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 2vwa_1_A DATA FIRST_RESID 130 DATA SEQUENCE NKINLNKPII ENKNNVDVSI KRYNNFVDIA RLSIQKHFEH LSNDQKDSHV DATA SEQUENCE NNXEYXQKFV QGLQENRNIS LSKYQENKAV XDLKYHLQKV YANYLSQEEN 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 130 N HA 0.000 nan 4.740 nan 0.000 0.220 130 N C 0.000 175.495 175.510 -0.025 0.000 1.280 130 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 130 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 131 K N 0.094 120.474 120.400 -0.033 0.000 2.245 131 K HA 0.618 4.937 4.320 -0.001 0.000 0.234 131 K C -0.582 175.958 176.600 -0.100 0.000 1.021 131 K CA -0.666 55.594 56.287 -0.044 0.000 0.898 131 K CB 1.876 34.366 32.500 -0.016 0.000 1.163 131 K HN -0.041 nan 8.250 nan 0.000 0.459 132 I N 1.051 121.522 120.570 -0.164 0.000 2.493 132 I HA 0.181 4.351 4.170 -0.001 0.000 0.298 132 I C -0.944 175.064 176.117 -0.180 0.000 0.998 132 I CA -1.038 60.100 61.300 -0.271 0.000 1.137 132 I CB 1.918 39.535 38.000 -0.638 0.000 1.310 132 I HN 0.734 nan 8.210 nan 0.000 0.445 133 N N 5.733 124.348 118.700 -0.140 0.000 2.469 133 N HA 0.319 5.059 4.740 -0.001 0.000 0.253 133 N C 0.134 175.609 175.510 -0.059 0.000 0.970 133 N CA -0.396 52.612 53.050 -0.070 0.000 0.940 133 N CB 0.919 39.382 38.487 -0.040 0.000 1.128 133 N HN 0.546 nan 8.380 nan 0.000 0.503 134 L N 2.274 123.488 121.223 -0.016 0.000 2.599 134 L HA 0.150 4.490 4.340 -0.001 0.000 0.230 134 L C 1.157 178.052 176.870 0.043 0.000 1.141 134 L CA 0.083 54.942 54.840 0.032 0.000 0.877 134 L CB -0.237 41.892 42.059 0.116 0.000 1.009 134 L HN 0.583 nan 8.230 nan 0.000 0.447 135 N N 0.209 118.925 118.700 0.026 0.000 2.415 135 N HA -0.003 4.736 4.740 -0.001 0.000 0.176 135 N C 0.411 175.929 175.510 0.014 0.000 1.042 135 N CA 0.407 53.471 53.050 0.024 0.000 0.902 135 N CB 0.213 38.713 38.487 0.022 0.000 0.986 135 N HN 0.301 nan 8.380 nan 0.000 0.447 136 K N 2.010 122.412 120.400 0.003 0.000 2.451 136 K HA 0.113 4.432 4.320 -0.001 0.000 0.280 136 K C -2.203 174.401 176.600 0.007 0.000 1.020 136 K CA -1.111 55.176 56.287 -0.001 0.000 1.008 136 K CB 0.366 32.858 32.500 -0.013 0.000 0.917 136 K HN 0.023 nan 8.250 nan 0.000 0.478 137 P HA 0.072 nan 4.420 nan 0.000 0.272 137 P C -0.251 177.056 177.300 0.011 0.000 1.240 137 P CA -0.239 62.869 63.100 0.012 0.000 0.791 137 P CB 0.499 32.205 31.700 0.010 0.000 0.978 138 I N 1.494 122.073 120.570 0.015 0.000 2.474 138 I HA 0.184 4.354 4.170 -0.001 0.000 0.287 138 I C 0.757 176.880 176.117 0.011 0.000 1.048 138 I CA -0.254 61.054 61.300 0.015 0.000 1.383 138 I CB 0.071 38.084 38.000 0.021 0.000 1.412 138 I HN 0.231 nan 8.210 nan 0.000 0.531 139 I N 2.566 123.141 120.570 0.009 0.000 2.648 139 I HA 0.486 4.655 4.170 -0.001 0.000 0.304 139 I C -0.082 176.040 176.117 0.008 0.000 1.009 139 I CA -0.787 60.517 61.300 0.007 0.000 1.114 139 I CB 1.675 39.677 38.000 0.003 0.000 1.293 139 I HN 0.544 nan 8.210 nan 0.000 0.449 140 E N 4.156 124.360 120.200 0.007 0.000 2.366 140 E HA -0.018 4.332 4.350 -0.001 0.000 0.266 140 E C -0.562 176.041 176.600 0.006 0.000 1.015 140 E CA -0.243 56.162 56.400 0.008 0.000 0.906 140 E CB 0.570 30.275 29.700 0.007 0.000 0.979 140 E HN 0.602 nan 8.360 nan 0.000 0.443 141 N N 4.398 123.103 118.700 0.007 0.000 2.442 141 N HA -0.012 4.728 4.740 -0.001 0.000 0.265 141 N C -0.208 175.305 175.510 0.005 0.000 1.138 141 N CA 0.402 53.454 53.050 0.004 0.000 0.956 141 N CB 0.747 39.237 38.487 0.004 0.000 1.067 141 N HN 0.439 nan 8.380 nan 0.000 0.474 142 K N 1.675 122.076 120.400 0.002 0.000 2.358 142 K HA 0.101 4.420 4.320 -0.001 0.000 0.200 142 K C -0.150 176.450 176.600 -0.000 0.000 1.030 142 K CA -0.366 55.922 56.287 0.002 0.000 1.097 142 K CB 0.232 32.732 32.500 0.000 0.000 0.862 142 K HN 0.420 nan 8.250 nan 0.000 0.534 143 N N 1.554 120.253 118.700 -0.002 0.000 2.431 143 N HA -0.004 4.736 4.740 -0.001 0.000 0.265 143 N C -0.511 175.001 175.510 0.002 0.000 1.184 143 N CA 0.287 53.334 53.050 -0.004 0.000 0.943 143 N CB 0.538 39.019 38.487 -0.011 0.000 1.080 143 N HN 0.016 nan 8.380 nan 0.000 0.477 144 N N 1.774 120.473 118.700 -0.001 0.000 2.273 144 N HA 0.134 4.874 4.740 -0.001 0.000 0.231 144 N C -1.132 174.372 175.510 -0.010 0.000 1.134 144 N CA -0.186 52.863 53.050 -0.001 0.000 0.856 144 N CB 0.826 39.308 38.487 -0.008 0.000 1.068 144 N HN 0.177 nan 8.380 nan 0.000 0.510 145 V N 1.296 121.204 119.914 -0.009 0.000 2.294 145 V HA 0.184 4.303 4.120 -0.001 0.000 0.272 145 V C -0.283 175.806 176.094 -0.007 0.000 1.027 145 V CA -1.014 61.278 62.300 -0.012 0.000 0.823 145 V CB 0.652 32.467 31.823 -0.013 0.000 1.030 145 V HN 0.147 nan 8.190 nan 0.000 0.457 146 D N 3.070 123.466 120.400 -0.005 0.000 2.472 146 D HA 0.160 4.799 4.640 -0.001 0.000 0.237 146 D C 0.496 176.798 176.300 0.004 0.000 1.141 146 D CA 0.214 54.218 54.000 0.007 0.000 0.875 146 D CB 1.607 42.408 40.800 0.003 0.000 1.192 146 D HN 0.483 nan 8.370 nan 0.000 0.450 147 V N -0.113 119.808 119.914 0.012 0.000 3.264 147 V HA 0.382 4.502 4.120 -0.001 0.000 0.304 147 V C 0.635 176.753 176.094 0.040 0.000 1.086 147 V CA -0.877 61.435 62.300 0.020 0.000 1.090 147 V CB 1.025 32.857 31.823 0.015 0.000 1.112 147 V HN 0.608 nan 8.190 nan 0.000 0.472 148 S N 1.694 117.420 115.700 0.044 0.000 2.576 148 S HA 0.253 4.723 4.470 -0.001 0.000 0.272 148 S C 0.994 175.650 174.600 0.094 0.000 1.352 148 S CA 0.033 58.264 58.200 0.051 0.000 1.021 148 S CB 0.144 63.370 63.200 0.043 0.000 0.887 148 S HN 0.692 nan 8.310 nan 0.000 0.542 149 I N 1.376 121.996 120.570 0.082 0.000 2.194 149 I HA -0.238 3.931 4.170 -0.001 0.000 0.246 149 I C 2.638 178.851 176.117 0.159 0.000 1.093 149 I CA 1.644 63.020 61.300 0.126 0.000 1.355 149 I CB -0.492 37.555 38.000 0.079 0.000 1.046 149 I HN 0.768 nan 8.210 nan 0.000 0.413 150 K N 0.506 120.967 120.400 0.102 0.000 2.020 150 K HA -0.220 4.100 4.320 -0.001 0.000 0.212 150 K C 2.303 178.960 176.600 0.095 0.000 1.050 150 K CA 1.629 57.968 56.287 0.086 0.000 0.929 150 K CB -0.236 32.299 32.500 0.057 0.000 0.714 150 K HN 0.252 nan 8.250 nan 0.000 0.443 151 R N -0.416 120.143 120.500 0.098 0.000 2.081 151 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 151 R C 2.339 178.722 176.300 0.137 0.000 1.131 151 R CA 1.682 57.843 56.100 0.100 0.000 0.960 151 R CB -0.408 29.936 30.300 0.074 0.000 0.856 151 R HN 0.299 nan 8.270 nan 0.000 0.436 152 Y N 1.582 121.914 120.300 0.054 0.000 2.114 152 Y HA -0.234 4.316 4.550 -0.001 0.000 0.284 152 Y C 1.542 177.518 175.900 0.128 0.000 1.143 152 Y CA 1.969 60.110 58.100 0.070 0.000 1.135 152 Y CB -0.397 38.084 38.460 0.035 0.000 0.980 152 Y HN 0.094 nan 8.280 nan 0.000 0.499 153 N N -0.146 118.603 118.700 0.081 0.000 2.166 153 N HA -0.220 4.519 4.740 -0.001 0.000 0.186 153 N C 1.590 177.063 175.510 -0.060 0.000 1.019 153 N CA 1.136 54.176 53.050 -0.017 0.000 0.856 153 N CB -0.343 38.199 38.487 0.091 0.000 0.993 153 N HN 0.463 nan 8.380 nan 0.000 0.426 154 N N 0.786 119.487 118.700 0.002 0.000 2.106 154 N HA -0.174 4.566 4.740 -0.001 0.000 0.188 154 N C 1.608 177.103 175.510 -0.026 0.000 1.029 154 N CA 0.797 53.845 53.050 -0.005 0.000 0.848 154 N CB -0.307 38.197 38.487 0.028 0.000 1.007 154 N HN 0.165 nan 8.380 nan 0.000 0.423 155 F N 0.773 120.642 119.950 -0.135 0.000 2.091 155 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 155 F C 1.997 177.671 175.800 -0.210 0.000 1.103 155 F CA 1.453 59.362 58.000 -0.152 0.000 1.228 155 F CB -0.519 38.389 39.000 -0.153 0.000 0.984 155 F HN -0.041 nan 8.300 nan 0.000 0.477 156 V N 0.476 120.261 119.914 -0.215 0.000 2.407 156 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 156 V C 2.104 178.010 176.094 -0.313 0.000 1.055 156 V CA 2.106 64.216 62.300 -0.317 0.000 1.049 156 V CB -0.730 30.870 31.823 -0.372 0.000 0.662 156 V HN 0.334 nan 8.190 nan 0.000 0.455 157 D N 0.202 120.459 120.400 -0.238 0.000 2.092 157 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 157 D C 2.091 178.245 176.300 -0.243 0.000 0.994 157 D CA 1.572 55.447 54.000 -0.208 0.000 0.828 157 D CB -0.174 40.549 40.800 -0.127 0.000 0.963 157 D HN 0.395 nan 8.370 nan 0.000 0.450 158 I N 1.273 121.687 120.570 -0.259 0.000 2.179 158 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 158 I C 2.562 178.494 176.117 -0.308 0.000 1.088 158 I CA 1.095 62.243 61.300 -0.252 0.000 1.357 158 I CB -0.281 37.569 38.000 -0.249 0.000 1.051 158 I HN -0.083 nan 8.210 nan 0.000 0.409 159 A N 0.741 123.270 122.820 -0.485 0.000 1.940 159 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 159 A C 2.401 179.797 177.584 -0.313 0.000 1.176 159 A CA 1.569 53.359 52.037 -0.411 0.000 0.631 159 A CB -0.613 18.059 19.000 -0.546 0.000 0.814 159 A HN 0.317 nan 8.150 nan 0.000 0.446 160 R N -0.771 119.507 120.500 -0.371 0.000 2.080 160 R HA -0.110 4.229 4.340 -0.001 0.000 0.236 160 R C 2.068 178.179 176.300 -0.316 0.000 1.137 160 R CA 1.791 57.586 56.100 -0.508 0.000 0.943 160 R CB -0.557 29.268 30.300 -0.792 0.000 0.846 160 R HN 0.535 nan 8.270 nan 0.000 0.431 161 L N -0.034 121.064 121.223 -0.209 0.000 2.141 161 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 161 L C 2.660 179.512 176.870 -0.030 0.000 1.094 161 L CA 0.965 55.766 54.840 -0.066 0.000 0.763 161 L CB -0.340 41.687 42.059 -0.053 0.000 0.908 161 L HN 0.231 nan 8.230 nan 0.000 0.437 162 S N 0.080 115.746 115.700 -0.056 0.000 2.387 162 S HA -0.122 4.347 4.470 -0.001 0.000 0.226 162 S C 1.947 176.552 174.600 0.008 0.000 1.026 162 S CA 0.858 59.086 58.200 0.047 0.000 0.972 162 S CB -0.052 63.217 63.200 0.115 0.000 0.814 162 S HN 0.404 nan 8.310 nan 0.000 0.477 163 I N 0.704 121.088 120.570 -0.311 0.000 2.716 163 I HA -0.040 4.130 4.170 -0.001 0.000 0.259 163 I C 2.522 178.549 176.117 -0.149 0.000 1.172 163 I CA 0.812 61.681 61.300 -0.718 0.000 1.478 163 I CB -0.283 37.008 38.000 -1.182 0.000 1.104 163 I HN 0.486 nan 8.210 nan 0.000 0.439 164 Q N 1.229 121.016 119.800 -0.021 0.000 2.030 164 Q HA -0.295 4.044 4.340 -0.001 0.000 0.204 164 Q C 2.075 178.168 176.000 0.154 0.000 0.986 164 Q CA 2.062 57.929 55.803 0.107 0.000 0.843 164 Q CB 0.004 28.841 28.738 0.165 0.000 0.904 164 Q HN 0.370 nan 8.270 nan 0.000 0.420 165 K N -0.456 120.017 120.400 0.121 0.000 2.063 165 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 165 K C 2.322 179.030 176.600 0.180 0.000 1.048 165 K CA 1.535 57.899 56.287 0.129 0.000 0.928 165 K CB -0.365 32.196 32.500 0.102 0.000 0.713 165 K HN 0.388 nan 8.250 nan 0.000 0.442 166 H N -0.442 118.719 119.070 0.152 0.000 2.353 166 H HA -0.145 4.410 4.556 -0.001 0.000 0.300 166 H C 1.904 177.360 175.328 0.213 0.000 1.090 166 H CA 1.737 57.922 56.048 0.228 0.000 1.327 166 H CB -0.044 29.933 29.762 0.358 0.000 1.383 166 H HN 0.193 nan 8.280 nan 0.000 0.508 167 F N 1.764 121.779 119.950 0.108 0.000 2.293 167 F HA -0.069 4.457 4.527 -0.001 0.000 0.300 167 F C 2.231 177.964 175.800 -0.113 0.000 1.086 167 F CA 1.126 59.126 58.000 -0.001 0.000 1.375 167 F CB -0.009 39.012 39.000 0.035 0.000 1.045 167 F HN 0.156 nan 8.300 nan 0.000 0.516 168 E N -1.741 118.483 120.200 0.040 0.000 2.427 168 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 168 E C 1.212 177.749 176.600 -0.106 0.000 1.028 168 E CA 0.602 56.970 56.400 -0.053 0.000 0.864 168 E CB -0.099 29.647 29.700 0.077 0.000 0.813 168 E HN 0.504 nan 8.360 nan 0.000 0.514 169 H N -0.355 118.584 119.070 -0.218 0.000 2.592 169 H HA 0.119 4.675 4.556 -0.001 0.000 0.265 169 H C 0.178 175.324 175.328 -0.304 0.000 0.955 169 H CA -0.173 55.746 56.048 -0.216 0.000 1.175 169 H CB 0.261 29.920 29.762 -0.172 0.000 1.433 169 H HN -0.074 nan 8.280 nan 0.000 0.537 170 L N 2.010 122.929 121.223 -0.508 0.000 2.483 170 L HA 0.046 4.385 4.340 -0.001 0.000 0.276 170 L C 0.816 177.367 176.870 -0.532 0.000 1.213 170 L CA 0.477 54.955 54.840 -0.603 0.000 0.843 170 L CB 0.577 42.185 42.059 -0.752 0.000 1.107 170 L HN 0.444 nan 8.230 nan 0.000 0.487 171 S N 2.259 117.698 115.700 -0.434 0.000 2.589 171 S HA 0.074 4.543 4.470 -0.001 0.000 0.265 171 S C 1.174 175.589 174.600 -0.308 0.000 1.342 171 S CA -0.013 58.000 58.200 -0.312 0.000 1.005 171 S CB 0.172 63.240 63.200 -0.220 0.000 0.909 171 S HN 0.632 nan 8.310 nan 0.000 0.555 172 N N 1.983 120.576 118.700 -0.177 0.000 2.037 172 N HA -0.212 4.528 4.740 -0.001 0.000 0.196 172 N C 1.582 177.046 175.510 -0.077 0.000 1.034 172 N CA 2.213 55.216 53.050 -0.077 0.000 0.861 172 N CB -0.391 38.125 38.487 0.048 0.000 1.039 172 N HN 0.889 nan 8.380 nan 0.000 0.427 173 D N -0.073 120.286 120.400 -0.070 0.000 2.178 173 D HA -0.191 4.449 4.640 -0.001 0.000 0.202 173 D C 1.478 177.727 176.300 -0.085 0.000 0.974 173 D CA 1.042 55.015 54.000 -0.046 0.000 0.841 173 D CB -0.391 40.391 40.800 -0.031 0.000 0.953 173 D HN 0.432 nan 8.370 nan 0.000 0.478 174 Q N 0.766 120.463 119.800 -0.172 0.000 2.079 174 Q HA -0.130 4.210 4.340 -0.001 0.000 0.200 174 Q C 2.468 178.282 176.000 -0.310 0.000 0.974 174 Q CA 1.559 57.222 55.803 -0.233 0.000 0.840 174 Q CB -0.052 28.442 28.738 -0.407 0.000 0.898 174 Q HN 0.433 nan 8.270 nan 0.000 0.430 175 K N 0.447 120.555 120.400 -0.487 0.000 2.211 175 K HA -0.187 4.133 4.320 -0.001 0.000 0.203 175 K C 1.405 177.792 176.600 -0.355 0.000 1.050 175 K CA 1.561 57.437 56.287 -0.685 0.000 0.945 175 K CB -0.077 31.596 32.500 -1.377 0.000 0.732 175 K HN 0.099 nan 8.250 nan 0.000 0.451 176 D N 1.931 122.217 120.400 -0.190 0.000 2.144 176 D HA -0.122 4.518 4.640 -0.001 0.000 0.199 176 D C 1.707 177.985 176.300 -0.037 0.000 0.984 176 D CA 1.797 55.751 54.000 -0.076 0.000 0.834 176 D CB 0.158 40.994 40.800 0.060 0.000 0.955 176 D HN 0.441 nan 8.370 nan 0.000 0.465 177 S N -1.728 113.983 115.700 0.018 0.000 2.528 177 S HA -0.016 4.454 4.470 -0.001 0.000 0.219 177 S C 1.399 175.996 174.600 -0.005 0.000 0.985 177 S CA 0.195 58.409 58.200 0.023 0.000 0.914 177 S CB -0.155 63.057 63.200 0.020 0.000 0.776 177 S HN 0.250 nan 8.310 nan 0.000 0.526 178 H N 0.720 119.735 119.070 -0.091 0.000 2.639 178 H HA 0.343 4.898 4.556 -0.001 0.000 0.267 178 H C 1.981 177.373 175.328 0.105 0.000 0.958 178 H CA 0.701 56.708 56.048 -0.068 0.000 1.221 178 H CB 0.064 29.647 29.762 -0.299 0.000 1.446 178 H HN 0.275 nan 8.280 nan 0.000 0.512 179 V N 0.525 120.523 119.914 0.140 0.000 2.392 179 V HA -0.209 3.911 4.120 -0.001 0.000 0.249 179 V C 1.130 177.214 176.094 -0.016 0.000 1.059 179 V CA 1.714 63.974 62.300 -0.066 0.000 1.051 179 V CB -0.223 31.465 31.823 -0.225 0.000 0.658 179 V HN 0.490 nan 8.190 nan 0.000 0.455 180 N N 0.200 118.914 118.700 0.023 0.000 2.275 180 N HA 0.138 4.878 4.740 -0.001 0.000 0.236 180 N C 0.295 175.836 175.510 0.050 0.000 1.154 180 N CA -0.047 53.024 53.050 0.035 0.000 0.866 180 N CB 0.093 38.600 38.487 0.033 0.000 1.093 180 N HN 0.508 nan 8.380 nan 0.000 0.515 187 K N 0.546 120.981 120.400 0.057 0.000 2.152 187 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 187 K C 1.698 178.286 176.600 -0.021 0.000 1.048 187 K CA 1.500 57.805 56.287 0.030 0.000 0.933 187 K CB -0.088 32.448 32.500 0.060 0.000 0.721 187 K HN 0.017 nan 8.250 nan 0.000 0.447 188 F N 0.614 120.495 119.950 -0.114 0.000 2.146 188 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 188 F C 2.145 177.908 175.800 -0.063 0.000 1.096 188 F CA 0.951 58.864 58.000 -0.144 0.000 1.275 188 F CB -0.034 38.798 39.000 -0.280 0.000 1.008 188 F HN -0.258 nan 8.300 nan 0.000 0.480 189 V N -0.452 119.566 119.914 0.174 0.000 2.427 189 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 189 V C 2.114 178.311 176.094 0.172 0.000 1.051 189 V CA 1.761 64.189 62.300 0.213 0.000 1.048 189 V CB -0.612 31.323 31.823 0.186 0.000 0.666 189 V HN 0.349 nan 8.190 nan 0.000 0.456 190 Q N -0.036 119.809 119.800 0.075 0.000 2.079 190 Q HA -0.092 4.248 4.340 -0.001 0.000 0.200 190 Q C 2.392 178.398 176.000 0.011 0.000 0.974 190 Q CA 1.560 57.385 55.803 0.036 0.000 0.840 190 Q CB -0.444 28.302 28.738 0.014 0.000 0.898 190 Q HN 0.709 nan 8.270 nan 0.000 0.430 191 G N 0.763 109.534 108.800 -0.048 0.000 2.402 191 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.216 191 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.216 191 G C 1.320 176.187 174.900 -0.055 0.000 1.162 191 G CA 0.310 45.348 45.100 -0.103 0.000 0.777 191 G HN 0.157 nan 8.290 nan 0.000 0.539 192 L N 0.524 121.740 121.223 -0.011 0.000 2.093 192 L HA 0.046 4.385 4.340 -0.001 0.000 0.208 192 L C 2.936 179.942 176.870 0.226 0.000 1.085 192 L CA 1.439 56.322 54.840 0.072 0.000 0.755 192 L CB -0.848 41.247 42.059 0.059 0.000 0.904 192 L HN 0.310 nan 8.230 nan 0.000 0.435 193 Q N -0.763 119.183 119.800 0.243 0.000 2.050 193 Q HA -0.230 4.110 4.340 -0.001 0.000 0.202 193 Q C 2.014 178.053 176.000 0.065 0.000 0.980 193 Q CA 2.001 57.885 55.803 0.135 0.000 0.840 193 Q CB -0.093 28.651 28.738 0.009 0.000 0.898 193 Q HN 0.594 nan 8.270 nan 0.000 0.424 194 E N 0.668 120.889 120.200 0.034 0.000 2.031 194 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 194 E C 1.743 178.353 176.600 0.016 0.000 0.994 194 E CA 1.312 57.719 56.400 0.012 0.000 0.800 194 E CB -0.283 29.414 29.700 -0.005 0.000 0.752 194 E HN 0.426 nan 8.360 nan 0.000 0.447 195 N N 0.611 119.319 118.700 0.013 0.000 2.104 195 N HA -0.143 4.597 4.740 -0.001 0.000 0.190 195 N C 1.600 177.127 175.510 0.029 0.000 1.024 195 N CA 0.728 53.783 53.050 0.009 0.000 0.853 195 N CB -0.059 38.421 38.487 -0.013 0.000 1.008 195 N HN 0.048 nan 8.380 nan 0.000 0.424 196 R N 0.996 121.535 120.500 0.064 0.000 2.310 196 R HA 0.065 4.405 4.340 -0.001 0.000 0.202 196 R C -0.022 176.317 176.300 0.065 0.000 0.933 196 R CA -0.114 56.035 56.100 0.081 0.000 1.054 196 R CB -0.299 30.094 30.300 0.155 0.000 0.985 196 R HN 0.217 nan 8.270 nan 0.000 0.489 197 N N 1.620 120.346 118.700 0.043 0.000 2.686 197 N HA -0.221 4.518 4.740 -0.001 0.000 0.261 197 N C -1.037 174.484 175.510 0.017 0.000 1.001 197 N CA 0.502 53.565 53.050 0.023 0.000 0.764 197 N CB -0.799 37.697 38.487 0.016 0.000 0.898 197 N HN 0.432 nan 8.380 nan 0.000 0.544 198 I N -0.192 120.384 120.570 0.010 0.000 2.582 198 I HA 0.376 4.546 4.170 -0.001 0.000 0.292 198 I C -0.746 175.315 176.117 -0.092 0.000 1.066 198 I CA -0.886 60.391 61.300 -0.037 0.000 1.053 198 I CB 1.795 39.770 38.000 -0.042 0.000 1.241 198 I HN 0.205 nan 8.210 nan 0.000 0.421 199 S N 7.723 123.369 115.700 -0.090 0.000 2.601 199 S HA 0.450 4.919 4.470 -0.001 0.000 0.312 199 S C -0.582 173.951 174.600 -0.112 0.000 1.107 199 S CA -0.641 57.504 58.200 -0.092 0.000 1.129 199 S CB 0.219 63.390 63.200 -0.048 0.000 0.982 199 S HN 0.456 nan 8.310 nan 0.000 0.469 200 L N 4.242 125.359 121.223 -0.176 0.000 2.482 200 L HA 0.308 4.648 4.340 -0.001 0.000 0.273 200 L C 1.174 178.010 176.870 -0.056 0.000 1.228 200 L CA 0.614 55.371 54.840 -0.137 0.000 0.827 200 L CB 0.609 42.549 42.059 -0.198 0.000 1.099 200 L HN 0.830 nan 8.230 nan 0.000 0.494 201 S N 1.825 117.519 115.700 -0.010 0.000 2.614 201 S HA 0.169 4.639 4.470 -0.001 0.000 0.265 201 S C 1.097 175.717 174.600 0.034 0.000 1.303 201 S CA -0.412 57.801 58.200 0.021 0.000 1.000 201 S CB 0.622 63.854 63.200 0.054 0.000 0.935 201 S HN 0.618 nan 8.310 nan 0.000 0.551 202 K N 0.183 120.610 120.400 0.045 0.000 2.044 202 K HA -0.237 4.083 4.320 -0.001 0.000 0.210 202 K C 1.972 178.612 176.600 0.067 0.000 1.049 202 K CA 1.987 58.301 56.287 0.045 0.000 0.927 202 K CB -0.537 31.991 32.500 0.046 0.000 0.713 202 K HN 0.848 nan 8.250 nan 0.000 0.443 203 Y N 1.286 121.569 120.300 -0.028 0.000 2.224 203 Y HA -0.221 4.329 4.550 -0.001 0.000 0.289 203 Y C 2.104 177.979 175.900 -0.042 0.000 1.146 203 Y CA 1.714 59.792 58.100 -0.036 0.000 1.182 203 Y CB -0.049 38.380 38.460 -0.052 0.000 0.983 203 Y HN 0.201 nan 8.280 nan 0.000 0.524 204 Q N -0.034 119.723 119.800 -0.072 0.000 2.187 204 Q HA -0.170 4.170 4.340 -0.001 0.000 0.199 204 Q C 2.238 178.228 176.000 -0.018 0.000 0.957 204 Q CA 1.396 57.110 55.803 -0.148 0.000 0.857 204 Q CB -0.042 28.694 28.738 -0.004 0.000 0.929 204 Q HN 0.673 nan 8.270 nan 0.000 0.453 205 E N 0.492 120.683 120.200 -0.015 0.000 2.047 205 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 205 E C 1.447 178.052 176.600 0.008 0.000 0.987 205 E CA 1.076 57.485 56.400 0.014 0.000 0.799 205 E CB 0.162 29.864 29.700 0.003 0.000 0.752 205 E HN 0.303 nan 8.360 nan 0.000 0.449 206 N N 1.021 119.697 118.700 -0.040 0.000 2.166 206 N HA -0.187 4.552 4.740 -0.001 0.000 0.186 206 N C 1.641 177.104 175.510 -0.079 0.000 1.019 206 N CA 1.153 54.172 53.050 -0.052 0.000 0.856 206 N CB -0.293 38.160 38.487 -0.058 0.000 0.993 206 N HN 0.196 nan 8.380 nan 0.000 0.426 207 K N 0.754 121.050 120.400 -0.173 0.000 2.148 207 K HA 0.061 4.380 4.320 -0.001 0.000 0.204 207 K C 1.871 178.510 176.600 0.066 0.000 1.050 207 K CA 0.979 57.181 56.287 -0.141 0.000 0.942 207 K CB -0.007 32.261 32.500 -0.386 0.000 0.724 207 K HN 0.105 nan 8.250 nan 0.000 0.446 208 A N 0.799 123.707 122.820 0.148 0.000 1.930 208 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 208 A C 1.164 178.797 177.584 0.083 0.000 1.175 208 A CA 0.698 52.837 52.037 0.170 0.000 0.627 208 A CB -0.357 18.784 19.000 0.234 0.000 0.815 208 A HN 0.116 nan 8.150 nan 0.000 0.443 212 L N 2.752 123.989 121.223 0.023 0.000 2.079 212 L HA -0.022 4.318 4.340 -0.001 0.000 0.210 212 L C 2.530 179.400 176.870 -0.000 0.000 1.081 212 L CA 1.744 56.571 54.840 -0.022 0.000 0.752 212 L CB -0.806 41.192 42.059 -0.101 0.000 0.896 212 L HN 0.152 nan 8.230 nan 0.000 0.433 213 K N -1.312 119.102 120.400 0.023 0.000 2.009 213 K HA -0.276 4.043 4.320 -0.001 0.000 0.210 213 K C 2.364 179.014 176.600 0.083 0.000 1.049 213 K CA 1.864 58.171 56.287 0.034 0.000 0.929 213 K CB -0.444 32.089 32.500 0.054 0.000 0.714 213 K HN 0.309 nan 8.250 nan 0.000 0.440 214 Y N 0.202 120.501 120.300 -0.002 0.000 2.181 214 Y HA -0.330 4.219 4.550 -0.001 0.000 0.288 214 Y C 2.535 178.441 175.900 0.010 0.000 1.146 214 Y CA 2.106 60.211 58.100 0.009 0.000 1.164 214 Y CB -0.190 38.285 38.460 0.025 0.000 0.982 214 Y HN 0.359 nan 8.280 nan 0.000 0.515 215 H N -0.432 118.582 119.070 -0.093 0.000 2.321 215 H HA -0.187 4.369 4.556 -0.001 0.000 0.300 215 H C 1.960 177.152 175.328 -0.226 0.000 1.087 215 H CA 2.186 58.123 56.048 -0.184 0.000 1.319 215 H CB -0.423 29.263 29.762 -0.126 0.000 1.379 215 H HN 0.281 nan 8.280 nan 0.000 0.501 216 L N 0.918 121.994 121.223 -0.244 0.000 2.127 216 L HA -0.186 4.154 4.340 -0.001 0.000 0.211 216 L C 2.320 178.962 176.870 -0.380 0.000 1.089 216 L CA 1.607 56.172 54.840 -0.459 0.000 0.757 216 L CB -1.119 40.636 42.059 -0.505 0.000 0.899 216 L HN 0.478 nan 8.230 nan 0.000 0.434 217 Q N -1.007 118.662 119.800 -0.219 0.000 2.124 217 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 217 Q C 2.158 178.098 176.000 -0.099 0.000 0.977 217 Q CA 1.435 57.185 55.803 -0.087 0.000 0.850 217 Q CB -0.032 28.679 28.738 -0.044 0.000 0.901 217 Q HN 0.488 nan 8.270 nan 0.000 0.429 218 K N -0.132 120.115 120.400 -0.255 0.000 2.103 218 K HA -0.068 4.252 4.320 -0.001 0.000 0.204 218 K C 2.109 178.598 176.600 -0.185 0.000 1.052 218 K CA 0.999 57.137 56.287 -0.248 0.000 0.945 218 K CB 0.001 32.284 32.500 -0.362 0.000 0.722 218 K HN 0.040 nan 8.250 nan 0.000 0.443 219 V N 0.869 120.619 119.914 -0.273 0.000 2.287 219 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 219 V C 2.132 178.310 176.094 0.141 0.000 1.053 219 V CA 1.708 63.929 62.300 -0.131 0.000 1.027 219 V CB -0.594 31.092 31.823 -0.229 0.000 0.646 219 V HN 0.249 nan 8.190 nan 0.000 0.447 220 Y N 1.306 121.611 120.300 0.008 0.000 2.224 220 Y HA -0.197 4.352 4.550 -0.001 0.000 0.289 220 Y C 2.397 178.408 175.900 0.185 0.000 1.146 220 Y CA 0.995 59.230 58.100 0.225 0.000 1.182 220 Y CB -0.846 37.717 38.460 0.172 0.000 0.983 220 Y HN 0.166 nan 8.280 nan 0.000 0.524 221 A N 0.412 123.263 122.820 0.051 0.000 1.908 221 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 221 A C 2.364 179.915 177.584 -0.054 0.000 1.181 221 A CA 1.970 53.970 52.037 -0.063 0.000 0.627 221 A CB -1.073 17.897 19.000 -0.051 0.000 0.818 221 A HN 0.660 nan 8.150 nan 0.000 0.445 222 N N -1.547 117.154 118.700 0.001 0.000 2.142 222 N HA -0.212 4.528 4.740 -0.001 0.000 0.186 222 N C 1.827 177.355 175.510 0.031 0.000 1.023 222 N CA 1.777 54.830 53.050 0.005 0.000 0.852 222 N CB -0.367 38.127 38.487 0.012 0.000 0.998 222 N HN 0.570 nan 8.380 nan 0.000 0.424 223 Y N 1.791 122.082 120.300 -0.014 0.000 2.128 223 Y HA -0.121 4.429 4.550 -0.001 0.000 0.284 223 Y C 2.325 178.173 175.900 -0.087 0.000 1.154 223 Y CA 1.460 59.555 58.100 -0.009 0.000 1.149 223 Y CB -0.491 38.028 38.460 0.098 0.000 0.976 223 Y HN 0.016 nan 8.280 nan 0.000 0.505 224 L N -0.017 121.029 121.223 -0.295 0.000 2.046 224 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 224 L C 2.862 179.547 176.870 -0.308 0.000 1.077 224 L CA 1.789 56.380 54.840 -0.416 0.000 0.747 224 L CB -0.858 40.981 42.059 -0.366 0.000 0.896 224 L HN 0.436 nan 8.230 nan 0.000 0.432 225 S N -1.343 114.234 115.700 -0.205 0.000 2.428 225 S HA -0.159 4.311 4.470 -0.001 0.000 0.230 225 S C 1.958 176.466 174.600 -0.154 0.000 1.014 225 S CA 0.409 58.520 58.200 -0.149 0.000 0.957 225 S CB -0.102 63.039 63.200 -0.098 0.000 0.784 225 S HN 0.309 nan 8.310 nan 0.000 0.499 226 Q N 1.672 121.366 119.800 -0.176 0.000 1.985 226 Q HA -0.068 4.272 4.340 -0.001 0.000 0.207 226 Q C 2.268 178.140 176.000 -0.214 0.000 0.996 226 Q CA 1.798 57.501 55.803 -0.167 0.000 0.851 226 Q CB -0.928 27.723 28.738 -0.144 0.000 0.921 226 Q HN 0.600 nan 8.270 nan 0.000 0.418 227 E N 0.907 120.890 120.200 -0.362 0.000 2.187 227 E HA -0.151 4.199 4.350 -0.001 0.000 0.199 227 E C 0.075 176.559 176.600 -0.193 0.000 1.004 227 E CA 0.610 56.818 56.400 -0.320 0.000 0.813 227 E CB -0.170 29.258 29.700 -0.453 0.000 0.736 227 E HN 0.303 nan 8.360 nan 0.000 0.468 228 E N 0.659 120.754 120.200 -0.176 0.000 2.366 228 E HA 0.306 4.655 4.350 -0.001 0.000 0.266 228 E C 0.246 176.793 176.600 -0.089 0.000 1.015 228 E CA 0.511 56.840 56.400 -0.118 0.000 0.906 228 E CB 0.121 29.757 29.700 -0.107 0.000 0.979 228 E HN 0.356 nan 8.360 nan 0.000 0.443 229 N N 0.000 118.657 118.700 -0.071 0.000 1.763 229 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 229 N CA 0.000 nan 53.050 nan 0.000 0.885 229 N CB 0.000 nan 38.487 nan 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667