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 1f3m_1_B DATA FIRST_RESID 78 DATA SEQUENCE PSDFEHTIHV GFDAVTGEFT GMPEQWARLL QTSNITKSEQ KKNPQAVLDV DATA SEQUENCE LEFYNSKKTS NSQKYMSFTD 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 78 P HA 0.000 nan 4.420 nan 0.000 0.000 78 P C 0.000 177.284 177.300 -0.027 0.000 0.000 78 P CA 0.000 63.093 63.100 -0.012 0.000 0.000 78 P CB 0.000 31.696 31.700 -0.006 0.000 0.000 79 S N -0.952 114.714 115.700 -0.057 0.000 3.037 79 S HA 0.045 4.515 4.470 -0.000 0.000 0.173 79 S C 1.030 175.547 174.600 -0.138 0.000 0.681 79 S CA 0.385 58.535 58.200 -0.084 0.000 0.807 79 S CB 0.020 63.166 63.200 -0.091 0.000 0.789 79 S HN 0.152 nan 8.310 nan 0.000 0.637 80 D N 2.053 122.295 120.400 -0.263 0.000 1.702 80 D HA -0.197 4.443 4.640 -0.000 0.000 0.598 80 D C 0.246 176.295 176.300 -0.418 0.000 0.885 80 D CA 1.545 55.232 54.000 -0.521 0.000 1.652 80 D CB -0.971 39.221 40.800 -1.013 0.000 1.098 80 D HN 0.363 nan 8.370 nan 0.000 0.374 81 F N 1.185 121.153 119.950 0.029 0.000 2.504 81 F HA 0.129 4.656 4.527 0.000 0.000 0.369 81 F C 1.371 177.140 175.800 -0.052 0.000 1.082 81 F CA -0.426 57.573 58.000 -0.002 0.000 1.216 81 F CB 0.123 39.190 39.000 0.112 0.000 1.108 81 F HN -0.046 nan 8.300 nan 0.000 0.554 82 E N 4.548 124.726 120.200 -0.037 0.000 2.289 82 E HA 0.180 4.530 4.350 -0.000 0.000 0.278 82 E C -0.880 175.487 176.600 -0.388 0.000 1.032 82 E CA -0.345 55.987 56.400 -0.114 0.000 0.854 82 E CB 0.526 30.178 29.700 -0.081 0.000 1.046 82 E HN 0.623 nan 8.360 nan 0.000 0.409 83 H N 1.482 120.584 119.070 0.055 0.000 3.008 83 H HA 0.257 4.813 4.556 -0.000 0.000 0.354 83 H C -0.740 174.602 175.328 0.022 0.000 1.252 83 H CA -0.593 55.479 56.048 0.041 0.000 1.117 83 H CB 1.902 31.692 29.762 0.047 0.000 1.857 83 H HN 0.644 nan 8.280 nan 0.000 0.547 84 T N -0.199 114.454 114.554 0.163 0.000 2.829 84 T HA 0.532 4.881 4.350 -0.000 0.000 0.280 84 T C -0.329 174.423 174.700 0.088 0.000 0.999 84 T CA -0.747 61.406 62.100 0.087 0.000 0.983 84 T CB 1.255 70.161 68.868 0.063 0.000 0.968 84 T HN 0.322 nan 8.240 nan 0.000 0.446 85 I N 2.367 122.969 120.570 0.053 0.000 2.509 85 I HA 0.453 4.622 4.170 -0.000 0.000 0.293 85 I C -1.064 175.088 176.117 0.058 0.000 1.020 85 I CA -0.971 60.363 61.300 0.057 0.000 1.088 85 I CB 1.851 39.870 38.000 0.032 0.000 1.267 85 I HN 1.039 nan 8.210 nan 0.000 0.430 86 H N 5.695 124.773 119.070 0.013 0.000 2.458 86 H HA 0.518 5.074 4.556 -0.000 0.000 0.330 86 H C -0.653 174.701 175.328 0.043 0.000 1.111 86 H CA -0.437 55.623 56.048 0.020 0.000 1.245 86 H CB 1.625 31.407 29.762 0.034 0.000 1.456 86 H HN 0.362 nan 8.280 nan 0.000 0.488 87 V N 4.313 124.208 119.914 -0.030 0.000 2.763 87 V HA 0.241 4.361 4.120 -0.000 0.000 0.306 87 V C 1.089 177.398 176.094 0.359 0.000 1.059 87 V CA 1.176 63.561 62.300 0.142 0.000 1.138 87 V CB 0.805 32.677 31.823 0.081 0.000 0.940 87 V HN 0.958 nan 8.190 nan 0.000 0.489 88 G N 2.798 111.798 108.800 0.333 0.000 2.680 88 G HA2 0.688 4.648 3.960 -0.000 0.000 0.290 88 G HA3 0.688 4.648 3.960 -0.000 0.000 0.290 88 G C -1.900 173.228 174.900 0.380 0.000 1.355 88 G CA -0.531 44.760 45.100 0.318 0.000 0.903 88 G HN 0.511 nan 8.290 nan 0.000 0.474 89 F N 1.235 121.244 119.950 0.098 0.000 2.536 89 F HA 0.457 4.984 4.527 -0.000 0.000 0.322 89 F C -1.031 174.707 175.800 -0.103 0.000 1.144 89 F CA -1.220 56.715 58.000 -0.108 0.000 0.924 89 F CB 2.328 41.185 39.000 -0.238 0.000 1.181 89 F HN 0.344 nan 8.300 nan 0.000 0.438 90 D N 5.231 125.106 120.400 -0.876 0.000 2.411 90 D HA 0.304 4.944 4.640 -0.000 0.000 0.225 90 D C 0.916 176.658 176.300 -0.931 0.000 1.156 90 D CA 0.326 53.950 54.000 -0.627 0.000 0.874 90 D CB 1.763 42.327 40.800 -0.394 0.000 1.034 90 D HN 0.761 nan 8.370 nan 0.000 0.502 91 A N 3.531 126.033 122.820 -0.529 0.000 1.978 91 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 91 A C 2.165 179.646 177.584 -0.170 0.000 1.170 91 A CA 1.164 53.075 52.037 -0.211 0.000 0.636 91 A CB -0.194 18.846 19.000 0.067 0.000 0.810 91 A HN 0.508 nan 8.150 nan 0.000 0.448 92 V N 0.172 119.983 119.914 -0.171 0.000 2.379 92 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 92 V C 2.809 178.824 176.094 -0.132 0.000 1.044 92 V CA 2.270 64.502 62.300 -0.113 0.000 1.036 92 V CB -1.108 30.663 31.823 -0.088 0.000 0.664 92 V HN 0.823 nan 8.190 nan 0.000 0.453 93 T N -2.379 112.055 114.554 -0.199 0.000 3.100 93 T HA 0.242 4.591 4.350 -0.000 0.000 0.253 93 T C 1.466 176.047 174.700 -0.199 0.000 1.118 93 T CA 0.664 62.663 62.100 -0.170 0.000 1.058 93 T CB 0.262 69.032 68.868 -0.163 0.000 0.953 93 T HN 0.995 nan 8.240 nan 0.000 0.515 94 G N 1.298 109.904 108.800 -0.324 0.000 2.295 94 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.287 94 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.287 94 G C -0.419 174.330 174.900 -0.252 0.000 1.055 94 G CA 0.125 45.084 45.100 -0.235 0.000 0.922 94 G HN 0.681 nan 8.290 nan 0.000 0.503 95 E N -1.343 118.505 120.200 -0.587 0.000 2.331 95 E HA 0.507 4.857 4.350 -0.000 0.000 0.275 95 E C -0.517 175.864 176.600 -0.365 0.000 0.895 95 E CA -0.977 55.251 56.400 -0.287 0.000 0.753 95 E CB 1.441 31.072 29.700 -0.115 0.000 1.216 95 E HN 0.093 nan 8.360 nan 0.000 0.434 96 F N 1.265 121.325 119.950 0.184 0.000 2.410 96 F HA 0.210 4.737 4.527 -0.000 0.000 0.334 96 F C 1.262 177.123 175.800 0.101 0.000 1.134 96 F CA 0.140 58.281 58.000 0.236 0.000 1.227 96 F CB 1.005 40.172 39.000 0.279 0.000 1.194 96 F HN 0.259 nan 8.300 nan 0.000 0.571 97 T N -1.775 112.946 114.554 0.278 0.000 2.908 97 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 97 T C 0.522 175.320 174.700 0.163 0.000 1.034 97 T CA -0.497 61.697 62.100 0.156 0.000 1.010 97 T CB 1.513 70.432 68.868 0.085 0.000 1.068 97 T HN 1.161 nan 8.240 nan 0.000 0.481 98 G N 1.192 110.052 108.800 0.099 0.000 2.225 98 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 98 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 98 G C -0.047 174.868 174.900 0.025 0.000 1.024 98 G CA 0.508 45.643 45.100 0.058 0.000 0.784 98 G HN 1.052 nan 8.290 nan 0.000 0.507 99 M N 2.192 121.833 119.600 0.067 0.000 2.188 99 M HA 0.438 4.918 4.480 -0.000 0.000 0.354 99 M C -1.259 175.015 176.300 -0.044 0.000 1.342 99 M CA -1.705 53.617 55.300 0.038 0.000 1.117 99 M CB 0.512 33.200 32.600 0.147 0.000 1.670 99 M HN 0.102 nan 8.290 nan 0.000 0.466 100 P HA 0.004 nan 4.420 nan 0.000 0.269 100 P C -0.303 176.959 177.300 -0.063 0.000 1.209 100 P CA 0.016 62.990 63.100 -0.211 0.000 0.776 100 P CB 0.368 31.782 31.700 -0.477 0.000 0.876 101 E N 2.316 122.500 120.200 -0.027 0.000 2.086 101 E HA -0.359 3.991 4.350 -0.000 0.000 0.205 101 E C 1.398 178.044 176.600 0.077 0.000 1.027 101 E CA 1.550 57.966 56.400 0.027 0.000 0.830 101 E CB -0.731 28.979 29.700 0.016 0.000 0.751 101 E HN 0.417 nan 8.360 nan 0.000 0.456 102 Q N 0.403 120.261 119.800 0.096 0.000 2.014 102 Q HA -0.182 4.158 4.340 -0.000 0.000 0.207 102 Q C 1.944 178.110 176.000 0.277 0.000 0.993 102 Q CA 2.248 58.160 55.803 0.183 0.000 0.850 102 Q CB -0.751 28.129 28.738 0.237 0.000 0.916 102 Q HN 0.438 nan 8.270 nan 0.000 0.417 103 W N 0.698 121.988 121.300 -0.017 0.000 2.321 103 W HA -0.138 4.522 4.660 0.000 0.000 0.306 103 W C 2.570 179.055 176.519 -0.055 0.000 1.217 103 W CA 1.081 58.395 57.345 -0.051 0.000 1.257 103 W CB -1.223 28.189 29.460 -0.081 0.000 1.145 103 W HN 0.286 nan 8.180 nan 0.000 0.509 104 A N -0.077 122.869 122.820 0.211 0.000 1.933 104 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 104 A C 2.134 179.772 177.584 0.089 0.000 1.175 104 A CA 1.742 53.857 52.037 0.131 0.000 0.628 104 A CB -0.649 18.417 19.000 0.111 0.000 0.814 104 A HN 0.300 nan 8.150 nan 0.000 0.444 105 R N -0.857 119.695 120.500 0.087 0.000 2.062 105 R HA 0.017 4.357 4.340 -0.000 0.000 0.229 105 R C 1.916 178.231 176.300 0.026 0.000 1.128 105 R CA 1.074 57.208 56.100 0.057 0.000 0.960 105 R CB -0.293 30.044 30.300 0.062 0.000 0.855 105 R HN 0.367 nan 8.270 nan 0.000 0.432 106 L N 0.642 121.871 121.223 0.010 0.000 2.093 106 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 106 L C 2.307 179.114 176.870 -0.105 0.000 1.085 106 L CA 1.164 55.957 54.840 -0.078 0.000 0.755 106 L CB -0.940 41.019 42.059 -0.168 0.000 0.904 106 L HN 0.237 nan 8.230 nan 0.000 0.435 107 L N -0.126 121.058 121.223 -0.066 0.000 1.994 107 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 107 L C 2.521 179.386 176.870 -0.008 0.000 1.071 107 L CA 1.765 56.575 54.840 -0.051 0.000 0.745 107 L CB -0.615 41.441 42.059 -0.005 0.000 0.892 107 L HN 0.163 nan 8.230 nan 0.000 0.431 108 Q N -1.009 118.804 119.800 0.021 0.000 2.230 108 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 108 Q C 2.191 178.196 176.000 0.009 0.000 0.963 108 Q CA 1.765 57.585 55.803 0.028 0.000 0.866 108 Q CB -0.464 28.299 28.738 0.042 0.000 0.931 108 Q HN 0.762 nan 8.270 nan 0.000 0.452 109 T N -3.076 111.475 114.554 -0.005 0.000 2.942 109 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 109 T C 1.818 176.502 174.700 -0.026 0.000 1.062 109 T CA 0.989 63.083 62.100 -0.010 0.000 1.139 109 T CB -0.377 68.486 68.868 -0.009 0.000 0.883 109 T HN 0.263 nan 8.240 nan 0.000 0.468 110 S N 2.077 117.746 115.700 -0.052 0.000 2.555 110 S HA -0.040 4.430 4.470 -0.000 0.000 0.230 110 S C 0.913 175.487 174.600 -0.043 0.000 0.978 110 S CA 0.401 58.559 58.200 -0.070 0.000 0.934 110 S CB -0.808 62.315 63.200 -0.128 0.000 0.766 110 S HN 0.586 nan 8.310 nan 0.000 0.533 111 N N 0.617 119.304 118.700 -0.022 0.000 2.782 111 N HA -0.107 4.633 4.740 -0.000 0.000 0.251 111 N C -0.839 174.668 175.510 -0.005 0.000 1.101 111 N CA 0.887 53.933 53.050 -0.008 0.000 0.764 111 N CB -1.795 36.687 38.487 -0.008 0.000 1.122 111 N HN 0.444 nan 8.380 nan 0.000 0.561 112 I N 2.284 122.849 120.570 -0.008 0.000 2.483 112 I HA -0.013 4.157 4.170 -0.000 0.000 0.291 112 I C 1.823 177.958 176.117 0.031 0.000 1.112 112 I CA 0.369 61.670 61.300 0.002 0.000 1.350 112 I CB -0.595 37.403 38.000 -0.003 0.000 1.419 112 I HN 0.134 nan 8.210 nan 0.000 0.523 113 T N 4.042 118.611 114.554 0.026 0.000 2.795 113 T HA 0.088 4.438 4.350 -0.000 0.000 0.314 113 T C 1.286 176.020 174.700 0.057 0.000 1.069 113 T CA -0.359 61.763 62.100 0.037 0.000 1.071 113 T CB 1.072 69.955 68.868 0.024 0.000 0.988 113 T HN 0.480 nan 8.240 nan 0.000 0.543 114 K N 1.135 121.573 120.400 0.063 0.000 2.057 114 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 114 K C 2.669 179.312 176.600 0.072 0.000 1.049 114 K CA 1.522 57.858 56.287 0.081 0.000 0.931 114 K CB -1.067 31.472 32.500 0.064 0.000 0.714 114 K HN 0.565 nan 8.250 nan 0.000 0.440 115 S N 0.720 116.447 115.700 0.046 0.000 2.356 115 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 115 S C 1.797 176.409 174.600 0.021 0.000 1.032 115 S CA 1.313 59.534 58.200 0.034 0.000 1.005 115 S CB -0.181 63.032 63.200 0.022 0.000 0.867 115 S HN 0.358 nan 8.310 nan 0.000 0.449 116 E N 0.526 120.736 120.200 0.016 0.000 2.077 116 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 116 E C 2.437 179.028 176.600 -0.016 0.000 0.989 116 E CA 1.350 57.750 56.400 -0.000 0.000 0.800 116 E CB -0.212 29.489 29.700 0.002 0.000 0.746 116 E HN 0.628 nan 8.360 nan 0.000 0.452 117 Q N 0.850 120.656 119.800 0.009 0.000 2.030 117 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 117 Q C 2.189 178.040 176.000 -0.248 0.000 0.986 117 Q CA 1.216 56.995 55.803 -0.041 0.000 0.843 117 Q CB -0.128 28.668 28.738 0.098 0.000 0.904 117 Q HN 0.107 nan 8.270 nan 0.000 0.420 118 K N 0.739 121.106 120.400 -0.055 0.000 2.152 118 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 118 K C 2.029 178.592 176.600 -0.063 0.000 1.048 118 K CA 1.137 57.439 56.287 0.025 0.000 0.933 118 K CB 0.034 32.619 32.500 0.141 0.000 0.721 118 K HN -0.077 nan 8.250 nan 0.000 0.447 119 K N 0.455 120.823 120.400 -0.054 0.000 2.057 119 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 119 K C 0.590 177.147 176.600 -0.071 0.000 1.049 119 K CA 1.127 57.388 56.287 -0.044 0.000 0.931 119 K CB 0.196 32.679 32.500 -0.028 0.000 0.714 119 K HN -0.031 nan 8.250 nan 0.000 0.440 120 N N -1.109 117.526 118.700 -0.110 0.000 2.732 120 N HA 0.118 4.858 4.740 -0.000 0.000 0.235 120 N C -2.534 172.895 175.510 -0.135 0.000 1.466 120 N CA -1.186 51.802 53.050 -0.102 0.000 0.751 120 N CB 1.170 39.621 38.487 -0.059 0.000 1.317 120 N HN -0.093 nan 8.380 nan 0.000 0.525 121 P HA -0.210 nan 4.420 nan 0.000 0.216 121 P C 1.203 178.520 177.300 0.028 0.000 1.150 121 P CA 1.211 64.150 63.100 -0.267 0.000 0.843 121 P CB 0.676 31.830 31.700 -0.910 0.000 0.787 122 Q N 0.665 120.465 119.800 -0.000 0.000 2.061 122 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 122 Q C 2.354 178.358 176.000 0.008 0.000 0.984 122 Q CA 2.310 58.138 55.803 0.042 0.000 0.846 122 Q CB -1.451 27.307 28.738 0.033 0.000 0.902 122 Q HN 0.201 nan 8.270 nan 0.000 0.421 123 A N -0.701 122.106 122.820 -0.021 0.000 1.908 123 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 123 A C 2.296 179.841 177.584 -0.065 0.000 1.181 123 A CA 1.732 53.743 52.037 -0.044 0.000 0.627 123 A CB -0.852 18.118 19.000 -0.050 0.000 0.818 123 A HN 0.275 nan 8.150 nan 0.000 0.445 124 V N -0.039 119.844 119.914 -0.052 0.000 2.427 124 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 124 V C 2.524 178.492 176.094 -0.210 0.000 1.051 124 V CA 1.850 64.091 62.300 -0.097 0.000 1.048 124 V CB -0.634 31.189 31.823 0.001 0.000 0.666 124 V HN 0.566 nan 8.190 nan 0.000 0.456 125 L N -0.533 120.590 121.223 -0.167 0.000 2.109 125 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 125 L C 2.363 179.127 176.870 -0.177 0.000 1.086 125 L CA 1.314 56.032 54.840 -0.204 0.000 0.760 125 L CB -0.667 41.395 42.059 0.004 0.000 0.910 125 L HN 0.325 nan 8.230 nan 0.000 0.437 126 D N -0.241 120.111 120.400 -0.080 0.000 2.144 126 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 126 D C 2.268 178.529 176.300 -0.064 0.000 0.984 126 D CA 1.071 55.046 54.000 -0.042 0.000 0.834 126 D CB 0.005 40.790 40.800 -0.025 0.000 0.955 126 D HN 0.089 nan 8.370 nan 0.000 0.465 127 V N 0.709 120.554 119.914 -0.115 0.000 2.548 127 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 127 V C 2.502 178.516 176.094 -0.134 0.000 1.055 127 V CA 0.766 63.014 62.300 -0.087 0.000 1.065 127 V CB -0.160 31.594 31.823 -0.115 0.000 0.681 127 V HN 0.167 nan 8.190 nan 0.000 0.462 128 L N -0.236 120.760 121.223 -0.378 0.000 2.093 128 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 128 L C 2.565 179.040 176.870 -0.659 0.000 1.085 128 L CA 1.606 56.028 54.840 -0.697 0.000 0.755 128 L CB -0.388 40.919 42.059 -1.254 0.000 0.904 128 L HN 0.368 nan 8.230 nan 0.000 0.435 129 E N 0.459 120.363 120.200 -0.494 0.000 2.007 129 E HA -0.297 4.052 4.350 -0.000 0.000 0.194 129 E C 2.029 178.646 176.600 0.028 0.000 0.999 129 E CA 1.675 58.002 56.400 -0.122 0.000 0.811 129 E CB -0.511 29.222 29.700 0.054 0.000 0.762 129 E HN 0.268 nan 8.360 nan 0.000 0.450 130 F N 0.001 119.913 119.950 -0.064 0.000 2.087 130 F HA -0.293 4.234 4.527 -0.000 0.000 0.299 130 F C 2.221 178.022 175.800 0.002 0.000 1.100 130 F CA 2.198 60.187 58.000 -0.019 0.000 1.226 130 F CB -0.791 38.198 39.000 -0.019 0.000 0.983 130 F HN 0.245 nan 8.300 nan 0.000 0.479 131 Y N 0.926 121.211 120.300 -0.026 0.000 2.070 131 Y HA -0.263 4.287 4.550 -0.000 0.000 0.280 131 Y C 2.294 178.110 175.900 -0.140 0.000 1.148 131 Y CA 2.486 60.527 58.100 -0.098 0.000 1.125 131 Y CB -0.994 37.404 38.460 -0.103 0.000 0.975 131 Y HN 0.107 nan 8.280 nan 0.000 0.492 132 N N -0.587 118.134 118.700 0.036 0.000 2.571 132 N HA -0.090 4.650 4.740 -0.000 0.000 0.189 132 N C 1.410 176.897 175.510 -0.040 0.000 1.154 132 N CA 0.599 53.659 53.050 0.017 0.000 0.907 132 N CB -0.037 38.576 38.487 0.209 0.000 0.977 132 N HN 0.439 nan 8.380 nan 0.000 0.449 133 S N -0.392 115.238 115.700 -0.116 0.000 2.483 133 S HA 0.128 4.598 4.470 -0.000 0.000 0.221 133 S C 1.104 175.566 174.600 -0.229 0.000 1.030 133 S CA 0.067 58.189 58.200 -0.130 0.000 0.925 133 S CB 0.269 63.393 63.200 -0.127 0.000 0.795 133 S HN -0.015 nan 8.310 nan 0.000 0.511 134 K N 1.645 121.831 120.400 -0.356 0.000 3.322 134 K HA 0.263 4.583 4.320 -0.000 0.000 0.291 134 K C 0.069 176.494 176.600 -0.292 0.000 1.131 134 K CA 0.108 56.166 56.287 -0.381 0.000 1.185 134 K CB 0.069 32.271 32.500 -0.498 0.000 1.338 134 K HN 0.303 nan 8.250 nan 0.000 0.380 135 K N -1.317 118.959 120.400 -0.207 0.000 2.603 135 K HA 0.018 4.338 4.320 -0.000 0.000 0.216 135 K C 1.496 178.038 176.600 -0.097 0.000 1.562 135 K CA 0.484 56.679 56.287 -0.152 0.000 1.012 135 K CB 0.975 33.390 32.500 -0.142 0.000 1.280 135 K HN 0.268 nan 8.250 nan 0.000 0.620 136 T N -0.781 113.717 114.554 -0.093 0.000 2.990 136 T HA 0.029 4.379 4.350 -0.000 0.000 0.237 136 T C 1.264 175.931 174.700 -0.055 0.000 1.009 136 T CA 0.532 62.596 62.100 -0.060 0.000 1.195 136 T CB -0.508 68.332 68.868 -0.046 0.000 0.885 136 T HN 0.067 nan 8.240 nan 0.000 0.424 137 S N 2.543 118.203 115.700 -0.067 0.000 2.550 137 S HA 0.125 4.595 4.470 -0.000 0.000 0.285 137 S C -0.117 174.459 174.600 -0.039 0.000 1.326 137 S CA -0.591 57.580 58.200 -0.048 0.000 1.037 137 S CB -0.287 62.877 63.200 -0.060 0.000 0.838 137 S HN 0.523 nan 8.310 nan 0.000 0.519 138 N N 0.943 119.637 118.700 -0.011 0.000 2.417 138 N HA 0.236 4.976 4.740 -0.000 0.000 0.300 138 N C 0.992 176.513 175.510 0.017 0.000 1.102 138 N CA -0.358 52.692 53.050 0.000 0.000 0.886 138 N CB 1.706 40.202 38.487 0.014 0.000 1.203 138 N HN 0.737 nan 8.380 nan 0.000 0.496 139 S N 1.264 116.967 115.700 0.005 0.000 2.413 139 S HA -0.219 4.251 4.470 -0.000 0.000 0.237 139 S C 0.300 174.913 174.600 0.022 0.000 1.044 139 S CA 1.446 59.648 58.200 0.004 0.000 1.024 139 S CB -0.182 63.013 63.200 -0.009 0.000 0.829 139 S HN 0.537 nan 8.310 nan 0.000 0.475 140 Q N 2.085 121.920 119.800 0.058 0.000 2.348 140 Q HA 0.005 4.344 4.340 -0.000 0.000 0.280 140 Q C -0.158 175.935 176.000 0.155 0.000 1.239 140 Q CA 0.485 56.343 55.803 0.092 0.000 0.967 140 Q CB -0.036 28.848 28.738 0.243 0.000 1.307 140 Q HN 0.358 nan 8.270 nan 0.000 0.441 141 K N 2.730 123.116 120.400 -0.022 0.000 2.143 141 K HA 0.331 4.650 4.320 -0.000 0.000 0.272 141 K C -1.285 175.223 176.600 -0.153 0.000 1.001 141 K CA -0.317 55.987 56.287 0.028 0.000 0.915 141 K CB 0.678 33.166 32.500 -0.019 0.000 1.047 141 K HN 0.296 nan 8.250 nan 0.000 0.458 142 Y N 1.226 121.532 120.300 0.011 0.000 2.665 142 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 142 Y C 0.353 176.259 175.900 0.010 0.000 1.085 142 Y CA -1.099 57.016 58.100 0.025 0.000 1.096 142 Y CB 1.298 39.790 38.460 0.053 0.000 1.301 142 Y HN 0.421 nan 8.280 nan 0.000 0.493 143 M N 1.432 121.130 119.600 0.164 0.000 2.251 143 M HA 0.116 4.596 4.480 -0.000 0.000 0.343 143 M C -0.493 175.770 176.300 -0.060 0.000 1.245 143 M CA 0.851 56.120 55.300 -0.050 0.000 1.061 143 M CB 0.244 32.759 32.600 -0.142 0.000 1.723 143 M HN 0.562 nan 8.290 nan 0.000 0.449 144 S N 3.193 118.737 115.700 -0.260 0.000 2.454 144 S HA 0.720 5.190 4.470 -0.000 0.000 0.306 144 S C -0.911 173.483 174.600 -0.343 0.000 1.100 144 S CA -0.668 57.470 58.200 -0.103 0.000 1.087 144 S CB 0.834 64.017 63.200 -0.029 0.000 1.019 144 S HN 0.375 nan 8.310 nan 0.000 0.480 145 F N 0.895 120.863 119.950 0.030 0.000 2.575 145 F HA 0.564 5.091 4.527 -0.000 0.000 0.330 145 F C 1.260 177.072 175.800 0.019 0.000 1.056 145 F CA -0.939 57.074 58.000 0.023 0.000 0.964 145 F CB 0.858 39.870 39.000 0.021 0.000 1.258 145 F HN 0.537 nan 8.300 nan 0.000 0.484 146 T N -2.265 112.411 114.554 0.205 0.000 2.771 146 T HA 0.331 4.681 4.350 -0.000 0.000 0.290 146 T C -0.367 174.400 174.700 0.111 0.000 1.005 146 T CA -0.864 61.306 62.100 0.117 0.000 0.944 146 T CB 0.682 69.598 68.868 0.080 0.000 1.147 146 T HN 0.573 nan 8.240 nan 0.000 0.534 147 D N 0.000 120.442 120.400 0.071 0.000 6.856 147 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 147 D CA 0.000 54.031 54.000 0.052 0.000 0.868 147 D CB 0.000 40.823 40.800 0.039 0.000 0.688 147 D HN 0.000 nan 8.370 nan 0.000 0.683