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 2zxj_1_A DATA FIRST_RESID 133 DATA SEQUENCE NEITIKDIVI YPDAYSIKKR GEDIELTHRE FELFHYLSKH MGQVMTREHL DATA SEQUENCE LQTVWGYDYF GDVRTVDVTI RRLREKIEDD PSHPEYIVTR RGVGYFLQQH 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 133 N HA 0.000 nan 4.740 nan 0.000 0.220 133 N C 0.000 175.492 175.510 -0.029 0.000 1.280 133 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 133 N CB 0.000 38.488 38.487 0.002 0.000 1.341 134 E N 1.303 121.470 120.200 -0.056 0.000 2.354 134 E HA 0.454 4.797 4.350 -0.012 0.000 0.269 134 E C -0.716 175.802 176.600 -0.137 0.000 1.036 134 E CA -0.084 56.226 56.400 -0.151 0.000 0.876 134 E CB 1.173 30.724 29.700 -0.247 0.000 1.009 134 E HN 0.303 nan 8.360 nan 0.000 0.416 135 I N 2.246 122.715 120.570 -0.168 0.000 2.498 135 I HA 0.247 4.410 4.170 -0.012 0.000 0.290 135 I C -0.660 175.389 176.117 -0.113 0.000 1.032 135 I CA -0.864 60.368 61.300 -0.113 0.000 1.073 135 I CB 2.380 40.320 38.000 -0.100 0.000 1.251 135 I HN 0.534 nan 8.210 nan 0.000 0.426 136 T N 6.529 121.052 114.554 -0.053 0.000 2.797 136 T HA 0.573 4.916 4.350 -0.012 0.000 0.279 136 T C -0.681 174.054 174.700 0.059 0.000 0.991 136 T CA -0.303 61.795 62.100 -0.002 0.000 0.979 136 T CB 1.674 70.557 68.868 0.025 0.000 0.943 136 T HN 0.325 nan 8.240 nan 0.000 0.444 137 I N 4.022 124.633 120.570 0.069 0.000 2.476 137 I HA 0.416 4.579 4.170 -0.012 0.000 0.281 137 I C 0.289 176.430 176.117 0.040 0.000 1.040 137 I CA -0.289 61.043 61.300 0.053 0.000 1.094 137 I CB -0.011 38.037 38.000 0.080 0.000 1.219 137 I HN 0.737 nan 8.210 nan 0.000 0.450 138 K N 3.288 123.520 120.400 -0.280 0.000 1.795 138 K HA -0.263 4.050 4.320 -0.012 0.000 0.138 138 K C 0.213 176.885 176.600 0.121 0.000 1.027 138 K CA 2.014 58.209 56.287 -0.154 0.000 0.303 138 K CB -0.977 31.392 32.500 -0.218 0.000 0.699 138 K HN 0.626 nan 8.250 nan 0.000 0.789 139 D N 0.821 121.345 120.400 0.206 0.000 2.355 139 D HA 0.192 4.825 4.640 -0.012 0.000 0.218 139 D C 0.301 176.664 176.300 0.105 0.000 1.004 139 D CA 0.725 54.819 54.000 0.158 0.000 0.880 139 D CB 0.043 40.943 40.800 0.167 0.000 0.911 139 D HN 0.174 nan 8.370 nan 0.000 0.528 140 I N 0.872 121.504 120.570 0.103 0.000 2.441 140 I HA 0.211 4.374 4.170 -0.012 0.000 0.295 140 I C -0.452 175.687 176.117 0.038 0.000 0.994 140 I CA -0.812 60.502 61.300 0.024 0.000 1.144 140 I CB 2.484 40.421 38.000 -0.105 0.000 1.314 140 I HN -0.403 nan 8.210 nan 0.000 0.445 141 V N 7.002 126.923 119.914 0.012 0.000 2.495 141 V HA 0.462 4.575 4.120 -0.012 0.000 0.298 141 V C -0.056 175.917 176.094 -0.202 0.000 1.031 141 V CA -0.568 61.652 62.300 -0.133 0.000 0.871 141 V CB 1.905 33.609 31.823 -0.198 0.000 0.988 141 V HN 0.454 nan 8.190 nan 0.000 0.432 142 I N 4.555 124.966 120.570 -0.265 0.000 2.359 142 I HA 0.393 4.556 4.170 -0.012 0.000 0.294 142 I C -1.086 174.811 176.117 -0.366 0.000 0.987 142 I CA -0.397 60.822 61.300 -0.135 0.000 1.225 142 I CB 1.141 39.090 38.000 -0.085 0.000 1.366 142 I HN 0.546 nan 8.210 nan 0.000 0.466 143 Y N 6.823 127.183 120.300 0.099 0.000 2.919 143 Y HA 0.303 4.848 4.550 -0.010 0.000 0.341 143 Y C -1.867 173.970 175.900 -0.105 0.000 1.045 143 Y CA -2.037 56.057 58.100 -0.010 0.000 1.218 143 Y CB 0.414 38.855 38.460 -0.032 0.000 1.137 143 Y HN 0.460 nan 8.280 nan 0.000 0.577 144 P HA -0.155 nan 4.420 nan 0.000 0.216 144 P C 0.905 177.929 177.300 -0.461 0.000 1.150 144 P CA 1.572 64.498 63.100 -0.289 0.000 0.837 144 P CB 0.527 32.040 31.700 -0.313 0.000 0.786 145 D N -0.585 119.690 120.400 -0.209 0.000 2.117 145 D HA -0.105 4.528 4.640 -0.012 0.000 0.197 145 D C 1.832 178.065 176.300 -0.111 0.000 0.987 145 D CA 1.549 55.469 54.000 -0.134 0.000 0.829 145 D CB -0.761 40.022 40.800 -0.028 0.000 0.961 145 D HN 0.100 nan 8.370 nan 0.000 0.460 146 A N -0.587 122.158 122.820 -0.125 0.000 2.251 146 A HA 0.022 4.335 4.320 -0.012 0.000 0.209 146 A C -0.072 177.412 177.584 -0.167 0.000 1.187 146 A CA -0.212 51.771 52.037 -0.089 0.000 0.823 146 A CB -0.793 18.149 19.000 -0.096 0.000 0.846 146 A HN 0.291 nan 8.150 nan 0.000 0.486 147 Y N 0.540 120.429 120.300 -0.686 0.000 3.054 147 Y HA -0.268 4.275 4.550 -0.010 0.000 0.210 147 Y C 0.834 176.011 175.900 -1.204 0.000 1.212 147 Y CA 0.660 57.816 58.100 -1.573 0.000 1.118 147 Y CB -2.100 35.839 38.460 -0.868 0.000 1.292 147 Y HN 0.613 nan 8.280 nan 0.000 0.533 148 S N -0.716 114.651 115.700 -0.555 0.000 2.656 148 S HA 0.920 5.383 4.470 -0.012 0.000 0.273 148 S C -0.580 174.237 174.600 0.362 0.000 1.168 148 S CA -0.612 57.595 58.200 0.010 0.000 0.817 148 S CB 2.546 65.734 63.200 -0.021 0.000 1.146 148 S HN 0.684 nan 8.310 nan 0.000 0.475 149 I N -1.984 118.768 120.570 0.304 0.000 2.934 149 I HA 0.766 4.929 4.170 -0.012 0.000 0.306 149 I C -1.456 174.795 176.117 0.222 0.000 1.110 149 I CA -1.117 60.368 61.300 0.308 0.000 1.019 149 I CB 2.243 40.353 38.000 0.183 0.000 1.227 149 I HN 0.629 nan 8.210 nan 0.000 0.434 150 K N 2.830 123.381 120.400 0.250 0.000 2.371 150 K HA 0.502 4.815 4.320 -0.012 0.000 0.251 150 K C -1.372 175.273 176.600 0.075 0.000 0.934 150 K CA -0.955 55.423 56.287 0.151 0.000 0.798 150 K CB 2.882 35.505 32.500 0.205 0.000 1.204 150 K HN 0.568 nan 8.250 nan 0.000 0.427 151 K N 2.277 122.691 120.400 0.023 0.000 2.376 151 K HA 0.276 4.589 4.320 -0.012 0.000 0.257 151 K C -0.518 176.096 176.600 0.025 0.000 0.939 151 K CA -0.489 55.797 56.287 -0.001 0.000 0.809 151 K CB 0.959 33.422 32.500 -0.062 0.000 1.121 151 K HN 0.572 nan 8.250 nan 0.000 0.425 152 R N 2.780 123.306 120.500 0.043 0.000 3.387 152 R HA -0.262 4.071 4.340 -0.012 0.000 0.254 152 R C 0.634 176.960 176.300 0.043 0.000 1.006 152 R CA 0.801 56.929 56.100 0.046 0.000 0.677 152 R CB -1.964 28.359 30.300 0.039 0.000 1.063 152 R HN 1.214 nan 8.270 nan 0.000 0.453 153 G N -0.750 108.084 108.800 0.056 0.000 2.234 153 G HA2 -0.347 3.606 3.960 -0.012 0.000 0.260 153 G HA3 -0.347 3.606 3.960 -0.012 0.000 0.260 153 G C -0.086 174.835 174.900 0.036 0.000 0.987 153 G CA 0.612 45.744 45.100 0.054 0.000 0.625 153 G HN 0.504 nan 8.290 nan 0.000 0.532 154 E N 0.985 121.201 120.200 0.027 0.000 2.156 154 E HA 0.468 4.811 4.350 -0.012 0.000 0.279 154 E C -0.293 176.312 176.600 0.008 0.000 0.965 154 E CA -0.689 55.718 56.400 0.010 0.000 0.789 154 E CB 1.261 30.962 29.700 0.002 0.000 1.098 154 E HN 0.310 nan 8.360 nan 0.000 0.397 155 D N 2.609 123.007 120.400 -0.003 0.000 2.571 155 D HA -0.046 4.587 4.640 -0.012 0.000 0.231 155 D C -0.810 175.482 176.300 -0.014 0.000 1.133 155 D CA 0.619 54.615 54.000 -0.008 0.000 0.862 155 D CB 0.473 41.257 40.800 -0.027 0.000 1.179 155 D HN 0.311 nan 8.370 nan 0.000 0.474 156 I N 3.214 123.776 120.570 -0.014 0.000 2.418 156 I HA 0.143 4.306 4.170 -0.012 0.000 0.287 156 I C 0.139 176.242 176.117 -0.024 0.000 1.008 156 I CA -0.789 60.490 61.300 -0.035 0.000 1.104 156 I CB 1.686 39.642 38.000 -0.073 0.000 1.264 156 I HN 0.368 nan 8.210 nan 0.000 0.438 157 E N 7.010 127.195 120.200 -0.025 0.000 2.292 157 E HA 0.253 4.596 4.350 -0.012 0.000 0.265 157 E C -0.963 175.629 176.600 -0.013 0.000 1.093 157 E CA 0.123 56.512 56.400 -0.017 0.000 0.922 157 E CB 0.740 30.428 29.700 -0.020 0.000 1.001 157 E HN 0.381 nan 8.360 nan 0.000 0.444 158 L N 2.930 124.160 121.223 0.012 0.000 2.346 158 L HA 0.276 4.609 4.340 -0.012 0.000 0.276 158 L C 0.830 177.726 176.870 0.043 0.000 1.006 158 L CA -0.981 53.878 54.840 0.032 0.000 0.817 158 L CB 1.857 43.974 42.059 0.096 0.000 1.272 158 L HN 0.568 nan 8.230 nan 0.000 0.421 159 T N -2.828 111.746 114.554 0.033 0.000 2.856 159 T HA -0.124 4.219 4.350 -0.012 0.000 0.329 159 T C 1.206 175.957 174.700 0.084 0.000 1.094 159 T CA 0.327 62.451 62.100 0.040 0.000 1.112 159 T CB 0.539 69.419 68.868 0.020 0.000 1.009 159 T HN 0.722 nan 8.240 nan 0.000 0.550 160 H N 1.502 120.553 119.070 -0.031 0.000 2.319 160 H HA -0.135 4.415 4.556 -0.011 0.000 0.297 160 H C 2.468 177.804 175.328 0.014 0.000 1.097 160 H CA 2.445 58.480 56.048 -0.022 0.000 1.285 160 H CB -0.045 29.627 29.762 -0.150 0.000 1.368 160 H HN 0.649 nan 8.280 nan 0.000 0.495 161 R N 0.572 121.069 120.500 -0.006 0.000 2.075 161 R HA -0.062 4.271 4.340 -0.012 0.000 0.232 161 R C 2.328 178.510 176.300 -0.197 0.000 1.126 161 R CA 1.839 57.797 56.100 -0.238 0.000 0.963 161 R CB -0.120 29.948 30.300 -0.388 0.000 0.858 161 R HN 0.530 nan 8.270 nan 0.000 0.435 162 E N -0.909 119.253 120.200 -0.062 0.000 2.058 162 E HA -0.221 4.122 4.350 -0.012 0.000 0.194 162 E C 1.673 178.304 176.600 0.051 0.000 0.997 162 E CA 1.546 57.942 56.400 -0.006 0.000 0.801 162 E CB -0.273 29.431 29.700 0.007 0.000 0.746 162 E HN 0.321 nan 8.360 nan 0.000 0.450 163 F N 2.021 121.953 119.950 -0.030 0.000 2.134 163 F HA -0.184 4.337 4.527 -0.011 0.000 0.299 163 F C 2.164 178.001 175.800 0.061 0.000 1.097 163 F CA 1.265 59.289 58.000 0.041 0.000 1.264 163 F CB 0.151 39.172 39.000 0.034 0.000 1.001 163 F HN -0.117 nan 8.300 nan 0.000 0.479 164 E N 0.428 120.658 120.200 0.050 0.000 2.085 164 E HA -0.222 4.121 4.350 -0.012 0.000 0.194 164 E C 2.203 178.771 176.600 -0.053 0.000 0.994 164 E CA 1.242 57.628 56.400 -0.024 0.000 0.801 164 E CB -0.863 28.770 29.700 -0.113 0.000 0.743 164 E HN 0.418 nan 8.360 nan 0.000 0.453 165 L N 0.265 121.448 121.223 -0.066 0.000 2.027 165 L HA -0.122 4.211 4.340 -0.012 0.000 0.206 165 L C 2.230 179.154 176.870 0.090 0.000 1.074 165 L CA 1.498 56.356 54.840 0.030 0.000 0.745 165 L CB -0.825 41.257 42.059 0.038 0.000 0.898 165 L HN 0.020 nan 8.230 nan 0.000 0.433 166 F N -0.268 119.603 119.950 -0.132 0.000 2.102 166 F HA -0.236 4.285 4.527 -0.011 0.000 0.298 166 F C 2.713 178.406 175.800 -0.177 0.000 1.105 166 F CA 2.147 60.055 58.000 -0.154 0.000 1.239 166 F CB -0.695 38.181 39.000 -0.207 0.000 0.991 166 F HN 0.388 nan 8.300 nan 0.000 0.474 167 H N -1.835 116.938 119.070 -0.496 0.000 2.352 167 H HA -0.279 4.269 4.556 -0.012 0.000 0.299 167 H C 2.267 177.422 175.328 -0.288 0.000 1.097 167 H CA 1.926 57.636 56.048 -0.563 0.000 1.311 167 H CB -0.534 28.787 29.762 -0.735 0.000 1.377 167 H HN 0.415 nan 8.280 nan 0.000 0.504 168 Y N 1.395 121.526 120.300 -0.281 0.000 2.097 168 Y HA -0.247 4.297 4.550 -0.009 0.000 0.282 168 Y C 2.613 178.472 175.900 -0.068 0.000 1.152 168 Y CA 1.621 59.612 58.100 -0.182 0.000 1.136 168 Y CB -0.658 37.778 38.460 -0.041 0.000 0.975 168 Y HN 0.138 nan 8.280 nan 0.000 0.498 169 L N -0.184 120.995 121.223 -0.074 0.000 2.051 169 L HA -0.320 4.013 4.340 -0.012 0.000 0.214 169 L C 2.726 179.452 176.870 -0.241 0.000 1.076 169 L CA 2.053 56.830 54.840 -0.104 0.000 0.758 169 L CB -1.016 41.031 42.059 -0.021 0.000 0.890 169 L HN 0.438 nan 8.230 nan 0.000 0.433 170 S N -0.802 114.665 115.700 -0.389 0.000 2.453 170 S HA -0.149 4.314 4.470 -0.012 0.000 0.231 170 S C 1.826 176.209 174.600 -0.361 0.000 1.005 170 S CA 0.643 58.607 58.200 -0.394 0.000 0.949 170 S CB -0.186 62.707 63.200 -0.511 0.000 0.774 170 S HN 0.371 nan 8.310 nan 0.000 0.510 171 K N 0.030 120.124 120.400 -0.509 0.000 2.486 171 K HA 0.056 4.369 4.320 -0.012 0.000 0.194 171 K C -0.116 175.977 176.600 -0.846 0.000 1.033 171 K CA 0.684 56.568 56.287 -0.671 0.000 1.004 171 K CB -0.048 31.939 32.500 -0.855 0.000 0.798 171 K HN 0.630 nan 8.250 nan 0.000 0.495 172 H N -0.651 118.240 119.070 -0.299 0.000 2.716 172 H HA 0.223 4.772 4.556 -0.012 0.000 0.230 172 H C -0.873 174.376 175.328 -0.131 0.000 1.401 172 H CA -0.454 55.458 56.048 -0.227 0.000 1.168 172 H CB 0.266 29.839 29.762 -0.316 0.000 1.935 172 H HN -0.063 nan 8.280 nan 0.000 0.538 173 M N 0.706 120.279 119.600 -0.045 0.000 2.261 173 M HA 0.041 4.514 4.480 -0.012 0.000 0.350 173 M C 1.203 177.538 176.300 0.058 0.000 1.343 173 M CA 1.465 56.767 55.300 0.003 0.000 1.003 173 M CB 0.369 32.959 32.600 -0.017 0.000 1.848 173 M HN 0.883 nan 8.290 nan 0.000 0.456 174 G N 2.385 111.271 108.800 0.144 0.000 2.155 174 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.257 174 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.257 174 G C -0.163 174.733 174.900 -0.007 0.000 0.983 174 G CA 0.077 45.255 45.100 0.129 0.000 0.676 174 G HN 0.693 nan 8.290 nan 0.000 0.528 175 Q N -0.195 119.631 119.800 0.044 0.000 2.290 175 Q HA 0.559 4.892 4.340 -0.012 0.000 0.259 175 Q C 0.084 176.112 176.000 0.048 0.000 0.941 175 Q CA -0.835 54.958 55.803 -0.018 0.000 0.912 175 Q CB 2.616 31.338 28.738 -0.025 0.000 1.244 175 Q HN 0.157 nan 8.270 nan 0.000 0.441 176 V N 4.274 124.170 119.914 -0.030 0.000 2.470 176 V HA 0.160 4.273 4.120 -0.012 0.000 0.276 176 V C 0.010 176.139 176.094 0.058 0.000 1.040 176 V CA 0.015 62.353 62.300 0.063 0.000 1.008 176 V CB 0.255 32.058 31.823 -0.033 0.000 0.990 176 V HN 0.729 nan 8.190 nan 0.000 0.477 177 M N 4.454 124.146 119.600 0.154 0.000 2.268 177 M HA 0.356 4.829 4.480 -0.012 0.000 0.344 177 M C 0.366 176.779 176.300 0.189 0.000 1.106 177 M CA -0.388 55.008 55.300 0.159 0.000 1.010 177 M CB 1.527 34.312 32.600 0.309 0.000 1.649 177 M HN 0.792 nan 8.290 nan 0.000 0.443 178 T N 0.143 114.783 114.554 0.144 0.000 2.860 178 T HA 0.314 4.657 4.350 -0.012 0.000 0.299 178 T C 1.239 176.059 174.700 0.199 0.000 1.045 178 T CA -0.373 61.808 62.100 0.135 0.000 1.071 178 T CB 1.319 70.246 68.868 0.099 0.000 0.985 178 T HN 0.710 nan 8.240 nan 0.000 0.537 179 R N 0.950 121.547 120.500 0.162 0.000 2.091 179 R HA -0.134 4.199 4.340 -0.012 0.000 0.238 179 R C 2.366 178.718 176.300 0.087 0.000 1.136 179 R CA 1.953 58.146 56.100 0.155 0.000 0.959 179 R CB -0.376 29.994 30.300 0.117 0.000 0.856 179 R HN 0.719 nan 8.270 nan 0.000 0.437 180 E N -0.606 119.644 120.200 0.083 0.000 2.110 180 E HA -0.200 4.143 4.350 -0.012 0.000 0.193 180 E C 1.789 178.432 176.600 0.072 0.000 0.988 180 E CA 1.411 57.847 56.400 0.061 0.000 0.804 180 E CB -0.292 29.454 29.700 0.076 0.000 0.745 180 E HN 0.466 nan 8.360 nan 0.000 0.458 181 H N -0.023 119.073 119.070 0.043 0.000 2.357 181 H HA 0.038 4.587 4.556 -0.011 0.000 0.301 181 H C 1.784 177.116 175.328 0.006 0.000 1.082 181 H CA 1.387 57.459 56.048 0.040 0.000 1.342 181 H CB -0.108 29.695 29.762 0.070 0.000 1.389 181 H HN 0.083 nan 8.280 nan 0.000 0.511 182 L N -0.498 120.779 121.223 0.091 0.000 2.093 182 L HA -0.130 4.203 4.340 -0.012 0.000 0.208 182 L C 2.390 179.282 176.870 0.037 0.000 1.085 182 L CA 0.756 55.630 54.840 0.056 0.000 0.755 182 L CB -0.373 41.817 42.059 0.217 0.000 0.904 182 L HN 0.308 nan 8.230 nan 0.000 0.435 183 L N 0.319 121.527 121.223 -0.024 0.000 1.970 183 L HA -0.280 4.053 4.340 -0.012 0.000 0.212 183 L C 2.819 179.656 176.870 -0.054 0.000 1.071 183 L CA 2.114 56.900 54.840 -0.090 0.000 0.751 183 L CB -0.636 41.312 42.059 -0.185 0.000 0.889 183 L HN 0.412 nan 8.230 nan 0.000 0.432 184 Q N -2.609 117.075 119.800 -0.195 0.000 2.119 184 Q HA -0.153 4.180 4.340 -0.012 0.000 0.201 184 Q C 1.776 177.392 176.000 -0.641 0.000 0.972 184 Q CA 1.928 57.509 55.803 -0.369 0.000 0.847 184 Q CB -0.835 27.743 28.738 -0.267 0.000 0.903 184 Q HN 0.442 nan 8.270 nan 0.000 0.433 185 T N 0.903 115.110 114.554 -0.577 0.000 2.737 185 T HA -0.049 4.294 4.350 -0.012 0.000 0.265 185 T C 1.955 176.367 174.700 -0.480 0.000 1.038 185 T CA 1.423 63.132 62.100 -0.653 0.000 1.144 185 T CB -0.025 68.309 68.868 -0.891 0.000 0.866 185 T HN 0.124 nan 8.240 nan 0.000 0.434 186 V N -0.710 119.025 119.914 -0.299 0.000 2.685 186 V HA 0.074 4.187 4.120 -0.012 0.000 0.244 186 V C 1.942 177.829 176.094 -0.345 0.000 1.054 186 V CA 0.662 62.791 62.300 -0.285 0.000 1.076 186 V CB -0.300 31.359 31.823 -0.274 0.000 0.725 186 V HN 0.608 nan 8.190 nan 0.000 0.467 187 W N 0.428 121.523 121.300 -0.341 0.000 2.737 187 W HA 0.440 5.093 4.660 -0.012 0.000 0.262 187 W C 1.089 177.427 176.519 -0.302 0.000 1.282 187 W CA 1.073 58.172 57.345 -0.410 0.000 1.386 187 W CB 0.272 29.278 29.460 -0.756 0.000 1.099 187 W HN 0.424 nan 8.180 nan 0.000 0.621 188 G N -0.837 107.863 108.800 -0.166 0.000 2.587 188 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.686 188 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.686 188 G C -0.610 174.123 174.900 -0.279 0.000 1.236 188 G CA -0.643 44.312 45.100 -0.241 0.000 0.820 188 G HN 0.064 nan 8.290 nan 0.000 0.645 189 Y N -0.049 120.225 120.300 -0.044 0.000 2.516 189 Y HA 0.112 4.655 4.550 -0.012 0.000 0.291 189 Y C 2.427 178.214 175.900 -0.189 0.000 1.131 189 Y CA 1.424 59.458 58.100 -0.110 0.000 1.281 189 Y CB 0.243 38.678 38.460 -0.042 0.000 1.013 189 Y HN 0.527 nan 8.280 nan 0.000 0.554 190 D N -1.547 118.880 120.400 0.046 0.000 2.349 190 D HA -0.087 4.546 4.640 -0.012 0.000 0.224 190 D C -0.429 175.848 176.300 -0.037 0.000 1.029 190 D CA 0.326 54.372 54.000 0.076 0.000 0.879 190 D CB -0.272 40.621 40.800 0.155 0.000 0.906 190 D HN 0.236 nan 8.370 nan 0.000 0.528 191 Y N 0.264 120.394 120.300 -0.284 0.000 2.452 191 Y HA 0.216 4.759 4.550 -0.011 0.000 0.348 191 Y C -0.308 175.334 175.900 -0.431 0.000 0.985 191 Y CA -0.300 57.681 58.100 -0.199 0.000 1.214 191 Y CB -0.085 38.348 38.460 -0.044 0.000 1.136 191 Y HN -0.191 nan 8.280 nan 0.000 0.523 192 F N 3.882 123.618 119.950 -0.358 0.000 2.791 192 F HA 0.356 4.876 4.527 -0.011 0.000 0.308 192 F C 1.270 176.834 175.800 -0.393 0.000 1.138 192 F CA -0.444 57.405 58.000 -0.253 0.000 1.294 192 F CB 0.038 38.959 39.000 -0.132 0.000 0.975 192 F HN 0.630 nan 8.300 nan 0.000 0.512 193 G N -0.286 108.087 108.800 -0.711 0.000 2.684 193 G HA2 -0.030 3.923 3.960 -0.012 0.000 0.255 193 G HA3 -0.030 3.923 3.960 -0.012 0.000 0.255 193 G C -0.467 174.379 174.900 -0.090 0.000 1.219 193 G CA -0.411 44.459 45.100 -0.385 0.000 0.901 193 G HN 0.132 nan 8.290 nan 0.000 0.548 194 D N -0.756 119.620 120.400 -0.041 0.000 2.533 194 D HA -0.104 4.529 4.640 -0.012 0.000 0.236 194 D C 1.471 177.741 176.300 -0.051 0.000 1.137 194 D CA -0.137 53.848 54.000 -0.025 0.000 0.867 194 D CB 1.441 42.232 40.800 -0.015 0.000 1.170 194 D HN -0.013 nan 8.370 nan 0.000 0.474 195 V N 5.933 125.817 119.914 -0.050 0.000 2.867 195 V HA -0.171 3.942 4.120 -0.012 0.000 0.260 195 V C 2.243 178.276 176.094 -0.101 0.000 1.099 195 V CA 1.298 63.544 62.300 -0.089 0.000 1.122 195 V CB -0.370 31.432 31.823 -0.036 0.000 0.708 195 V HN 0.480 nan 8.190 nan 0.000 0.490 196 R N -0.556 119.909 120.500 -0.057 0.000 2.193 196 R HA -0.114 4.219 4.340 -0.012 0.000 0.229 196 R C 2.279 178.539 176.300 -0.067 0.000 1.110 196 R CA 1.466 57.545 56.100 -0.034 0.000 0.988 196 R CB -1.278 29.018 30.300 -0.006 0.000 0.871 196 R HN 0.532 nan 8.270 nan 0.000 0.458 197 T N 0.666 115.139 114.554 -0.134 0.000 2.803 197 T HA -0.091 4.252 4.350 -0.012 0.000 0.269 197 T C 1.872 176.415 174.700 -0.260 0.000 1.052 197 T CA 1.131 63.122 62.100 -0.182 0.000 1.136 197 T CB -0.014 68.703 68.868 -0.253 0.000 0.864 197 T HN -0.020 nan 8.240 nan 0.000 0.467 198 V N 1.724 121.411 119.914 -0.378 0.000 2.295 198 V HA -0.143 3.970 4.120 -0.012 0.000 0.246 198 V C 2.472 178.537 176.094 -0.048 0.000 1.049 198 V CA 2.138 64.302 62.300 -0.227 0.000 1.024 198 V CB -0.547 31.184 31.823 -0.152 0.000 0.648 198 V HN 0.504 nan 8.190 nan 0.000 0.447 199 D N 0.089 120.492 120.400 0.005 0.000 2.123 199 D HA -0.144 4.489 4.640 -0.012 0.000 0.196 199 D C 2.166 178.471 176.300 0.009 0.000 0.992 199 D CA 1.350 55.379 54.000 0.048 0.000 0.833 199 D CB -0.347 40.518 40.800 0.108 0.000 0.954 199 D HN 0.342 nan 8.370 nan 0.000 0.455 200 V N 0.979 120.903 119.914 0.017 0.000 2.358 200 V HA -0.198 3.915 4.120 -0.012 0.000 0.246 200 V C 2.494 178.612 176.094 0.040 0.000 1.047 200 V CA 1.815 64.134 62.300 0.031 0.000 1.035 200 V CB -0.654 31.194 31.823 0.041 0.000 0.658 200 V HN 0.220 nan 8.190 nan 0.000 0.452 201 T N 0.147 114.749 114.554 0.079 0.000 2.857 201 T HA -0.033 4.310 4.350 -0.012 0.000 0.266 201 T C 1.897 176.609 174.700 0.019 0.000 1.048 201 T CA 1.095 63.260 62.100 0.108 0.000 1.139 201 T CB -0.140 68.904 68.868 0.293 0.000 0.874 201 T HN 0.188 nan 8.240 nan 0.000 0.455 202 I N 1.326 121.860 120.570 -0.060 0.000 2.226 202 I HA -0.111 4.052 4.170 -0.012 0.000 0.245 202 I C 2.641 178.698 176.117 -0.100 0.000 1.100 202 I CA 1.267 62.464 61.300 -0.172 0.000 1.374 202 I CB -0.873 36.823 38.000 -0.507 0.000 1.057 202 I HN 0.233 nan 8.210 nan 0.000 0.413 203 R N 0.850 121.318 120.500 -0.054 0.000 2.080 203 R HA -0.179 4.154 4.340 -0.012 0.000 0.236 203 R C 2.482 178.767 176.300 -0.024 0.000 1.137 203 R CA 1.393 57.480 56.100 -0.022 0.000 0.943 203 R CB -0.063 30.238 30.300 0.003 0.000 0.846 203 R HN 0.184 nan 8.270 nan 0.000 0.431 204 R N 0.697 121.188 120.500 -0.016 0.000 2.091 204 R HA -0.145 4.188 4.340 -0.012 0.000 0.238 204 R C 2.384 178.654 176.300 -0.049 0.000 1.136 204 R CA 1.210 57.298 56.100 -0.020 0.000 0.959 204 R CB -0.981 29.318 30.300 -0.002 0.000 0.856 204 R HN 0.359 nan 8.270 nan 0.000 0.437 205 L N 0.316 121.500 121.223 -0.065 0.000 2.012 205 L HA -0.202 4.131 4.340 -0.012 0.000 0.210 205 L C 2.743 179.535 176.870 -0.130 0.000 1.073 205 L CA 1.574 56.340 54.840 -0.123 0.000 0.748 205 L CB -0.321 41.667 42.059 -0.118 0.000 0.891 205 L HN 0.160 nan 8.230 nan 0.000 0.431 206 R N -0.206 120.247 120.500 -0.079 0.000 2.091 206 R HA -0.196 4.137 4.340 -0.012 0.000 0.238 206 R C 2.153 178.427 176.300 -0.043 0.000 1.136 206 R CA 1.610 57.681 56.100 -0.048 0.000 0.959 206 R CB -0.288 30.002 30.300 -0.016 0.000 0.856 206 R HN 0.441 nan 8.270 nan 0.000 0.437 207 E N 0.332 120.508 120.200 -0.040 0.000 2.153 207 E HA -0.185 4.158 4.350 -0.012 0.000 0.194 207 E C 1.758 178.330 176.600 -0.047 0.000 0.988 207 E CA 1.150 57.531 56.400 -0.031 0.000 0.811 207 E CB 0.096 29.783 29.700 -0.022 0.000 0.746 207 E HN 0.295 nan 8.360 nan 0.000 0.466 208 K N 0.222 120.576 120.400 -0.077 0.000 2.186 208 K HA 0.025 4.338 4.320 -0.012 0.000 0.202 208 K C 2.152 178.674 176.600 -0.129 0.000 1.052 208 K CA 0.913 57.143 56.287 -0.095 0.000 0.965 208 K CB 0.237 32.672 32.500 -0.109 0.000 0.746 208 K HN 0.261 nan 8.250 nan 0.000 0.457 209 I N -2.507 117.962 120.570 -0.168 0.000 4.323 209 I HA 0.187 4.350 4.170 -0.012 0.000 0.328 209 I C -0.300 175.738 176.117 -0.132 0.000 1.310 209 I CA -0.258 60.898 61.300 -0.239 0.000 1.186 209 I CB 0.574 38.282 38.000 -0.486 0.000 1.130 209 I HN -0.213 nan 8.210 nan 0.000 0.411 210 E N 2.531 122.710 120.200 -0.034 0.000 2.249 210 E HA 0.104 4.447 4.350 -0.012 0.000 0.280 210 E C -0.122 176.510 176.600 0.053 0.000 1.016 210 E CA -0.235 56.208 56.400 0.071 0.000 0.830 210 E CB 1.592 31.338 29.700 0.078 0.000 1.081 210 E HN 0.176 nan 8.360 nan 0.000 0.395 211 D N 1.078 121.528 120.400 0.084 0.000 2.116 211 D HA -0.162 4.471 4.640 -0.012 0.000 0.193 211 D C 0.243 176.573 176.300 0.051 0.000 0.998 211 D CA 1.656 55.691 54.000 0.059 0.000 0.836 211 D CB 0.252 41.091 40.800 0.064 0.000 0.951 211 D HN 0.322 nan 8.370 nan 0.000 0.449 212 D N -1.331 119.109 120.400 0.067 0.000 2.402 212 D HA 0.125 4.758 4.640 -0.012 0.000 0.252 212 D C -2.120 174.224 176.300 0.073 0.000 1.294 212 D CA -1.897 52.146 54.000 0.072 0.000 0.948 212 D CB 1.912 42.771 40.800 0.098 0.000 1.202 212 D HN -0.139 nan 8.370 nan 0.000 0.561 213 P HA -0.099 nan 4.420 nan 0.000 0.226 213 P C 1.008 178.312 177.300 0.007 0.000 1.153 213 P CA 0.581 63.697 63.100 0.027 0.000 0.777 213 P CB 0.193 31.899 31.700 0.011 0.000 0.794 214 S N -1.760 113.939 115.700 -0.002 0.000 2.522 214 S HA -0.077 4.386 4.470 -0.012 0.000 0.227 214 S C 0.595 175.037 174.600 -0.264 0.000 0.986 214 S CA 0.317 58.454 58.200 -0.105 0.000 0.929 214 S CB -1.013 62.133 63.200 -0.089 0.000 0.769 214 S HN 0.274 nan 8.310 nan 0.000 0.529 215 H N 2.123 121.202 119.070 0.014 0.000 2.380 215 H HA 0.441 4.990 4.556 -0.012 0.000 0.231 215 H C -2.921 172.409 175.328 0.002 0.000 1.415 215 H CA -1.666 54.387 56.048 0.008 0.000 1.433 215 H CB 0.735 30.500 29.762 0.005 0.000 1.544 215 H HN 0.314 nan 8.280 nan 0.000 0.503 216 P HA 0.008 nan 4.420 nan 0.000 0.271 216 P C 0.596 177.897 177.300 0.001 0.000 1.216 216 P CA -0.098 63.031 63.100 0.048 0.000 0.776 216 P CB 1.303 33.021 31.700 0.030 0.000 0.881 217 E N 1.279 121.455 120.200 -0.040 0.000 2.473 217 E HA -0.036 4.307 4.350 -0.012 0.000 0.204 217 E C 0.219 176.570 176.600 -0.415 0.000 0.994 217 E CA 0.181 56.449 56.400 -0.221 0.000 0.945 217 E CB -0.203 29.329 29.700 -0.281 0.000 0.990 217 E HN 0.370 nan 8.360 nan 0.000 0.493 218 Y N 1.283 121.573 120.300 -0.017 0.000 2.259 218 Y HA 0.325 4.868 4.550 -0.011 0.000 0.285 218 Y C 1.174 177.052 175.900 -0.037 0.000 1.130 218 Y CA -0.069 58.040 58.100 0.015 0.000 1.144 218 Y CB 0.425 38.962 38.460 0.129 0.000 1.093 218 Y HN -0.132 nan 8.280 nan 0.000 0.507 219 I N 1.628 122.289 120.570 0.151 0.000 2.297 219 I HA 0.242 4.405 4.170 -0.012 0.000 0.291 219 I C -1.124 174.942 176.117 -0.085 0.000 1.033 219 I CA -0.341 60.973 61.300 0.022 0.000 1.253 219 I CB 0.711 38.755 38.000 0.074 0.000 1.396 219 I HN -0.155 nan 8.210 nan 0.000 0.476 220 V N 5.002 124.707 119.914 -0.348 0.000 2.513 220 V HA 0.353 4.466 4.120 -0.012 0.000 0.299 220 V C 0.338 176.287 176.094 -0.241 0.000 1.035 220 V CA -0.587 61.458 62.300 -0.425 0.000 0.889 220 V CB 1.974 33.288 31.823 -0.847 0.000 0.988 220 V HN 0.645 nan 8.190 nan 0.000 0.440 221 T N 4.150 118.698 114.554 -0.010 0.000 2.856 221 T HA 0.369 4.712 4.350 -0.012 0.000 0.292 221 T C 0.052 174.807 174.700 0.091 0.000 0.980 221 T CA -0.258 61.840 62.100 -0.004 0.000 1.091 221 T CB 0.577 69.434 68.868 -0.018 0.000 0.936 221 T HN 0.557 nan 8.240 nan 0.000 0.503 222 R N 3.306 123.869 120.500 0.105 0.000 2.247 222 R HA 0.223 4.556 4.340 -0.012 0.000 0.329 222 R C 0.152 176.443 176.300 -0.015 0.000 1.014 222 R CA -1.009 55.163 56.100 0.119 0.000 0.907 222 R CB 0.126 30.503 30.300 0.129 0.000 1.146 222 R HN 0.694 nan 8.270 nan 0.000 0.499 223 R N 2.867 123.360 120.500 -0.011 0.000 2.538 223 R HA 0.268 4.601 4.340 -0.012 0.000 0.282 223 R C 0.357 176.633 176.300 -0.041 0.000 1.009 223 R CA 0.805 56.882 56.100 -0.038 0.000 1.063 223 R CB 0.217 30.508 30.300 -0.016 0.000 0.945 223 R HN 0.770 nan 8.270 nan 0.000 0.414 224 G N 1.571 110.337 108.800 -0.056 0.000 2.148 224 G HA2 -0.269 3.684 3.960 -0.012 0.000 0.254 224 G HA3 -0.269 3.684 3.960 -0.012 0.000 0.254 224 G C 0.215 175.088 174.900 -0.045 0.000 0.981 224 G CA 0.158 45.233 45.100 -0.042 0.000 0.670 224 G HN 0.522 nan 8.290 nan 0.000 0.528 225 V N -1.660 118.215 119.914 -0.066 0.000 3.442 225 V HA 0.796 4.909 4.120 -0.012 0.000 0.205 225 V C 1.490 177.541 176.094 -0.071 0.000 1.320 225 V CA 1.394 63.663 62.300 -0.051 0.000 1.306 225 V CB 0.321 32.123 31.823 -0.035 0.000 1.267 225 V HN 1.715 nan 8.190 nan 0.000 0.538 226 G N -1.278 107.440 108.800 -0.138 0.000 2.392 226 G HA2 0.424 4.377 3.960 -0.012 0.000 0.260 226 G HA3 0.424 4.377 3.960 -0.012 0.000 0.260 226 G C -2.336 172.385 174.900 -0.298 0.000 1.226 226 G CA -0.426 44.561 45.100 -0.188 0.000 0.913 226 G HN 0.060 nan 8.290 nan 0.000 0.483 227 Y N -0.538 119.871 120.300 0.183 0.000 2.570 227 Y HA 0.796 5.339 4.550 -0.013 0.000 0.345 227 Y C -0.091 175.984 175.900 0.292 0.000 1.014 227 Y CA -0.763 57.446 58.100 0.182 0.000 1.063 227 Y CB 2.375 40.899 38.460 0.107 0.000 1.272 227 Y HN 0.764 nan 8.280 nan 0.000 0.477 228 F N -0.187 119.903 119.950 0.234 0.000 2.662 228 F HA 0.697 5.217 4.527 -0.013 0.000 0.312 228 F C -2.238 173.638 175.800 0.126 0.000 1.113 228 F CA -1.531 56.553 58.000 0.139 0.000 0.951 228 F CB 0.838 39.882 39.000 0.073 0.000 1.344 228 F HN 0.253 nan 8.300 nan 0.000 0.462 229 L N 2.675 123.997 121.223 0.165 0.000 2.265 229 L HA 0.469 4.802 4.340 -0.012 0.000 0.288 229 L C -0.322 176.631 176.870 0.139 0.000 1.058 229 L CA -0.408 54.467 54.840 0.058 0.000 0.809 229 L CB 0.943 43.002 42.059 -0.001 0.000 1.179 229 L HN 0.834 nan 8.230 nan 0.000 0.429 230 Q N 4.347 124.156 119.800 0.015 0.000 2.406 230 Q HA 0.279 4.612 4.340 -0.012 0.000 0.242 230 Q C -0.472 175.539 176.000 0.018 0.000 1.036 230 Q CA -0.396 55.460 55.803 0.089 0.000 0.904 230 Q CB 0.599 29.305 28.738 -0.052 0.000 1.244 230 Q HN 0.642 nan 8.270 nan 0.000 0.478 231 Q N 3.584 123.425 119.800 0.069 0.000 2.317 231 Q HA 0.129 4.462 4.340 -0.012 0.000 0.229 231 Q C -0.429 175.620 176.000 0.081 0.000 0.984 231 Q CA -0.217 55.614 55.803 0.045 0.000 0.911 231 Q CB 0.439 29.241 28.738 0.106 0.000 1.217 231 Q HN 0.886 nan 8.270 nan 0.000 0.501 232 H N 0.000 119.063 119.070 -0.011 0.000 2.539 232 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 232 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 232 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 232 H HN 0.000 nan 8.280 nan 0.000 0.496