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 2bnk_1_A DATA FIRST_RESID 65 DATA SEQUENCE VNLSACEVAV LDLYEQSNIR IPSDIIEDLV NQRLQSEQEV LNYIETQRTY DATA SEQUENCE WKLENQKKLY RGSL 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 65 V HA 0.000 nan 4.120 nan 0.000 0.244 65 V C 0.000 176.093 176.094 -0.001 0.000 1.182 65 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 65 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 66 N N 0.704 119.404 118.700 -0.001 0.000 2.605 66 N HA 0.436 5.176 4.740 0.001 0.000 0.258 66 N C -1.055 174.454 175.510 -0.001 0.000 1.156 66 N CA -0.235 52.814 53.050 -0.002 0.000 1.008 66 N CB 0.184 38.669 38.487 -0.003 0.000 1.354 66 N HN 0.497 nan 8.380 nan 0.000 0.509 67 L N 2.289 123.512 121.223 0.001 0.000 2.325 67 L HA 0.345 4.685 4.340 0.001 0.000 0.279 67 L C 0.712 177.585 176.870 0.003 0.000 1.054 67 L CA 0.108 54.950 54.840 0.003 0.000 0.804 67 L CB 1.414 43.477 42.059 0.006 0.000 1.200 67 L HN 0.380 nan 8.230 nan 0.000 0.436 68 S N 2.779 118.481 115.700 0.003 0.000 2.618 68 S HA 0.438 4.909 4.470 0.001 0.000 0.254 68 S C 0.991 175.596 174.600 0.008 0.000 1.284 68 S CA 0.460 58.661 58.200 0.003 0.000 0.975 68 S CB 0.697 63.897 63.200 0.000 0.000 1.022 68 S HN 0.807 nan 8.310 nan 0.000 0.571 69 A N -0.936 121.889 122.820 0.009 0.000 2.026 69 A HA 0.172 4.493 4.320 0.001 0.000 0.201 69 A C 2.165 179.758 177.584 0.016 0.000 1.318 69 A CA 0.640 52.684 52.037 0.011 0.000 0.857 69 A CB -0.929 18.076 19.000 0.008 0.000 0.939 69 A HN 0.952 nan 8.150 nan 0.000 0.476 70 C N -0.782 118.528 119.300 0.018 0.000 2.525 70 C HA 0.219 4.679 4.460 0.001 0.000 0.291 70 C C 2.104 177.117 174.990 0.037 0.000 1.351 70 C CA 0.497 59.529 59.018 0.025 0.000 1.771 70 C CB -0.963 26.790 27.740 0.022 0.000 2.177 70 C HN 0.609 nan 8.230 nan 0.000 0.510 71 E N 1.861 122.083 120.200 0.036 0.000 2.095 71 E HA -0.266 4.084 4.350 0.001 0.000 0.212 71 E C 2.161 178.795 176.600 0.057 0.000 1.044 71 E CA 2.091 58.521 56.400 0.050 0.000 0.857 71 E CB -0.444 29.276 29.700 0.033 0.000 0.764 71 E HN 0.510 nan 8.360 nan 0.000 0.462 72 V N 0.966 120.905 119.914 0.041 0.000 2.439 72 V HA -0.340 3.780 4.120 0.001 0.000 0.253 72 V C 2.205 178.327 176.094 0.048 0.000 1.074 72 V CA 1.970 64.294 62.300 0.040 0.000 1.076 72 V CB -0.712 31.127 31.823 0.027 0.000 0.664 72 V HN 0.410 nan 8.190 nan 0.000 0.461 73 A N -0.800 122.047 122.820 0.045 0.000 1.929 73 A HA -0.091 4.229 4.320 0.001 0.000 0.216 73 A C 2.337 179.958 177.584 0.062 0.000 1.176 73 A CA 1.651 53.714 52.037 0.043 0.000 0.628 73 A CB -0.431 18.587 19.000 0.030 0.000 0.816 73 A HN 0.343 nan 8.150 nan 0.000 0.444 74 V N 0.316 120.283 119.914 0.088 0.000 2.358 74 V HA -0.225 3.896 4.120 0.001 0.000 0.246 74 V C 2.519 178.758 176.094 0.241 0.000 1.047 74 V CA 1.714 64.098 62.300 0.140 0.000 1.035 74 V CB -0.753 31.176 31.823 0.177 0.000 0.658 74 V HN 0.559 nan 8.190 nan 0.000 0.452 75 L N -0.120 121.222 121.223 0.199 0.000 2.127 75 L HA -0.221 4.119 4.340 0.001 0.000 0.211 75 L C 2.304 179.278 176.870 0.172 0.000 1.089 75 L CA 1.562 56.520 54.840 0.197 0.000 0.757 75 L CB -0.694 41.420 42.059 0.091 0.000 0.899 75 L HN 0.380 nan 8.230 nan 0.000 0.434 76 D N -0.133 120.332 120.400 0.109 0.000 2.178 76 D HA -0.114 4.527 4.640 0.001 0.000 0.202 76 D C 2.397 178.732 176.300 0.060 0.000 0.974 76 D CA 0.777 54.820 54.000 0.072 0.000 0.841 76 D CB -0.003 40.824 40.800 0.044 0.000 0.953 76 D HN 0.250 nan 8.370 nan 0.000 0.478 77 L N -0.238 121.011 121.223 0.043 0.000 2.012 77 L HA -0.243 4.097 4.340 0.001 0.000 0.210 77 L C 2.338 179.176 176.870 -0.052 0.000 1.073 77 L CA 1.274 56.092 54.840 -0.036 0.000 0.748 77 L CB -0.443 41.545 42.059 -0.118 0.000 0.891 77 L HN 0.109 nan 8.230 nan 0.000 0.431 78 Y N -0.314 119.994 120.300 0.014 0.000 2.224 78 Y HA -0.264 4.286 4.550 0.001 0.000 0.289 78 Y C 2.701 178.606 175.900 0.008 0.000 1.146 78 Y CA 1.497 59.605 58.100 0.013 0.000 1.182 78 Y CB -0.224 38.245 38.460 0.015 0.000 0.983 78 Y HN 0.221 nan 8.280 nan 0.000 0.524 79 E N 0.175 120.475 120.200 0.166 0.000 2.153 79 E HA -0.250 4.100 4.350 0.001 0.000 0.194 79 E C 1.737 178.370 176.600 0.055 0.000 0.988 79 E CA 1.033 57.488 56.400 0.092 0.000 0.811 79 E CB -0.040 29.701 29.700 0.069 0.000 0.746 79 E HN 0.585 nan 8.360 nan 0.000 0.466 80 Q N -0.624 119.199 119.800 0.039 0.000 2.435 80 Q HA 0.032 4.372 4.340 0.001 0.000 0.207 80 Q C 0.848 176.851 176.000 0.005 0.000 0.956 80 Q CA 0.462 56.273 55.803 0.014 0.000 0.917 80 Q CB 0.436 29.174 28.738 -0.000 0.000 0.997 80 Q HN -0.019 nan 8.270 nan 0.000 0.497 81 S N 0.819 116.525 115.700 0.010 0.000 2.588 81 S HA 0.111 4.581 4.470 0.001 0.000 0.245 81 S C -0.192 174.428 174.600 0.033 0.000 1.021 81 S CA -0.305 57.898 58.200 0.004 0.000 1.006 81 S CB 0.196 63.377 63.200 -0.032 0.000 0.830 81 S HN 0.373 nan 8.310 nan 0.000 0.468 82 N N 1.809 120.533 118.700 0.040 0.000 2.701 82 N HA -0.180 4.561 4.740 0.001 0.000 0.252 82 N C -0.692 174.855 175.510 0.061 0.000 1.002 82 N CA 0.708 53.785 53.050 0.044 0.000 0.758 82 N CB -0.888 37.615 38.487 0.027 0.000 0.937 82 N HN 0.515 nan 8.380 nan 0.000 0.538 83 I N 1.091 121.725 120.570 0.107 0.000 2.304 83 I HA 0.144 4.314 4.170 0.001 0.000 0.291 83 I C 0.986 177.155 176.117 0.087 0.000 1.018 83 I CA -0.380 60.999 61.300 0.132 0.000 1.260 83 I CB 0.919 39.083 38.000 0.272 0.000 1.390 83 I HN -0.194 nan 8.210 nan 0.000 0.475 84 R N 6.294 126.811 120.500 0.029 0.000 2.316 84 R HA 0.377 4.717 4.340 0.001 0.000 0.314 84 R C -0.513 175.747 176.300 -0.065 0.000 1.069 84 R CA -0.438 55.653 56.100 -0.015 0.000 0.959 84 R CB 0.701 30.986 30.300 -0.025 0.000 0.987 84 R HN 0.468 nan 8.270 nan 0.000 0.446 85 I N 5.709 126.214 120.570 -0.109 0.000 2.365 85 I HA 0.227 4.398 4.170 0.001 0.000 0.291 85 I C -1.795 174.222 176.117 -0.167 0.000 1.004 85 I CA -2.608 58.581 61.300 -0.185 0.000 1.311 85 I CB 1.107 38.950 38.000 -0.261 0.000 1.401 85 I HN 0.310 nan 8.210 nan 0.000 0.491 86 P HA 0.083 nan 4.420 nan 0.000 0.268 86 P C 0.852 178.013 177.300 -0.231 0.000 1.205 86 P CA -0.106 62.826 63.100 -0.279 0.000 0.771 86 P CB 0.593 31.996 31.700 -0.496 0.000 0.858 87 S N 0.740 116.323 115.700 -0.195 0.000 2.423 87 S HA -0.175 4.295 4.470 0.001 0.000 0.231 87 S C 1.047 175.582 174.600 -0.109 0.000 1.014 87 S CA 1.317 59.443 58.200 -0.124 0.000 0.965 87 S CB -0.955 62.188 63.200 -0.095 0.000 0.785 87 S HN 0.397 nan 8.310 nan 0.000 0.495 88 D N 2.324 122.613 120.400 -0.184 0.000 2.133 88 D HA -0.108 4.532 4.640 0.001 0.000 0.195 88 D C 1.708 178.025 176.300 0.028 0.000 0.997 88 D CA 1.722 55.663 54.000 -0.098 0.000 0.840 88 D CB -0.443 40.208 40.800 -0.247 0.000 0.947 88 D HN 0.478 nan 8.370 nan 0.000 0.452 89 I N 0.526 121.078 120.570 -0.031 0.000 2.439 89 I HA -0.165 4.006 4.170 0.001 0.000 0.251 89 I C 1.906 178.068 176.117 0.075 0.000 1.139 89 I CA 0.300 61.651 61.300 0.085 0.000 1.438 89 I CB -0.172 37.841 38.000 0.022 0.000 1.085 89 I HN 0.065 nan 8.210 nan 0.000 0.427 90 I N 0.978 121.552 120.570 0.007 0.000 2.099 90 I HA -0.270 3.901 4.170 0.001 0.000 0.239 90 I C 2.470 178.613 176.117 0.043 0.000 1.066 90 I CA 1.667 62.976 61.300 0.015 0.000 1.324 90 I CB -1.306 36.684 38.000 -0.016 0.000 1.037 90 I HN 0.208 nan 8.210 nan 0.000 0.401 91 E N 1.474 121.696 120.200 0.037 0.000 2.072 91 E HA -0.263 4.087 4.350 0.001 0.000 0.218 91 E C 1.753 178.395 176.600 0.070 0.000 1.051 91 E CA 2.159 58.587 56.400 0.046 0.000 0.880 91 E CB -0.308 29.422 29.700 0.051 0.000 0.783 91 E HN 0.428 nan 8.360 nan 0.000 0.473 92 D N -0.433 120.042 120.400 0.126 0.000 2.263 92 D HA -0.135 4.505 4.640 0.001 0.000 0.208 92 D C 1.957 178.334 176.300 0.130 0.000 0.971 92 D CA 0.507 54.604 54.000 0.162 0.000 0.867 92 D CB -0.182 40.771 40.800 0.255 0.000 0.929 92 D HN 0.143 nan 8.370 nan 0.000 0.492 93 L N 0.778 122.090 121.223 0.148 0.000 2.049 93 L HA -0.117 4.223 4.340 0.001 0.000 0.203 93 L C 2.378 179.206 176.870 -0.071 0.000 1.074 93 L CA 0.962 55.822 54.840 0.033 0.000 0.749 93 L CB -0.500 41.646 42.059 0.145 0.000 0.907 93 L HN 0.011 nan 8.230 nan 0.000 0.439 94 V N -1.395 118.509 119.914 -0.018 0.000 2.380 94 V HA -0.268 3.853 4.120 0.001 0.000 0.251 94 V C 1.950 178.014 176.094 -0.049 0.000 1.063 94 V CA 2.262 64.545 62.300 -0.028 0.000 1.055 94 V CB -1.479 30.338 31.823 -0.009 0.000 0.657 94 V HN 0.592 nan 8.190 nan 0.000 0.455 95 N N 0.403 119.074 118.700 -0.049 0.000 2.571 95 N HA -0.042 4.698 4.740 0.001 0.000 0.189 95 N C 1.678 177.127 175.510 -0.102 0.000 1.154 95 N CA 0.943 53.960 53.050 -0.054 0.000 0.907 95 N CB -0.208 38.262 38.487 -0.028 0.000 0.977 95 N HN 0.667 nan 8.380 nan 0.000 0.449 96 Q N 0.041 119.739 119.800 -0.170 0.000 2.384 96 Q HA 0.175 4.515 4.340 0.001 0.000 0.207 96 Q C 0.032 175.940 176.000 -0.154 0.000 0.904 96 Q CA -0.054 55.609 55.803 -0.234 0.000 0.933 96 Q CB 0.527 28.959 28.738 -0.509 0.000 1.077 96 Q HN 0.145 nan 8.270 nan 0.000 0.522 97 R N 0.655 121.089 120.500 -0.110 0.000 3.387 97 R HA -0.187 4.154 4.340 0.001 0.000 0.254 97 R C -0.309 175.950 176.300 -0.068 0.000 1.006 97 R CA 0.406 56.464 56.100 -0.070 0.000 0.677 97 R CB -2.868 27.401 30.300 -0.052 0.000 1.063 97 R HN 0.287 nan 8.270 nan 0.000 0.453 98 L N 0.633 121.804 121.223 -0.088 0.000 2.439 98 L HA -0.022 4.319 4.340 0.001 0.000 0.269 98 L C 1.770 178.620 176.870 -0.033 0.000 1.179 98 L CA 0.369 55.169 54.840 -0.067 0.000 0.828 98 L CB 0.501 42.508 42.059 -0.087 0.000 1.106 98 L HN 0.178 nan 8.230 nan 0.000 0.467 99 Q N 0.399 120.187 119.800 -0.019 0.000 2.282 99 Q HA 0.141 4.482 4.340 0.001 0.000 0.206 99 Q C 0.380 176.381 176.000 0.002 0.000 0.878 99 Q CA -0.087 55.711 55.803 -0.008 0.000 0.944 99 Q CB 0.956 29.689 28.738 -0.008 0.000 1.100 99 Q HN 0.665 nan 8.270 nan 0.000 0.509 100 S N -0.458 115.247 115.700 0.008 0.000 3.617 100 S HA 0.299 4.769 4.470 0.001 0.000 0.220 100 S C 0.531 175.146 174.600 0.025 0.000 1.040 100 S CA -0.488 57.721 58.200 0.016 0.000 1.454 100 S CB 0.677 63.889 63.200 0.020 0.000 1.045 100 S HN 0.169 nan 8.310 nan 0.000 0.658 101 E N -0.932 119.287 120.200 0.032 0.000 3.027 101 E HA 0.106 4.457 4.350 0.001 0.000 0.221 101 E C 1.552 178.182 176.600 0.050 0.000 1.070 101 E CA -0.129 56.296 56.400 0.041 0.000 1.705 101 E CB -0.116 29.601 29.700 0.030 0.000 1.998 101 E HN 0.166 nan 8.360 nan 0.000 0.976 102 Q N 1.507 121.331 119.800 0.040 0.000 2.124 102 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 102 Q C 1.625 177.661 176.000 0.061 0.000 0.977 102 Q CA 1.455 57.284 55.803 0.044 0.000 0.850 102 Q CB 0.076 28.833 28.738 0.031 0.000 0.901 102 Q HN 0.318 nan 8.270 nan 0.000 0.429 103 E N -0.699 119.534 120.200 0.055 0.000 2.051 103 E HA -0.139 4.211 4.350 0.001 0.000 0.192 103 E C 2.089 178.753 176.600 0.106 0.000 0.991 103 E CA 1.361 57.800 56.400 0.065 0.000 0.799 103 E CB 0.100 29.820 29.700 0.035 0.000 0.748 103 E HN 0.086 nan 8.360 nan 0.000 0.449 104 V N 1.621 121.594 119.914 0.098 0.000 2.255 104 V HA -0.277 3.843 4.120 0.001 0.000 0.247 104 V C 2.390 178.609 176.094 0.208 0.000 1.051 104 V CA 1.801 64.184 62.300 0.139 0.000 1.018 104 V CB -0.483 31.405 31.823 0.109 0.000 0.641 104 V HN 0.304 nan 8.190 nan 0.000 0.445 105 L N 0.412 121.739 121.223 0.172 0.000 2.017 105 L HA -0.209 4.132 4.340 0.001 0.000 0.208 105 L C 2.369 179.347 176.870 0.179 0.000 1.073 105 L CA 2.035 56.992 54.840 0.196 0.000 0.745 105 L CB -0.531 41.598 42.059 0.117 0.000 0.894 105 L HN 0.370 nan 8.230 nan 0.000 0.432 106 N N -0.940 117.844 118.700 0.140 0.000 2.205 106 N HA -0.264 4.477 4.740 0.001 0.000 0.186 106 N C 1.487 177.078 175.510 0.135 0.000 1.015 106 N CA 1.725 54.845 53.050 0.118 0.000 0.862 106 N CB -0.530 38.016 38.487 0.098 0.000 0.986 106 N HN 0.558 nan 8.380 nan 0.000 0.429 107 Y N 0.984 121.324 120.300 0.065 0.000 2.153 107 Y HA 0.070 4.621 4.550 0.000 0.000 0.289 107 Y C 2.041 177.983 175.900 0.070 0.000 1.119 107 Y CA 1.012 59.145 58.100 0.054 0.000 1.116 107 Y CB -0.366 38.117 38.460 0.038 0.000 1.004 107 Y HN -0.092 nan 8.280 nan 0.000 0.501 108 I N 0.527 121.168 120.570 0.117 0.000 2.145 108 I HA -0.370 3.800 4.170 0.001 0.000 0.244 108 I C 2.363 178.466 176.117 -0.024 0.000 1.075 108 I CA 1.741 63.046 61.300 0.008 0.000 1.332 108 I CB -0.447 37.585 38.000 0.053 0.000 1.033 108 I HN 0.305 nan 8.210 nan 0.000 0.410 109 E N 0.337 120.585 120.200 0.080 0.000 2.118 109 E HA -0.189 4.162 4.350 0.001 0.000 0.195 109 E C 2.271 178.882 176.600 0.019 0.000 0.992 109 E CA 1.760 58.216 56.400 0.093 0.000 0.804 109 E CB -0.427 29.342 29.700 0.116 0.000 0.741 109 E HN 0.485 nan 8.360 nan 0.000 0.458 110 T N 1.383 115.901 114.554 -0.060 0.000 2.881 110 T HA -0.120 4.230 4.350 0.001 0.000 0.270 110 T C 1.706 176.354 174.700 -0.087 0.000 1.068 110 T CA 0.911 62.958 62.100 -0.088 0.000 1.131 110 T CB 0.066 68.832 68.868 -0.171 0.000 0.871 110 T HN 0.049 nan 8.240 nan 0.000 0.479 111 Q N 0.507 120.226 119.800 -0.136 0.000 2.204 111 Q HA 0.177 4.518 4.340 0.001 0.000 0.198 111 Q C 2.557 178.698 176.000 0.235 0.000 0.946 111 Q CA 0.744 56.540 55.803 -0.012 0.000 0.859 111 Q CB -0.138 28.535 28.738 -0.108 0.000 0.946 111 Q HN 0.482 nan 8.270 nan 0.000 0.474 112 R N -0.081 120.504 120.500 0.142 0.000 2.073 112 R HA -0.066 4.275 4.340 0.001 0.000 0.234 112 R C 2.261 178.646 176.300 0.142 0.000 1.134 112 R CA 1.689 57.885 56.100 0.161 0.000 0.952 112 R CB -0.673 29.689 30.300 0.103 0.000 0.850 112 R HN 0.214 nan 8.270 nan 0.000 0.433 113 T N 0.901 115.511 114.554 0.093 0.000 2.653 113 T HA -0.261 4.090 4.350 0.001 0.000 0.268 113 T C 1.573 176.302 174.700 0.047 0.000 1.035 113 T CA 1.920 64.056 62.100 0.060 0.000 1.154 113 T CB -0.510 68.384 68.868 0.043 0.000 0.862 113 T HN 0.395 nan 8.240 nan 0.000 0.441 114 Y N -0.351 119.905 120.300 -0.074 0.000 2.163 114 Y HA -0.141 4.409 4.550 0.001 0.000 0.288 114 Y C 2.050 177.828 175.900 -0.204 0.000 1.136 114 Y CA 1.151 59.134 58.100 -0.195 0.000 1.147 114 Y CB -0.363 37.902 38.460 -0.325 0.000 0.987 114 Y HN 0.248 nan 8.280 nan 0.000 0.509 115 W N 1.321 122.565 121.300 -0.094 0.000 2.518 115 W HA -0.036 4.624 4.660 0.000 0.000 0.273 115 W C 2.556 178.972 176.519 -0.172 0.000 1.247 115 W CA 1.254 58.486 57.345 -0.187 0.000 1.288 115 W CB -0.082 29.366 29.460 -0.021 0.000 1.107 115 W HN 0.030 nan 8.180 nan 0.000 0.586 116 K N 0.209 120.663 120.400 0.090 0.000 2.032 116 K HA -0.222 4.098 4.320 0.001 0.000 0.209 116 K C 1.762 178.340 176.600 -0.037 0.000 1.048 116 K CA 1.432 57.740 56.287 0.035 0.000 0.927 116 K CB -0.513 32.007 32.500 0.034 0.000 0.712 116 K HN 0.024 nan 8.250 nan 0.000 0.441 117 L N 1.705 122.857 121.223 -0.119 0.000 2.093 117 L HA -0.078 4.263 4.340 0.001 0.000 0.208 117 L C 2.310 179.059 176.870 -0.202 0.000 1.085 117 L CA 1.736 56.482 54.840 -0.156 0.000 0.755 117 L CB -0.860 41.091 42.059 -0.181 0.000 0.904 117 L HN 0.339 nan 8.230 nan 0.000 0.435 118 E N -0.639 119.364 120.200 -0.327 0.000 2.208 118 E HA -0.108 4.243 4.350 0.001 0.000 0.193 118 E C 1.789 178.346 176.600 -0.072 0.000 0.988 118 E CA 0.686 56.909 56.400 -0.295 0.000 0.828 118 E CB -0.007 29.360 29.700 -0.555 0.000 0.763 118 E HN 0.366 nan 8.360 nan 0.000 0.478 119 N N -0.050 118.647 118.700 -0.004 0.000 2.463 119 N HA -0.056 4.685 4.740 0.001 0.000 0.181 119 N C 1.215 176.729 175.510 0.007 0.000 1.078 119 N CA 0.348 53.421 53.050 0.039 0.000 0.902 119 N CB 0.219 38.747 38.487 0.068 0.000 0.970 119 N HN 0.296 nan 8.380 nan 0.000 0.451 120 Q N 0.546 120.335 119.800 -0.019 0.000 2.339 120 Q HA 0.083 4.424 4.340 0.001 0.000 0.205 120 Q C -0.085 175.904 176.000 -0.018 0.000 0.925 120 Q CA 0.226 56.019 55.803 -0.018 0.000 0.898 120 Q CB 0.442 29.163 28.738 -0.028 0.000 1.013 120 Q HN 0.118 nan 8.270 nan 0.000 0.504 121 K N 1.853 122.234 120.400 -0.030 0.000 2.591 121 K HA -0.098 4.222 4.320 0.001 0.000 0.280 121 K C -0.179 176.421 176.600 0.000 0.000 0.964 121 K CA 0.645 56.919 56.287 -0.021 0.000 1.014 121 K CB 0.257 32.739 32.500 -0.029 0.000 0.877 121 K HN 0.001 nan 8.250 nan 0.000 0.502 122 K N 2.929 123.335 120.400 0.009 0.000 2.183 122 K HA 0.155 4.476 4.320 0.001 0.000 0.274 122 K C -0.563 176.063 176.600 0.044 0.000 1.009 122 K CA -0.625 55.676 56.287 0.023 0.000 0.888 122 K CB 0.720 33.233 32.500 0.022 0.000 1.078 122 K HN 0.377 nan 8.250 nan 0.000 0.459 123 L N 5.367 126.619 121.223 0.048 0.000 2.349 123 L HA 0.207 4.547 4.340 0.001 0.000 0.275 123 L C -1.000 175.944 176.870 0.123 0.000 1.115 123 L CA -0.223 54.656 54.840 0.066 0.000 0.820 123 L CB 0.508 42.585 42.059 0.029 0.000 1.135 123 L HN 0.609 nan 8.230 nan 0.000 0.445 124 Y N 6.004 126.304 120.300 -0.000 0.000 2.383 124 Y HA 0.520 5.071 4.550 0.001 0.000 0.344 124 Y C -0.419 175.482 175.900 0.002 0.000 0.986 124 Y CA -0.822 57.278 58.100 0.000 0.000 1.175 124 Y CB 0.323 38.783 38.460 -0.000 0.000 1.152 124 Y HN 0.686 nan 8.280 nan 0.000 0.511 125 R N 3.819 124.129 120.500 -0.317 0.000 2.599 125 R HA 0.480 4.821 4.340 0.001 0.000 0.295 125 R C 0.056 176.146 176.300 -0.350 0.000 0.963 125 R CA -0.893 54.984 56.100 -0.372 0.000 0.883 125 R CB 1.504 31.731 30.300 -0.121 0.000 1.171 125 R HN 0.857 nan 8.270 nan 0.000 0.450 126 G N 0.831 109.431 108.800 -0.333 0.000 3.474 126 G HA2 0.115 4.075 3.960 0.001 0.000 0.269 126 G HA3 0.115 4.075 3.960 0.001 0.000 0.269 126 G C -0.106 174.746 174.900 -0.079 0.000 1.339 126 G CA -0.121 44.888 45.100 -0.152 0.000 1.258 126 G HN 0.555 nan 8.290 nan 0.000 0.560 127 S N -1.028 114.632 115.700 -0.066 0.000 3.385 127 S HA 0.665 5.136 4.470 0.001 0.000 0.176 127 S C 0.081 174.671 174.600 -0.017 0.000 0.851 127 S CA 0.365 58.540 58.200 -0.041 0.000 1.039 127 S CB -0.320 62.850 63.200 -0.050 0.000 1.241 127 S HN 0.828 nan 8.310 nan 0.000 0.859 128 L N 0.000 121.215 121.223 -0.013 0.000 2.949 128 L HA 0.000 4.340 4.340 0.001 0.000 0.249 128 L CA 0.000 54.840 54.840 0.000 0.000 0.813 128 L CB 0.000 42.065 42.059 0.010 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502