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_C 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 0.000 175.496 175.510 -0.024 0.000 1.280 130 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 130 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 131 K N 1.471 121.855 120.400 -0.027 0.000 2.318 131 K HA 0.473 4.793 4.320 0.001 0.000 0.249 131 K C -0.556 176.006 176.600 -0.062 0.000 0.942 131 K CA -0.738 55.535 56.287 -0.024 0.000 0.808 131 K CB 1.931 34.434 32.500 0.004 0.000 1.189 131 K HN 0.278 nan 8.250 nan 0.000 0.428 132 I N 0.449 120.955 120.570 -0.107 0.000 2.437 132 I HA 0.372 4.543 4.170 0.001 0.000 0.298 132 I C -0.303 175.755 176.117 -0.098 0.000 0.984 132 I CA -0.339 60.858 61.300 -0.172 0.000 1.214 132 I CB 1.308 39.064 38.000 -0.407 0.000 1.365 132 I HN 0.416 nan 8.210 nan 0.000 0.469 133 N N 5.968 124.623 118.700 -0.075 0.000 2.419 133 N HA 0.308 5.048 4.740 0.001 0.000 0.264 133 N C 0.008 175.509 175.510 -0.016 0.000 1.031 133 N CA -0.340 52.697 53.050 -0.022 0.000 0.951 133 N CB 1.404 39.883 38.487 -0.014 0.000 1.101 133 N HN 0.784 nan 8.380 nan 0.000 0.488 134 L N 2.731 123.976 121.223 0.035 0.000 2.640 134 L HA 0.213 4.553 4.340 0.001 0.000 0.230 134 L C 1.232 178.144 176.870 0.070 0.000 1.123 134 L CA -0.081 54.801 54.840 0.070 0.000 0.900 134 L CB 0.029 42.182 42.059 0.157 0.000 1.146 134 L HN 0.464 nan 8.230 nan 0.000 0.484 135 N N 0.666 119.396 118.700 0.052 0.000 2.422 135 N HA 0.004 4.744 4.740 0.001 0.000 0.181 135 N C 0.212 175.740 175.510 0.029 0.000 1.080 135 N CA 0.296 53.372 53.050 0.043 0.000 0.893 135 N CB 0.307 38.817 38.487 0.039 0.000 0.973 135 N HN 0.341 nan 8.380 nan 0.000 0.456 136 K N 2.436 122.849 120.400 0.021 0.000 2.298 136 K HA 0.197 4.518 4.320 0.001 0.000 0.280 136 K C -2.146 174.464 176.600 0.017 0.000 1.032 136 K CA -1.277 55.019 56.287 0.014 0.000 0.958 136 K CB 0.439 32.941 32.500 0.003 0.000 0.978 136 K HN 0.045 nan 8.250 nan 0.000 0.472 137 P HA 0.080 nan 4.420 nan 0.000 0.274 137 P C -0.223 177.085 177.300 0.014 0.000 1.237 137 P CA -0.278 62.832 63.100 0.017 0.000 0.793 137 P CB 0.520 32.228 31.700 0.014 0.000 0.977 138 I N 1.714 122.294 120.570 0.016 0.000 2.668 138 I HA -0.022 4.149 4.170 0.001 0.000 0.285 138 I C 0.811 176.934 176.117 0.010 0.000 1.168 138 I CA 0.510 61.819 61.300 0.014 0.000 1.424 138 I CB -0.280 37.730 38.000 0.018 0.000 1.377 138 I HN 0.152 nan 8.210 nan 0.000 0.560 139 I N 6.225 126.799 120.570 0.007 0.000 2.460 139 I HA 0.182 4.353 4.170 0.001 0.000 0.298 139 I C 0.570 176.690 176.117 0.004 0.000 0.989 139 I CA -0.616 60.686 61.300 0.004 0.000 1.173 139 I CB 1.364 39.364 38.000 0.001 0.000 1.338 139 I HN 0.549 nan 8.210 nan 0.000 0.456 140 E N 4.897 125.099 120.200 0.004 0.000 2.480 140 E HA -0.096 4.255 4.350 0.001 0.000 0.258 140 E C -0.200 176.401 176.600 0.002 0.000 0.984 140 E CA 0.084 56.487 56.400 0.004 0.000 0.930 140 E CB 0.357 30.060 29.700 0.004 0.000 0.936 140 E HN 0.506 nan 8.360 nan 0.000 0.466 141 N N 3.936 122.638 118.700 0.002 0.000 2.431 141 N HA -0.033 4.708 4.740 0.001 0.000 0.265 141 N C 0.460 175.970 175.510 -0.000 0.000 1.184 141 N CA -0.351 52.698 53.050 -0.002 0.000 0.943 141 N CB 0.423 38.908 38.487 -0.003 0.000 1.080 141 N HN 0.284 nan 8.380 nan 0.000 0.477 142 K N 1.543 121.940 120.400 -0.004 0.000 2.426 142 K HA 0.019 4.339 4.320 0.001 0.000 0.193 142 K C -0.160 176.437 176.600 -0.005 0.000 1.028 142 K CA 0.197 56.482 56.287 -0.004 0.000 1.047 142 K CB -0.419 32.078 32.500 -0.005 0.000 0.821 142 K HN 0.561 nan 8.250 nan 0.000 0.513 143 N N 1.032 119.729 118.700 -0.007 0.000 2.455 143 N HA 0.070 4.810 4.740 0.001 0.000 0.280 143 N C -0.406 175.104 175.510 -0.001 0.000 1.055 143 N CA 0.020 53.066 53.050 -0.008 0.000 0.961 143 N CB 0.607 39.085 38.487 -0.016 0.000 1.121 143 N HN -0.099 nan 8.380 nan 0.000 0.476 144 N N 1.277 119.975 118.700 -0.002 0.000 2.200 144 N HA 0.162 4.902 4.740 0.001 0.000 0.224 144 N C -1.217 174.290 175.510 -0.005 0.000 1.179 144 N CA -0.204 52.846 53.050 -0.000 0.000 0.877 144 N CB 0.978 39.460 38.487 -0.009 0.000 1.072 144 N HN 0.186 nan 8.380 nan 0.000 0.519 145 V N 1.626 121.537 119.914 -0.005 0.000 2.288 145 V HA 0.167 4.287 4.120 0.001 0.000 0.266 145 V C -0.271 175.822 176.094 -0.001 0.000 1.048 145 V CA -0.876 61.420 62.300 -0.007 0.000 0.842 145 V CB 0.264 32.082 31.823 -0.009 0.000 1.064 145 V HN 0.155 nan 8.190 nan 0.000 0.472 146 D N 3.070 123.474 120.400 0.006 0.000 2.525 146 D HA 0.114 4.754 4.640 0.001 0.000 0.235 146 D C 0.520 176.825 176.300 0.008 0.000 1.137 146 D CA 0.317 54.326 54.000 0.015 0.000 0.868 146 D CB 1.373 42.187 40.800 0.024 0.000 1.180 146 D HN 0.500 nan 8.370 nan 0.000 0.465 147 V N 0.258 120.178 119.914 0.011 0.000 3.264 147 V HA 0.347 4.468 4.120 0.001 0.000 0.304 147 V C 0.693 176.812 176.094 0.043 0.000 1.086 147 V CA -0.840 61.473 62.300 0.023 0.000 1.090 147 V CB 1.027 32.864 31.823 0.023 0.000 1.112 147 V HN 0.615 nan 8.190 nan 0.000 0.472 148 S N 1.609 117.338 115.700 0.049 0.000 2.576 148 S HA 0.195 4.665 4.470 0.001 0.000 0.272 148 S C 0.940 175.597 174.600 0.095 0.000 1.352 148 S CA 0.219 58.453 58.200 0.056 0.000 1.021 148 S CB 0.023 63.252 63.200 0.048 0.000 0.887 148 S HN 0.697 nan 8.310 nan 0.000 0.542 149 I N 1.520 122.140 120.570 0.083 0.000 2.208 149 I HA -0.197 3.974 4.170 0.001 0.000 0.245 149 I C 2.679 178.888 176.117 0.153 0.000 1.097 149 I CA 1.547 62.921 61.300 0.122 0.000 1.363 149 I CB -0.395 37.653 38.000 0.080 0.000 1.051 149 I HN 0.777 nan 8.210 nan 0.000 0.413 150 K N 0.421 120.881 120.400 0.100 0.000 2.044 150 K HA -0.214 4.106 4.320 0.001 0.000 0.210 150 K C 2.291 178.946 176.600 0.092 0.000 1.049 150 K CA 1.618 57.955 56.287 0.083 0.000 0.927 150 K CB -0.176 32.358 32.500 0.056 0.000 0.713 150 K HN 0.217 nan 8.250 nan 0.000 0.443 151 R N -0.698 119.861 120.500 0.099 0.000 2.115 151 R HA -0.144 4.197 4.340 0.001 0.000 0.230 151 R C 2.237 178.620 176.300 0.139 0.000 1.111 151 R CA 1.316 57.476 56.100 0.099 0.000 0.976 151 R CB -0.257 30.089 30.300 0.076 0.000 0.870 151 R HN 0.292 nan 8.270 nan 0.000 0.445 152 Y N 1.475 121.804 120.300 0.049 0.000 2.133 152 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 152 Y C 1.499 177.466 175.900 0.112 0.000 1.134 152 Y CA 1.904 60.041 58.100 0.063 0.000 1.133 152 Y CB -0.355 38.116 38.460 0.018 0.000 0.987 152 Y HN 0.066 nan 8.280 nan 0.000 0.502 153 N N -0.033 118.701 118.700 0.056 0.000 2.149 153 N HA -0.244 4.497 4.740 0.001 0.000 0.188 153 N C 1.560 177.017 175.510 -0.088 0.000 1.019 153 N CA 1.248 54.270 53.050 -0.046 0.000 0.857 153 N CB -0.353 38.177 38.487 0.071 0.000 0.997 153 N HN 0.448 nan 8.380 nan 0.000 0.426 154 N N 0.531 119.220 118.700 -0.019 0.000 2.216 154 N HA -0.148 4.592 4.740 0.001 0.000 0.183 154 N C 1.544 177.030 175.510 -0.041 0.000 1.017 154 N CA 0.672 53.710 53.050 -0.020 0.000 0.861 154 N CB -0.199 38.298 38.487 0.018 0.000 0.986 154 N HN 0.172 nan 8.380 nan 0.000 0.428 155 F N 0.635 120.490 119.950 -0.157 0.000 2.095 155 F HA -0.118 4.409 4.527 0.000 0.000 0.298 155 F C 1.974 177.642 175.800 -0.219 0.000 1.104 155 F CA 1.220 59.119 58.000 -0.168 0.000 1.232 155 F CB -0.504 38.393 39.000 -0.171 0.000 0.987 155 F HN -0.075 nan 8.300 nan 0.000 0.475 156 V N 0.567 120.332 119.914 -0.247 0.000 2.490 156 V HA -0.288 3.832 4.120 0.001 0.000 0.250 156 V C 2.035 177.948 176.094 -0.301 0.000 1.061 156 V CA 2.103 64.209 62.300 -0.322 0.000 1.064 156 V CB -0.734 30.855 31.823 -0.389 0.000 0.670 156 V HN 0.331 nan 8.190 nan 0.000 0.461 157 D N 0.186 120.442 120.400 -0.239 0.000 2.084 157 D HA -0.113 4.527 4.640 0.001 0.000 0.196 157 D C 2.107 178.271 176.300 -0.227 0.000 0.985 157 D CA 1.393 55.271 54.000 -0.203 0.000 0.826 157 D CB -0.243 40.480 40.800 -0.129 0.000 0.978 157 D HN 0.377 nan 8.370 nan 0.000 0.456 158 I N 1.399 121.826 120.570 -0.238 0.000 2.151 158 I HA -0.307 3.863 4.170 0.001 0.000 0.243 158 I C 2.510 178.463 176.117 -0.274 0.000 1.080 158 I CA 1.276 62.435 61.300 -0.235 0.000 1.339 158 I CB -0.273 37.575 38.000 -0.252 0.000 1.039 158 I HN -0.069 nan 8.210 nan 0.000 0.409 159 A N 0.736 123.298 122.820 -0.431 0.000 1.902 159 A HA -0.214 4.107 4.320 0.001 0.000 0.217 159 A C 2.405 179.853 177.584 -0.227 0.000 1.181 159 A CA 1.546 53.375 52.037 -0.347 0.000 0.623 159 A CB -0.595 18.113 19.000 -0.486 0.000 0.818 159 A HN 0.312 nan 8.150 nan 0.000 0.443 160 R N -0.635 119.674 120.500 -0.319 0.000 2.083 160 R HA -0.102 4.239 4.340 0.001 0.000 0.237 160 R C 2.097 178.234 176.300 -0.272 0.000 1.137 160 R CA 1.675 57.491 56.100 -0.474 0.000 0.951 160 R CB -0.551 29.284 30.300 -0.774 0.000 0.851 160 R HN 0.519 nan 8.270 nan 0.000 0.434 161 L N 0.376 121.493 121.223 -0.176 0.000 2.093 161 L HA -0.142 4.198 4.340 0.001 0.000 0.208 161 L C 2.542 179.424 176.870 0.020 0.000 1.085 161 L CA 1.409 56.223 54.840 -0.043 0.000 0.755 161 L CB -0.407 41.625 42.059 -0.045 0.000 0.904 161 L HN 0.302 nan 8.230 nan 0.000 0.435 162 S N -0.373 115.341 115.700 0.023 0.000 2.395 162 S HA -0.133 4.338 4.470 0.001 0.000 0.225 162 S C 1.946 176.654 174.600 0.181 0.000 1.027 162 S CA 0.613 58.899 58.200 0.143 0.000 0.965 162 S CB -0.469 62.843 63.200 0.186 0.000 0.812 162 S HN 0.345 nan 8.310 nan 0.000 0.482 163 I N 1.670 122.193 120.570 -0.078 0.000 2.353 163 I HA -0.202 3.968 4.170 0.001 0.000 0.248 163 I C 2.904 178.998 176.117 -0.040 0.000 1.119 163 I CA 1.358 62.360 61.300 -0.496 0.000 1.417 163 I CB -0.254 37.150 38.000 -0.993 0.000 1.078 163 I HN 0.428 nan 8.210 nan 0.000 0.421 164 Q N 1.013 120.849 119.800 0.059 0.000 2.061 164 Q HA -0.307 4.033 4.340 0.001 0.000 0.204 164 Q C 2.261 178.372 176.000 0.185 0.000 0.984 164 Q CA 1.900 57.789 55.803 0.144 0.000 0.846 164 Q CB -0.132 28.731 28.738 0.209 0.000 0.902 164 Q HN 0.356 nan 8.270 nan 0.000 0.421 165 K N -0.422 120.075 120.400 0.162 0.000 2.032 165 K HA -0.236 4.084 4.320 0.001 0.000 0.209 165 K C 2.292 179.017 176.600 0.209 0.000 1.048 165 K CA 1.580 57.962 56.287 0.159 0.000 0.927 165 K CB -0.362 32.215 32.500 0.128 0.000 0.712 165 K HN 0.462 nan 8.250 nan 0.000 0.441 166 H N -0.468 118.708 119.070 0.176 0.000 2.321 166 H HA -0.170 4.386 4.556 0.000 0.000 0.300 166 H C 2.021 177.473 175.328 0.207 0.000 1.087 166 H CA 1.939 58.123 56.048 0.226 0.000 1.319 166 H CB -0.265 29.691 29.762 0.323 0.000 1.379 166 H HN 0.210 nan 8.280 nan 0.000 0.501 167 F N 1.821 121.857 119.950 0.143 0.000 2.234 167 F HA -0.103 4.424 4.527 0.001 0.000 0.299 167 F C 2.365 178.109 175.800 -0.094 0.000 1.087 167 F CA 1.323 59.330 58.000 0.012 0.000 1.340 167 F CB -0.032 39.007 39.000 0.064 0.000 1.031 167 F HN 0.194 nan 8.300 nan 0.000 0.500 168 E N -1.430 118.852 120.200 0.137 0.000 2.204 168 E HA -0.252 4.098 4.350 0.001 0.000 0.194 168 E C 1.466 178.023 176.600 -0.071 0.000 0.989 168 E CA 1.102 57.516 56.400 0.022 0.000 0.824 168 E CB -0.239 29.529 29.700 0.113 0.000 0.756 168 E HN 0.531 nan 8.360 nan 0.000 0.477 169 H N -0.221 118.750 119.070 -0.164 0.000 2.544 169 H HA 0.069 4.626 4.556 0.000 0.000 0.269 169 H C 0.273 175.425 175.328 -0.294 0.000 0.970 169 H CA -0.121 55.813 56.048 -0.190 0.000 1.219 169 H CB 0.216 29.893 29.762 -0.142 0.000 1.421 169 H HN -0.089 nan 8.280 nan 0.000 0.555 170 L N 1.394 122.336 121.223 -0.468 0.000 2.492 170 L HA 0.003 4.344 4.340 0.001 0.000 0.280 170 L C 0.833 177.382 176.870 -0.534 0.000 1.240 170 L CA 0.513 55.003 54.840 -0.582 0.000 0.831 170 L CB 0.416 42.014 42.059 -0.768 0.000 1.100 170 L HN 0.399 nan 8.230 nan 0.000 0.505 171 S N 1.257 116.686 115.700 -0.451 0.000 2.603 171 S HA 0.208 4.678 4.470 0.001 0.000 0.268 171 S C 1.061 175.459 174.600 -0.337 0.000 1.317 171 S CA -0.216 57.783 58.200 -0.334 0.000 1.012 171 S CB 0.161 63.216 63.200 -0.241 0.000 0.926 171 S HN 0.609 nan 8.310 nan 0.000 0.539 172 N N 1.809 120.380 118.700 -0.215 0.000 2.091 172 N HA -0.232 4.509 4.740 0.001 0.000 0.193 172 N C 1.418 176.860 175.510 -0.113 0.000 1.021 172 N CA 1.784 54.758 53.050 -0.126 0.000 0.862 172 N CB -0.425 38.100 38.487 0.063 0.000 1.018 172 N HN 0.857 nan 8.380 nan 0.000 0.429 173 D N 0.841 121.176 120.400 -0.109 0.000 2.144 173 D HA -0.196 4.444 4.640 0.001 0.000 0.200 173 D C 1.606 177.828 176.300 -0.132 0.000 0.978 173 D CA 1.102 55.054 54.000 -0.080 0.000 0.833 173 D CB -0.394 40.371 40.800 -0.059 0.000 0.961 173 D HN 0.427 nan 8.370 nan 0.000 0.470 174 Q N 0.793 120.441 119.800 -0.254 0.000 2.079 174 Q HA -0.085 4.256 4.340 0.001 0.000 0.200 174 Q C 2.263 177.971 176.000 -0.487 0.000 0.974 174 Q CA 0.958 56.522 55.803 -0.400 0.000 0.840 174 Q CB 0.030 28.379 28.738 -0.648 0.000 0.898 174 Q HN 0.272 nan 8.270 nan 0.000 0.430 175 K N 0.726 120.761 120.400 -0.607 0.000 2.077 175 K HA -0.225 4.096 4.320 0.001 0.000 0.213 175 K C 1.645 178.076 176.600 -0.281 0.000 1.051 175 K CA 1.839 57.712 56.287 -0.690 0.000 0.929 175 K CB -0.136 31.909 32.500 -0.759 0.000 0.715 175 K HN 0.255 nan 8.250 nan 0.000 0.451 176 D N -0.030 120.302 120.400 -0.114 0.000 2.144 176 D HA -0.118 4.522 4.640 0.001 0.000 0.199 176 D C 1.982 178.253 176.300 -0.048 0.000 0.984 176 D CA 1.730 55.713 54.000 -0.027 0.000 0.834 176 D CB -0.171 40.692 40.800 0.104 0.000 0.955 176 D HN 0.296 nan 8.370 nan 0.000 0.465 177 S N -0.702 115.000 115.700 0.004 0.000 2.524 177 S HA -0.023 4.447 4.470 0.001 0.000 0.216 177 S C 1.487 176.132 174.600 0.074 0.000 0.987 177 S CA 0.156 58.383 58.200 0.046 0.000 0.909 177 S CB -0.103 63.136 63.200 0.066 0.000 0.781 177 S HN 0.165 nan 8.310 nan 0.000 0.521 178 H N 0.563 119.563 119.070 -0.117 0.000 2.520 178 H HA 0.322 4.878 4.556 0.000 0.000 0.279 178 H C 2.180 177.563 175.328 0.092 0.000 0.990 178 H CA 0.622 56.615 56.048 -0.091 0.000 1.288 178 H CB -0.347 29.223 29.762 -0.320 0.000 1.446 178 H HN 0.280 nan 8.280 nan 0.000 0.538 179 V N 1.021 121.021 119.914 0.143 0.000 2.380 179 V HA -0.214 3.907 4.120 0.001 0.000 0.251 179 V C 0.578 176.650 176.094 -0.037 0.000 1.063 179 V CA 1.973 64.238 62.300 -0.058 0.000 1.055 179 V CB -0.095 31.474 31.823 -0.423 0.000 0.657 179 V HN 0.498 nan 8.190 nan 0.000 0.455 180 N N 1.067 119.764 118.700 -0.006 0.000 2.467 180 N HA 0.158 4.899 4.740 0.001 0.000 0.278 180 N C -0.206 175.327 175.510 0.039 0.000 1.306 180 N CA -0.068 52.993 53.050 0.018 0.000 0.905 180 N CB 0.005 38.502 38.487 0.016 0.000 1.236 180 N HN 0.531 nan 8.380 nan 0.000 0.509 187 K N 0.593 121.015 120.400 0.037 0.000 2.103 187 K HA -0.086 4.234 4.320 0.001 0.000 0.207 187 K C 1.609 178.219 176.600 0.017 0.000 1.048 187 K CA 1.627 57.936 56.287 0.037 0.000 0.930 187 K CB -0.081 32.460 32.500 0.068 0.000 0.716 187 K HN 0.054 nan 8.250 nan 0.000 0.444 188 F N 0.548 120.410 119.950 -0.147 0.000 2.163 188 F HA -0.174 4.353 4.527 0.001 0.000 0.297 188 F C 1.899 177.645 175.800 -0.091 0.000 1.094 188 F CA 0.903 58.792 58.000 -0.184 0.000 1.290 188 F CB 0.069 38.841 39.000 -0.379 0.000 1.017 188 F HN -0.266 nan 8.300 nan 0.000 0.483 189 V N 0.306 120.316 119.914 0.160 0.000 2.358 189 V HA -0.297 3.824 4.120 0.001 0.000 0.246 189 V C 2.169 178.336 176.094 0.121 0.000 1.047 189 V CA 2.055 64.467 62.300 0.186 0.000 1.035 189 V CB -0.731 31.201 31.823 0.181 0.000 0.658 189 V HN 0.380 nan 8.190 nan 0.000 0.452 190 Q N 0.063 119.889 119.800 0.043 0.000 2.124 190 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 190 Q C 2.375 178.361 176.000 -0.024 0.000 0.977 190 Q CA 1.602 57.411 55.803 0.010 0.000 0.850 190 Q CB -0.474 28.265 28.738 0.001 0.000 0.901 190 Q HN 0.711 nan 8.270 nan 0.000 0.429 191 G N 0.881 109.628 108.800 -0.089 0.000 2.408 191 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 191 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 191 G C 1.353 176.171 174.900 -0.138 0.000 1.150 191 G CA 0.259 45.271 45.100 -0.145 0.000 0.776 191 G HN 0.151 nan 8.290 nan 0.000 0.542 192 L N 0.559 121.698 121.223 -0.140 0.000 2.056 192 L HA 0.044 4.384 4.340 0.001 0.000 0.207 192 L C 2.960 179.932 176.870 0.170 0.000 1.078 192 L CA 1.540 56.352 54.840 -0.046 0.000 0.749 192 L CB -0.907 41.113 42.059 -0.066 0.000 0.901 192 L HN 0.305 nan 8.230 nan 0.000 0.433 193 Q N -0.859 119.068 119.800 0.211 0.000 2.077 193 Q HA -0.287 4.053 4.340 0.001 0.000 0.206 193 Q C 2.128 178.150 176.000 0.037 0.000 0.989 193 Q CA 2.140 57.999 55.803 0.094 0.000 0.853 193 Q CB -0.196 28.518 28.738 -0.039 0.000 0.907 193 Q HN 0.606 nan 8.270 nan 0.000 0.418 194 E N 0.712 120.918 120.200 0.010 0.000 2.046 194 E HA -0.202 4.148 4.350 0.001 0.000 0.190 194 E C 1.954 178.550 176.600 -0.006 0.000 0.982 194 E CA 0.777 57.173 56.400 -0.007 0.000 0.800 194 E CB -0.096 29.592 29.700 -0.020 0.000 0.756 194 E HN 0.271 nan 8.360 nan 0.000 0.449 195 N N 0.780 119.470 118.700 -0.016 0.000 2.205 195 N HA -0.180 4.561 4.740 0.001 0.000 0.186 195 N C 1.487 176.999 175.510 0.002 0.000 1.015 195 N CA 1.042 54.078 53.050 -0.022 0.000 0.862 195 N CB 0.003 38.455 38.487 -0.060 0.000 0.986 195 N HN 0.169 nan 8.380 nan 0.000 0.429 196 R N 0.072 120.594 120.500 0.037 0.000 2.334 196 R HA 0.050 4.390 4.340 0.001 0.000 0.216 196 R C 0.183 176.512 176.300 0.049 0.000 0.905 196 R CA -0.070 56.065 56.100 0.059 0.000 1.064 196 R CB -0.154 30.225 30.300 0.132 0.000 1.046 196 R HN 0.192 nan 8.270 nan 0.000 0.508 197 N N 1.207 119.925 118.700 0.029 0.000 2.735 197 N HA -0.208 4.533 4.740 0.001 0.000 0.248 197 N C -0.847 174.667 175.510 0.006 0.000 1.083 197 N CA 0.487 53.544 53.050 0.011 0.000 0.703 197 N CB -0.991 37.500 38.487 0.008 0.000 1.005 197 N HN 0.425 nan 8.380 nan 0.000 0.550 198 I N -0.732 119.838 120.570 -0.000 0.000 2.530 198 I HA 0.462 4.632 4.170 0.001 0.000 0.297 198 I C -0.587 175.469 176.117 -0.102 0.000 1.011 198 I CA -0.842 60.431 61.300 -0.044 0.000 1.107 198 I CB 1.704 39.681 38.000 -0.038 0.000 1.285 198 I HN 0.140 nan 8.210 nan 0.000 0.436 199 S N 7.560 123.200 115.700 -0.100 0.000 2.669 199 S HA 0.479 4.949 4.470 0.001 0.000 0.315 199 S C -0.694 173.833 174.600 -0.121 0.000 1.106 199 S CA -0.668 57.469 58.200 -0.105 0.000 1.107 199 S CB 0.371 63.536 63.200 -0.058 0.000 0.990 199 S HN 0.459 nan 8.310 nan 0.000 0.471 200 L N 4.241 125.353 121.223 -0.184 0.000 2.452 200 L HA 0.387 4.727 4.340 0.001 0.000 0.267 200 L C 1.179 178.006 176.870 -0.071 0.000 1.188 200 L CA 0.449 55.201 54.840 -0.146 0.000 0.821 200 L CB 0.850 42.782 42.059 -0.213 0.000 1.102 200 L HN 0.842 nan 8.230 nan 0.000 0.470 201 S N 2.184 117.867 115.700 -0.029 0.000 2.589 201 S HA 0.087 4.557 4.470 0.001 0.000 0.265 201 S C 1.162 175.769 174.600 0.012 0.000 1.342 201 S CA -0.287 57.916 58.200 0.006 0.000 1.005 201 S CB 0.479 63.708 63.200 0.049 0.000 0.909 201 S HN 0.623 nan 8.310 nan 0.000 0.555 202 K N 0.366 120.785 120.400 0.032 0.000 2.044 202 K HA -0.229 4.091 4.320 0.001 0.000 0.210 202 K C 1.981 178.619 176.600 0.063 0.000 1.049 202 K CA 2.066 58.376 56.287 0.037 0.000 0.927 202 K CB -0.607 31.918 32.500 0.042 0.000 0.713 202 K HN 0.883 nan 8.250 nan 0.000 0.443 203 Y N 1.502 121.778 120.300 -0.039 0.000 2.224 203 Y HA -0.211 4.339 4.550 0.000 0.000 0.289 203 Y C 2.140 178.005 175.900 -0.058 0.000 1.146 203 Y CA 1.745 59.816 58.100 -0.048 0.000 1.182 203 Y CB -0.164 38.258 38.460 -0.063 0.000 0.983 203 Y HN 0.198 nan 8.280 nan 0.000 0.524 204 Q N 0.112 119.777 119.800 -0.226 0.000 2.083 204 Q HA -0.188 4.152 4.340 0.001 0.000 0.198 204 Q C 2.288 178.243 176.000 -0.076 0.000 0.969 204 Q CA 1.536 57.143 55.803 -0.327 0.000 0.838 204 Q CB -0.186 28.448 28.738 -0.173 0.000 0.900 204 Q HN 0.657 nan 8.270 nan 0.000 0.436 205 E N 0.747 120.924 120.200 -0.039 0.000 2.038 205 E HA -0.242 4.109 4.350 0.001 0.000 0.195 205 E C 1.594 178.200 176.600 0.011 0.000 1.000 205 E CA 1.287 57.689 56.400 0.004 0.000 0.803 205 E CB 0.108 29.802 29.700 -0.010 0.000 0.750 205 E HN 0.310 nan 8.360 nan 0.000 0.448 206 N N 0.862 119.546 118.700 -0.027 0.000 2.069 206 N HA -0.192 4.549 4.740 0.001 0.000 0.191 206 N C 1.688 177.172 175.510 -0.043 0.000 1.031 206 N CA 1.130 54.165 53.050 -0.025 0.000 0.852 206 N CB -0.355 38.123 38.487 -0.015 0.000 1.018 206 N HN 0.177 nan 8.380 nan 0.000 0.423 207 K N 0.734 121.052 120.400 -0.136 0.000 2.057 207 K HA -0.033 4.288 4.320 0.001 0.000 0.207 207 K C 1.989 178.640 176.600 0.085 0.000 1.049 207 K CA 1.217 57.438 56.287 -0.110 0.000 0.931 207 K CB -0.099 32.178 32.500 -0.371 0.000 0.714 207 K HN 0.132 nan 8.250 nan 0.000 0.440 208 A N 0.902 123.830 122.820 0.179 0.000 1.883 208 A HA -0.087 4.233 4.320 0.001 0.000 0.217 208 A C 1.339 178.981 177.584 0.097 0.000 1.186 208 A CA 1.224 53.370 52.037 0.183 0.000 0.624 208 A CB -0.643 18.504 19.000 0.244 0.000 0.822 208 A HN 0.137 nan 8.150 nan 0.000 0.444 212 L N 2.690 123.938 121.223 0.042 0.000 2.093 212 L HA 0.054 4.395 4.340 0.001 0.000 0.208 212 L C 2.502 179.381 176.870 0.015 0.000 1.085 212 L CA 1.548 56.390 54.840 0.003 0.000 0.755 212 L CB -0.806 41.207 42.059 -0.077 0.000 0.904 212 L HN 0.115 nan 8.230 nan 0.000 0.435 213 K N -1.125 119.294 120.400 0.031 0.000 2.020 213 K HA -0.281 4.039 4.320 0.001 0.000 0.212 213 K C 2.355 179.014 176.600 0.099 0.000 1.050 213 K CA 1.943 58.255 56.287 0.041 0.000 0.929 213 K CB -0.417 32.117 32.500 0.057 0.000 0.714 213 K HN 0.312 nan 8.250 nan 0.000 0.443 214 Y N 0.048 120.349 120.300 0.001 0.000 2.181 214 Y HA -0.335 4.215 4.550 0.000 0.000 0.288 214 Y C 2.566 178.474 175.900 0.013 0.000 1.146 214 Y CA 2.003 60.110 58.100 0.012 0.000 1.164 214 Y CB -0.139 38.338 38.460 0.028 0.000 0.982 214 Y HN 0.351 nan 8.280 nan 0.000 0.515 215 H N -0.488 118.520 119.070 -0.104 0.000 2.321 215 H HA -0.175 4.381 4.556 0.000 0.000 0.300 215 H C 1.937 177.124 175.328 -0.234 0.000 1.087 215 H CA 2.067 57.993 56.048 -0.202 0.000 1.319 215 H CB -0.339 29.341 29.762 -0.136 0.000 1.379 215 H HN 0.273 nan 8.280 nan 0.000 0.501 216 L N 0.836 121.910 121.223 -0.249 0.000 2.046 216 L HA -0.153 4.187 4.340 0.001 0.000 0.208 216 L C 2.325 178.965 176.870 -0.383 0.000 1.077 216 L CA 1.585 56.151 54.840 -0.455 0.000 0.747 216 L CB -1.159 40.624 42.059 -0.459 0.000 0.896 216 L HN 0.443 nan 8.230 nan 0.000 0.432 217 Q N -0.749 118.928 119.800 -0.205 0.000 2.112 217 Q HA -0.255 4.085 4.340 0.001 0.000 0.206 217 Q C 2.124 178.075 176.000 -0.081 0.000 0.987 217 Q CA 1.838 57.601 55.803 -0.067 0.000 0.858 217 Q CB -0.115 28.622 28.738 -0.002 0.000 0.905 217 Q HN 0.486 nan 8.270 nan 0.000 0.420 218 K N -0.226 120.030 120.400 -0.240 0.000 2.155 218 K HA -0.050 4.270 4.320 0.001 0.000 0.203 218 K C 2.067 178.551 176.600 -0.194 0.000 1.052 218 K CA 0.883 57.029 56.287 -0.234 0.000 0.948 218 K CB 0.095 32.385 32.500 -0.351 0.000 0.728 218 K HN 0.023 nan 8.250 nan 0.000 0.448 219 V N 0.754 120.493 119.914 -0.292 0.000 2.343 219 V HA -0.264 3.856 4.120 0.001 0.000 0.247 219 V C 2.039 178.173 176.094 0.068 0.000 1.051 219 V CA 1.614 63.799 62.300 -0.191 0.000 1.036 219 V CB -0.530 31.088 31.823 -0.341 0.000 0.654 219 V HN 0.249 nan 8.190 nan 0.000 0.451 220 Y N 1.326 121.579 120.300 -0.078 0.000 2.181 220 Y HA -0.215 4.335 4.550 0.001 0.000 0.288 220 Y C 2.416 178.408 175.900 0.153 0.000 1.146 220 Y CA 1.153 59.348 58.100 0.158 0.000 1.164 220 Y CB -0.866 37.658 38.460 0.105 0.000 0.982 220 Y HN 0.163 nan 8.280 nan 0.000 0.515 221 A N 0.519 123.368 122.820 0.048 0.000 1.903 221 A HA -0.331 3.989 4.320 0.001 0.000 0.219 221 A C 2.372 179.920 177.584 -0.060 0.000 1.191 221 A CA 2.178 54.185 52.037 -0.050 0.000 0.638 221 A CB -1.261 17.717 19.000 -0.037 0.000 0.823 221 A HN 0.686 nan 8.150 nan 0.000 0.451 222 N N -1.629 117.062 118.700 -0.014 0.000 2.084 222 N HA -0.236 4.504 4.740 0.001 0.000 0.190 222 N C 1.859 177.377 175.510 0.015 0.000 1.030 222 N CA 1.940 54.986 53.050 -0.006 0.000 0.849 222 N CB -0.375 38.116 38.487 0.007 0.000 1.012 222 N HN 0.585 nan 8.380 nan 0.000 0.423 223 Y N 1.785 122.061 120.300 -0.039 0.000 2.165 223 Y HA -0.147 4.404 4.550 0.001 0.000 0.286 223 Y C 2.286 178.115 175.900 -0.118 0.000 1.155 223 Y CA 1.408 59.485 58.100 -0.040 0.000 1.164 223 Y CB -0.474 38.016 38.460 0.049 0.000 0.978 223 Y HN 0.057 nan 8.280 nan 0.000 0.513 224 L N -0.924 120.095 121.223 -0.340 0.000 2.046 224 L HA -0.240 4.100 4.340 0.001 0.000 0.208 224 L C 2.671 179.350 176.870 -0.319 0.000 1.077 224 L CA 1.538 56.112 54.840 -0.443 0.000 0.747 224 L CB -0.804 41.030 42.059 -0.374 0.000 0.896 224 L HN 0.169 nan 8.230 nan 0.000 0.432 225 S N -0.744 114.832 115.700 -0.208 0.000 2.348 225 S HA -0.243 4.227 4.470 0.001 0.000 0.221 225 S C 1.935 176.439 174.600 -0.160 0.000 1.033 225 S CA 1.310 59.421 58.200 -0.149 0.000 1.010 225 S CB -0.201 62.941 63.200 -0.096 0.000 0.891 225 S HN 0.402 nan 8.310 nan 0.000 0.442 226 Q N 0.250 119.954 119.800 -0.160 0.000 2.077 226 Q HA -0.218 4.122 4.340 0.001 0.000 0.206 226 Q C 2.227 178.111 176.000 -0.194 0.000 0.989 226 Q CA 1.620 57.339 55.803 -0.139 0.000 0.853 226 Q CB -0.244 28.440 28.738 -0.091 0.000 0.907 226 Q HN 0.384 nan 8.270 nan 0.000 0.418 227 E N 0.672 120.663 120.200 -0.347 0.000 2.209 227 E HA -0.200 4.151 4.350 0.001 0.000 0.196 227 E C 1.361 177.827 176.600 -0.223 0.000 0.993 227 E CA 1.297 57.480 56.400 -0.362 0.000 0.819 227 E CB 0.140 29.452 29.700 -0.647 0.000 0.745 227 E HN 0.346 nan 8.360 nan 0.000 0.477 228 E N -1.254 118.829 120.200 -0.196 0.000 2.102 228 E HA 0.111 4.461 4.350 0.001 0.000 0.190 228 E C 0.720 177.263 176.600 -0.096 0.000 0.971 228 E CA 0.795 57.115 56.400 -0.133 0.000 0.821 228 E CB 0.261 29.886 29.700 -0.124 0.000 0.777 228 E HN 0.285 nan 8.360 nan 0.000 0.460 229 N N 0.000 118.647 118.700 -0.088 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