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 1qty_1_X DATA FIRST_RESID 132 DATA SEQUENCE GRPFVEMYSE IPEIIHMTEG RELVIPcRVT SPNITVTLKK FPLDTLIPDG DATA SEQUENCE KRIIWDSRKG FIISNATYKE IGLLTcEATV NGHLYKTNYL THRQ 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 132 G HA2 0.000 nan 3.960 nan 0.000 0.244 132 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 132 G C 0.000 174.786 174.900 -0.190 0.000 0.946 132 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 133 R N 0.780 121.105 120.500 -0.291 0.000 2.494 133 R HA 0.104 4.444 4.340 -0.000 0.000 0.291 133 R C -1.258 174.769 176.300 -0.454 0.000 0.953 133 R CA -0.142 55.622 56.100 -0.559 0.000 1.098 133 R CB 0.740 30.835 30.300 -0.342 0.000 0.911 133 R HN 0.262 nan 8.270 nan 0.000 0.407 134 P HA -0.002 nan 4.420 nan 0.000 0.245 134 P C -0.468 176.534 177.300 -0.496 0.000 1.203 134 P CA 0.596 63.392 63.100 -0.507 0.000 0.792 134 P CB 0.433 31.787 31.700 -0.578 0.000 0.997 135 F N -0.406 119.446 119.950 -0.162 0.000 2.408 135 F HA 0.134 4.660 4.527 -0.000 0.000 0.344 135 F C 1.801 177.561 175.800 -0.066 0.000 1.112 135 F CA -0.733 57.229 58.000 -0.063 0.000 1.096 135 F CB 1.088 40.056 39.000 -0.052 0.000 1.129 135 F HN -0.381 nan 8.300 nan 0.000 0.486 136 V N 1.374 121.411 119.914 0.204 0.000 2.239 136 V HA -0.165 3.955 4.120 -0.000 0.000 0.242 136 V C 0.322 176.450 176.094 0.056 0.000 1.038 136 V CA 1.387 63.745 62.300 0.096 0.000 1.002 136 V CB -0.446 31.435 31.823 0.096 0.000 0.641 136 V HN 0.577 nan 8.190 nan 0.000 0.449 137 E N 0.677 120.918 120.200 0.069 0.000 2.081 137 E HA 0.413 4.762 4.350 -0.000 0.000 0.281 137 E C -0.529 175.851 176.600 -0.367 0.000 0.986 137 E CA -0.197 56.116 56.400 -0.144 0.000 0.796 137 E CB 1.043 30.764 29.700 0.035 0.000 1.085 137 E HN 0.114 nan 8.360 nan 0.000 0.398 138 M N 3.929 123.245 119.600 -0.473 0.000 2.152 138 M HA 0.260 4.740 4.480 -0.000 0.000 0.354 138 M C -1.798 174.180 176.300 -0.538 0.000 1.173 138 M CA -1.025 54.029 55.300 -0.410 0.000 1.110 138 M CB -0.177 32.329 32.600 -0.157 0.000 1.366 138 M HN 0.432 nan 8.290 nan 0.000 0.415 139 Y N 2.190 122.384 120.300 -0.177 0.000 2.717 139 Y HA 0.372 4.922 4.550 -0.000 0.000 0.329 139 Y C 1.181 176.964 175.900 -0.196 0.000 1.017 139 Y CA -0.415 57.577 58.100 -0.181 0.000 1.275 139 Y CB 0.743 39.052 38.460 -0.251 0.000 1.109 139 Y HN 0.624 nan 8.280 nan 0.000 0.511 140 S N 0.811 116.503 115.700 -0.014 0.000 2.510 140 S HA -0.036 4.434 4.470 -0.000 0.000 0.230 140 S C 1.633 176.226 174.600 -0.012 0.000 1.066 140 S CA 0.146 58.333 58.200 -0.022 0.000 0.941 140 S CB 0.261 63.461 63.200 0.001 0.000 0.829 140 S HN 0.674 nan 8.310 nan 0.000 0.530 141 E N 0.786 120.988 120.200 0.004 0.000 2.011 141 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 141 E C 0.096 176.686 176.600 -0.016 0.000 0.980 141 E CA 0.748 57.146 56.400 -0.004 0.000 0.814 141 E CB 0.072 29.774 29.700 0.005 0.000 0.775 141 E HN 0.281 nan 8.360 nan 0.000 0.454 142 I N 3.767 124.336 120.570 -0.002 0.000 2.315 142 I HA 0.205 4.374 4.170 -0.000 0.000 0.291 142 I C -2.141 173.946 176.117 -0.051 0.000 1.006 142 I CA -2.226 59.057 61.300 -0.027 0.000 1.265 142 I CB 0.608 38.598 38.000 -0.017 0.000 1.387 142 I HN -0.066 nan 8.210 nan 0.000 0.475 143 P HA 0.087 nan 4.420 nan 0.000 0.269 143 P C -0.349 176.837 177.300 -0.191 0.000 1.215 143 P CA -0.168 62.844 63.100 -0.147 0.000 0.780 143 P CB 1.309 32.938 31.700 -0.118 0.000 0.898 144 E N 2.159 122.173 120.200 -0.311 0.000 2.216 144 E HA 0.217 4.566 4.350 -0.000 0.000 0.279 144 E C 0.020 176.550 176.600 -0.117 0.000 0.997 144 E CA -0.779 55.406 56.400 -0.357 0.000 0.817 144 E CB 0.639 29.834 29.700 -0.842 0.000 1.096 144 E HN 0.239 nan 8.360 nan 0.000 0.393 145 I N 4.369 124.863 120.570 -0.126 0.000 2.836 145 I HA 0.081 4.251 4.170 -0.000 0.000 0.285 145 I C 0.577 176.629 176.117 -0.108 0.000 1.174 145 I CA 0.200 61.423 61.300 -0.129 0.000 1.405 145 I CB 0.184 38.058 38.000 -0.209 0.000 1.385 145 I HN 0.566 nan 8.210 nan 0.000 0.594 146 I N 4.412 124.904 120.570 -0.129 0.000 2.603 146 I HA 0.130 4.300 4.170 -0.000 0.000 0.276 146 I C -0.687 175.387 176.117 -0.071 0.000 1.133 146 I CA -0.551 60.706 61.300 -0.071 0.000 1.070 146 I CB 0.719 38.687 38.000 -0.053 0.000 1.215 146 I HN 0.505 nan 8.210 nan 0.000 0.487 147 H N 5.921 125.012 119.070 0.035 0.000 3.001 147 H HA 0.340 4.895 4.556 -0.000 0.000 0.334 147 H C 0.153 175.475 175.328 -0.010 0.000 1.034 147 H CA 0.398 56.458 56.048 0.020 0.000 1.420 147 H CB 0.512 30.283 29.762 0.016 0.000 1.405 147 H HN 0.527 nan 8.280 nan 0.000 0.593 148 M N -0.238 119.399 119.600 0.063 0.000 2.744 148 M HA 0.675 5.155 4.480 -0.000 0.000 0.283 148 M C -1.066 175.238 176.300 0.006 0.000 1.275 148 M CA -0.718 54.599 55.300 0.029 0.000 0.796 148 M CB 2.017 34.627 32.600 0.016 0.000 1.739 148 M HN 0.281 nan 8.290 nan 0.000 0.454 149 T N 0.112 114.668 114.554 0.004 0.000 2.949 149 T HA 0.318 4.667 4.350 -0.000 0.000 0.300 149 T C -0.968 173.732 174.700 -0.000 0.000 0.988 149 T CA -0.686 61.413 62.100 -0.003 0.000 0.993 149 T CB 1.310 70.177 68.868 -0.002 0.000 0.984 149 T HN 0.675 nan 8.240 nan 0.000 0.442 150 E N 1.300 121.500 120.200 0.001 0.000 2.481 150 E HA 0.227 4.577 4.350 -0.000 0.000 0.263 150 E C 1.371 177.970 176.600 -0.003 0.000 0.992 150 E CA 1.712 58.114 56.400 0.003 0.000 0.938 150 E CB 0.516 30.225 29.700 0.015 0.000 0.933 150 E HN 1.048 nan 8.360 nan 0.000 0.453 151 G N 4.076 112.869 108.800 -0.011 0.000 2.363 151 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.238 151 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.238 151 G C 0.622 175.518 174.900 -0.007 0.000 1.062 151 G CA 0.412 45.505 45.100 -0.012 0.000 0.629 151 G HN 0.509 nan 8.290 nan 0.000 0.514 152 R N 1.192 121.690 120.500 -0.003 0.000 2.517 152 R HA 0.527 4.867 4.340 -0.000 0.000 0.250 152 R C 0.599 176.901 176.300 0.004 0.000 1.213 152 R CA -0.088 56.012 56.100 0.000 0.000 1.146 152 R CB 0.292 30.593 30.300 0.001 0.000 1.279 152 R HN 0.577 nan 8.270 nan 0.000 0.597 153 E N 0.810 121.014 120.200 0.006 0.000 2.349 153 E HA 0.279 4.629 4.350 -0.000 0.000 0.265 153 E C -1.240 175.370 176.600 0.015 0.000 1.064 153 E CA -0.520 55.888 56.400 0.012 0.000 0.886 153 E CB 0.880 30.587 29.700 0.011 0.000 1.036 153 E HN 0.267 nan 8.360 nan 0.000 0.413 154 L N 3.725 124.962 121.223 0.024 0.000 2.431 154 L HA 0.522 4.862 4.340 -0.000 0.000 0.266 154 L C -1.868 175.025 176.870 0.037 0.000 0.978 154 L CA -0.770 54.084 54.840 0.025 0.000 0.822 154 L CB 2.259 44.334 42.059 0.026 0.000 1.310 154 L HN 0.490 nan 8.230 nan 0.000 0.409 155 V N 5.957 125.883 119.914 0.019 0.000 2.525 155 V HA 0.463 4.582 4.120 -0.000 0.000 0.299 155 V C -0.508 175.574 176.094 -0.019 0.000 1.034 155 V CA -0.513 61.803 62.300 0.028 0.000 0.863 155 V CB 1.726 33.554 31.823 0.008 0.000 0.999 155 V HN 0.524 nan 8.190 nan 0.000 0.423 156 I N 7.690 128.290 120.570 0.050 0.000 2.281 156 I HA 0.272 4.442 4.170 -0.000 0.000 0.293 156 I C -1.272 174.837 176.117 -0.014 0.000 1.085 156 I CA -2.783 58.483 61.300 -0.056 0.000 1.257 156 I CB 0.996 39.105 38.000 0.183 0.000 1.430 156 I HN 0.429 nan 8.210 nan 0.000 0.489 157 P HA -0.059 nan 4.420 nan 0.000 0.274 157 P C 0.554 177.952 177.300 0.163 0.000 1.370 157 P CA 0.137 63.195 63.100 -0.069 0.000 0.760 157 P CB -0.730 30.888 31.700 -0.137 0.000 1.308 158 c N 0.830 119.637 118.600 0.344 0.000 2.518 158 c HA 0.431 5.001 4.570 -0.000 0.000 0.456 158 c C 1.051 175.475 174.090 0.557 0.000 1.016 158 c CA -1.427 55.252 56.329 0.583 0.000 1.210 158 c CB -1.896 41.059 42.510 0.741 0.000 1.542 158 c HN 0.233 nan 8.230 nan 0.000 0.545 159 R N 1.650 122.370 120.500 0.367 0.000 2.459 159 R HA 0.740 5.079 4.340 -0.000 0.000 0.281 159 R C -0.252 176.199 176.300 0.250 0.000 1.050 159 R CA -0.485 55.752 56.100 0.227 0.000 1.055 159 R CB 0.587 30.934 30.300 0.077 0.000 1.045 159 R HN 0.519 nan 8.270 nan 0.000 0.495 160 V N -1.205 118.798 119.914 0.149 0.000 3.093 160 V HA 0.358 4.477 4.120 -0.000 0.000 0.320 160 V C 1.259 177.350 176.094 -0.005 0.000 1.093 160 V CA -0.540 61.785 62.300 0.042 0.000 1.016 160 V CB 1.528 33.376 31.823 0.042 0.000 1.096 160 V HN 0.985 nan 8.190 nan 0.000 0.452 161 T N -2.305 112.219 114.554 -0.050 0.000 3.169 161 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 161 T C 0.559 175.235 174.700 -0.040 0.000 1.111 161 T CA 0.417 62.489 62.100 -0.046 0.000 1.010 161 T CB -0.302 68.526 68.868 -0.066 0.000 0.984 161 T HN 0.660 nan 8.240 nan 0.000 0.537 162 S N 1.461 117.144 115.700 -0.029 0.000 2.537 162 S HA 0.520 4.990 4.470 -0.000 0.000 0.270 162 S C -2.429 172.174 174.600 0.006 0.000 1.142 162 S CA -1.079 57.111 58.200 -0.016 0.000 0.870 162 S CB 2.388 65.579 63.200 -0.016 0.000 1.112 162 S HN -0.016 nan 8.310 nan 0.000 0.466 163 P HA 0.035 nan 4.420 nan 0.000 0.236 163 P C 0.451 177.790 177.300 0.065 0.000 1.177 163 P CA 0.731 63.835 63.100 0.007 0.000 0.773 163 P CB -0.153 31.532 31.700 -0.024 0.000 0.878 164 N N -0.335 118.397 118.700 0.054 0.000 2.373 164 N HA 0.018 4.757 4.740 -0.000 0.000 0.181 164 N C 0.700 176.253 175.510 0.073 0.000 1.082 164 N CA -0.094 52.994 53.050 0.064 0.000 0.885 164 N CB -1.085 37.423 38.487 0.035 0.000 0.977 164 N HN 0.101 nan 8.380 nan 0.000 0.462 165 I N 1.662 122.273 120.570 0.069 0.000 2.752 165 I HA -0.049 4.120 4.170 -0.000 0.000 0.289 165 I C -0.174 175.985 176.117 0.069 0.000 1.197 165 I CA 0.377 61.703 61.300 0.043 0.000 1.432 165 I CB 0.332 38.332 38.000 -0.000 0.000 1.359 165 I HN 0.094 nan 8.210 nan 0.000 0.571 166 T N 6.306 120.862 114.554 0.004 0.000 2.753 166 T HA 0.420 4.770 4.350 -0.000 0.000 0.297 166 T C -0.082 174.543 174.700 -0.125 0.000 0.981 166 T CA -0.553 61.508 62.100 -0.065 0.000 0.956 166 T CB 0.957 69.802 68.868 -0.039 0.000 0.936 166 T HN 0.215 nan 8.240 nan 0.000 0.463 167 V N 3.701 123.427 119.914 -0.315 0.000 2.547 167 V HA 0.572 4.691 4.120 -0.000 0.000 0.299 167 V C 0.395 176.438 176.094 -0.085 0.000 1.040 167 V CA -0.794 61.381 62.300 -0.207 0.000 0.913 167 V CB 1.916 33.569 31.823 -0.282 0.000 0.992 167 V HN 0.932 nan 8.190 nan 0.000 0.449 168 T N 4.976 119.554 114.554 0.040 0.000 2.855 168 T HA 0.672 5.022 4.350 -0.000 0.000 0.281 168 T C -0.837 173.812 174.700 -0.086 0.000 1.007 168 T CA -0.375 61.721 62.100 -0.007 0.000 1.009 168 T CB 1.716 70.575 68.868 -0.015 0.000 0.983 168 T HN 0.436 nan 8.240 nan 0.000 0.455 169 L N 2.939 123.969 121.223 -0.323 0.000 2.333 169 L HA 0.655 4.994 4.340 -0.000 0.000 0.280 169 L C -0.823 175.909 176.870 -0.230 0.000 1.004 169 L CA -0.245 54.328 54.840 -0.445 0.000 0.820 169 L CB 0.950 42.364 42.059 -1.075 0.000 1.247 169 L HN 0.541 nan 8.230 nan 0.000 0.416 170 K N 3.955 124.284 120.400 -0.120 0.000 2.385 170 K HA 0.538 4.857 4.320 -0.000 0.000 0.248 170 K C -1.324 175.265 176.600 -0.018 0.000 0.955 170 K CA -1.023 55.228 56.287 -0.060 0.000 0.816 170 K CB 2.345 34.830 32.500 -0.026 0.000 1.250 170 K HN 0.360 nan 8.250 nan 0.000 0.434 171 K N 2.753 123.152 120.400 -0.002 0.000 2.323 171 K HA 0.246 4.566 4.320 -0.000 0.000 0.259 171 K C -1.091 175.555 176.600 0.076 0.000 0.947 171 K CA -0.613 55.703 56.287 0.048 0.000 0.819 171 K CB 0.842 33.363 32.500 0.035 0.000 1.109 171 K HN 0.510 nan 8.250 nan 0.000 0.429 172 F N 6.848 126.794 119.950 -0.006 0.000 2.607 172 F HA 0.039 4.565 4.527 -0.001 0.000 0.374 172 F C -1.520 174.279 175.800 -0.002 0.000 1.104 172 F CA -0.584 57.412 58.000 -0.006 0.000 1.296 172 F CB 0.980 39.975 39.000 -0.007 0.000 1.085 172 F HN 0.543 nan 8.300 nan 0.000 0.584 173 P HA 0.058 nan 4.420 nan 0.000 0.279 173 P C 0.128 177.123 177.300 -0.508 0.000 1.237 173 P CA 0.291 62.670 63.100 -1.202 0.000 0.888 173 P CB 0.463 31.006 31.700 -1.929 0.000 1.324 174 L N -2.804 118.242 121.223 -0.295 0.000 2.769 174 L HA 0.542 4.881 4.340 -0.000 0.000 0.240 174 L C -0.274 176.534 176.870 -0.103 0.000 1.163 174 L CA -0.260 54.476 54.840 -0.173 0.000 0.962 174 L CB -1.246 40.730 42.059 -0.138 0.000 1.258 174 L HN -0.287 nan 8.230 nan 0.000 0.513 175 D N 0.104 120.452 120.400 -0.087 0.000 2.340 175 D HA 0.567 5.207 4.640 -0.000 0.000 0.240 175 D C -0.487 175.784 176.300 -0.048 0.000 1.001 175 D CA -0.031 53.938 54.000 -0.052 0.000 0.888 175 D CB 2.437 43.220 40.800 -0.029 0.000 1.310 175 D HN -0.119 nan 8.370 nan 0.000 0.474 176 T N 1.629 116.155 114.554 -0.046 0.000 2.840 176 T HA 0.274 4.624 4.350 -0.000 0.000 0.287 176 T C -0.521 174.143 174.700 -0.061 0.000 0.991 176 T CA -0.550 61.516 62.100 -0.057 0.000 0.964 176 T CB 0.741 69.581 68.868 -0.046 0.000 0.954 176 T HN -0.005 nan 8.240 nan 0.000 0.438 177 L N 5.248 126.413 121.223 -0.097 0.000 2.278 177 L HA 0.433 4.773 4.340 -0.000 0.000 0.287 177 L C -0.036 176.787 176.870 -0.078 0.000 1.072 177 L CA -0.388 54.396 54.840 -0.095 0.000 0.819 177 L CB 0.396 42.367 42.059 -0.148 0.000 1.176 177 L HN 0.566 nan 8.230 nan 0.000 0.435 178 I N 6.133 126.691 120.570 -0.019 0.000 2.304 178 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 178 I C -2.004 174.153 176.117 0.068 0.000 1.018 178 I CA -2.030 59.282 61.300 0.019 0.000 1.260 178 I CB 1.059 39.069 38.000 0.016 0.000 1.390 178 I HN 0.323 nan 8.210 nan 0.000 0.475 179 P HA 0.112 nan 4.420 nan 0.000 0.271 179 P C 0.045 177.417 177.300 0.120 0.000 1.226 179 P CA 0.004 63.213 63.100 0.182 0.000 0.765 179 P CB 0.558 32.430 31.700 0.287 0.000 0.835 180 D N 1.857 122.316 120.400 0.100 0.000 2.398 180 D HA 0.107 4.747 4.640 -0.000 0.000 0.210 180 D C 1.383 177.725 176.300 0.069 0.000 1.094 180 D CA 0.260 54.303 54.000 0.070 0.000 0.839 180 D CB -0.280 40.550 40.800 0.050 0.000 0.963 180 D HN 0.526 nan 8.370 nan 0.000 0.506 181 G N 0.643 109.496 108.800 0.088 0.000 2.253 181 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.251 181 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.251 181 G C 0.976 175.910 174.900 0.057 0.000 0.998 181 G CA 0.716 45.860 45.100 0.073 0.000 0.621 181 G HN 0.485 nan 8.290 nan 0.000 0.524 182 K N -0.780 119.653 120.400 0.054 0.000 3.233 182 K HA 0.428 4.747 4.320 -0.000 0.000 0.241 182 K C 2.185 178.812 176.600 0.045 0.000 1.172 182 K CA 0.006 56.318 56.287 0.041 0.000 1.272 182 K CB 0.051 32.569 32.500 0.030 0.000 1.914 182 K HN 0.048 nan 8.250 nan 0.000 0.454 183 R N 0.791 121.316 120.500 0.041 0.000 2.091 183 R HA -0.012 4.327 4.340 -0.000 0.000 0.238 183 R C -0.033 176.306 176.300 0.064 0.000 1.136 183 R CA 1.211 57.334 56.100 0.039 0.000 0.959 183 R CB -0.067 30.247 30.300 0.023 0.000 0.856 183 R HN 0.180 nan 8.270 nan 0.000 0.437 184 I N 1.059 121.682 120.570 0.088 0.000 2.389 184 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 184 I C -1.002 175.225 176.117 0.184 0.000 0.999 184 I CA -0.523 60.865 61.300 0.146 0.000 1.129 184 I CB 1.978 40.069 38.000 0.152 0.000 1.288 184 I HN -0.065 nan 8.210 nan 0.000 0.444 185 I N 5.273 125.970 120.570 0.211 0.000 2.545 185 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 185 I C -0.749 175.516 176.117 0.247 0.000 1.040 185 I CA -0.373 61.043 61.300 0.194 0.000 1.068 185 I CB 1.745 39.802 38.000 0.095 0.000 1.251 185 I HN 0.614 nan 8.210 nan 0.000 0.424 186 W N 5.618 126.894 121.300 -0.039 0.000 2.375 186 W HA 0.465 5.125 4.660 -0.000 0.000 0.336 186 W C -1.017 175.394 176.519 -0.180 0.000 1.160 186 W CA -0.216 56.987 57.345 -0.236 0.000 1.266 186 W CB 1.448 30.790 29.460 -0.196 0.000 1.195 186 W HN 0.535 nan 8.180 nan 0.000 0.599 187 D N 2.368 121.942 120.400 -1.377 0.000 2.474 187 D HA 0.034 4.674 4.640 -0.000 0.000 0.234 187 D C 0.489 175.921 176.300 -1.447 0.000 1.323 187 D CA -0.298 53.041 54.000 -1.103 0.000 0.915 187 D CB 0.696 41.180 40.800 -0.527 0.000 1.487 187 D HN 0.288 nan 8.370 nan 0.000 0.524 188 S N 2.019 116.800 115.700 -1.533 0.000 2.448 188 S HA -0.273 4.197 4.470 -0.000 0.000 0.247 188 S C 1.598 175.929 174.600 -0.449 0.000 1.033 188 S CA 1.233 58.929 58.200 -0.840 0.000 1.003 188 S CB -0.042 62.980 63.200 -0.297 0.000 0.786 188 S HN 0.567 nan 8.310 nan 0.000 0.495 189 R N -0.016 120.233 120.500 -0.418 0.000 2.282 189 R HA 0.290 4.630 4.340 -0.000 0.000 0.195 189 R C 2.109 178.296 176.300 -0.188 0.000 0.909 189 R CA 0.314 56.277 56.100 -0.229 0.000 1.039 189 R CB 0.163 30.354 30.300 -0.181 0.000 1.015 189 R HN 0.287 nan 8.270 nan 0.000 0.513 190 K N -0.694 119.547 120.400 -0.265 0.000 2.290 190 K HA 0.296 4.616 4.320 -0.000 0.000 0.225 190 K C 0.779 177.297 176.600 -0.135 0.000 1.060 190 K CA 0.795 56.983 56.287 -0.166 0.000 0.903 190 K CB 0.905 33.310 32.500 -0.159 0.000 1.158 190 K HN 0.196 nan 8.250 nan 0.000 0.460 191 G N 0.136 108.784 108.800 -0.253 0.000 2.384 191 G HA2 0.035 3.995 3.960 -0.000 0.000 0.150 191 G HA3 0.035 3.995 3.960 -0.000 0.000 0.150 191 G C -1.580 173.308 174.900 -0.021 0.000 1.269 191 G CA -0.909 44.175 45.100 -0.027 0.000 1.094 191 G HN 0.062 nan 8.290 nan 0.000 0.467 192 F N 0.854 121.006 119.950 0.336 0.000 2.408 192 F HA 0.739 5.266 4.527 -0.000 0.000 0.344 192 F C 0.344 176.224 175.800 0.135 0.000 1.112 192 F CA -0.375 57.806 58.000 0.302 0.000 1.096 192 F CB 1.677 40.835 39.000 0.262 0.000 1.129 192 F HN 0.206 nan 8.300 nan 0.000 0.486 193 I N 5.023 125.746 120.570 0.256 0.000 2.382 193 I HA 0.362 4.531 4.170 -0.000 0.000 0.286 193 I C -0.844 175.358 176.117 0.141 0.000 1.002 193 I CA -0.247 61.138 61.300 0.141 0.000 1.135 193 I CB 1.111 39.150 38.000 0.065 0.000 1.288 193 I HN 0.297 nan 8.210 nan 0.000 0.448 194 I N 5.363 125.999 120.570 0.110 0.000 2.362 194 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 194 I C 0.251 176.397 176.117 0.047 0.000 0.994 194 I CA -0.191 61.157 61.300 0.081 0.000 1.158 194 I CB 1.702 39.742 38.000 0.067 0.000 1.315 194 I HN 0.589 nan 8.210 nan 0.000 0.451 195 S N 5.055 120.777 115.700 0.037 0.000 2.480 195 S HA 0.465 4.935 4.470 -0.000 0.000 0.286 195 S C 0.094 174.699 174.600 0.009 0.000 1.180 195 S CA -0.622 57.590 58.200 0.020 0.000 1.075 195 S CB 0.572 63.783 63.200 0.019 0.000 0.996 195 S HN 0.767 nan 8.310 nan 0.000 0.487 196 N N 0.447 119.148 118.700 0.001 0.000 2.753 196 N HA -0.145 4.595 4.740 -0.000 0.000 0.252 196 N C -0.145 175.353 175.510 -0.021 0.000 1.071 196 N CA 0.452 53.496 53.050 -0.011 0.000 0.690 196 N CB -1.358 37.120 38.487 -0.015 0.000 0.906 196 N HN 1.052 nan 8.380 nan 0.000 0.552 197 A N 1.233 124.046 122.820 -0.012 0.000 2.505 197 A HA 0.303 4.623 4.320 -0.000 0.000 0.271 197 A C 1.328 178.887 177.584 -0.040 0.000 1.112 197 A CA 0.698 52.725 52.037 -0.016 0.000 0.781 197 A CB 0.123 19.125 19.000 0.003 0.000 1.059 197 A HN 0.485 nan 8.150 nan 0.000 0.508 198 T N 0.522 115.024 114.554 -0.087 0.000 2.793 198 T HA 0.286 4.636 4.350 -0.000 0.000 0.299 198 T C 1.164 175.798 174.700 -0.110 0.000 1.038 198 T CA 0.545 62.539 62.100 -0.177 0.000 0.948 198 T CB 0.028 68.683 68.868 -0.355 0.000 1.231 198 T HN 0.929 nan 8.240 nan 0.000 0.538 199 Y N 0.324 120.630 120.300 0.010 0.000 2.293 199 Y HA 0.209 4.759 4.550 -0.000 0.000 0.291 199 Y C 1.778 177.687 175.900 0.015 0.000 1.137 199 Y CA 0.547 58.654 58.100 0.012 0.000 1.202 199 Y CB -1.222 37.244 38.460 0.011 0.000 0.990 199 Y HN 0.556 nan 8.280 nan 0.000 0.537 200 K N 0.969 121.495 120.400 0.210 0.000 2.687 200 K HA -0.075 4.245 4.320 -0.000 0.000 0.197 200 K C 0.118 176.776 176.600 0.098 0.000 1.018 200 K CA 1.104 57.523 56.287 0.219 0.000 1.035 200 K CB -0.235 32.308 32.500 0.072 0.000 0.834 200 K HN 0.524 nan 8.250 nan 0.000 0.496 201 E N 0.004 120.255 120.200 0.086 0.000 2.633 201 E HA 0.173 4.522 4.350 -0.000 0.000 0.222 201 E C -0.328 176.314 176.600 0.070 0.000 0.899 201 E CA -0.171 56.263 56.400 0.056 0.000 1.292 201 E CB 0.623 30.338 29.700 0.025 0.000 1.257 201 E HN 0.147 nan 8.360 nan 0.000 0.626 202 I N 1.382 122.007 120.570 0.092 0.000 2.517 202 I HA 0.415 4.585 4.170 -0.000 0.000 0.285 202 I C 0.868 177.036 176.117 0.085 0.000 1.106 202 I CA 0.338 61.688 61.300 0.083 0.000 1.402 202 I CB 0.680 38.734 38.000 0.091 0.000 1.399 202 I HN 0.144 nan 8.210 nan 0.000 0.535 203 G N 5.304 114.148 108.800 0.073 0.000 2.373 203 G HA2 0.187 4.147 3.960 -0.000 0.000 0.250 203 G HA3 0.187 4.147 3.960 -0.000 0.000 0.250 203 G C -1.908 173.029 174.900 0.060 0.000 1.304 203 G CA -1.005 44.138 45.100 0.071 0.000 0.948 203 G HN 0.435 nan 8.290 nan 0.000 0.474 204 L N 1.052 122.314 121.223 0.065 0.000 2.264 204 L HA 0.807 5.147 4.340 -0.000 0.000 0.287 204 L C -0.666 176.256 176.870 0.086 0.000 1.039 204 L CA -0.532 54.335 54.840 0.045 0.000 0.829 204 L CB 0.302 42.348 42.059 -0.021 0.000 1.211 204 L HN 0.445 nan 8.230 nan 0.000 0.427 205 L N 4.404 125.680 121.223 0.088 0.000 2.334 205 L HA 0.734 5.073 4.340 -0.000 0.000 0.275 205 L C 0.185 177.106 176.870 0.085 0.000 1.036 205 L CA -0.133 54.761 54.840 0.090 0.000 0.807 205 L CB 2.028 44.146 42.059 0.099 0.000 1.231 205 L HN 0.511 nan 8.230 nan 0.000 0.438 206 T N 0.453 115.039 114.554 0.053 0.000 2.912 206 T HA 0.404 4.754 4.350 -0.000 0.000 0.299 206 T C -1.122 173.607 174.700 0.048 0.000 1.052 206 T CA -0.401 61.717 62.100 0.031 0.000 0.996 206 T CB 1.355 70.233 68.868 0.016 0.000 1.070 206 T HN 0.481 nan 8.240 nan 0.000 0.465 207 c N 2.812 121.471 118.600 0.098 0.000 2.329 207 c HA 0.657 5.226 4.570 -0.000 0.000 0.329 207 c C 0.317 174.577 174.090 0.283 0.000 1.275 207 c CA -0.696 55.771 56.329 0.229 0.000 1.726 207 c CB 0.080 42.858 42.510 0.446 0.000 2.291 207 c HN 0.856 nan 8.230 nan 0.000 0.514 208 E N 1.094 121.462 120.200 0.280 0.000 2.266 208 E HA 0.722 5.072 4.350 -0.000 0.000 0.268 208 E C -0.912 175.842 176.600 0.258 0.000 0.879 208 E CA -0.342 56.231 56.400 0.288 0.000 0.762 208 E CB 2.103 31.891 29.700 0.147 0.000 1.199 208 E HN 0.814 nan 8.360 nan 0.000 0.422 209 A N 1.741 124.728 122.820 0.278 0.000 2.488 209 A HA 0.600 4.920 4.320 -0.000 0.000 0.298 209 A C -0.930 176.774 177.584 0.200 0.000 1.044 209 A CA -0.743 51.376 52.037 0.138 0.000 0.693 209 A CB 1.780 20.748 19.000 -0.055 0.000 1.272 209 A HN 0.442 nan 8.150 nan 0.000 0.402 210 T N 1.737 116.368 114.554 0.130 0.000 2.770 210 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 210 T C -0.731 174.058 174.700 0.149 0.000 0.997 210 T CA -0.298 61.880 62.100 0.129 0.000 0.949 210 T CB 0.860 69.763 68.868 0.058 0.000 0.941 210 T HN 0.528 nan 8.240 nan 0.000 0.457 211 V N 5.036 125.106 119.914 0.259 0.000 2.349 211 V HA 0.411 4.530 4.120 -0.000 0.000 0.284 211 V C 0.016 176.237 176.094 0.212 0.000 1.014 211 V CA -0.878 61.553 62.300 0.217 0.000 0.826 211 V CB 0.871 32.816 31.823 0.202 0.000 1.009 211 V HN 0.969 nan 8.190 nan 0.000 0.431 212 N N 4.318 123.092 118.700 0.123 0.000 2.791 212 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 212 N C 1.137 176.710 175.510 0.105 0.000 1.082 212 N CA 1.372 54.484 53.050 0.102 0.000 0.680 212 N CB -1.007 37.546 38.487 0.110 0.000 0.918 212 N HN 1.421 nan 8.380 nan 0.000 0.555 213 G N -0.554 108.288 108.800 0.069 0.000 2.205 213 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.269 213 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.269 213 G C -0.083 174.818 174.900 0.001 0.000 0.977 213 G CA 1.126 46.243 45.100 0.029 0.000 0.652 213 G HN 0.816 nan 8.290 nan 0.000 0.539 214 H N -0.712 118.316 119.070 -0.069 0.000 2.459 214 H HA 0.609 5.165 4.556 -0.000 0.000 0.332 214 H C -0.299 174.833 175.328 -0.327 0.000 1.094 214 H CA -0.677 55.236 56.048 -0.226 0.000 1.224 214 H CB 1.506 31.093 29.762 -0.291 0.000 1.449 214 H HN 0.236 nan 8.280 nan 0.000 0.484 215 L N 6.211 127.299 121.223 -0.225 0.000 2.282 215 L HA 0.336 4.675 4.340 -0.000 0.000 0.288 215 L C -1.436 175.376 176.870 -0.097 0.000 1.033 215 L CA -0.380 54.406 54.840 -0.089 0.000 0.807 215 L CB 0.292 42.320 42.059 -0.051 0.000 1.209 215 L HN 0.490 nan 8.230 nan 0.000 0.423 216 Y N 3.713 124.172 120.300 0.266 0.000 2.549 216 Y HA 0.707 5.257 4.550 -0.000 0.000 0.339 216 Y C -0.479 175.661 175.900 0.401 0.000 1.053 216 Y CA -0.804 57.498 58.100 0.336 0.000 1.105 216 Y CB 1.787 40.481 38.460 0.389 0.000 1.258 216 Y HN 0.472 nan 8.280 nan 0.000 0.478 217 K N -0.827 119.832 120.400 0.431 0.000 2.557 217 K HA 0.723 5.042 4.320 -0.000 0.000 0.261 217 K C -1.861 174.607 176.600 -0.219 0.000 0.932 217 K CA -1.034 55.337 56.287 0.139 0.000 0.829 217 K CB 1.871 34.430 32.500 0.099 0.000 1.358 217 K HN 0.501 nan 8.250 nan 0.000 0.430 218 T N 0.666 114.941 114.554 -0.465 0.000 2.848 218 T HA 0.447 4.797 4.350 -0.000 0.000 0.285 218 T C -0.786 173.626 174.700 -0.480 0.000 0.995 218 T CA -1.099 60.680 62.100 -0.536 0.000 0.970 218 T CB 0.829 69.255 68.868 -0.737 0.000 0.976 218 T HN 0.533 nan 8.240 nan 0.000 0.441 219 N N 1.800 120.230 118.700 -0.449 0.000 2.405 219 N HA 0.461 5.201 4.740 -0.000 0.000 0.299 219 N C -1.345 173.812 175.510 -0.589 0.000 1.075 219 N CA -0.537 52.291 53.050 -0.371 0.000 0.884 219 N CB 1.831 40.212 38.487 -0.176 0.000 1.194 219 N HN 0.606 nan 8.380 nan 0.000 0.491 220 Y N 0.100 120.384 120.300 -0.026 0.000 2.499 220 Y HA 0.471 5.020 4.550 -0.001 0.000 0.347 220 Y C -0.171 175.698 175.900 -0.053 0.000 0.987 220 Y CA -0.908 57.158 58.100 -0.056 0.000 1.044 220 Y CB 2.511 40.959 38.460 -0.021 0.000 1.245 220 Y HN 0.199 nan 8.280 nan 0.000 0.461 221 L N 3.336 124.608 121.223 0.081 0.000 2.345 221 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 221 L C -0.385 176.497 176.870 0.020 0.000 0.999 221 L CA -0.671 54.181 54.840 0.020 0.000 0.849 221 L CB 1.224 43.258 42.059 -0.041 0.000 1.220 221 L HN 0.792 nan 8.230 nan 0.000 0.422 222 T N -0.697 113.883 114.554 0.043 0.000 2.752 222 T HA 0.162 4.512 4.350 -0.000 0.000 0.295 222 T C -0.307 174.434 174.700 0.069 0.000 0.923 222 T CA -0.299 61.823 62.100 0.038 0.000 1.112 222 T CB 0.498 69.392 68.868 0.044 0.000 0.884 222 T HN 0.501 nan 8.240 nan 0.000 0.525 223 H N 3.396 122.416 119.070 -0.083 0.000 2.718 223 H HA 0.401 4.957 4.556 -0.001 0.000 0.295 223 H C 0.169 175.495 175.328 -0.003 0.000 1.051 223 H CA -1.070 54.937 56.048 -0.068 0.000 1.260 223 H CB 0.649 30.320 29.762 -0.152 0.000 1.403 223 H HN 0.817 nan 8.280 nan 0.000 0.488 224 R N 4.763 125.117 120.500 -0.244 0.000 2.288 224 R HA 0.163 4.503 4.340 -0.000 0.000 0.330 224 R C -0.330 175.714 176.300 -0.428 0.000 1.069 224 R CA -0.439 55.523 56.100 -0.231 0.000 0.941 224 R CB 0.347 30.599 30.300 -0.081 0.000 0.998 224 R HN 0.666 nan 8.270 nan 0.000 0.452 225 Q N 0.000 119.572 119.800 -0.380 0.000 2.315 225 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 225 Q CA 0.000 55.633 55.803 -0.284 0.000 1.022 225 Q CB 0.000 28.677 28.738 -0.102 0.000 1.108 225 Q HN 0.000 nan 8.270 nan 0.000 0.481