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 2d68_1_A DATA FIRST_RESID 58 DATA SEQUENCE VNESLKKFLN TKDGRLVASL VAEFLQFFNL DFTLAVFQPE TSTXXXLEGR DATA SEQUENCE ENLARDLGII EAEGTVGGPL LLEVIRRW 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 58 V HA 0.000 nan 4.120 nan 0.000 0.000 58 V C 0.000 176.085 176.094 -0.016 0.000 0.000 58 V CA 0.000 62.290 62.300 -0.017 0.000 0.000 58 V CB 0.000 31.816 31.823 -0.012 0.000 0.000 59 N N 2.275 120.962 118.700 -0.021 0.000 2.437 59 N HA 0.276 5.014 4.740 -0.003 0.000 0.243 59 N C 0.713 176.219 175.510 -0.006 0.000 1.041 59 N CA 0.124 53.162 53.050 -0.019 0.000 0.940 59 N CB 1.928 40.395 38.487 -0.033 0.000 1.133 59 N HN 1.001 nan 8.380 nan 0.000 0.506 60 E N 2.051 122.250 120.200 -0.001 0.000 2.072 60 E HA -0.104 4.245 4.350 -0.003 0.000 0.191 60 E C 1.517 178.130 176.600 0.021 0.000 0.985 60 E CA 1.092 57.497 56.400 0.009 0.000 0.801 60 E CB -0.107 29.596 29.700 0.006 0.000 0.750 60 E HN 0.566 nan 8.360 nan 0.000 0.452 61 S N -0.727 114.980 115.700 0.012 0.000 2.356 61 S HA -0.142 4.326 4.470 -0.003 0.000 0.223 61 S C 1.869 176.497 174.600 0.046 0.000 1.032 61 S CA 1.272 59.483 58.200 0.019 0.000 1.005 61 S CB -0.403 62.789 63.200 -0.013 0.000 0.867 61 S HN 0.327 nan 8.310 nan 0.000 0.449 62 L N 2.005 123.240 121.223 0.020 0.000 2.056 62 L HA 0.081 4.419 4.340 -0.003 0.000 0.207 62 L C 2.319 179.262 176.870 0.122 0.000 1.078 62 L CA 2.094 56.967 54.840 0.054 0.000 0.749 62 L CB -0.811 41.242 42.059 -0.010 0.000 0.901 62 L HN 0.304 nan 8.230 nan 0.000 0.433 63 K N -0.351 120.088 120.400 0.065 0.000 2.032 63 K HA -0.243 4.075 4.320 -0.003 0.000 0.209 63 K C 2.138 178.782 176.600 0.073 0.000 1.048 63 K CA 1.859 58.179 56.287 0.056 0.000 0.927 63 K CB -0.088 32.428 32.500 0.028 0.000 0.712 63 K HN 0.316 nan 8.250 nan 0.000 0.441 64 K N -0.273 120.176 120.400 0.082 0.000 2.057 64 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 64 K C 2.068 178.734 176.600 0.109 0.000 1.049 64 K CA 1.622 57.955 56.287 0.077 0.000 0.931 64 K CB -0.317 32.226 32.500 0.071 0.000 0.714 64 K HN 0.155 nan 8.250 nan 0.000 0.440 65 F N 1.937 121.887 119.950 0.000 0.000 2.095 65 F HA -0.179 4.346 4.527 -0.003 0.000 0.298 65 F C 1.766 177.570 175.800 0.008 0.000 1.104 65 F CA 1.378 59.380 58.000 0.005 0.000 1.232 65 F CB -0.187 38.815 39.000 0.004 0.000 0.987 65 F HN -0.102 nan 8.300 nan 0.000 0.475 66 L N 0.113 121.404 121.223 0.114 0.000 2.265 66 L HA -0.196 4.143 4.340 -0.003 0.000 0.215 66 L C 1.428 178.264 176.870 -0.057 0.000 1.117 66 L CA 1.144 55.988 54.840 0.006 0.000 0.782 66 L CB -0.734 41.373 42.059 0.079 0.000 0.914 66 L HN 0.185 nan 8.230 nan 0.000 0.441 67 N N -0.276 118.400 118.700 -0.040 0.000 2.314 67 N HA -0.033 4.705 4.740 -0.003 0.000 0.200 67 N C 0.299 175.767 175.510 -0.070 0.000 1.135 67 N CA 0.104 53.130 53.050 -0.040 0.000 0.835 67 N CB 0.151 38.631 38.487 -0.011 0.000 0.989 67 N HN 0.249 nan 8.380 nan 0.000 0.478 68 T N -3.684 110.788 114.554 -0.137 0.000 2.925 68 T HA 0.270 4.618 4.350 -0.003 0.000 0.285 68 T C 1.118 175.718 174.700 -0.167 0.000 1.021 68 T CA -0.780 61.229 62.100 -0.151 0.000 1.042 68 T CB 2.180 70.932 68.868 -0.193 0.000 1.037 68 T HN -0.049 nan 8.240 nan 0.000 0.481 69 K N 0.503 120.834 120.400 -0.115 0.000 2.009 69 K HA -0.173 4.145 4.320 -0.003 0.000 0.210 69 K C 1.323 177.850 176.600 -0.122 0.000 1.049 69 K CA 1.958 58.189 56.287 -0.093 0.000 0.929 69 K CB -0.280 32.186 32.500 -0.057 0.000 0.714 69 K HN 0.630 nan 8.250 nan 0.000 0.440 70 D N -0.490 119.826 120.400 -0.140 0.000 2.178 70 D HA -0.080 4.558 4.640 -0.003 0.000 0.202 70 D C 1.773 177.909 176.300 -0.273 0.000 0.974 70 D CA 1.206 55.124 54.000 -0.137 0.000 0.841 70 D CB -0.416 40.335 40.800 -0.082 0.000 0.953 70 D HN 0.480 nan 8.370 nan 0.000 0.478 71 G N 0.635 109.092 108.800 -0.572 0.000 2.418 71 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.217 71 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.217 71 G C 1.671 176.259 174.900 -0.520 0.000 1.158 71 G CA 0.702 45.047 45.100 -1.258 0.000 0.771 71 G HN 0.237 nan 8.290 nan 0.000 0.545 72 R N -0.090 120.244 120.500 -0.276 0.000 2.081 72 R HA 0.068 4.406 4.340 -0.003 0.000 0.235 72 R C 2.553 178.839 176.300 -0.024 0.000 1.131 72 R CA 0.990 57.036 56.100 -0.090 0.000 0.960 72 R CB -0.347 29.916 30.300 -0.063 0.000 0.856 72 R HN 0.393 nan 8.270 nan 0.000 0.436 73 L N -0.004 121.192 121.223 -0.044 0.000 2.017 73 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 73 L C 2.436 179.333 176.870 0.046 0.000 1.073 73 L CA 1.055 55.897 54.840 0.004 0.000 0.745 73 L CB -0.415 41.641 42.059 -0.004 0.000 0.894 73 L HN 0.086 nan 8.230 nan 0.000 0.432 74 V N 0.130 120.079 119.914 0.059 0.000 2.255 74 V HA -0.323 3.795 4.120 -0.003 0.000 0.247 74 V C 2.755 178.965 176.094 0.193 0.000 1.051 74 V CA 1.962 64.353 62.300 0.151 0.000 1.018 74 V CB -0.932 31.073 31.823 0.303 0.000 0.641 74 V HN 0.499 nan 8.190 nan 0.000 0.445 75 A N -0.583 122.387 122.820 0.250 0.000 1.933 75 A HA -0.201 4.118 4.320 -0.003 0.000 0.218 75 A C 2.466 180.189 177.584 0.231 0.000 1.175 75 A CA 2.201 54.417 52.037 0.298 0.000 0.628 75 A CB -0.656 18.532 19.000 0.313 0.000 0.814 75 A HN 0.514 nan 8.150 nan 0.000 0.444 76 S N -0.228 115.563 115.700 0.151 0.000 2.383 76 S HA -0.067 4.401 4.470 -0.003 0.000 0.227 76 S C 1.791 176.447 174.600 0.093 0.000 1.026 76 S CA 1.317 59.586 58.200 0.115 0.000 0.981 76 S CB -0.401 62.846 63.200 0.077 0.000 0.818 76 S HN 0.508 nan 8.310 nan 0.000 0.472 77 L N 0.884 122.158 121.223 0.086 0.000 2.046 77 L HA -0.081 4.258 4.340 -0.003 0.000 0.208 77 L C 2.321 179.239 176.870 0.081 0.000 1.077 77 L CA 0.795 55.679 54.840 0.072 0.000 0.747 77 L CB -0.559 41.533 42.059 0.055 0.000 0.896 77 L HN 0.190 nan 8.230 nan 0.000 0.432 78 V N -0.072 119.881 119.914 0.065 0.000 2.261 78 V HA -0.307 3.811 4.120 -0.003 0.000 0.246 78 V C 2.732 178.788 176.094 -0.065 0.000 1.047 78 V CA 1.875 64.177 62.300 0.003 0.000 1.015 78 V CB -0.882 30.948 31.823 0.012 0.000 0.642 78 V HN 0.492 nan 8.190 nan 0.000 0.446 79 A N -0.648 122.106 122.820 -0.110 0.000 1.908 79 A HA -0.264 4.055 4.320 -0.003 0.000 0.218 79 A C 2.328 179.902 177.584 -0.017 0.000 1.181 79 A CA 1.924 53.863 52.037 -0.163 0.000 0.627 79 A CB -0.513 18.505 19.000 0.030 0.000 0.818 79 A HN 0.530 nan 8.150 nan 0.000 0.445 80 E N -0.850 119.381 120.200 0.052 0.000 2.106 80 E HA -0.185 4.163 4.350 -0.003 0.000 0.192 80 E C 1.762 178.429 176.600 0.112 0.000 0.984 80 E CA 1.218 57.661 56.400 0.071 0.000 0.806 80 E CB -0.299 29.440 29.700 0.066 0.000 0.750 80 E HN 0.623 nan 8.360 nan 0.000 0.458 81 F N 1.247 121.200 119.950 0.005 0.000 2.102 81 F HA -0.178 4.347 4.527 -0.003 0.000 0.298 81 F C 2.160 178.047 175.800 0.146 0.000 1.105 81 F CA 1.283 59.329 58.000 0.077 0.000 1.239 81 F CB -0.246 38.790 39.000 0.060 0.000 0.991 81 F HN -0.042 nan 8.300 nan 0.000 0.474 82 L N -0.002 121.320 121.223 0.165 0.000 2.046 82 L HA -0.244 4.095 4.340 -0.003 0.000 0.208 82 L C 2.558 179.410 176.870 -0.030 0.000 1.077 82 L CA 1.522 56.389 54.840 0.045 0.000 0.747 82 L CB -0.943 41.092 42.059 -0.039 0.000 0.896 82 L HN 0.251 nan 8.230 nan 0.000 0.432 83 Q N -0.802 118.980 119.800 -0.029 0.000 2.084 83 Q HA -0.228 4.110 4.340 -0.003 0.000 0.202 83 Q C 2.194 178.128 176.000 -0.110 0.000 0.978 83 Q CA 1.674 57.445 55.803 -0.053 0.000 0.844 83 Q CB -0.205 28.518 28.738 -0.024 0.000 0.898 83 Q HN 0.395 nan 8.270 nan 0.000 0.426 84 F N -0.138 119.639 119.950 -0.289 0.000 2.171 84 F HA -0.176 4.349 4.527 -0.004 0.000 0.300 84 F C 1.009 176.432 175.800 -0.629 0.000 1.090 84 F CA 1.156 58.867 58.000 -0.483 0.000 1.293 84 F CB 0.155 38.768 39.000 -0.645 0.000 1.013 84 F HN -0.043 nan 8.300 nan 0.000 0.486 85 F N 0.821 120.662 119.950 -0.181 0.000 2.639 85 F HA 0.226 4.751 4.527 -0.004 0.000 0.300 85 F C 0.496 176.188 175.800 -0.180 0.000 1.109 85 F CA -0.308 57.564 58.000 -0.214 0.000 1.335 85 F CB -1.389 37.449 39.000 -0.270 0.000 1.014 85 F HN -0.073 nan 8.300 nan 0.000 0.537 86 N N 0.664 119.314 118.700 -0.083 0.000 2.725 86 N HA -0.232 4.506 4.740 -0.003 0.000 0.251 86 N C -0.629 174.860 175.510 -0.035 0.000 1.031 86 N CA 0.121 53.123 53.050 -0.080 0.000 0.720 86 N CB -1.419 37.011 38.487 -0.094 0.000 0.930 86 N HN 0.281 nan 8.380 nan 0.000 0.543 87 L N 0.132 121.352 121.223 -0.006 0.000 2.480 87 L HA 0.135 4.474 4.340 -0.003 0.000 0.243 87 L C 0.896 177.766 176.870 -0.001 0.000 1.315 87 L CA -0.253 54.606 54.840 0.031 0.000 1.231 87 L CB 0.138 42.239 42.059 0.071 0.000 1.444 87 L HN 0.225 nan 8.230 nan 0.000 0.409 88 D N 0.791 121.136 120.400 -0.091 0.000 2.194 88 D HA -0.123 4.515 4.640 -0.003 0.000 0.204 88 D C 1.856 178.040 176.300 -0.194 0.000 0.964 88 D CA 1.366 55.251 54.000 -0.192 0.000 0.846 88 D CB 0.186 40.791 40.800 -0.324 0.000 0.962 88 D HN 0.349 nan 8.370 nan 0.000 0.490 89 F N 1.557 121.527 119.950 0.033 0.000 2.186 89 F HA -0.095 4.429 4.527 -0.004 0.000 0.299 89 F C 2.656 178.491 175.800 0.058 0.000 1.090 89 F CA 0.860 58.884 58.000 0.040 0.000 1.307 89 F CB -0.997 38.022 39.000 0.032 0.000 1.019 89 F HN -0.124 nan 8.300 nan 0.000 0.489 90 T N 0.658 115.345 114.554 0.221 0.000 2.746 90 T HA -0.167 4.181 4.350 -0.003 0.000 0.267 90 T C 2.245 177.050 174.700 0.174 0.000 1.039 90 T CA 1.209 63.413 62.100 0.174 0.000 1.142 90 T CB -0.584 68.365 68.868 0.134 0.000 0.866 90 T HN 0.160 nan 8.240 nan 0.000 0.444 91 L N 0.741 122.034 121.223 0.116 0.000 2.083 91 L HA -0.099 4.239 4.340 -0.003 0.000 0.209 91 L C 2.966 179.943 176.870 0.178 0.000 1.083 91 L CA 1.108 56.031 54.840 0.138 0.000 0.752 91 L CB -0.592 41.500 42.059 0.054 0.000 0.899 91 L HN 0.250 nan 8.230 nan 0.000 0.433 92 A N -0.767 122.132 122.820 0.131 0.000 1.972 92 A HA -0.120 4.198 4.320 -0.003 0.000 0.219 92 A C 2.223 179.889 177.584 0.137 0.000 1.169 92 A CA 1.733 53.843 52.037 0.122 0.000 0.635 92 A CB -0.484 18.594 19.000 0.129 0.000 0.810 92 A HN 0.246 nan 8.150 nan 0.000 0.446 93 V N -1.955 118.059 119.914 0.166 0.000 2.685 93 V HA -0.055 4.063 4.120 -0.003 0.000 0.244 93 V C 2.101 178.289 176.094 0.157 0.000 1.054 93 V CA 1.190 63.575 62.300 0.141 0.000 1.076 93 V CB -0.826 31.077 31.823 0.133 0.000 0.725 93 V HN 0.600 nan 8.190 nan 0.000 0.467 94 F N 1.438 121.423 119.950 0.058 0.000 2.095 94 F HA -0.266 4.262 4.527 0.002 0.000 0.298 94 F C 2.444 178.272 175.800 0.046 0.000 1.104 94 F CA 2.144 60.177 58.000 0.053 0.000 1.232 94 F CB -0.195 38.845 39.000 0.066 0.000 0.987 94 F HN 0.143 nan 8.300 nan 0.000 0.475 95 Q N 0.486 120.374 119.800 0.148 0.000 2.002 95 Q HA -0.193 4.146 4.340 -0.003 0.000 0.204 95 Q C -0.416 175.549 176.000 -0.058 0.000 0.988 95 Q CA 2.461 58.285 55.803 0.035 0.000 0.843 95 Q CB -1.649 27.159 28.738 0.116 0.000 0.908 95 Q HN 0.359 nan 8.270 nan 0.000 0.420 96 P HA -0.163 nan 4.420 nan 0.000 0.219 96 P C 0.661 177.923 177.300 -0.064 0.000 1.150 96 P CA 1.304 64.386 63.100 -0.029 0.000 0.814 96 P CB 0.043 31.744 31.700 0.003 0.000 0.787 97 E N 0.080 120.230 120.200 -0.084 0.000 2.208 97 E HA -0.094 4.254 4.350 -0.003 0.000 0.193 97 E C 1.451 177.957 176.600 -0.156 0.000 0.988 97 E CA 1.549 57.894 56.400 -0.092 0.000 0.828 97 E CB -0.078 29.587 29.700 -0.058 0.000 0.763 97 E HN 0.274 nan 8.360 nan 0.000 0.478 98 T N -3.127 111.261 114.554 -0.277 0.000 3.086 98 T HA 0.115 4.463 4.350 -0.003 0.000 0.250 98 T C 0.776 175.369 174.700 -0.178 0.000 1.074 98 T CA 0.391 62.309 62.100 -0.304 0.000 0.988 98 T CB 0.223 68.717 68.868 -0.622 0.000 0.988 98 T HN 0.023 nan 8.240 nan 0.000 0.530 99 S N 1.344 116.965 115.700 -0.131 0.000 3.587 99 S HA -0.177 4.291 4.470 -0.003 0.000 0.337 99 S C 0.616 175.181 174.600 -0.059 0.000 1.119 99 S CA 0.929 59.086 58.200 -0.071 0.000 0.976 99 S CB -2.691 60.482 63.200 -0.045 0.000 0.922 99 S HN 1.162 nan 8.310 nan 0.000 0.503 105 E N 1.406 121.639 120.200 0.055 0.000 2.324 105 E HA 0.288 4.636 4.350 -0.003 0.000 0.271 105 E C 0.122 176.747 176.600 0.042 0.000 1.028 105 E CA 0.073 56.497 56.400 0.040 0.000 0.890 105 E CB 1.365 31.084 29.700 0.032 0.000 1.004 105 E HN 0.690 nan 8.360 nan 0.000 0.431 106 G N 2.035 110.855 108.800 0.033 0.000 2.651 106 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.260 106 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.260 106 G C 0.930 175.846 174.900 0.028 0.000 1.216 106 G CA -0.300 44.818 45.100 0.030 0.000 0.913 106 G HN 0.578 nan 8.290 nan 0.000 0.535 107 R N -0.550 119.966 120.500 0.027 0.000 2.083 107 R HA -0.126 4.212 4.340 -0.003 0.000 0.237 107 R C 2.277 178.588 176.300 0.020 0.000 1.137 107 R CA 2.077 58.193 56.100 0.026 0.000 0.951 107 R CB -0.337 29.983 30.300 0.033 0.000 0.851 107 R HN 0.796 nan 8.270 nan 0.000 0.434 108 E N 0.140 120.350 120.200 0.016 0.000 2.038 108 E HA -0.235 4.113 4.350 -0.003 0.000 0.195 108 E C 1.549 178.157 176.600 0.012 0.000 1.000 108 E CA 1.997 58.405 56.400 0.013 0.000 0.803 108 E CB -0.108 29.598 29.700 0.010 0.000 0.750 108 E HN 0.523 nan 8.360 nan 0.000 0.448 109 N N 0.018 118.726 118.700 0.014 0.000 2.188 109 N HA -0.158 4.580 4.740 -0.003 0.000 0.184 109 N C 1.833 177.351 175.510 0.015 0.000 1.018 109 N CA 0.695 53.752 53.050 0.013 0.000 0.858 109 N CB -0.070 38.425 38.487 0.014 0.000 0.989 109 N HN 0.099 nan 8.380 nan 0.000 0.426 110 L N 1.221 122.455 121.223 0.018 0.000 2.056 110 L HA 0.003 4.341 4.340 -0.003 0.000 0.207 110 L C 2.165 179.045 176.870 0.017 0.000 1.078 110 L CA 1.310 56.162 54.840 0.020 0.000 0.749 110 L CB -0.780 41.295 42.059 0.027 0.000 0.901 110 L HN 0.101 nan 8.230 nan 0.000 0.433 111 A N -0.413 122.416 122.820 0.015 0.000 1.902 111 A HA -0.260 4.059 4.320 -0.003 0.000 0.217 111 A C 2.545 180.136 177.584 0.011 0.000 1.181 111 A CA 1.838 53.882 52.037 0.012 0.000 0.623 111 A CB -0.684 18.321 19.000 0.009 0.000 0.818 111 A HN 0.498 nan 8.150 nan 0.000 0.443 112 R N -0.366 120.140 120.500 0.011 0.000 2.083 112 R HA -0.186 4.152 4.340 -0.003 0.000 0.237 112 R C 1.321 177.626 176.300 0.010 0.000 1.137 112 R CA 1.944 58.049 56.100 0.009 0.000 0.951 112 R CB -0.409 29.896 30.300 0.008 0.000 0.851 112 R HN 0.432 nan 8.270 nan 0.000 0.434 113 D N 0.424 120.831 120.400 0.011 0.000 2.218 113 D HA -0.126 4.512 4.640 -0.003 0.000 0.204 113 D C 1.567 177.875 176.300 0.013 0.000 0.976 113 D CA 1.031 55.037 54.000 0.010 0.000 0.853 113 D CB 0.059 40.864 40.800 0.010 0.000 0.939 113 D HN 0.324 nan 8.370 nan 0.000 0.481 114 L N -0.772 120.461 121.223 0.016 0.000 2.607 114 L HA 0.236 4.574 4.340 -0.003 0.000 0.228 114 L C 1.212 178.094 176.870 0.020 0.000 1.123 114 L CA 0.077 54.930 54.840 0.021 0.000 0.890 114 L CB 0.158 42.232 42.059 0.025 0.000 1.103 114 L HN 0.030 nan 8.230 nan 0.000 0.468 115 G N 1.480 110.289 108.800 0.015 0.000 2.221 115 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.265 115 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.265 115 G C 0.066 174.974 174.900 0.013 0.000 1.041 115 G CA 0.010 45.118 45.100 0.012 0.000 0.807 115 G HN 0.336 nan 8.290 nan 0.000 0.502 116 I N 0.575 121.152 120.570 0.012 0.000 2.321 116 I HA 0.396 4.564 4.170 -0.003 0.000 0.291 116 I C 0.635 176.757 176.117 0.008 0.000 0.998 116 I CA -0.901 60.405 61.300 0.011 0.000 1.227 116 I CB 1.184 39.190 38.000 0.010 0.000 1.368 116 I HN -0.005 nan 8.210 nan 0.000 0.466 117 I N 6.468 127.042 120.570 0.007 0.000 2.312 117 I HA 0.136 4.305 4.170 -0.003 0.000 0.291 117 I C 0.535 176.655 176.117 0.005 0.000 1.031 117 I CA -0.421 60.883 61.300 0.006 0.000 1.293 117 I CB 0.361 38.365 38.000 0.005 0.000 1.403 117 I HN 0.470 nan 8.210 nan 0.000 0.484 118 E N 5.916 126.119 120.200 0.006 0.000 2.324 118 E HA 0.471 4.819 4.350 -0.003 0.000 0.271 118 E C -0.270 176.335 176.600 0.007 0.000 1.028 118 E CA 0.004 56.408 56.400 0.006 0.000 0.890 118 E CB 1.455 31.160 29.700 0.008 0.000 1.004 118 E HN 0.751 nan 8.360 nan 0.000 0.431 119 A N 3.030 125.855 122.820 0.008 0.000 2.529 119 A HA 0.315 4.633 4.320 -0.003 0.000 0.296 119 A C 0.485 178.075 177.584 0.011 0.000 1.205 119 A CA -0.581 51.461 52.037 0.008 0.000 0.671 119 A CB 0.565 19.569 19.000 0.007 0.000 1.301 119 A HN 0.437 nan 8.150 nan 0.000 0.450 120 E N 0.083 120.289 120.200 0.011 0.000 2.130 120 E HA -0.117 4.231 4.350 -0.003 0.000 0.196 120 E C 1.721 178.331 176.600 0.016 0.000 0.998 120 E CA 2.189 58.597 56.400 0.014 0.000 0.806 120 E CB -0.195 29.512 29.700 0.012 0.000 0.738 120 E HN 0.763 nan 8.360 nan 0.000 0.459 121 G N -0.638 108.169 108.800 0.013 0.000 2.813 121 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.209 121 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.209 121 G C 1.449 176.354 174.900 0.007 0.000 1.150 121 G CA 1.160 46.267 45.100 0.012 0.000 0.785 121 G HN 0.428 nan 8.290 nan 0.000 0.535 122 T N -2.247 112.309 114.554 0.003 0.000 2.978 122 T HA 0.017 4.365 4.350 -0.003 0.000 0.248 122 T C 2.336 177.028 174.700 -0.015 0.000 1.018 122 T CA 0.966 63.058 62.100 -0.013 0.000 1.026 122 T CB -0.093 68.767 68.868 -0.012 0.000 1.032 122 T HN 0.314 nan 8.240 nan 0.000 0.485 123 V N 0.290 120.215 119.914 0.018 0.000 2.720 123 V HA 0.267 4.386 4.120 -0.003 0.000 0.256 123 V C 2.357 178.526 176.094 0.125 0.000 1.082 123 V CA 1.603 63.936 62.300 0.056 0.000 1.101 123 V CB -1.480 30.371 31.823 0.047 0.000 0.693 123 V HN 0.526 nan 8.190 nan 0.000 0.479 124 G N -0.190 108.666 108.800 0.093 0.000 2.985 124 G HA2 0.511 4.470 3.960 -0.003 0.000 0.209 124 G HA3 0.511 4.470 3.960 -0.003 0.000 0.209 124 G C 0.483 175.487 174.900 0.174 0.000 1.165 124 G CA 0.486 45.688 45.100 0.171 0.000 0.776 124 G HN 0.991 nan 8.290 nan 0.000 0.541 125 G N -0.366 108.331 108.800 -0.171 0.000 2.680 125 G HA2 0.675 4.633 3.960 -0.003 0.000 0.290 125 G HA3 0.675 4.633 3.960 -0.003 0.000 0.290 125 G C -3.111 170.977 174.900 -1.354 0.000 1.355 125 G CA -1.312 43.379 45.100 -0.682 0.000 0.903 125 G HN -0.061 nan 8.290 nan 0.000 0.474 126 P HA 0.155 nan 4.420 nan 0.000 0.272 126 P C 1.085 178.185 177.300 -0.334 0.000 1.230 126 P CA -0.418 62.163 63.100 -0.866 0.000 0.788 126 P CB 1.596 33.086 31.700 -0.349 0.000 0.949 127 L N 0.872 121.993 121.223 -0.169 0.000 2.127 127 L HA -0.188 4.150 4.340 -0.003 0.000 0.211 127 L C 2.420 179.273 176.870 -0.028 0.000 1.089 127 L CA 1.008 55.804 54.840 -0.072 0.000 0.757 127 L CB -0.741 41.303 42.059 -0.025 0.000 0.899 127 L HN 0.328 nan 8.230 nan 0.000 0.434 128 L N -0.240 120.986 121.223 0.005 0.000 2.187 128 L HA -0.217 4.121 4.340 -0.003 0.000 0.213 128 L C 2.265 179.141 176.870 0.010 0.000 1.100 128 L CA 1.433 56.283 54.840 0.017 0.000 0.765 128 L CB -0.545 41.531 42.059 0.027 0.000 0.904 128 L HN 0.170 nan 8.230 nan 0.000 0.437 129 L N -0.611 120.615 121.223 0.004 0.000 2.083 129 L HA -0.186 4.153 4.340 -0.003 0.000 0.209 129 L C 2.447 179.321 176.870 0.007 0.000 1.083 129 L CA 1.868 56.712 54.840 0.007 0.000 0.752 129 L CB -0.610 41.442 42.059 -0.012 0.000 0.899 129 L HN 0.376 nan 8.230 nan 0.000 0.433 130 E N -0.879 119.317 120.200 -0.006 0.000 2.077 130 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 130 E C 2.041 178.667 176.600 0.043 0.000 0.989 130 E CA 1.668 58.075 56.400 0.012 0.000 0.800 130 E CB -0.303 29.397 29.700 -0.000 0.000 0.746 130 E HN 0.335 nan 8.360 nan 0.000 0.452 131 V N 0.856 120.799 119.914 0.047 0.000 2.255 131 V HA -0.257 3.861 4.120 -0.003 0.000 0.247 131 V C 2.295 178.465 176.094 0.128 0.000 1.051 131 V CA 1.592 63.945 62.300 0.088 0.000 1.018 131 V CB -0.472 31.392 31.823 0.068 0.000 0.641 131 V HN 0.358 nan 8.190 nan 0.000 0.445 132 I N -0.213 120.397 120.570 0.067 0.000 2.315 132 I HA -0.165 4.003 4.170 -0.003 0.000 0.248 132 I C 2.563 178.752 176.117 0.119 0.000 1.117 132 I CA 1.452 62.789 61.300 0.062 0.000 1.404 132 I CB -1.223 36.763 38.000 -0.023 0.000 1.071 132 I HN 0.267 nan 8.210 nan 0.000 0.419 133 R N 0.788 121.339 120.500 0.085 0.000 2.105 133 R HA -0.106 4.232 4.340 -0.003 0.000 0.239 133 R C 2.005 178.364 176.300 0.099 0.000 1.135 133 R CA 1.370 57.517 56.100 0.078 0.000 0.967 133 R CB -0.032 30.298 30.300 0.050 0.000 0.861 133 R HN 0.263 nan 8.270 nan 0.000 0.442 134 R N -1.308 119.262 120.500 0.118 0.000 2.362 134 R HA 0.053 4.391 4.340 -0.003 0.000 0.227 134 R C 0.177 176.554 176.300 0.129 0.000 0.905 134 R CA -0.472 55.686 56.100 0.097 0.000 1.067 134 R CB 0.133 30.472 30.300 0.066 0.000 1.078 134 R HN 0.218 nan 8.270 nan 0.000 0.516 135 W N 0.000 121.300 121.300 -0.000 0.000 2.388 135 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 135 W CA 0.000 57.345 57.345 0.000 0.000 1.226 135 W CB 0.000 29.460 29.460 -0.001 0.000 1.126 135 W HN 0.000 nan 8.180 nan 0.000 0.535