 2.423 99 Q HA 0.062 4.410 4.340 0.013 0.000 0.231 99 Q C 0.548 176.547 176.000 -0.002 0.000 0.894 99 Q CA 0.066 55.862 55.803 -0.012 0.000 0.938 99 Q CB 0.756 29.486 28.738 -0.013 0.000 1.079 99 Q HN 0.846 nan 8.270 nan 0.000 0.552 100 S N -0.008 115.694 115.700 0.002 0.000 2.681 100 S HA 0.206 4.684 4.470 0.013 0.000 0.270 100 S C 0.636 175.245 174.600 0.016 0.000 1.209 100 S CA -0.708 57.497 58.200 0.008 0.000 0.988 100 S CB 1.285 64.491 63.200 0.010 0.000 1.006 100 S HN 0.102 nan 8.310 nan 0.000 0.558 101 E N -0.169 120.041 120.200 0.016 0.000 2.107 101 E HA -0.137 4.220 4.350 0.013 0.000 0.191 101 E C 1.906 178.525 176.600 0.031 0.000 0.982 101 E CA 0.554 56.968 56.400 0.023 0.000 0.809 101 E CB -0.154 29.554 29.700 0.013 0.000 0.756 101 E HN 0.531 nan 8.360 nan 0.000 0.459 102 Q N 1.194 121.009 119.800 0.024 0.000 2.173 102 Q HA -0.238 4.109 4.340 0.013 0.000 0.208 102 Q C 1.519 177.549 176.000 0.050 0.000 0.989 102 Q CA 1.704 57.525 55.803 0.030 0.000 0.872 102 Q CB -0.048 28.704 28.738 0.022 0.000 0.909 102 Q HN 0.388 nan 8.270 nan 0.000 0.420 103 E N -1.317 118.912 120.200 0.048 0.000 2.051 103 E HA -0.084 4.273 4.350 0.013 0.000 0.189 103 E C 2.074 178.740 176.600 0.109 0.000 0.979 103 E CA 0.985 57.423 56.400 0.063 0.000 0.803 103 E CB 0.001 29.718 29.700 0.029 0.000 0.761 103 E HN 0.099 nan 8.360 nan 0.000 0.451 104 V N 2.219 122.190 119.914 0.095 0.000 2.220 104 V HA -0.322 3.806 4.120 0.013 0.000 0.250 104 V C 2.442 178.655 176.094 0.198 0.000 1.056 104 V CA 2.014 64.402 62.300 0.146 0.000 1.016 104 V CB -0.590 31.296 31.823 0.105 0.000 0.639 104 V HN 0.306 nan 8.190 nan 0.000 0.446 105 L N 0.112 121.421 121.223 0.144 0.000 2.021 105 L HA -0.321 4.027 4.340 0.013 0.000 0.215 105 L C 2.293 179.254 176.870 0.152 0.000 1.074 105 L CA 2.603 57.528 54.840 0.142 0.000 0.760 105 L CB -0.561 41.531 42.059 0.056 0.000 0.889 105 L HN 0.492 nan 8.230 nan 0.000 0.433 106 N N -1.973 116.804 118.700 0.130 0.000 2.166 106 N HA -0.259 4.489 4.740 0.013 0.000 0.186 106 N C 1.730 177.333 175.510 0.155 0.000 1.019 106 N CA 1.311 54.435 53.050 0.123 0.000 0.856 106 N CB -0.248 38.300 38.487 0.103 0.000 0.993 106 N HN 0.385 nan 8.380 nan 0.000 0.426 107 Y N 1.650 121.987 120.300 0.062 0.000 2.163 107 Y HA -0.021 4.532 4.550 0.005 0.000 0.288 107 Y C 1.963 177.904 175.900 0.069 0.000 1.136 107 Y CA 1.127 59.259 58.100 0.053 0.000 1.147 107 Y CB -0.246 38.239 38.460 0.041 0.000 0.987 107 Y HN -0.014 nan 8.280 nan 0.000 0.509 108 I N -0.081 120.543 120.570 0.091 0.000 2.226 108 I HA -0.263 3.915 4.170 0.013 0.000 0.245 108 I C 2.323 178.444 176.117 0.007 0.000 1.100 108 I CA 1.327 62.633 61.300 0.011 0.000 1.374 108 I CB -0.339 37.757 38.000 0.161 0.000 1.057 108 I HN 0.212 nan 8.210 nan 0.000 0.413 109 E N 0.511 120.774 120.200 0.106 0.000 2.097 109 E HA -0.207 4.151 4.350 0.013 0.000 0.196 109 E C 2.198 178.819 176.600 0.034 0.000 1.000 109 E CA 1.861 58.322 56.400 0.101 0.000 0.804 109 E CB -0.560 29.208 29.700 0.114 0.000 0.740 109 E HN 0.453 nan 8.360 nan 0.000 0.454 110 T N 1.271 115.817 114.554 -0.013 0.000 2.759 110 T HA -0.167 4.191 4.350 0.013 0.000 0.269 110 T C 1.789 176.456 174.700 -0.055 0.000 1.042 110 T CA 1.287 63.364 62.100 -0.039 0.000 1.140 110 T CB -0.052 68.774 68.868 -0.069 0.000 0.864 110 T HN 0.004 nan 8.240 nan 0.000 0.455 111 Q N 0.414 120.137 119.800 -0.128 0.000 2.269 111 Q HA 0.188 4.536 4.340 0.013 0.000 0.201 111 Q C 2.429 178.523 176.000 0.157 0.000 0.946 111 Q CA 0.853 56.616 55.803 -0.067 0.000 0.877 111 Q CB -0.124 28.500 28.738 -0.189 0.000 0.963 111 Q HN 0.412 nan 8.270 nan 0.000 0.472 112 R N -0.782 119.772 120.500 0.090 0.000 2.075 112 R HA -0.037 4.311 4.340 0.013 0.000 0.232 112 R C 2.023 178.406 176.300 0.139 0.000 1.126 112 R CA 1.632 57.805 56.100 0.121 0.000 0.963 112 R CB -0.400 29.929 30.300 0.048 0.000 0.858 112 R HN 0.248 nan 8.270 nan 0.000 0.435 113 T N 0.755 115.364 114.554 0.092 0.000 2.708 113 T HA -0.215 4.143 4.350 0.013 0.000 0.266 113 T C 1.545 176.276 174.700 0.052 0.000 1.037 113 T CA 1.484 63.622 62.100 0.062 0.000 1.146 113 T CB -0.514 68.376 68.868 0.036 0.000 0.865 113 T HN 0.305 nan 8.240 nan 0.000 0.435 114 Y N 0.147 120.394 120.300 -0.088 0.000 2.151 114 Y HA -0.211 4.346 4.550 0.011 0.000 0.284 114 Y C 1.789 177.541 175.900 -0.247 0.000 1.166 114 Y CA 1.121 59.084 58.100 -0.230 0.000 1.163 114 Y CB -0.448 37.793 38.460 -0.365 0.000 0.974 114 Y HN 0.300 nan 8.280 nan 0.000 0.511 115 W N 0.503 121.915 121.300 0.186 0.000 2.863 115 W HA 0.086 4.753 4.660 0.011 0.000 0.258 115 W C 2.464 178.982 176.519 -0.001 0.000 1.298 115 W CA 0.483 57.889 57.345 0.101 0.000 1.451 115 W CB -0.027 29.512 29.460 0.131 0.000 1.107 115 W HN -0.080 nan 8.180 nan 0.000 0.641 116 K N 0.364 120.881 120.400 0.194 0.000 2.063 116 K HA -0.210 4.118 4.320 0.013 0.000 0.208 116 K C 1.664 178.281 176.600 0.028 0.000 1.048 116 K CA 1.276 57.619 56.287 0.093 0.000 0.928 116 K CB -0.242 32.294 32.500 0.059 0.000 0.713 116 K HN 0.074 nan 8.250 nan 0.000 0.442 117 L N 1.306 122.499 121.223 -0.050 0.000 2.209 117 L HA -0.003 4.345 4.340 0.013 0.000 0.207 117 L C 2.223 179.002 176.870 -0.153 0.000 1.094 117 L CA 1.540 56.308 54.840 -0.120 0.000 0.790 117 L CB -0.722 41.224 42.059 -0.188 0.000 0.932 117 L HN 0.261 nan 8.230 nan 0.000 0.447 118 E N -0.254 119.820 120.200 -0.210 0.000 2.152 118 E HA -0.135 4.222 4.350 0.013 0.000 0.192 118 E C 1.818 178.424 176.600 0.011 0.000 0.983 118 E CA 0.940 57.223 56.400 -0.194 0.000 0.818 118 E CB 0.038 29.528 29.700 -0.351 0.000 0.758 118 E HN 0.314 nan 8.360 nan 0.000 0.467 119 N N -0.034 118.720 118.700 0.091 0.000 2.446 119 N HA -0.057 4.690 4.740 0.013 0.000 0.179 119 N C 1.333 176.873 175.510 0.049 0.000 1.054 119 N CA 0.405 53.519 53.050 0.106 0.000 0.905 119 N CB 0.056 38.624 38.487 0.135 0.000 0.973 119 N HN 0.295 nan 8.380 nan 0.000 0.448 120 Q N 0.660 120.472 119.800 0.022 0.000 2.311 120 Q HA 0.058 4.406 4.340 0.013 0.000 0.203 120 Q C -0.118 175.883 176.000 0.000 0.000 0.954 120 Q CA 0.527 56.335 55.803 0.007 0.000 0.885 120 Q CB 0.278 29.012 28.738 -0.007 0.000 0.963 120 Q HN 0.186 nan 8.270 nan 0.000 0.471 121 K N 2.027 122.421 120.400 -0.010 0.000 2.491 121 K HA -0.054 4.274 4.320 0.013 0.000 0.279 121 K C -0.237 176.369 176.600 0.011 0.000 1.026 121 K CA 0.452 56.733 56.287 -0.011 0.000 1.070 121 K CB 0.335 32.821 32.500 -0.024 0.000 0.887 121 K HN -0.021 nan 8.250 nan 0.000 0.481 122 K N 3.518 123.928 120.400 0.016 0.000 2.276 122 K HA 0.068 4.396 4.320 0.013 0.000 0.283 122 K C -0.420 176.209 176.600 0.049 0.000 1.044 122 K CA -0.557 55.748 56.287 0.030 0.000 0.944 122 K CB 0.528 33.048 32.500 0.033 0.000 1.012 122 K HN 0.310 nan 8.250 nan 0.000 0.472 123 L N 6.085 127.335 121.223 0.045 0.000 2.313 123 L HA 0.123 4.471 4.340 0.013 0.000 0.282 123 L C -0.874 176.047 176.870 0.084 0.000 1.092 123 L CA -0.090 54.784 54.840 0.058 0.000 0.831 123 L CB 0.131 42.207 42.059 0.027 0.000 1.159 123 L HN 0.487 nan 8.230 nan 0.000 0.442 124 Y N 6.445 126.745 120.300 -0.000 0.000 2.465 124 Y HA 0.281 4.838 4.550 0.013 0.000 0.331 124 Y C 0.205 176.105 175.900 0.001 0.000 1.102 124 Y CA -0.396 57.704 58.100 -0.000 0.000 1.358 124 Y CB 0.208 38.667 38.460 -0.001 0.000 1.213 124 Y HN 0.625 nan 8.280 nan 0.000 0.525 125 R N 4.797 124.847 120.500 -0.750 0.000 2.288 125 R HA 0.377 4.725 4.340 0.013 0.000 0.326 125 R C 0.176 176.026 176.300 -0.751 0.000 0.959 125 R CA -0.152 55.599 56.100 -0.581 0.000 0.834 125 R CB 1.063 31.202 30.300 -0.268 0.000 1.157 125 R HN 0.917 nan 8.270 nan 0.000 0.470 126 G N 1.472 110.030 108.800 -0.403 0.000 2.719 126 G HA2 -0.126 3.842 3.960 0.013 0.000 0.211 126 G HA3 -0.126 3.842 3.960 0.013 0.000 0.211 126 G C 0.898 175.746 174.900 -0.087 0.000 1.140 126 G CA 0.410 45.425 45.100 -0.142 0.000 0.790 126 G HN 0.633 nan 8.290 nan 0.000 0.529 127 S N 0.111 115.755 115.700 -0.093 0.000 2.346 127 S HA 0.279 4.757 4.470 0.013 0.000 0.204 127 S C 0.830 175.385 174.600 -0.076 0.000 1.008 127 S CA -0.124 58.040 58.200 -0.061 0.000 0.925 127 S CB -0.451 62.726 63.200 -0.038 0.000 0.903 127 S HN 0.531 nan 8.310 nan 0.000 0.537 128 L N 1.743 122.914 121.223 -0.087 0.000 2.827 128 L HA -0.003 4.345 4.340 0.013 0.000 0.474 128 L C -0.364 176.477 176.870 -0.049 0.000 1.003 128 L CA 0.806 55.601 54.840 -0.075 0.000 1.187 128 L CB -0.918 41.084 42.059 -0.095 0.000 0.837 128 L HN 0.996 nan 8.230 nan 0.000 0.580 129 K N 0.000 120.377 120.400 -0.039 0.000 2.780 129 K HA 0.000 4.328 4.320 0.013 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