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_E 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 0.000 175.490 175.510 -0.033 0.000 1.280 130 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 130 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 131 K N 0.981 121.354 120.400 -0.045 0.000 2.324 131 K HA 0.532 4.852 4.320 0.000 0.000 0.253 131 K C -1.411 175.121 176.600 -0.112 0.000 0.932 131 K CA -0.610 55.644 56.287 -0.056 0.000 0.799 131 K CB 1.339 33.824 32.500 -0.025 0.000 1.154 131 K HN -0.068 nan 8.250 nan 0.000 0.425 132 I N 3.389 123.848 120.570 -0.183 0.000 2.416 132 I HA 0.130 4.301 4.170 0.000 0.000 0.288 132 I C -0.293 175.733 176.117 -0.151 0.000 1.051 132 I CA 0.083 61.209 61.300 -0.290 0.000 1.375 132 I CB 0.709 38.293 38.000 -0.693 0.000 1.407 132 I HN 0.577 nan 8.210 nan 0.000 0.516 133 N N 6.100 124.733 118.700 -0.112 0.000 2.527 133 N HA 0.291 5.031 4.740 0.000 0.000 0.236 133 N C 0.283 175.776 175.510 -0.028 0.000 0.999 133 N CA -0.290 52.733 53.050 -0.045 0.000 0.935 133 N CB 0.549 39.018 38.487 -0.031 0.000 1.132 133 N HN 0.589 nan 8.380 nan 0.000 0.511 134 L N 2.388 123.618 121.223 0.012 0.000 2.599 134 L HA 0.135 4.475 4.340 0.000 0.000 0.230 134 L C 1.112 178.018 176.870 0.059 0.000 1.141 134 L CA 0.150 55.020 54.840 0.051 0.000 0.877 134 L CB -0.247 41.890 42.059 0.130 0.000 1.009 134 L HN 0.650 nan 8.230 nan 0.000 0.447 135 N N 0.221 118.943 118.700 0.038 0.000 2.405 135 N HA 0.004 4.744 4.740 0.000 0.000 0.175 135 N C 0.253 175.776 175.510 0.023 0.000 1.051 135 N CA 0.099 53.170 53.050 0.034 0.000 0.899 135 N CB 0.386 38.890 38.487 0.029 0.000 1.000 135 N HN 0.321 nan 8.380 nan 0.000 0.451 136 K N 2.755 123.163 120.400 0.013 0.000 2.484 136 K HA 0.089 4.410 4.320 0.000 0.000 0.280 136 K C -2.081 174.527 176.600 0.012 0.000 1.013 136 K CA -0.857 55.434 56.287 0.007 0.000 1.029 136 K CB 0.241 32.737 32.500 -0.005 0.000 0.902 136 K HN 0.111 nan 8.250 nan 0.000 0.481 137 P HA 0.100 nan 4.420 nan 0.000 0.274 137 P C -0.198 177.109 177.300 0.012 0.000 1.256 137 P CA -0.354 62.755 63.100 0.015 0.000 0.795 137 P CB 0.551 32.258 31.700 0.012 0.000 1.038 138 I N 1.076 121.655 120.570 0.016 0.000 2.587 138 I HA 0.028 4.198 4.170 0.000 0.000 0.284 138 I C 0.557 176.679 176.117 0.010 0.000 1.134 138 I CA 0.120 61.429 61.300 0.015 0.000 1.410 138 I CB -0.051 37.960 38.000 0.019 0.000 1.392 138 I HN 0.056 nan 8.210 nan 0.000 0.545 139 I N 6.891 127.465 120.570 0.007 0.000 2.321 139 I HA 0.164 4.334 4.170 0.000 0.000 0.291 139 I C 0.623 176.743 176.117 0.005 0.000 0.998 139 I CA -0.382 60.920 61.300 0.004 0.000 1.227 139 I CB 0.932 38.932 38.000 0.000 0.000 1.368 139 I HN 0.645 nan 8.210 nan 0.000 0.466 140 E N 5.485 125.688 120.200 0.006 0.000 2.529 140 E HA -0.144 4.206 4.350 0.000 0.000 0.259 140 E C -0.018 176.584 176.600 0.004 0.000 0.966 140 E CA 0.229 56.633 56.400 0.006 0.000 0.937 140 E CB 0.465 30.169 29.700 0.006 0.000 0.923 140 E HN 0.563 nan 8.360 nan 0.000 0.468 141 N N 3.738 122.441 118.700 0.005 0.000 2.406 141 N HA 0.045 4.785 4.740 0.000 0.000 0.251 141 N C 0.084 175.596 175.510 0.003 0.000 1.069 141 N CA -0.243 52.808 53.050 0.001 0.000 0.947 141 N CB 0.448 38.936 38.487 0.000 0.000 1.111 141 N HN 0.354 nan 8.380 nan 0.000 0.497 142 K N 1.341 121.741 120.400 -0.001 0.000 2.358 142 K HA 0.053 4.373 4.320 0.000 0.000 0.197 142 K C -0.006 176.593 176.600 -0.002 0.000 1.025 142 K CA -0.341 55.946 56.287 -0.000 0.000 1.104 142 K CB 0.137 32.636 32.500 -0.002 0.000 0.855 142 K HN 0.458 nan 8.250 nan 0.000 0.531 143 N N 1.864 120.561 118.700 -0.005 0.000 2.483 143 N HA -0.017 4.723 4.740 0.000 0.000 0.264 143 N C -0.518 174.992 175.510 0.001 0.000 1.197 143 N CA 0.489 53.535 53.050 -0.006 0.000 0.927 143 N CB 0.500 38.978 38.487 -0.014 0.000 1.065 143 N HN 0.053 nan 8.380 nan 0.000 0.461 144 N N 1.180 119.879 118.700 -0.001 0.000 2.241 144 N HA 0.164 4.904 4.740 0.000 0.000 0.238 144 N C -1.388 174.119 175.510 -0.005 0.000 1.244 144 N CA -0.249 52.801 53.050 0.001 0.000 0.880 144 N CB 0.992 39.475 38.487 -0.005 0.000 1.179 144 N HN 0.159 nan 8.380 nan 0.000 0.513 145 V N 1.458 121.369 119.914 -0.005 0.000 2.294 145 V HA 0.210 4.330 4.120 0.000 0.000 0.272 145 V C -0.346 175.746 176.094 -0.003 0.000 1.027 145 V CA -0.951 61.344 62.300 -0.008 0.000 0.823 145 V CB 0.684 32.501 31.823 -0.010 0.000 1.030 145 V HN 0.160 nan 8.190 nan 0.000 0.457 146 D N 3.058 123.459 120.400 0.002 0.000 2.472 146 D HA 0.140 4.780 4.640 0.000 0.000 0.237 146 D C 0.470 176.774 176.300 0.008 0.000 1.141 146 D CA 0.261 54.269 54.000 0.014 0.000 0.875 146 D CB 1.680 42.491 40.800 0.017 0.000 1.192 146 D HN 0.493 nan 8.370 nan 0.000 0.450 147 V N 0.043 119.965 119.914 0.013 0.000 3.083 147 V HA 0.369 4.489 4.120 0.000 0.000 0.306 147 V C 0.592 176.711 176.094 0.042 0.000 1.077 147 V CA -0.855 61.458 62.300 0.020 0.000 1.073 147 V CB 1.186 33.016 31.823 0.012 0.000 1.081 147 V HN 0.611 nan 8.190 nan 0.000 0.474 148 S N 2.355 118.081 115.700 0.045 0.000 2.573 148 S HA 0.205 4.675 4.470 0.000 0.000 0.277 148 S C 0.924 175.580 174.600 0.093 0.000 1.346 148 S CA 0.161 58.393 58.200 0.053 0.000 1.034 148 S CB 0.115 63.341 63.200 0.044 0.000 0.879 148 S HN 0.719 nan 8.310 nan 0.000 0.528 149 I N 1.770 122.392 120.570 0.087 0.000 2.226 149 I HA -0.197 3.973 4.170 0.000 0.000 0.245 149 I C 2.648 178.861 176.117 0.159 0.000 1.100 149 I CA 1.482 62.862 61.300 0.132 0.000 1.374 149 I CB -0.378 37.674 38.000 0.086 0.000 1.057 149 I HN 0.783 nan 8.210 nan 0.000 0.413 150 K N 0.271 120.732 120.400 0.102 0.000 2.059 150 K HA -0.268 4.053 4.320 0.000 0.000 0.212 150 K C 2.300 178.956 176.600 0.094 0.000 1.050 150 K CA 1.708 58.046 56.287 0.085 0.000 0.927 150 K CB -0.237 32.297 32.500 0.057 0.000 0.714 150 K HN 0.194 nan 8.250 nan 0.000 0.447 151 R N -0.484 120.076 120.500 0.101 0.000 2.115 151 R HA -0.128 4.212 4.340 0.000 0.000 0.226 151 R C 2.214 178.596 176.300 0.137 0.000 1.100 151 R CA 1.019 57.178 56.100 0.099 0.000 0.980 151 R CB -0.214 30.130 30.300 0.074 0.000 0.875 151 R HN 0.255 nan 8.270 nan 0.000 0.445 152 Y N 1.386 121.718 120.300 0.053 0.000 2.114 152 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 152 Y C 1.700 177.676 175.900 0.126 0.000 1.143 152 Y CA 1.843 59.985 58.100 0.070 0.000 1.135 152 Y CB -0.311 38.170 38.460 0.037 0.000 0.980 152 Y HN 0.067 nan 8.280 nan 0.000 0.499 153 N N 0.649 119.386 118.700 0.062 0.000 2.120 153 N HA -0.215 4.525 4.740 0.000 0.000 0.188 153 N C 1.634 177.101 175.510 -0.071 0.000 1.024 153 N CA 1.645 54.674 53.050 -0.034 0.000 0.852 153 N CB -0.859 37.676 38.487 0.079 0.000 1.003 153 N HN 0.581 nan 8.380 nan 0.000 0.424 154 N N 0.232 118.930 118.700 -0.004 0.000 2.142 154 N HA -0.127 4.613 4.740 0.000 0.000 0.186 154 N C 1.638 177.133 175.510 -0.025 0.000 1.023 154 N CA 0.693 53.737 53.050 -0.010 0.000 0.852 154 N CB -0.381 38.119 38.487 0.022 0.000 0.998 154 N HN 0.172 nan 8.380 nan 0.000 0.424 155 F N 0.531 120.399 119.950 -0.138 0.000 2.126 155 F HA -0.129 4.398 4.527 0.000 0.000 0.299 155 F C 1.933 177.601 175.800 -0.219 0.000 1.096 155 F CA 1.161 59.068 58.000 -0.155 0.000 1.255 155 F CB -0.364 38.551 39.000 -0.142 0.000 0.997 155 F HN -0.065 nan 8.300 nan 0.000 0.479 156 V N 0.308 120.076 119.914 -0.244 0.000 2.490 156 V HA -0.275 3.845 4.120 0.000 0.000 0.250 156 V C 2.025 177.923 176.094 -0.326 0.000 1.061 156 V CA 2.088 64.183 62.300 -0.342 0.000 1.064 156 V CB -0.679 30.910 31.823 -0.390 0.000 0.670 156 V HN 0.324 nan 8.190 nan 0.000 0.461 157 D N 0.085 120.333 120.400 -0.254 0.000 2.097 157 D HA -0.087 4.553 4.640 0.000 0.000 0.197 157 D C 2.081 178.237 176.300 -0.241 0.000 0.984 157 D CA 1.322 55.194 54.000 -0.213 0.000 0.826 157 D CB -0.106 40.614 40.800 -0.133 0.000 0.973 157 D HN 0.392 nan 8.370 nan 0.000 0.460 158 I N 1.181 121.595 120.570 -0.260 0.000 2.179 158 I HA -0.250 3.920 4.170 0.000 0.000 0.242 158 I C 2.508 178.439 176.117 -0.311 0.000 1.088 158 I CA 1.093 62.239 61.300 -0.257 0.000 1.357 158 I CB -0.234 37.617 38.000 -0.249 0.000 1.051 158 I HN -0.089 nan 8.210 nan 0.000 0.409 159 A N 0.851 123.380 122.820 -0.485 0.000 1.902 159 A HA -0.208 4.112 4.320 0.000 0.000 0.217 159 A C 2.402 179.819 177.584 -0.279 0.000 1.181 159 A CA 1.507 53.307 52.037 -0.395 0.000 0.623 159 A CB -0.581 18.109 19.000 -0.517 0.000 0.818 159 A HN 0.313 nan 8.150 nan 0.000 0.443 160 R N -0.585 119.702 120.500 -0.355 0.000 2.083 160 R HA -0.083 4.257 4.340 0.000 0.000 0.237 160 R C 2.067 178.183 176.300 -0.306 0.000 1.137 160 R CA 1.633 57.431 56.100 -0.502 0.000 0.951 160 R CB -0.521 29.240 30.300 -0.898 0.000 0.851 160 R HN 0.506 nan 8.270 nan 0.000 0.434 161 L N 0.104 121.199 121.223 -0.213 0.000 2.109 161 L HA -0.126 4.215 4.340 0.000 0.000 0.207 161 L C 2.362 179.221 176.870 -0.019 0.000 1.086 161 L CA 1.123 55.917 54.840 -0.077 0.000 0.760 161 L CB -0.339 41.678 42.059 -0.069 0.000 0.910 161 L HN 0.200 nan 8.230 nan 0.000 0.437 162 S N 0.129 115.816 115.700 -0.021 0.000 2.355 162 S HA -0.167 4.303 4.470 0.000 0.000 0.222 162 S C 1.940 176.566 174.600 0.044 0.000 1.031 162 S CA 1.164 59.420 58.200 0.093 0.000 0.993 162 S CB -0.236 63.095 63.200 0.218 0.000 0.859 162 S HN 0.339 nan 8.310 nan 0.000 0.453 163 I N 1.355 121.785 120.570 -0.233 0.000 2.546 163 I HA -0.176 3.995 4.170 0.000 0.000 0.255 163 I C 2.646 178.680 176.117 -0.139 0.000 1.163 163 I CA 0.931 61.830 61.300 -0.670 0.000 1.457 163 I CB -0.197 37.178 38.000 -1.042 0.000 1.092 163 I HN 0.385 nan 8.210 nan 0.000 0.434 164 Q N 0.917 120.717 119.800 0.000 0.000 2.046 164 Q HA -0.276 4.064 4.340 0.000 0.000 0.200 164 Q C 2.297 178.390 176.000 0.155 0.000 0.975 164 Q CA 1.427 57.300 55.803 0.117 0.000 0.836 164 Q CB -0.184 28.660 28.738 0.176 0.000 0.896 164 Q HN 0.184 nan 8.270 nan 0.000 0.428 165 K N 0.359 120.831 120.400 0.121 0.000 2.044 165 K HA -0.251 4.069 4.320 0.000 0.000 0.210 165 K C 2.051 178.750 176.600 0.166 0.000 1.049 165 K CA 1.918 58.278 56.287 0.123 0.000 0.927 165 K CB -0.622 31.940 32.500 0.103 0.000 0.713 165 K HN 0.510 nan 8.250 nan 0.000 0.443 166 H N -1.061 118.080 119.070 0.117 0.000 2.423 166 H HA -0.117 4.439 4.556 0.000 0.000 0.297 166 H C 1.905 177.340 175.328 0.177 0.000 1.075 166 H CA 1.419 57.571 56.048 0.173 0.000 1.342 166 H CB -0.099 29.805 29.762 0.237 0.000 1.395 166 H HN 0.184 nan 8.280 nan 0.000 0.530 167 F N 1.718 121.697 119.950 0.050 0.000 2.293 167 F HA -0.019 4.509 4.527 0.000 0.000 0.297 167 F C 2.166 177.877 175.800 -0.149 0.000 1.089 167 F CA 0.938 58.911 58.000 -0.046 0.000 1.377 167 F CB 0.053 39.061 39.000 0.013 0.000 1.051 167 F HN 0.109 nan 8.300 nan 0.000 0.511 168 E N -1.655 118.569 120.200 0.041 0.000 2.482 168 E HA -0.194 4.157 4.350 0.000 0.000 0.196 168 E C 0.979 177.514 176.600 -0.108 0.000 1.047 168 E CA 0.579 56.949 56.400 -0.050 0.000 0.869 168 E CB -0.109 29.636 29.700 0.075 0.000 0.836 168 E HN 0.495 nan 8.360 nan 0.000 0.520 169 H N -0.639 118.288 119.070 -0.239 0.000 2.705 169 H HA 0.152 4.708 4.556 0.000 0.000 0.269 169 H C 0.131 175.263 175.328 -0.327 0.000 0.998 169 H CA -0.258 55.654 56.048 -0.228 0.000 1.193 169 H CB 0.339 30.002 29.762 -0.166 0.000 1.485 169 H HN -0.072 nan 8.280 nan 0.000 0.521 170 L N 1.498 122.403 121.223 -0.529 0.000 2.473 170 L HA 0.109 4.449 4.340 0.000 0.000 0.268 170 L C 0.797 177.337 176.870 -0.549 0.000 1.215 170 L CA 0.351 54.819 54.840 -0.621 0.000 0.823 170 L CB 0.803 42.374 42.059 -0.812 0.000 1.099 170 L HN 0.400 nan 8.230 nan 0.000 0.483 171 S N 1.245 116.674 115.700 -0.452 0.000 2.645 171 S HA 0.197 4.667 4.470 0.000 0.000 0.266 171 S C 1.063 175.471 174.600 -0.320 0.000 1.258 171 S CA -0.415 57.588 58.200 -0.329 0.000 0.990 171 S CB 0.377 63.435 63.200 -0.237 0.000 0.967 171 S HN 0.575 nan 8.310 nan 0.000 0.556 172 N N 2.299 120.891 118.700 -0.180 0.000 2.037 172 N HA -0.196 4.544 4.740 0.000 0.000 0.196 172 N C 1.510 176.968 175.510 -0.086 0.000 1.034 172 N CA 2.111 55.118 53.050 -0.071 0.000 0.861 172 N CB -0.587 37.933 38.487 0.055 0.000 1.039 172 N HN 0.881 nan 8.380 nan 0.000 0.427 173 D N 0.084 120.431 120.400 -0.088 0.000 2.178 173 D HA -0.188 4.452 4.640 0.000 0.000 0.201 173 D C 1.372 177.602 176.300 -0.116 0.000 0.980 173 D CA 1.100 55.061 54.000 -0.066 0.000 0.842 173 D CB -0.428 40.341 40.800 -0.052 0.000 0.948 173 D HN 0.433 nan 8.370 nan 0.000 0.472 174 Q N 0.548 120.214 119.800 -0.224 0.000 2.123 174 Q HA -0.083 4.258 4.340 0.000 0.000 0.199 174 Q C 2.404 178.131 176.000 -0.456 0.000 0.966 174 Q CA 1.054 56.655 55.803 -0.338 0.000 0.845 174 Q CB -0.027 28.415 28.738 -0.493 0.000 0.907 174 Q HN 0.489 nan 8.270 nan 0.000 0.439 175 K N 0.454 120.511 120.400 -0.571 0.000 2.288 175 K HA -0.115 4.205 4.320 0.000 0.000 0.201 175 K C 1.154 177.523 176.600 -0.385 0.000 1.048 175 K CA 1.122 56.937 56.287 -0.787 0.000 0.956 175 K CB 0.079 31.679 32.500 -1.501 0.000 0.746 175 K HN 0.069 nan 8.250 nan 0.000 0.461 176 D N 1.973 122.248 120.400 -0.210 0.000 2.084 176 D HA -0.122 4.519 4.640 0.000 0.000 0.194 176 D C 1.976 178.261 176.300 -0.024 0.000 0.990 176 D CA 2.069 56.029 54.000 -0.066 0.000 0.826 176 D CB 0.175 40.997 40.800 0.037 0.000 0.971 176 D HN 0.429 nan 8.370 nan 0.000 0.453 177 S N -0.719 114.992 115.700 0.018 0.000 2.423 177 S HA -0.143 4.327 4.470 0.000 0.000 0.231 177 S C 1.596 176.253 174.600 0.096 0.000 1.014 177 S CA 0.893 59.136 58.200 0.071 0.000 0.965 177 S CB -0.346 62.911 63.200 0.097 0.000 0.785 177 S HN 0.299 nan 8.310 nan 0.000 0.495 178 H N 0.822 119.836 119.070 -0.094 0.000 2.595 178 H HA 0.336 4.892 4.556 0.000 0.000 0.265 178 H C 2.049 177.467 175.328 0.151 0.000 0.953 178 H CA 0.504 56.522 56.048 -0.049 0.000 1.197 178 H CB -0.259 29.299 29.762 -0.340 0.000 1.438 178 H HN 0.297 nan 8.280 nan 0.000 0.531 179 V N 0.567 120.591 119.914 0.185 0.000 2.282 179 V HA -0.253 3.867 4.120 0.000 0.000 0.249 179 V C 1.384 177.487 176.094 0.014 0.000 1.057 179 V CA 1.937 64.217 62.300 -0.033 0.000 1.032 179 V CB -0.278 31.430 31.823 -0.192 0.000 0.645 179 V HN 0.466 nan 8.190 nan 0.000 0.447 180 N N 0.037 118.763 118.700 0.043 0.000 2.235 180 N HA 0.118 4.858 4.740 0.000 0.000 0.209 180 N C 0.510 176.055 175.510 0.059 0.000 1.122 180 N CA -0.014 53.065 53.050 0.049 0.000 0.845 180 N CB -0.159 38.356 38.487 0.047 0.000 1.004 180 N HN 0.535 nan 8.380 nan 0.000 0.499 187 K N 0.444 120.881 120.400 0.061 0.000 2.103 187 K HA -0.094 4.226 4.320 0.000 0.000 0.207 187 K C 1.594 178.191 176.600 -0.004 0.000 1.048 187 K CA 1.290 57.602 56.287 0.042 0.000 0.930 187 K CB -0.305 32.243 32.500 0.080 0.000 0.716 187 K HN 0.173 nan 8.250 nan 0.000 0.444 188 F N 1.230 121.115 119.950 -0.107 0.000 2.146 188 F HA -0.171 4.356 4.527 0.000 0.000 0.298 188 F C 2.311 178.077 175.800 -0.058 0.000 1.096 188 F CA 0.851 58.768 58.000 -0.139 0.000 1.275 188 F CB -0.052 38.778 39.000 -0.284 0.000 1.008 188 F HN -0.289 nan 8.300 nan 0.000 0.480 189 V N -0.317 119.691 119.914 0.156 0.000 2.515 189 V HA -0.270 3.851 4.120 0.000 0.000 0.250 189 V C 2.077 178.272 176.094 0.169 0.000 1.058 189 V CA 1.794 64.222 62.300 0.213 0.000 1.064 189 V CB -0.595 31.348 31.823 0.200 0.000 0.675 189 V HN 0.367 nan 8.190 nan 0.000 0.461 190 Q N -0.020 119.818 119.800 0.063 0.000 2.083 190 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 190 Q C 2.428 178.423 176.000 -0.009 0.000 0.969 190 Q CA 1.502 57.318 55.803 0.023 0.000 0.838 190 Q CB -0.486 28.256 28.738 0.007 0.000 0.900 190 Q HN 0.686 nan 8.270 nan 0.000 0.436 191 G N 1.239 109.995 108.800 -0.072 0.000 2.421 191 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 191 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 191 G C 1.378 176.220 174.900 -0.096 0.000 1.171 191 G CA 0.473 45.497 45.100 -0.127 0.000 0.775 191 G HN 0.161 nan 8.290 nan 0.000 0.543 192 L N 0.600 121.775 121.223 -0.081 0.000 2.046 192 L HA -0.058 4.282 4.340 0.000 0.000 0.208 192 L C 2.993 179.987 176.870 0.207 0.000 1.077 192 L CA 1.788 56.646 54.840 0.030 0.000 0.747 192 L CB -0.857 41.219 42.059 0.027 0.000 0.896 192 L HN 0.329 nan 8.230 nan 0.000 0.432 193 Q N -1.071 118.862 119.800 0.223 0.000 2.135 193 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 193 Q C 2.129 178.153 176.000 0.040 0.000 0.981 193 Q CA 2.006 57.866 55.803 0.094 0.000 0.856 193 Q CB -0.114 28.600 28.738 -0.040 0.000 0.902 193 Q HN 0.629 nan 8.270 nan 0.000 0.425 194 E N 0.524 120.736 120.200 0.019 0.000 2.112 194 E HA -0.124 4.227 4.350 0.000 0.000 0.190 194 E C 1.388 177.988 176.600 -0.000 0.000 0.979 194 E CA 0.762 57.161 56.400 -0.003 0.000 0.814 194 E CB 0.092 29.782 29.700 -0.018 0.000 0.762 194 E HN 0.392 nan 8.360 nan 0.000 0.460 195 N N -0.044 118.655 118.700 -0.002 0.000 2.244 195 N HA -0.079 4.661 4.740 0.000 0.000 0.183 195 N C 1.266 176.785 175.510 0.016 0.000 1.016 195 N CA 0.651 53.698 53.050 -0.005 0.000 0.866 195 N CB 0.078 38.549 38.487 -0.027 0.000 0.980 195 N HN 0.068 nan 8.380 nan 0.000 0.430 196 R N 0.926 121.455 120.500 0.048 0.000 2.427 196 R HA 0.133 4.473 4.340 0.000 0.000 0.262 196 R C -0.129 176.200 176.300 0.048 0.000 0.943 196 R CA -0.132 56.006 56.100 0.064 0.000 1.081 196 R CB -0.145 30.233 30.300 0.130 0.000 1.166 196 R HN 0.223 nan 8.270 nan 0.000 0.534 197 N N 1.652 120.368 118.700 0.027 0.000 2.699 197 N HA -0.219 4.521 4.740 0.000 0.000 0.256 197 N C -0.961 174.550 175.510 0.002 0.000 0.993 197 N CA 0.507 53.562 53.050 0.009 0.000 0.759 197 N CB -0.511 37.980 38.487 0.006 0.000 0.906 197 N HN 0.353 nan 8.380 nan 0.000 0.541 198 I N 0.414 120.979 120.570 -0.010 0.000 2.509 198 I HA 0.241 4.411 4.170 0.000 0.000 0.293 198 I C -0.430 175.620 176.117 -0.111 0.000 1.020 198 I CA -0.607 60.658 61.300 -0.058 0.000 1.088 198 I CB 1.830 39.785 38.000 -0.076 0.000 1.267 198 I HN 0.076 nan 8.210 nan 0.000 0.430 199 S N 7.659 123.297 115.700 -0.103 0.000 2.667 199 S HA 0.495 4.965 4.470 0.000 0.000 0.304 199 S C -0.648 173.882 174.600 -0.116 0.000 1.135 199 S CA -0.646 57.493 58.200 -0.102 0.000 1.125 199 S CB 0.367 63.533 63.200 -0.056 0.000 0.996 199 S HN 0.461 nan 8.310 nan 0.000 0.474 200 L N 3.983 125.104 121.223 -0.170 0.000 2.466 200 L HA 0.475 4.815 4.340 0.000 0.000 0.257 200 L C 1.062 177.896 176.870 -0.060 0.000 1.189 200 L CA 0.376 55.136 54.840 -0.133 0.000 0.813 200 L CB 1.003 42.946 42.059 -0.192 0.000 1.118 200 L HN 0.819 nan 8.230 nan 0.000 0.471 201 S N 0.303 115.992 115.700 -0.017 0.000 2.652 201 S HA 0.275 4.745 4.470 0.000 0.000 0.270 201 S C 1.032 175.647 174.600 0.025 0.000 1.243 201 S CA -0.509 57.700 58.200 0.014 0.000 0.999 201 S CB 0.989 64.219 63.200 0.050 0.000 0.973 201 S HN 0.532 nan 8.310 nan 0.000 0.544 202 K N 0.481 120.904 120.400 0.038 0.000 2.052 202 K HA -0.282 4.039 4.320 0.000 0.000 0.215 202 K C 1.933 178.573 176.600 0.067 0.000 1.053 202 K CA 2.379 58.692 56.287 0.045 0.000 0.934 202 K CB -0.884 31.646 32.500 0.050 0.000 0.717 202 K HN 0.793 nan 8.250 nan 0.000 0.450 203 Y N 0.743 121.025 120.300 -0.031 0.000 2.242 203 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 203 Y C 1.955 177.825 175.900 -0.049 0.000 1.137 203 Y CA 1.710 59.785 58.100 -0.040 0.000 1.181 203 Y CB -0.076 38.351 38.460 -0.055 0.000 0.989 203 Y HN 0.235 nan 8.280 nan 0.000 0.527 204 Q N 0.102 119.813 119.800 -0.149 0.000 2.123 204 Q HA -0.198 4.142 4.340 0.000 0.000 0.199 204 Q C 2.244 178.222 176.000 -0.038 0.000 0.966 204 Q CA 1.612 57.279 55.803 -0.227 0.000 0.845 204 Q CB -0.136 28.562 28.738 -0.068 0.000 0.907 204 Q HN 0.669 nan 8.270 nan 0.000 0.439 205 E N 0.765 120.954 120.200 -0.020 0.000 2.031 205 E HA -0.221 4.129 4.350 0.000 0.000 0.193 205 E C 1.575 178.183 176.600 0.014 0.000 0.994 205 E CA 1.202 57.614 56.400 0.019 0.000 0.800 205 E CB 0.099 29.801 29.700 0.002 0.000 0.752 205 E HN 0.291 nan 8.360 nan 0.000 0.447 206 N N 1.008 119.689 118.700 -0.032 0.000 2.094 206 N HA -0.212 4.528 4.740 0.000 0.000 0.191 206 N C 1.665 177.143 175.510 -0.054 0.000 1.023 206 N CA 1.294 54.323 53.050 -0.036 0.000 0.857 206 N CB -0.348 38.116 38.487 -0.038 0.000 1.013 206 N HN 0.225 nan 8.380 nan 0.000 0.426 207 K N 0.682 120.999 120.400 -0.138 0.000 2.097 207 K HA 0.037 4.357 4.320 0.000 0.000 0.205 207 K C 1.907 178.558 176.600 0.085 0.000 1.050 207 K CA 1.062 57.279 56.287 -0.118 0.000 0.938 207 K CB -0.028 32.250 32.500 -0.370 0.000 0.718 207 K HN 0.119 nan 8.250 nan 0.000 0.442 208 A N 0.890 123.811 122.820 0.168 0.000 1.930 208 A HA 0.000 4.320 4.320 0.000 0.000 0.217 208 A C 1.218 178.859 177.584 0.095 0.000 1.175 208 A CA 0.749 52.897 52.037 0.185 0.000 0.627 208 A CB -0.381 18.770 19.000 0.252 0.000 0.815 208 A HN 0.121 nan 8.150 nan 0.000 0.443 212 L N 2.760 124.010 121.223 0.044 0.000 2.042 212 L HA -0.021 4.319 4.340 0.000 0.000 0.210 212 L C 2.584 179.473 176.870 0.031 0.000 1.076 212 L CA 1.882 56.728 54.840 0.009 0.000 0.749 212 L CB -0.936 41.083 42.059 -0.066 0.000 0.893 212 L HN 0.194 nan 8.230 nan 0.000 0.432 213 K N -1.434 118.990 120.400 0.040 0.000 2.032 213 K HA -0.266 4.054 4.320 0.000 0.000 0.209 213 K C 2.356 179.027 176.600 0.118 0.000 1.048 213 K CA 1.713 58.028 56.287 0.047 0.000 0.927 213 K CB -0.449 32.084 32.500 0.056 0.000 0.712 213 K HN 0.332 nan 8.250 nan 0.000 0.441 214 Y N 0.085 120.388 120.300 0.004 0.000 2.128 214 Y HA -0.360 4.190 4.550 0.000 0.000 0.284 214 Y C 2.596 178.500 175.900 0.006 0.000 1.154 214 Y CA 1.871 59.978 58.100 0.012 0.000 1.149 214 Y CB -0.132 38.347 38.460 0.031 0.000 0.976 214 Y HN 0.371 nan 8.280 nan 0.000 0.505 215 H N 0.167 119.216 119.070 -0.035 0.000 2.321 215 H HA -0.194 4.362 4.556 0.000 0.000 0.300 215 H C 2.056 177.269 175.328 -0.192 0.000 1.087 215 H CA 2.336 58.293 56.048 -0.151 0.000 1.319 215 H CB -0.499 29.193 29.762 -0.116 0.000 1.379 215 H HN 0.337 nan 8.280 nan 0.000 0.501 216 L N -0.017 121.049 121.223 -0.261 0.000 2.141 216 L HA -0.182 4.158 4.340 0.000 0.000 0.209 216 L C 2.497 179.144 176.870 -0.372 0.000 1.094 216 L CA 1.226 55.789 54.840 -0.462 0.000 0.763 216 L CB -0.389 41.356 42.059 -0.523 0.000 0.908 216 L HN 0.465 nan 8.230 nan 0.000 0.437 217 Q N 0.039 119.726 119.800 -0.188 0.000 2.084 217 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 217 Q C 2.110 178.060 176.000 -0.083 0.000 0.978 217 Q CA 1.477 57.251 55.803 -0.047 0.000 0.844 217 Q CB -0.008 28.744 28.738 0.024 0.000 0.898 217 Q HN 0.487 nan 8.270 nan 0.000 0.426 218 K N -0.158 120.099 120.400 -0.239 0.000 2.217 218 K HA -0.044 4.276 4.320 0.000 0.000 0.202 218 K C 2.011 178.493 176.600 -0.197 0.000 1.051 218 K CA 0.826 56.967 56.287 -0.243 0.000 0.952 218 K CB 0.145 32.436 32.500 -0.347 0.000 0.736 218 K HN 0.009 nan 8.250 nan 0.000 0.453 219 V N 0.597 120.344 119.914 -0.278 0.000 2.379 219 V HA -0.236 3.884 4.120 0.000 0.000 0.245 219 V C 1.997 178.164 176.094 0.121 0.000 1.044 219 V CA 1.451 63.660 62.300 -0.151 0.000 1.036 219 V CB -0.498 31.170 31.823 -0.258 0.000 0.664 219 V HN 0.242 nan 8.190 nan 0.000 0.453 220 Y N 1.530 121.814 120.300 -0.027 0.000 2.145 220 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 220 Y C 2.424 178.440 175.900 0.193 0.000 1.145 220 Y CA 1.206 59.435 58.100 0.215 0.000 1.148 220 Y CB -0.893 37.656 38.460 0.149 0.000 0.981 220 Y HN 0.159 nan 8.280 nan 0.000 0.507 221 A N 0.557 123.391 122.820 0.023 0.000 1.892 221 A HA -0.311 4.009 4.320 0.000 0.000 0.218 221 A C 2.378 179.924 177.584 -0.063 0.000 1.188 221 A CA 2.031 54.016 52.037 -0.086 0.000 0.631 221 A CB -1.244 17.718 19.000 -0.063 0.000 0.822 221 A HN 0.665 nan 8.150 nan 0.000 0.447 222 N N -1.344 117.353 118.700 -0.006 0.000 2.061 222 N HA -0.253 4.487 4.740 0.000 0.000 0.193 222 N C 1.818 177.345 175.510 0.029 0.000 1.030 222 N CA 2.194 55.247 53.050 0.005 0.000 0.856 222 N CB -0.384 38.116 38.487 0.021 0.000 1.023 222 N HN 0.646 nan 8.380 nan 0.000 0.424 223 Y N 1.565 121.858 120.300 -0.012 0.000 2.145 223 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 223 Y C 2.400 178.259 175.900 -0.067 0.000 1.145 223 Y CA 1.283 59.386 58.100 0.005 0.000 1.148 223 Y CB -0.616 37.914 38.460 0.117 0.000 0.981 223 Y HN 0.009 nan 8.280 nan 0.000 0.507 224 L N 0.365 121.325 121.223 -0.438 0.000 2.042 224 L HA -0.247 4.093 4.340 0.000 0.000 0.210 224 L C 2.764 179.413 176.870 -0.369 0.000 1.076 224 L CA 1.933 56.447 54.840 -0.544 0.000 0.749 224 L CB -0.886 40.914 42.059 -0.432 0.000 0.893 224 L HN 0.489 nan 8.230 nan 0.000 0.432 225 S N -1.586 113.970 115.700 -0.240 0.000 2.461 225 S HA -0.135 4.335 4.470 0.000 0.000 0.228 225 S C 1.830 176.338 174.600 -0.154 0.000 1.005 225 S CA 0.330 58.431 58.200 -0.166 0.000 0.942 225 S CB -0.072 63.062 63.200 -0.110 0.000 0.776 225 S HN 0.435 nan 8.310 nan 0.000 0.514 226 Q N 0.630 120.327 119.800 -0.172 0.000 2.119 226 Q HA 0.016 4.356 4.340 0.000 0.000 0.201 226 Q C 1.280 177.178 176.000 -0.169 0.000 0.972 226 Q CA 1.200 56.923 55.803 -0.134 0.000 0.847 226 Q CB -0.180 28.507 28.738 -0.084 0.000 0.903 226 Q HN 0.512 nan 8.270 nan 0.000 0.433 227 E N 1.135 121.163 120.200 -0.287 0.000 2.401 227 E HA -0.098 4.252 4.350 0.000 0.000 0.203 227 E C -0.937 175.560 176.600 -0.171 0.000 1.229 227 E CA 0.399 56.637 56.400 -0.269 0.000 1.000 227 E CB -0.095 29.327 29.700 -0.463 0.000 1.052 227 E HN 0.113 nan 8.360 nan 0.000 0.497 228 E N -0.479 119.643 120.200 -0.131 0.000 2.795 228 E HA 0.509 4.859 4.350 0.000 0.000 0.226 228 E C -0.484 176.075 176.600 -0.068 0.000 1.088 228 E CA -0.000 56.346 56.400 -0.089 0.000 0.812 228 E CB 0.917 30.567 29.700 -0.083 0.000 1.328 228 E HN 0.298 nan 8.360 nan 0.000 0.410 229 N N 0.000 118.666 118.700 -0.057 0.000 1.763 229 N HA 0.000 4.740 4.740 0.000 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