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 2j9w_1_A DATA FIRST_RESID 120 DATA SEQUENCE HHMGNLNRCI ADIVSLFITV MDKLRLEIRA MDEIQPDLRE LMETMNRMSH DATA SEQUENCE LPPDFEGREK VSQWLQKLSS MSASDELDDS QVRQMLFDLE SAYNAFNRFL DATA SEQUENCE H 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 120 H HA 0.000 nan 4.556 nan 0.000 0.296 120 H C 0.000 175.398 175.328 0.117 0.000 0.993 120 H CA 0.000 56.087 56.048 0.065 0.000 1.023 120 H CB 0.000 29.783 29.762 0.035 0.000 1.292 121 H N 4.863 123.536 119.070 -0.662 0.000 3.128 121 H HA 0.471 5.027 4.556 -0.001 0.000 0.336 121 H C -1.835 173.244 175.328 -0.415 0.000 1.026 121 H CA -0.848 54.931 56.048 -0.447 0.000 1.376 121 H CB 0.920 30.573 29.762 -0.182 0.000 1.882 121 H HN 0.626 nan 8.280 nan 0.000 0.479 122 M N 4.494 123.573 119.600 -0.867 0.000 2.300 122 M HA 0.528 5.008 4.480 -0.001 0.000 0.348 122 M C 0.375 176.251 176.300 -0.707 0.000 1.151 122 M CA -0.052 54.885 55.300 -0.604 0.000 1.046 122 M CB 1.392 33.829 32.600 -0.271 0.000 1.647 122 M HN 0.822 nan 8.290 nan 0.000 0.451 123 G N 2.429 110.977 108.800 -0.419 0.000 2.599 123 G HA2 0.100 4.059 3.960 -0.001 0.000 0.264 123 G HA3 0.100 4.059 3.960 -0.001 0.000 0.264 123 G C 0.458 175.304 174.900 -0.089 0.000 1.200 123 G CA -0.393 44.594 45.100 -0.188 0.000 0.896 123 G HN 0.924 nan 8.290 nan 0.000 0.536 124 N N -0.533 118.161 118.700 -0.009 0.000 2.069 124 N HA -0.170 4.569 4.740 -0.001 0.000 0.191 124 N C 2.190 177.717 175.510 0.029 0.000 1.031 124 N CA 1.646 54.708 53.050 0.019 0.000 0.852 124 N CB -0.236 38.283 38.487 0.053 0.000 1.018 124 N HN 0.371 nan 8.380 nan 0.000 0.423 125 L N 0.898 122.142 121.223 0.035 0.000 2.012 125 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 125 L C 1.621 178.496 176.870 0.009 0.000 1.073 125 L CA 1.820 56.672 54.840 0.019 0.000 0.748 125 L CB -1.100 40.906 42.059 -0.089 0.000 0.891 125 L HN 0.250 nan 8.230 nan 0.000 0.431 126 N N -0.143 118.547 118.700 -0.017 0.000 2.188 126 N HA -0.134 4.605 4.740 -0.001 0.000 0.184 126 N C 1.932 177.451 175.510 0.016 0.000 1.018 126 N CA 1.252 54.299 53.050 -0.005 0.000 0.858 126 N CB -0.222 38.248 38.487 -0.028 0.000 0.989 126 N HN 0.441 nan 8.380 nan 0.000 0.426 127 R N 0.156 120.656 120.500 -0.000 0.000 2.081 127 R HA -0.005 4.334 4.340 -0.001 0.000 0.235 127 R C 2.372 178.690 176.300 0.029 0.000 1.131 127 R CA 1.173 57.277 56.100 0.007 0.000 0.960 127 R CB -0.473 29.821 30.300 -0.010 0.000 0.856 127 R HN 0.245 nan 8.270 nan 0.000 0.436 128 C N 0.591 119.916 119.300 0.041 0.000 2.432 128 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 128 C C 2.586 177.633 174.990 0.096 0.000 1.249 128 C CA 0.495 59.547 59.018 0.055 0.000 1.725 128 C CB -0.764 27.020 27.740 0.074 0.000 2.028 128 C HN 0.436 nan 8.230 nan 0.000 0.477 129 I N 1.426 122.091 120.570 0.158 0.000 2.163 129 I HA -0.247 3.923 4.170 -0.001 0.000 0.243 129 I C 2.778 179.016 176.117 0.203 0.000 1.085 129 I CA 1.773 63.239 61.300 0.276 0.000 1.347 129 I CB -0.637 37.499 38.000 0.227 0.000 1.044 129 I HN 0.300 nan 8.210 nan 0.000 0.408 130 A N 0.466 123.360 122.820 0.123 0.000 1.902 130 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 130 A C 1.930 179.559 177.584 0.075 0.000 1.181 130 A CA 2.100 54.198 52.037 0.100 0.000 0.623 130 A CB -0.568 18.472 19.000 0.066 0.000 0.818 130 A HN 0.352 nan 8.150 nan 0.000 0.443 131 D N -0.104 120.320 120.400 0.040 0.000 2.144 131 D HA -0.074 4.565 4.640 -0.001 0.000 0.200 131 D C 1.825 178.104 176.300 -0.036 0.000 0.978 131 D CA 0.976 54.976 54.000 0.000 0.000 0.833 131 D CB -0.313 40.476 40.800 -0.018 0.000 0.961 131 D HN 0.516 nan 8.370 nan 0.000 0.470 132 I N 0.311 120.842 120.570 -0.065 0.000 2.252 132 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 132 I C 2.358 178.479 176.117 0.006 0.000 1.102 132 I CA 0.549 61.730 61.300 -0.199 0.000 1.385 132 I CB -0.066 37.646 38.000 -0.479 0.000 1.064 132 I HN -0.117 nan 8.210 nan 0.000 0.414 133 V N 0.869 120.883 119.914 0.166 0.000 2.287 133 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 133 V C 2.649 178.880 176.094 0.227 0.000 1.053 133 V CA 2.352 64.869 62.300 0.362 0.000 1.027 133 V CB -0.905 31.137 31.823 0.364 0.000 0.646 133 V HN 0.618 nan 8.190 nan 0.000 0.447 134 S N -0.128 115.641 115.700 0.116 0.000 2.402 134 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 134 S C 1.960 176.570 174.600 0.017 0.000 1.021 134 S CA 1.465 59.700 58.200 0.058 0.000 0.974 134 S CB -0.595 62.627 63.200 0.036 0.000 0.800 134 S HN 0.496 nan 8.310 nan 0.000 0.484 135 L N -0.546 120.663 121.223 -0.024 0.000 2.072 135 L HA 0.110 4.449 4.340 -0.001 0.000 0.205 135 L C 2.475 179.290 176.870 -0.092 0.000 1.079 135 L CA 1.181 55.965 54.840 -0.094 0.000 0.752 135 L CB -0.551 41.400 42.059 -0.179 0.000 0.906 135 L HN 0.230 nan 8.230 nan 0.000 0.436 136 F N 0.238 120.152 119.950 -0.060 0.000 2.065 136 F HA -0.307 4.219 4.527 -0.001 0.000 0.298 136 F C 2.352 178.054 175.800 -0.163 0.000 1.112 136 F CA 1.581 59.531 58.000 -0.082 0.000 1.212 136 F CB -0.208 38.793 39.000 0.001 0.000 0.975 136 F HN -0.043 nan 8.300 nan 0.000 0.476 137 I N -1.059 119.520 120.570 0.015 0.000 2.353 137 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 137 I C 2.225 178.308 176.117 -0.056 0.000 1.119 137 I CA 1.189 62.428 61.300 -0.101 0.000 1.417 137 I CB -0.788 37.138 38.000 -0.123 0.000 1.078 137 I HN 0.097 nan 8.210 nan 0.000 0.421 138 T N 0.805 115.338 114.554 -0.035 0.000 2.652 138 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 138 T C 2.038 176.709 174.700 -0.049 0.000 1.039 138 T CA 1.582 63.658 62.100 -0.040 0.000 1.153 138 T CB -0.303 68.541 68.868 -0.039 0.000 0.863 138 T HN 0.108 nan 8.240 nan 0.000 0.428 139 V N 1.427 121.308 119.914 -0.054 0.000 2.307 139 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 139 V C 2.499 178.552 176.094 -0.068 0.000 1.045 139 V CA 1.668 63.928 62.300 -0.067 0.000 1.024 139 V CB -0.626 31.148 31.823 -0.081 0.000 0.651 139 V HN 0.487 nan 8.190 nan 0.000 0.449 140 M N -0.322 119.244 119.600 -0.056 0.000 2.108 140 M HA -0.204 4.275 4.480 -0.001 0.000 0.261 140 M C 1.972 178.234 176.300 -0.063 0.000 1.066 140 M CA 1.873 57.133 55.300 -0.067 0.000 1.107 140 M CB -0.645 31.910 32.600 -0.076 0.000 1.356 140 M HN 0.309 nan 8.290 nan 0.000 0.406 141 D N 0.431 120.796 120.400 -0.058 0.000 2.144 141 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 141 D C 1.925 178.199 176.300 -0.044 0.000 0.978 141 D CA 1.137 55.108 54.000 -0.048 0.000 0.833 141 D CB -0.126 40.649 40.800 -0.042 0.000 0.961 141 D HN 0.327 nan 8.370 nan 0.000 0.470 142 K N 0.151 120.522 120.400 -0.048 0.000 2.057 142 K HA -0.039 4.280 4.320 -0.001 0.000 0.207 142 K C 2.287 178.857 176.600 -0.050 0.000 1.049 142 K CA 0.565 56.825 56.287 -0.045 0.000 0.931 142 K CB -0.135 32.336 32.500 -0.047 0.000 0.714 142 K HN 0.147 nan 8.250 nan 0.000 0.440 143 L N 0.568 121.752 121.223 -0.064 0.000 2.079 143 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 143 L C 2.395 179.234 176.870 -0.050 0.000 1.081 143 L CA 1.300 56.098 54.840 -0.070 0.000 0.752 143 L CB -0.350 41.649 42.059 -0.100 0.000 0.896 143 L HN 0.143 nan 8.230 nan 0.000 0.433 144 R N -0.169 120.305 120.500 -0.044 0.000 2.189 144 R HA -0.036 4.303 4.340 -0.001 0.000 0.223 144 R C 1.733 178.017 176.300 -0.027 0.000 1.092 144 R CA 0.736 56.817 56.100 -0.032 0.000 0.989 144 R CB -0.094 30.187 30.300 -0.031 0.000 0.876 144 R HN 0.340 nan 8.270 nan 0.000 0.457 145 L N 0.680 121.886 121.223 -0.028 0.000 2.629 145 L HA 0.087 4.426 4.340 -0.001 0.000 0.230 145 L C 0.007 176.865 176.870 -0.021 0.000 1.151 145 L CA 0.241 55.068 54.840 -0.023 0.000 0.924 145 L CB -0.060 41.985 42.059 -0.023 0.000 1.137 145 L HN 0.219 nan 8.230 nan 0.000 0.457 146 E N -0.138 120.048 120.200 -0.023 0.000 3.070 146 E HA -0.232 4.118 4.350 -0.001 0.000 0.285 146 E C 0.121 176.709 176.600 -0.021 0.000 0.972 146 E CA 0.274 56.662 56.400 -0.020 0.000 0.915 146 E CB -1.337 28.354 29.700 -0.014 0.000 1.466 146 E HN 0.476 nan 8.360 nan 0.000 0.432 147 I N 0.974 121.528 120.570 -0.026 0.000 2.471 147 I HA 0.038 4.208 4.170 -0.001 0.000 0.286 147 I C 1.614 177.713 176.117 -0.029 0.000 1.079 147 I CA 0.256 61.541 61.300 -0.026 0.000 1.398 147 I CB 0.497 38.480 38.000 -0.029 0.000 1.403 147 I HN 0.051 nan 8.210 nan 0.000 0.530 148 R N 4.126 124.614 120.500 -0.020 0.000 2.576 148 R HA 0.311 4.650 4.340 -0.001 0.000 0.237 148 R C 0.292 176.588 176.300 -0.006 0.000 0.917 148 R CA -0.123 55.968 56.100 -0.016 0.000 1.002 148 R CB 0.237 30.533 30.300 -0.007 0.000 1.428 148 R HN 0.634 nan 8.270 nan 0.000 0.603 149 A N 2.293 125.110 122.820 -0.004 0.000 2.425 149 A HA 0.164 4.483 4.320 -0.001 0.000 0.249 149 A C 1.449 179.036 177.584 0.005 0.000 1.084 149 A CA -0.224 51.815 52.037 0.003 0.000 0.781 149 A CB 0.405 19.405 19.000 0.001 0.000 1.019 149 A HN 0.110 nan 8.150 nan 0.000 0.490 150 M N 1.308 120.917 119.600 0.016 0.000 2.108 150 M HA -0.164 4.316 4.480 -0.001 0.000 0.261 150 M C 1.282 177.589 176.300 0.012 0.000 1.066 150 M CA 2.670 57.983 55.300 0.022 0.000 1.107 150 M CB -0.934 31.685 32.600 0.032 0.000 1.356 150 M HN 0.928 nan 8.290 nan 0.000 0.406 151 D N -1.041 119.363 120.400 0.007 0.000 2.371 151 D HA -0.135 4.504 4.640 -0.001 0.000 0.221 151 D C 1.174 177.472 176.300 -0.004 0.000 0.986 151 D CA 0.872 54.873 54.000 0.003 0.000 0.899 151 D CB -0.607 40.194 40.800 0.002 0.000 0.902 151 D HN 0.563 nan 8.370 nan 0.000 0.530 152 E N -0.629 119.567 120.200 -0.007 0.000 2.415 152 E HA 0.109 4.458 4.350 -0.001 0.000 0.197 152 E C 1.450 178.036 176.600 -0.022 0.000 1.007 152 E CA -0.063 56.329 56.400 -0.014 0.000 0.890 152 E CB 0.608 30.300 29.700 -0.014 0.000 0.891 152 E HN 0.240 nan 8.360 nan 0.000 0.496 153 I N 0.511 121.068 120.570 -0.022 0.000 3.300 153 I HA -0.086 4.083 4.170 -0.001 0.000 0.279 153 I C 2.328 178.428 176.117 -0.028 0.000 1.172 153 I CA 0.546 61.825 61.300 -0.036 0.000 1.431 153 I CB -0.684 37.288 38.000 -0.047 0.000 1.240 153 I HN 0.084 nan 8.210 nan 0.000 0.453 154 Q N 1.839 121.634 119.800 -0.008 0.000 2.096 154 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 154 Q C -0.665 175.328 176.000 -0.011 0.000 0.982 154 Q CA 2.159 57.963 55.803 0.003 0.000 0.850 154 Q CB -1.097 27.652 28.738 0.020 0.000 0.901 154 Q HN 0.261 nan 8.270 nan 0.000 0.422 155 P HA -0.102 nan 4.420 nan 0.000 0.216 155 P C 0.709 177.988 177.300 -0.035 0.000 1.153 155 P CA 1.430 64.517 63.100 -0.021 0.000 0.848 155 P CB -0.164 31.525 31.700 -0.018 0.000 0.787 156 D N -0.974 119.400 120.400 -0.043 0.000 2.144 156 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 156 D C 1.877 178.126 176.300 -0.084 0.000 0.984 156 D CA 0.842 54.804 54.000 -0.063 0.000 0.834 156 D CB -0.711 40.050 40.800 -0.066 0.000 0.955 156 D HN 0.050 nan 8.370 nan 0.000 0.465 157 L N 0.752 121.933 121.223 -0.071 0.000 2.093 157 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 157 L C 2.289 179.119 176.870 -0.066 0.000 1.085 157 L CA 1.393 56.187 54.840 -0.076 0.000 0.755 157 L CB -0.263 41.777 42.059 -0.031 0.000 0.904 157 L HN -0.175 nan 8.230 nan 0.000 0.435 158 R N -0.306 120.169 120.500 -0.041 0.000 2.081 158 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 158 R C 2.098 178.367 176.300 -0.053 0.000 1.131 158 R CA 1.374 57.453 56.100 -0.034 0.000 0.960 158 R CB -0.358 29.930 30.300 -0.019 0.000 0.856 158 R HN 0.319 nan 8.270 nan 0.000 0.436 159 E N 0.393 120.556 120.200 -0.063 0.000 2.077 159 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 159 E C 1.872 178.408 176.600 -0.106 0.000 0.989 159 E CA 1.110 57.468 56.400 -0.070 0.000 0.800 159 E CB -0.459 29.202 29.700 -0.066 0.000 0.746 159 E HN 0.277 nan 8.360 nan 0.000 0.452 160 L N 0.475 121.605 121.223 -0.154 0.000 2.017 160 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 160 L C 2.399 179.149 176.870 -0.200 0.000 1.073 160 L CA 1.711 56.401 54.840 -0.250 0.000 0.745 160 L CB -0.603 41.229 42.059 -0.379 0.000 0.894 160 L HN 0.096 nan 8.230 nan 0.000 0.432 161 M N -0.505 119.017 119.600 -0.130 0.000 2.067 161 M HA -0.175 4.304 4.480 -0.001 0.000 0.260 161 M C 2.028 178.299 176.300 -0.049 0.000 1.069 161 M CA 1.767 57.025 55.300 -0.070 0.000 1.117 161 M CB -0.454 32.126 32.600 -0.034 0.000 1.334 161 M HN 0.254 nan 8.290 nan 0.000 0.407 162 E N -0.614 119.558 120.200 -0.048 0.000 2.110 162 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 162 E C 2.050 178.629 176.600 -0.034 0.000 0.988 162 E CA 1.887 58.268 56.400 -0.031 0.000 0.804 162 E CB -0.837 28.847 29.700 -0.026 0.000 0.745 162 E HN 0.583 nan 8.360 nan 0.000 0.458 163 T N 1.425 115.945 114.554 -0.058 0.000 2.746 163 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 163 T C 2.030 176.704 174.700 -0.043 0.000 1.039 163 T CA 1.139 63.206 62.100 -0.054 0.000 1.142 163 T CB -0.139 68.679 68.868 -0.083 0.000 0.866 163 T HN 0.127 nan 8.240 nan 0.000 0.444 164 M N 1.261 120.825 119.600 -0.060 0.000 2.159 164 M HA -0.086 4.393 4.480 -0.001 0.000 0.263 164 M C 2.091 178.394 176.300 0.005 0.000 1.063 164 M CA 1.163 56.450 55.300 -0.022 0.000 1.110 164 M CB -0.473 32.136 32.600 0.015 0.000 1.374 164 M HN 0.130 nan 8.290 nan 0.000 0.411 165 N N 0.362 119.064 118.700 0.003 0.000 2.244 165 N HA -0.090 4.649 4.740 -0.001 0.000 0.183 165 N C 1.473 176.988 175.510 0.009 0.000 1.016 165 N CA 1.064 54.120 53.050 0.009 0.000 0.866 165 N CB -0.276 38.214 38.487 0.005 0.000 0.980 165 N HN 0.376 nan 8.380 nan 0.000 0.430 166 R N -0.225 120.280 120.500 0.008 0.000 2.276 166 R HA 0.144 4.484 4.340 -0.001 0.000 0.203 166 R C 0.577 176.901 176.300 0.039 0.000 1.017 166 R CA 0.038 56.149 56.100 0.018 0.000 1.010 166 R CB 0.029 30.337 30.300 0.014 0.000 0.900 166 R HN 0.185 nan 8.270 nan 0.000 0.469 167 M N 1.943 121.570 119.600 0.045 0.000 2.435 167 M HA 0.024 4.504 4.480 -0.001 0.000 0.344 167 M C 0.770 177.115 176.300 0.075 0.000 1.329 167 M CA -0.041 55.313 55.300 0.091 0.000 1.320 167 M CB 0.845 33.502 32.600 0.094 0.000 1.309 167 M HN 0.015 nan 8.290 nan 0.000 0.451 168 S N 1.428 117.170 115.700 0.071 0.000 2.442 168 S HA -0.170 4.299 4.470 -0.001 0.000 0.236 168 S C 1.132 175.694 174.600 -0.063 0.000 1.007 168 S CA 1.205 59.388 58.200 -0.028 0.000 0.965 168 S CB -0.624 62.520 63.200 -0.094 0.000 0.773 168 S HN 0.831 nan 8.310 nan 0.000 0.504 169 H N 0.951 120.042 119.070 0.035 0.000 2.524 169 H HA 0.344 4.899 4.556 -0.002 0.000 0.282 169 H C 0.464 175.825 175.328 0.056 0.000 1.016 169 H CA 0.199 56.304 56.048 0.096 0.000 1.270 169 H CB -0.291 29.574 29.762 0.171 0.000 1.394 169 H HN 0.330 nan 8.280 nan 0.000 0.568 170 L N 3.059 124.232 121.223 -0.082 0.000 2.416 170 L HA 0.141 4.480 4.340 -0.001 0.000 0.272 170 L C -1.739 175.024 176.870 -0.178 0.000 1.161 170 L CA -2.088 52.471 54.840 -0.469 0.000 0.845 170 L CB 0.408 42.168 42.059 -0.499 0.000 1.119 170 L HN 0.055 nan 8.230 nan 0.000 0.464 171 P HA 0.059 nan 4.420 nan 0.000 0.269 171 P C -2.112 175.227 177.300 0.066 0.000 1.209 171 P CA -1.270 61.853 63.100 0.038 0.000 0.776 171 P CB -0.025 31.744 31.700 0.116 0.000 0.876 172 P HA -0.154 nan 4.420 nan 0.000 0.220 172 P C 0.516 177.863 177.300 0.079 0.000 1.148 172 P CA 1.556 64.691 63.100 0.058 0.000 0.803 172 P CB -0.044 31.680 31.700 0.040 0.000 0.782 173 D N -1.286 119.169 120.400 0.091 0.000 2.388 173 D HA -0.028 4.611 4.640 -0.001 0.000 0.221 173 D C 0.230 176.593 176.300 0.104 0.000 1.133 173 D CA -1.198 52.849 54.000 0.078 0.000 0.831 173 D CB -1.551 39.280 40.800 0.052 0.000 0.962 173 D HN 0.122 nan 8.370 nan 0.000 0.502 174 F N 1.939 121.886 119.950 -0.006 0.000 2.580 174 F HA -0.103 4.424 4.527 -0.000 0.000 0.398 174 F C 1.682 177.494 175.800 0.019 0.000 1.023 174 F CA 0.100 58.094 58.000 -0.010 0.000 1.188 174 F CB 0.718 39.681 39.000 -0.061 0.000 1.005 174 F HN -0.039 nan 8.300 nan 0.000 0.546 175 E N 4.229 124.087 120.200 -0.570 0.000 2.108 175 E HA -0.252 4.097 4.350 -0.001 0.000 0.203 175 E C 2.127 178.324 176.600 -0.672 0.000 1.022 175 E CA 1.680 57.763 56.400 -0.527 0.000 0.823 175 E CB -0.365 29.105 29.700 -0.383 0.000 0.744 175 E HN 1.004 nan 8.360 nan 0.000 0.456 176 G N 0.493 108.455 108.800 -1.397 0.000 2.408 176 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.217 176 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.217 176 G C 1.641 176.462 174.900 -0.133 0.000 1.150 176 G CA 0.708 45.446 45.100 -0.604 0.000 0.776 176 G HN 0.195 nan 8.290 nan 0.000 0.542 177 R N 0.297 120.739 120.500 -0.097 0.000 2.092 177 R HA -0.035 4.304 4.340 -0.001 0.000 0.231 177 R C 2.389 178.701 176.300 0.020 0.000 1.119 177 R CA 1.402 57.563 56.100 0.101 0.000 0.970 177 R CB -0.236 30.201 30.300 0.228 0.000 0.864 177 R HN 0.389 nan 8.270 nan 0.000 0.440 178 E N 1.043 121.212 120.200 -0.051 0.000 2.110 178 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 178 E C 1.358 177.952 176.600 -0.010 0.000 0.988 178 E CA 1.342 57.722 56.400 -0.033 0.000 0.804 178 E CB 0.122 29.785 29.700 -0.060 0.000 0.745 178 E HN 0.332 nan 8.360 nan 0.000 0.458 179 K N 0.115 120.513 120.400 -0.003 0.000 2.057 179 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 179 K C 2.295 179.008 176.600 0.189 0.000 1.050 179 K CA 1.194 57.528 56.287 0.079 0.000 0.935 179 K CB 0.012 32.554 32.500 0.070 0.000 0.715 179 K HN 0.017 nan 8.250 nan 0.000 0.439 180 V N 0.916 120.924 119.914 0.156 0.000 2.307 180 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 180 V C 2.437 178.609 176.094 0.130 0.000 1.045 180 V CA 1.957 64.350 62.300 0.156 0.000 1.024 180 V CB -0.347 31.512 31.823 0.060 0.000 0.651 180 V HN 0.366 nan 8.190 nan 0.000 0.449 181 S N -0.939 114.803 115.700 0.071 0.000 2.370 181 S HA -0.267 4.203 4.470 -0.001 0.000 0.226 181 S C 2.081 176.695 174.600 0.024 0.000 1.033 181 S CA 1.636 59.860 58.200 0.040 0.000 1.011 181 S CB -0.239 62.972 63.200 0.019 0.000 0.852 181 S HN 0.586 nan 8.310 nan 0.000 0.457 182 Q N -0.299 119.499 119.800 -0.004 0.000 2.084 182 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 182 Q C 1.858 177.757 176.000 -0.168 0.000 0.978 182 Q CA 1.437 57.175 55.803 -0.108 0.000 0.844 182 Q CB -0.611 28.023 28.738 -0.173 0.000 0.898 182 Q HN 0.763 nan 8.270 nan 0.000 0.426 183 W N 0.915 122.214 121.300 -0.002 0.000 2.363 183 W HA -0.106 4.553 4.660 -0.001 0.000 0.296 183 W C 2.166 178.682 176.519 -0.005 0.000 1.212 183 W CA 0.515 57.861 57.345 0.000 0.000 1.260 183 W CB -0.340 29.123 29.460 0.005 0.000 1.131 183 W HN 0.097 nan 8.180 nan 0.000 0.530 184 L N -0.164 121.171 121.223 0.186 0.000 2.083 184 L HA -0.278 4.062 4.340 -0.001 0.000 0.209 184 L C 2.491 179.395 176.870 0.057 0.000 1.083 184 L CA 1.374 56.278 54.840 0.106 0.000 0.752 184 L CB -0.801 41.295 42.059 0.061 0.000 0.899 184 L HN 0.093 nan 8.230 nan 0.000 0.433 185 Q N -0.320 119.490 119.800 0.017 0.000 2.079 185 Q HA -0.262 4.077 4.340 -0.001 0.000 0.200 185 Q C 2.169 178.153 176.000 -0.027 0.000 0.974 185 Q CA 1.586 57.379 55.803 -0.016 0.000 0.840 185 Q CB -0.045 28.667 28.738 -0.044 0.000 0.898 185 Q HN 0.225 nan 8.270 nan 0.000 0.430 186 K N 1.252 121.616 120.400 -0.060 0.000 2.026 186 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 186 K C 1.743 178.363 176.600 0.032 0.000 1.048 186 K CA 1.190 57.434 56.287 -0.072 0.000 0.929 186 K CB -0.306 32.050 32.500 -0.240 0.000 0.713 186 K HN 0.127 nan 8.250 nan 0.000 0.439 187 L N 1.170 122.457 121.223 0.107 0.000 2.265 187 L HA -0.127 4.212 4.340 -0.001 0.000 0.215 187 L C 2.273 179.179 176.870 0.059 0.000 1.117 187 L CA 1.321 56.229 54.840 0.113 0.000 0.782 187 L CB -0.580 41.562 42.059 0.138 0.000 0.914 187 L HN 0.378 nan 8.230 nan 0.000 0.441 188 S N -1.172 114.551 115.700 0.038 0.000 2.474 188 S HA -0.132 4.337 4.470 -0.001 0.000 0.235 188 S C 1.987 176.596 174.600 0.015 0.000 0.997 188 S CA 0.948 59.161 58.200 0.022 0.000 0.949 188 S CB -0.349 62.858 63.200 0.012 0.000 0.766 188 S HN 0.521 nan 8.310 nan 0.000 0.517 189 S N 0.290 115.998 115.700 0.013 0.000 2.558 189 S HA 0.345 4.814 4.470 -0.001 0.000 0.217 189 S C 0.562 175.170 174.600 0.015 0.000 0.975 189 S CA -0.469 57.736 58.200 0.007 0.000 0.912 189 S CB -0.535 62.663 63.200 -0.003 0.000 0.776 189 S HN 0.503 nan 8.310 nan 0.000 0.526 190 M N 1.955 121.570 119.600 0.025 0.000 2.409 190 M HA 0.394 4.874 4.480 -0.001 0.000 0.329 190 M C 0.041 176.354 176.300 0.022 0.000 1.180 190 M CA -0.438 54.879 55.300 0.028 0.000 1.053 190 M CB 1.625 34.250 32.600 0.043 0.000 1.586 190 M HN -0.026 nan 8.290 nan 0.000 0.461 191 S N 1.029 116.740 115.700 0.019 0.000 2.593 191 S HA 0.206 4.675 4.470 -0.001 0.000 0.269 191 S C 1.145 175.755 174.600 0.016 0.000 1.334 191 S CA -0.159 58.050 58.200 0.015 0.000 1.015 191 S CB 1.264 64.471 63.200 0.012 0.000 0.912 191 S HN 0.795 nan 8.310 nan 0.000 0.541 192 A N 2.099 124.926 122.820 0.013 0.000 1.948 192 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 192 A C 2.191 179.781 177.584 0.011 0.000 1.177 192 A CA 2.126 54.170 52.037 0.011 0.000 0.636 192 A CB -0.978 18.027 19.000 0.007 0.000 0.815 192 A HN 0.884 nan 8.150 nan 0.000 0.449 193 S N -0.610 115.096 115.700 0.010 0.000 2.558 193 S HA 0.051 4.521 4.470 -0.001 0.000 0.217 193 S C 0.061 174.669 174.600 0.012 0.000 0.975 193 S CA -0.086 58.120 58.200 0.009 0.000 0.912 193 S CB -0.286 62.918 63.200 0.007 0.000 0.776 193 S HN 0.427 nan 8.310 nan 0.000 0.526 194 D N 2.647 123.057 120.400 0.017 0.000 2.399 194 D HA 0.305 4.944 4.640 -0.001 0.000 0.241 194 D C -0.049 176.265 176.300 0.024 0.000 1.133 194 D CA 0.510 54.523 54.000 0.022 0.000 0.890 194 D CB 0.589 41.405 40.800 0.027 0.000 1.201 194 D HN 0.479 nan 8.370 nan 0.000 0.432 195 E N 0.585 120.800 120.200 0.025 0.000 2.212 195 E HA 0.385 4.734 4.350 -0.001 0.000 0.268 195 E C -0.344 176.278 176.600 0.036 0.000 0.902 195 E CA -0.786 55.629 56.400 0.024 0.000 0.779 195 E CB 1.787 31.497 29.700 0.016 0.000 1.172 195 E HN 0.215 nan 8.360 nan 0.000 0.409 196 L N 3.056 124.302 121.223 0.037 0.000 2.416 196 L HA 0.105 4.445 4.340 -0.001 0.000 0.272 196 L C 0.416 177.310 176.870 0.039 0.000 1.161 196 L CA -0.246 54.627 54.840 0.054 0.000 0.845 196 L CB -0.061 42.019 42.059 0.035 0.000 1.119 196 L HN 0.615 nan 8.230 nan 0.000 0.464 197 D N 0.289 120.721 120.400 0.054 0.000 2.451 197 D HA 0.057 4.696 4.640 -0.001 0.000 0.259 197 D C 0.405 176.727 176.300 0.036 0.000 1.201 197 D CA -0.555 53.469 54.000 0.040 0.000 1.028 197 D CB 0.593 41.417 40.800 0.041 0.000 1.095 197 D HN 0.351 nan 8.370 nan 0.000 0.539 198 D N -0.788 119.628 120.400 0.027 0.000 2.149 198 D HA -0.170 4.469 4.640 -0.001 0.000 0.198 198 D C 1.802 178.122 176.300 0.033 0.000 0.990 198 D CA 1.343 55.355 54.000 0.021 0.000 0.839 198 D CB -0.393 40.416 40.800 0.014 0.000 0.948 198 D HN 0.352 nan 8.370 nan 0.000 0.460 199 S N -0.188 115.540 115.700 0.046 0.000 2.368 199 S HA -0.163 4.306 4.470 -0.001 0.000 0.224 199 S C 1.847 176.510 174.600 0.105 0.000 1.029 199 S CA 1.150 59.388 58.200 0.062 0.000 0.988 199 S CB -0.020 63.216 63.200 0.060 0.000 0.838 199 S HN 0.229 nan 8.310 nan 0.000 0.462 200 Q N -0.002 119.876 119.800 0.130 0.000 2.119 200 Q HA -0.031 4.309 4.340 -0.001 0.000 0.201 200 Q C 2.274 178.337 176.000 0.105 0.000 0.972 200 Q CA 1.531 57.474 55.803 0.234 0.000 0.847 200 Q CB -0.201 28.690 28.738 0.255 0.000 0.903 200 Q HN 0.433 nan 8.270 nan 0.000 0.433 201 V N 0.821 120.748 119.914 0.022 0.000 2.343 201 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 201 V C 2.299 178.372 176.094 -0.035 0.000 1.051 201 V CA 2.087 64.353 62.300 -0.057 0.000 1.036 201 V CB -0.513 31.287 31.823 -0.040 0.000 0.654 201 V HN 0.296 nan 8.190 nan 0.000 0.451 202 R N -0.154 120.358 120.500 0.020 0.000 2.081 202 R HA -0.238 4.101 4.340 -0.001 0.000 0.235 202 R C 2.396 178.758 176.300 0.103 0.000 1.131 202 R CA 1.975 58.099 56.100 0.041 0.000 0.960 202 R CB -0.268 30.051 30.300 0.031 0.000 0.856 202 R HN 0.500 nan 8.270 nan 0.000 0.436 203 Q N 0.356 120.252 119.800 0.161 0.000 2.079 203 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 203 Q C 2.016 178.193 176.000 0.294 0.000 0.974 203 Q CA 2.042 58.029 55.803 0.307 0.000 0.840 203 Q CB -0.166 28.814 28.738 0.404 0.000 0.898 203 Q HN 0.409 nan 8.270 nan 0.000 0.430 204 M N -0.863 118.729 119.600 -0.014 0.000 2.159 204 M HA -0.131 4.348 4.480 -0.001 0.000 0.263 204 M C 1.630 177.783 176.300 -0.245 0.000 1.063 204 M CA 1.283 56.251 55.300 -0.554 0.000 1.110 204 M CB 0.000 31.845 32.600 -1.259 0.000 1.374 204 M HN 0.346 nan 8.290 nan 0.000 0.411 205 L N -0.844 120.319 121.223 -0.100 0.000 2.046 205 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 205 L C 2.371 179.288 176.870 0.078 0.000 1.077 205 L CA 1.418 56.243 54.840 -0.025 0.000 0.747 205 L CB -0.632 41.426 42.059 -0.002 0.000 0.896 205 L HN 0.347 nan 8.230 nan 0.000 0.432 206 F N 0.934 120.883 119.950 -0.001 0.000 2.134 206 F HA -0.263 4.263 4.527 -0.001 0.000 0.299 206 F C 2.200 178.034 175.800 0.056 0.000 1.097 206 F CA 1.594 59.613 58.000 0.032 0.000 1.264 206 F CB 0.005 39.036 39.000 0.050 0.000 1.001 206 F HN 0.116 nan 8.300 nan 0.000 0.479 207 D N 0.749 121.128 120.400 -0.035 0.000 2.144 207 D HA -0.149 4.490 4.640 -0.001 0.000 0.200 207 D C 2.369 178.639 176.300 -0.050 0.000 0.978 207 D CA 1.321 55.280 54.000 -0.070 0.000 0.833 207 D CB -0.415 40.558 40.800 0.288 0.000 0.961 207 D HN 0.351 nan 8.370 nan 0.000 0.470 208 L N 0.579 121.791 121.223 -0.019 0.000 2.109 208 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 208 L C 2.459 179.312 176.870 -0.027 0.000 1.086 208 L CA 0.899 55.775 54.840 0.059 0.000 0.760 208 L CB -0.263 41.829 42.059 0.054 0.000 0.910 208 L HN 0.023 nan 8.230 nan 0.000 0.437 209 E N -0.289 119.880 120.200 -0.052 0.000 2.077 209 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 209 E C 2.326 178.878 176.600 -0.079 0.000 0.989 209 E CA 1.487 57.865 56.400 -0.036 0.000 0.800 209 E CB 0.041 29.750 29.700 0.015 0.000 0.746 209 E HN 0.299 nan 8.360 nan 0.000 0.452 210 S N -0.287 115.295 115.700 -0.198 0.000 2.356 210 S HA -0.153 4.317 4.470 -0.001 0.000 0.223 210 S C 2.046 176.545 174.600 -0.170 0.000 1.032 210 S CA 1.347 59.408 58.200 -0.231 0.000 1.005 210 S CB -0.323 62.628 63.200 -0.415 0.000 0.867 210 S HN 0.433 nan 8.310 nan 0.000 0.449 211 A N 0.140 122.870 122.820 -0.151 0.000 1.902 211 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 211 A C 2.048 179.441 177.584 -0.319 0.000 1.181 211 A CA 1.698 53.661 52.037 -0.124 0.000 0.623 211 A CB -1.274 17.806 19.000 0.134 0.000 0.818 211 A HN 0.765 nan 8.150 nan 0.000 0.443 212 Y N 1.621 121.410 120.300 -0.852 0.000 2.128 212 Y HA -0.254 4.295 4.550 -0.001 0.000 0.284 212 Y C 2.161 177.911 175.900 -0.250 0.000 1.154 212 Y CA 2.204 59.745 58.100 -0.932 0.000 1.149 212 Y CB -0.326 37.664 38.460 -0.783 0.000 0.976 212 Y HN 0.339 nan 8.280 nan 0.000 0.505 213 N N 0.474 119.062 118.700 -0.187 0.000 2.120 213 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 213 N C 2.001 177.459 175.510 -0.085 0.000 1.024 213 N CA 1.514 54.465 53.050 -0.165 0.000 0.852 213 N CB -0.868 37.578 38.487 -0.068 0.000 1.003 213 N HN 0.528 nan 8.380 nan 0.000 0.424 214 A N 0.334 123.143 122.820 -0.018 0.000 1.933 214 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 214 A C 2.111 179.923 177.584 0.381 0.000 1.175 214 A CA 0.920 53.031 52.037 0.124 0.000 0.628 214 A CB -0.906 18.088 19.000 -0.010 0.000 0.814 214 A HN 0.276 nan 8.150 nan 0.000 0.444 215 F N 1.375 121.478 119.950 0.255 0.000 2.134 215 F HA -0.172 4.355 4.527 -0.001 0.000 0.299 215 F C 2.111 177.983 175.800 0.120 0.000 1.097 215 F CA 1.908 60.077 58.000 0.283 0.000 1.264 215 F CB -0.230 38.909 39.000 0.232 0.000 1.001 215 F HN 0.207 nan 8.300 nan 0.000 0.479 216 N N 0.494 119.155 118.700 -0.065 0.000 2.166 216 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 216 N C 1.998 177.506 175.510 -0.003 0.000 1.019 216 N CA 1.194 54.169 53.050 -0.124 0.000 0.856 216 N CB -0.365 37.963 38.487 -0.264 0.000 0.993 216 N HN 0.369 nan 8.380 nan 0.000 0.426 217 R N -0.142 120.353 120.500 -0.008 0.000 2.081 217 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 217 R C 2.079 178.430 176.300 0.086 0.000 1.131 217 R CA 0.973 57.087 56.100 0.023 0.000 0.960 217 R CB -0.553 29.770 30.300 0.039 0.000 0.856 217 R HN 0.212 nan 8.270 nan 0.000 0.436 218 F N 1.766 121.684 119.950 -0.053 0.000 2.120 218 F HA -0.182 4.344 4.527 -0.001 0.000 0.300 218 F C 1.796 177.474 175.800 -0.203 0.000 1.095 218 F CA 1.464 59.383 58.000 -0.136 0.000 1.249 218 F CB -0.189 38.647 39.000 -0.272 0.000 0.995 218 F HN -0.082 nan 8.300 nan 0.000 0.480 219 L N -0.856 120.201 121.223 -0.276 0.000 2.362 219 L HA -0.115 4.224 4.340 -0.001 0.000 0.219 219 L C 0.419 177.039 176.870 -0.417 0.000 1.134 219 L CA 0.410 55.010 54.840 -0.400 0.000 0.807 219 L CB -0.866 41.002 42.059 -0.319 0.000 0.927 219 L HN 0.182 nan 8.230 nan 0.000 0.447 220 H N 0.000 118.916 119.070 -0.257 0.000 2.539 220 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 220 H CA 0.000 55.937 56.048 -0.185 0.000 1.023 220 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 220 H HN 0.000 nan 8.280 nan 0.000 0.496