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 2b0l_1_B DATA FIRST_RESID 163 DATA SEQUENCE HHHHMSKAVV QMAISSLSYS ELEAIEHIFE ELDGNEGLLV ASKIADRVGI DATA SEQUENCE TRSVIVNALR KLESAGVIES RSLGMKGTYI KVLNNKFLIE LENLK 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 163 H HA 0.000 nan 4.556 nan 0.000 0.296 163 H C 0.000 175.602 175.328 0.457 0.000 0.993 163 H CA 0.000 56.276 56.048 0.380 0.000 1.023 163 H CB 0.000 29.961 29.762 0.331 0.000 1.292 164 H N 1.792 121.054 119.070 0.320 0.000 2.525 164 H HA -0.024 4.532 4.556 0.000 0.000 0.275 164 H C 2.011 177.424 175.328 0.141 0.000 0.984 164 H CA 1.329 57.482 56.048 0.175 0.000 1.264 164 H CB -0.224 29.627 29.762 0.148 0.000 1.432 164 H HN 0.504 nan 8.280 nan 0.000 0.549 165 H N -0.225 118.937 119.070 0.153 0.000 2.492 165 H HA -0.152 4.404 4.556 0.000 0.000 0.296 165 H C 1.181 176.510 175.328 0.001 0.000 1.095 165 H CA 1.326 57.399 56.048 0.041 0.000 1.281 165 H CB -0.505 29.241 29.762 -0.026 0.000 1.374 165 H HN 0.451 nan 8.280 nan 0.000 0.545 166 H N 0.580 119.321 119.070 -0.550 0.000 2.422 166 H HA -0.070 4.486 4.556 0.000 0.000 0.298 166 H C 2.319 177.545 175.328 -0.170 0.000 1.098 166 H CA 1.514 57.322 56.048 -0.401 0.000 1.315 166 H CB 0.071 29.641 29.762 -0.319 0.000 1.382 166 H HN 0.429 nan 8.280 nan 0.000 0.523 167 M N 0.078 119.691 119.600 0.021 0.000 2.067 167 M HA -0.155 4.325 4.480 0.000 0.000 0.260 167 M C 2.623 178.939 176.300 0.027 0.000 1.069 167 M CA 1.863 57.176 55.300 0.023 0.000 1.117 167 M CB -0.174 32.445 32.600 0.033 0.000 1.334 167 M HN 0.160 nan 8.290 nan 0.000 0.407 168 S N 0.413 116.139 115.700 0.044 0.000 2.402 168 S HA -0.155 4.315 4.470 0.000 0.000 0.233 168 S C 1.792 176.412 174.600 0.033 0.000 1.030 168 S CA 1.212 59.441 58.200 0.048 0.000 1.003 168 S CB -0.503 62.740 63.200 0.072 0.000 0.813 168 S HN 0.418 nan 8.310 nan 0.000 0.477 169 K N 1.551 121.956 120.400 0.009 0.000 2.001 169 K HA 0.070 4.390 4.320 0.000 0.000 0.208 169 K C 2.677 179.283 176.600 0.010 0.000 1.048 169 K CA 1.060 57.347 56.287 0.001 0.000 0.932 169 K CB -0.571 31.913 32.500 -0.027 0.000 0.715 169 K HN 0.390 nan 8.250 nan 0.000 0.437 170 A N 1.224 124.050 122.820 0.009 0.000 1.859 170 A HA -0.195 4.125 4.320 0.000 0.000 0.217 170 A C 2.373 179.962 177.584 0.008 0.000 1.198 170 A CA 1.980 54.020 52.037 0.005 0.000 0.629 170 A CB -1.051 17.948 19.000 -0.002 0.000 0.830 170 A HN 0.103 nan 8.150 nan 0.000 0.446 171 V N -0.441 119.480 119.914 0.012 0.000 2.278 171 V HA -0.296 3.824 4.120 0.000 0.000 0.251 171 V C 2.599 178.706 176.094 0.023 0.000 1.062 171 V CA 2.227 64.535 62.300 0.013 0.000 1.038 171 V CB -0.871 30.961 31.823 0.014 0.000 0.646 171 V HN 0.401 nan 8.190 nan 0.000 0.447 172 V N -0.882 119.057 119.914 0.041 0.000 2.261 172 V HA -0.356 3.764 4.120 0.000 0.000 0.246 172 V C 2.418 178.541 176.094 0.048 0.000 1.047 172 V CA 2.375 64.722 62.300 0.077 0.000 1.015 172 V CB -0.709 31.171 31.823 0.096 0.000 0.642 172 V HN 0.544 nan 8.190 nan 0.000 0.446 173 Q N -0.963 118.848 119.800 0.018 0.000 2.096 173 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 173 Q C 2.314 178.316 176.000 0.003 0.000 0.982 173 Q CA 2.008 57.812 55.803 0.002 0.000 0.850 173 Q CB -0.249 28.484 28.738 -0.008 0.000 0.901 173 Q HN 0.580 nan 8.270 nan 0.000 0.422 174 M N -0.254 119.348 119.600 0.004 0.000 2.082 174 M HA -0.256 4.224 4.480 0.000 0.000 0.258 174 M C 2.407 178.709 176.300 0.004 0.000 1.071 174 M CA 1.728 57.029 55.300 0.001 0.000 1.103 174 M CB -0.704 31.895 32.600 -0.001 0.000 1.307 174 M HN 0.311 nan 8.290 nan 0.000 0.409 175 A N 0.512 123.338 122.820 0.009 0.000 1.865 175 A HA -0.193 4.127 4.320 0.000 0.000 0.217 175 A C 2.171 179.765 177.584 0.017 0.000 1.191 175 A CA 1.736 53.778 52.037 0.007 0.000 0.623 175 A CB -1.006 17.994 19.000 -0.001 0.000 0.826 175 A HN 0.569 nan 8.150 nan 0.000 0.444 176 I N 0.978 121.569 120.570 0.035 0.000 2.614 176 I HA -0.125 4.045 4.170 0.000 0.000 0.258 176 I C 2.029 178.145 176.117 -0.003 0.000 1.189 176 I CA 2.145 63.465 61.300 0.034 0.000 1.462 176 I CB -0.595 37.432 38.000 0.045 0.000 1.092 176 I HN 0.437 nan 8.210 nan 0.000 0.442 177 S N -0.136 115.560 115.700 -0.007 0.000 2.603 177 S HA -0.011 4.459 4.470 0.000 0.000 0.220 177 S C 1.649 176.244 174.600 -0.009 0.000 0.967 177 S CA 0.501 58.691 58.200 -0.017 0.000 0.920 177 S CB -0.571 62.620 63.200 -0.015 0.000 0.773 177 S HN 0.597 nan 8.310 nan 0.000 0.529 178 S N 0.632 116.331 115.700 -0.002 0.000 2.540 178 S HA 0.401 4.871 4.470 0.000 0.000 0.218 178 S C 0.327 174.932 174.600 0.009 0.000 0.977 178 S CA -0.692 57.511 58.200 0.004 0.000 0.918 178 S CB -0.478 62.724 63.200 0.003 0.000 0.806 178 S HN 0.459 nan 8.310 nan 0.000 0.496 179 L N 3.267 124.493 121.223 0.006 0.000 2.349 179 L HA 0.411 4.751 4.340 0.000 0.000 0.275 179 L C 0.884 177.764 176.870 0.018 0.000 1.115 179 L CA -0.638 54.210 54.840 0.013 0.000 0.820 179 L CB 1.135 43.201 42.059 0.011 0.000 1.135 179 L HN 0.318 nan 8.230 nan 0.000 0.445 180 S N 1.518 117.242 115.700 0.040 0.000 2.589 180 S HA -0.003 4.467 4.470 0.000 0.000 0.265 180 S C 0.989 175.649 174.600 0.099 0.000 1.342 180 S CA -0.210 58.034 58.200 0.073 0.000 1.005 180 S CB 0.464 63.709 63.200 0.074 0.000 0.909 180 S HN 0.581 nan 8.310 nan 0.000 0.555 181 Y N 1.840 122.147 120.300 0.011 0.000 2.165 181 Y HA -0.197 4.354 4.550 0.000 0.000 0.286 181 Y C 2.867 178.773 175.900 0.010 0.000 1.155 181 Y CA 2.250 60.356 58.100 0.008 0.000 1.164 181 Y CB -0.391 38.073 38.460 0.007 0.000 0.978 181 Y HN 0.903 nan 8.280 nan 0.000 0.513 182 S N -0.770 115.071 115.700 0.236 0.000 2.406 182 S HA -0.171 4.299 4.470 0.000 0.000 0.228 182 S C 1.636 176.297 174.600 0.101 0.000 1.020 182 S CA 1.225 59.517 58.200 0.153 0.000 0.965 182 S CB -0.402 62.861 63.200 0.106 0.000 0.798 182 S HN 0.547 nan 8.310 nan 0.000 0.488 183 E N 0.992 121.243 120.200 0.084 0.000 2.106 183 E HA 0.025 4.375 4.350 0.000 0.000 0.192 183 E C 2.009 178.638 176.600 0.049 0.000 0.984 183 E CA 0.792 57.230 56.400 0.062 0.000 0.806 183 E CB -0.217 29.514 29.700 0.052 0.000 0.750 183 E HN 0.423 nan 8.360 nan 0.000 0.458 184 L N 0.813 122.048 121.223 0.020 0.000 2.027 184 L HA -0.211 4.129 4.340 0.000 0.000 0.206 184 L C 2.537 179.388 176.870 -0.031 0.000 1.074 184 L CA 1.517 56.343 54.840 -0.023 0.000 0.745 184 L CB -0.237 41.753 42.059 -0.115 0.000 0.898 184 L HN 0.178 nan 8.230 nan 0.000 0.433 185 E N -0.080 120.109 120.200 -0.018 0.000 2.070 185 E HA -0.274 4.076 4.350 0.000 0.000 0.197 185 E C 2.047 178.595 176.600 -0.087 0.000 1.004 185 E CA 1.672 58.036 56.400 -0.059 0.000 0.805 185 E CB -0.056 29.673 29.700 0.048 0.000 0.744 185 E HN 0.528 nan 8.360 nan 0.000 0.451 186 A N 0.566 123.406 122.820 0.033 0.000 1.933 186 A HA -0.159 4.161 4.320 0.000 0.000 0.218 186 A C 2.174 179.819 177.584 0.102 0.000 1.175 186 A CA 1.738 53.829 52.037 0.090 0.000 0.628 186 A CB -0.782 18.273 19.000 0.093 0.000 0.814 186 A HN 0.502 nan 8.150 nan 0.000 0.444 187 I N -2.089 118.554 120.570 0.121 0.000 2.500 187 I HA 0.012 4.182 4.170 0.000 0.000 0.252 187 I C 1.908 178.191 176.117 0.276 0.000 1.142 187 I CA 1.850 63.310 61.300 0.266 0.000 1.451 187 I CB -0.713 37.494 38.000 0.346 0.000 1.093 187 I HN 0.269 nan 8.210 nan 0.000 0.430 188 E N 1.137 121.377 120.200 0.066 0.000 2.164 188 E HA -0.337 4.013 4.350 0.000 0.000 0.206 188 E C 2.004 178.591 176.600 -0.022 0.000 1.032 188 E CA 2.485 58.849 56.400 -0.060 0.000 0.832 188 E CB -0.289 29.243 29.700 -0.279 0.000 0.742 188 E HN 0.785 nan 8.360 nan 0.000 0.460 189 H N -1.573 117.559 119.070 0.103 0.000 2.399 189 H HA 0.147 4.703 4.556 0.000 0.000 0.300 189 H C 2.080 177.423 175.328 0.026 0.000 1.048 189 H CA 0.654 56.738 56.048 0.059 0.000 1.370 189 H CB 0.134 29.918 29.762 0.037 0.000 1.428 189 H HN 0.084 nan 8.280 nan 0.000 0.534 190 I N 0.296 120.938 120.570 0.120 0.000 2.185 190 I HA -0.318 3.852 4.170 0.000 0.000 0.246 190 I C 1.175 177.137 176.117 -0.258 0.000 1.088 190 I CA 1.632 62.870 61.300 -0.104 0.000 1.347 190 I CB -0.126 37.764 38.000 -0.182 0.000 1.041 190 I HN 0.208 nan 8.210 nan 0.000 0.415 191 F N -0.463 119.539 119.950 0.086 0.000 2.754 191 F HA 0.041 4.568 4.527 -0.000 0.000 0.297 191 F C 2.282 178.115 175.800 0.054 0.000 1.122 191 F CA 0.316 58.365 58.000 0.081 0.000 1.400 191 F CB -0.138 38.942 39.000 0.133 0.000 1.117 191 F HN -0.034 nan 8.300 nan 0.000 0.587 192 E N 0.334 120.640 120.200 0.177 0.000 2.274 192 E HA -0.117 4.233 4.350 0.000 0.000 0.194 192 E C 0.334 176.977 176.600 0.072 0.000 0.996 192 E CA 0.304 56.777 56.400 0.121 0.000 0.840 192 E CB 0.043 29.827 29.700 0.141 0.000 0.772 192 E HN 0.145 nan 8.360 nan 0.000 0.491 193 E N 1.240 121.463 120.200 0.037 0.000 1.833 193 E HA -0.020 4.330 4.350 0.000 0.000 0.258 193 E C -0.131 176.460 176.600 -0.016 0.000 1.257 193 E CA -0.140 56.254 56.400 -0.010 0.000 1.003 193 E CB 0.146 29.816 29.700 -0.050 0.000 1.068 193 E HN 0.087 nan 8.360 nan 0.000 0.422 194 L N 2.149 123.381 121.223 0.016 0.000 2.491 194 L HA 0.071 4.411 4.340 0.000 0.000 0.158 194 L C 0.404 177.295 176.870 0.036 0.000 1.029 194 L CA 0.747 55.610 54.840 0.040 0.000 1.656 194 L CB 0.131 42.213 42.059 0.038 0.000 2.075 194 L HN 0.609 nan 8.230 nan 0.000 0.484 195 D N -1.752 118.672 120.400 0.041 0.000 4.136 195 D HA -0.137 4.503 4.640 0.000 0.000 0.291 195 D C -0.109 176.238 176.300 0.078 0.000 2.238 195 D CA 1.403 55.431 54.000 0.047 0.000 1.141 195 D CB -1.095 39.726 40.800 0.034 0.000 1.027 195 D HN 0.963 nan 8.370 nan 0.000 1.223 196 G N 0.296 109.145 108.800 0.083 0.000 4.836 196 G HA2 0.366 4.326 3.960 0.000 0.000 0.222 196 G HA3 0.366 4.326 3.960 0.000 0.000 0.222 196 G C 0.090 175.050 174.900 0.101 0.000 1.332 196 G CA 0.578 45.746 45.100 0.113 0.000 0.606 196 G HN 0.425 nan 8.290 nan 0.000 0.357 197 N N 0.364 119.123 118.700 0.099 0.000 2.425 197 N HA -0.008 4.732 4.740 0.000 0.000 0.317 197 N C 0.161 175.690 175.510 0.032 0.000 0.662 197 N CA 1.140 54.233 53.050 0.072 0.000 0.791 197 N CB 0.599 39.117 38.487 0.052 0.000 2.252 197 N HN 0.598 nan 8.380 nan 0.000 1.331 198 E N -0.931 119.266 120.200 -0.004 0.000 2.449 198 E HA 0.595 4.945 4.350 0.000 0.000 0.278 198 E C -0.325 176.216 176.600 -0.097 0.000 1.059 198 E CA -0.671 55.655 56.400 -0.122 0.000 0.854 198 E CB 2.076 31.714 29.700 -0.104 0.000 1.465 198 E HN 0.245 nan 8.360 nan 0.000 0.462 199 G N -0.271 108.427 108.800 -0.169 0.000 2.346 199 G HA2 0.337 4.297 3.960 0.000 0.000 0.294 199 G HA3 0.337 4.297 3.960 0.000 0.000 0.294 199 G C -1.545 173.282 174.900 -0.120 0.000 1.294 199 G CA -0.474 44.585 45.100 -0.070 0.000 0.962 199 G HN 1.088 nan 8.290 nan 0.000 0.508 200 L N -2.669 118.522 121.223 -0.054 0.000 2.491 200 L HA 1.014 5.355 4.340 0.000 0.000 0.254 200 L C -1.430 175.406 176.870 -0.056 0.000 1.048 200 L CA -1.111 53.704 54.840 -0.041 0.000 0.855 200 L CB 1.967 44.062 42.059 0.060 0.000 1.466 200 L HN 1.366 nan 8.230 nan 0.000 0.409 201 L N 0.573 121.765 121.223 -0.052 0.000 2.630 201 L HA 0.817 5.157 4.340 0.000 0.000 0.249 201 L C -1.350 175.508 176.870 -0.019 0.000 1.130 201 L CA -0.539 54.279 54.840 -0.037 0.000 0.987 201 L CB 2.345 44.371 42.059 -0.056 0.000 1.575 201 L HN 0.549 nan 8.230 nan 0.000 0.386 202 V N 0.382 120.286 119.914 -0.016 0.000 2.769 202 V HA 0.702 4.822 4.120 0.000 0.000 0.312 202 V C 0.743 176.831 176.094 -0.010 0.000 1.061 202 V CA -0.115 62.180 62.300 -0.008 0.000 0.931 202 V CB 1.116 32.938 31.823 -0.002 0.000 1.010 202 V HN 0.835 nan 8.190 nan 0.000 0.433 203 A N 1.827 124.645 122.820 -0.004 0.000 2.209 203 A HA 0.008 4.328 4.320 0.000 0.000 0.212 203 A C 1.959 179.546 177.584 0.003 0.000 1.158 203 A CA 1.394 53.431 52.037 0.001 0.000 0.742 203 A CB -0.366 18.638 19.000 0.006 0.000 0.790 203 A HN 0.807 nan 8.150 nan 0.000 0.472 204 S N 0.176 115.877 115.700 0.001 0.000 2.377 204 S HA -0.065 4.405 4.470 0.000 0.000 0.223 204 S C 1.736 176.335 174.600 -0.002 0.000 1.030 204 S CA 1.166 59.367 58.200 0.001 0.000 0.970 204 S CB -0.134 63.066 63.200 0.001 0.000 0.830 204 S HN 0.641 nan 8.310 nan 0.000 0.473 205 K N 0.729 121.126 120.400 -0.005 0.000 2.432 205 K HA 0.217 4.537 4.320 0.000 0.000 0.196 205 K C 1.375 177.967 176.600 -0.013 0.000 1.038 205 K CA 0.576 56.857 56.287 -0.009 0.000 0.986 205 K CB -0.077 32.416 32.500 -0.011 0.000 0.782 205 K HN 0.428 nan 8.250 nan 0.000 0.485 206 I N -0.786 119.778 120.570 -0.009 0.000 3.708 206 I HA 0.034 4.204 4.170 0.000 0.000 0.302 206 I C 2.146 178.264 176.117 0.002 0.000 1.255 206 I CA 0.144 61.440 61.300 -0.007 0.000 1.362 206 I CB 0.043 38.045 38.000 0.003 0.000 1.100 206 I HN -0.049 nan 8.210 nan 0.000 0.434 207 A N 1.144 123.968 122.820 0.007 0.000 1.874 207 A HA -0.109 4.211 4.320 0.000 0.000 0.214 207 A C 1.419 179.005 177.584 0.004 0.000 1.189 207 A CA 1.302 53.346 52.037 0.011 0.000 0.615 207 A CB -0.392 18.616 19.000 0.013 0.000 0.830 207 A HN 0.301 nan 8.150 nan 0.000 0.443 208 D N -0.961 119.439 120.400 -0.001 0.000 2.395 208 D HA 0.072 4.712 4.640 0.000 0.000 0.250 208 D C 1.208 177.501 176.300 -0.012 0.000 1.203 208 D CA 0.280 54.277 54.000 -0.005 0.000 0.872 208 D CB 0.170 40.968 40.800 -0.004 0.000 0.941 208 D HN 0.540 nan 8.370 nan 0.000 0.504 209 R N -0.451 120.039 120.500 -0.018 0.000 3.372 209 R HA 0.057 4.397 4.340 0.000 0.000 0.150 209 R C 1.111 177.380 176.300 -0.051 0.000 0.739 209 R CA 0.236 56.316 56.100 -0.033 0.000 1.041 209 R CB 0.320 30.597 30.300 -0.038 0.000 1.530 209 R HN -0.013 nan 8.270 nan 0.000 0.534 210 V N 0.242 120.123 119.914 -0.055 0.000 3.307 210 V HA 0.271 4.391 4.120 0.000 0.000 0.253 210 V C 0.876 176.959 176.094 -0.018 0.000 1.149 210 V CA 0.968 63.220 62.300 -0.081 0.000 1.112 210 V CB 0.600 32.355 31.823 -0.113 0.000 0.777 210 V HN 0.707 nan 8.190 nan 0.000 0.464 211 G N 1.570 110.371 108.800 0.001 0.000 2.270 211 G HA2 -0.175 3.785 3.960 0.000 0.000 0.224 211 G HA3 -0.175 3.785 3.960 0.000 0.000 0.224 211 G C -0.471 174.450 174.900 0.034 0.000 1.079 211 G CA 0.094 45.204 45.100 0.015 0.000 0.807 211 G HN 0.545 nan 8.290 nan 0.000 0.492 212 I N -0.437 120.157 120.570 0.040 0.000 2.656 212 I HA 0.632 4.802 4.170 0.000 0.000 0.292 212 I C 0.526 176.666 176.117 0.039 0.000 1.144 212 I CA -0.713 60.616 61.300 0.049 0.000 1.038 212 I CB 1.864 39.910 38.000 0.077 0.000 1.244 212 I HN 0.244 nan 8.210 nan 0.000 0.420 213 T N 2.394 116.968 114.554 0.033 0.000 2.795 213 T HA 0.066 4.416 4.350 0.000 0.000 0.314 213 T C 1.112 175.828 174.700 0.027 0.000 1.069 213 T CA 0.001 62.117 62.100 0.026 0.000 1.071 213 T CB 0.741 69.623 68.868 0.023 0.000 0.988 213 T HN 0.871 nan 8.240 nan 0.000 0.543 214 R N 1.122 121.634 120.500 0.020 0.000 2.307 214 R HA 0.001 4.341 4.340 0.000 0.000 0.199 214 R C 1.933 178.245 176.300 0.020 0.000 1.000 214 R CA 1.351 57.462 56.100 0.019 0.000 1.023 214 R CB -0.822 29.486 30.300 0.013 0.000 0.908 214 R HN 0.790 nan 8.270 nan 0.000 0.473 215 S N 0.070 115.783 115.700 0.022 0.000 2.404 215 S HA -0.104 4.366 4.470 0.000 0.000 0.223 215 S C 2.152 176.768 174.600 0.027 0.000 1.040 215 S CA 0.739 58.951 58.200 0.021 0.000 0.957 215 S CB -0.836 62.375 63.200 0.019 0.000 0.826 215 S HN 0.188 nan 8.310 nan 0.000 0.491 216 V N 1.606 121.539 119.914 0.032 0.000 2.469 216 V HA -0.091 4.030 4.120 0.000 0.000 0.251 216 V C 2.187 178.307 176.094 0.044 0.000 1.064 216 V CA 1.349 63.673 62.300 0.040 0.000 1.066 216 V CB -1.085 30.767 31.823 0.048 0.000 0.667 216 V HN 0.474 nan 8.190 nan 0.000 0.461 217 I N 0.275 120.870 120.570 0.041 0.000 2.179 217 I HA -0.129 4.041 4.170 0.000 0.000 0.242 217 I C 2.657 178.793 176.117 0.032 0.000 1.088 217 I CA 1.638 62.962 61.300 0.040 0.000 1.357 217 I CB -1.367 36.650 38.000 0.029 0.000 1.051 217 I HN 0.291 nan 8.210 nan 0.000 0.409 218 V N 2.286 122.216 119.914 0.025 0.000 2.453 218 V HA -0.222 3.898 4.120 0.000 0.000 0.247 218 V C 2.089 178.196 176.094 0.021 0.000 1.048 218 V CA 2.228 64.540 62.300 0.020 0.000 1.049 218 V CB -0.920 30.913 31.823 0.017 0.000 0.672 218 V HN 0.643 nan 8.190 nan 0.000 0.457 219 N N 0.081 118.795 118.700 0.024 0.000 2.373 219 N HA 0.112 4.852 4.740 0.000 0.000 0.181 219 N C 1.617 177.142 175.510 0.026 0.000 1.082 219 N CA 0.823 53.886 53.050 0.022 0.000 0.885 219 N CB 0.038 38.536 38.487 0.019 0.000 0.977 219 N HN 0.287 nan 8.380 nan 0.000 0.462 220 A N 1.025 123.867 122.820 0.036 0.000 1.877 220 A HA -0.048 4.272 4.320 0.000 0.000 0.216 220 A C 2.023 179.632 177.584 0.042 0.000 1.186 220 A CA 0.972 53.036 52.037 0.046 0.000 0.620 220 A CB -0.670 18.369 19.000 0.066 0.000 0.822 220 A HN 0.241 nan 8.150 nan 0.000 0.443 221 L N -0.506 120.743 121.223 0.043 0.000 1.989 221 L HA -0.108 4.232 4.340 0.000 0.000 0.211 221 L C 2.539 179.414 176.870 0.009 0.000 1.071 221 L CA 2.098 56.958 54.840 0.032 0.000 0.749 221 L CB -0.983 41.092 42.059 0.026 0.000 0.890 221 L HN 0.400 nan 8.230 nan 0.000 0.431 222 R N -0.483 120.023 120.500 0.010 0.000 2.139 222 R HA -0.214 4.126 4.340 0.000 0.000 0.243 222 R C 2.219 178.517 176.300 -0.003 0.000 1.145 222 R CA 1.563 57.665 56.100 0.004 0.000 0.976 222 R CB -0.013 30.292 30.300 0.008 0.000 0.866 222 R HN 0.344 nan 8.270 nan 0.000 0.449 223 K N -0.123 120.276 120.400 -0.002 0.000 2.062 223 K HA -0.043 4.277 4.320 0.000 0.000 0.205 223 K C 2.042 178.623 176.600 -0.031 0.000 1.051 223 K CA 0.985 57.267 56.287 -0.009 0.000 0.941 223 K CB -0.015 32.486 32.500 0.001 0.000 0.719 223 K HN 0.150 nan 8.250 nan 0.000 0.440 224 L N 0.868 122.061 121.223 -0.050 0.000 2.046 224 L HA -0.183 4.157 4.340 0.000 0.000 0.208 224 L C 2.502 179.307 176.870 -0.107 0.000 1.077 224 L CA 1.348 56.118 54.840 -0.117 0.000 0.747 224 L CB -0.338 41.607 42.059 -0.189 0.000 0.896 224 L HN 0.308 nan 8.230 nan 0.000 0.432 225 E N -0.231 119.929 120.200 -0.066 0.000 2.152 225 E HA -0.153 4.197 4.350 0.000 0.000 0.192 225 E C 2.181 178.761 176.600 -0.032 0.000 0.983 225 E CA 0.995 57.366 56.400 -0.047 0.000 0.818 225 E CB 0.226 29.912 29.700 -0.024 0.000 0.758 225 E HN 0.327 nan 8.360 nan 0.000 0.467 226 S N 0.037 115.721 115.700 -0.026 0.000 2.406 226 S HA -0.037 4.433 4.470 0.000 0.000 0.228 226 S C 1.852 176.439 174.600 -0.021 0.000 1.020 226 S CA 0.718 58.907 58.200 -0.017 0.000 0.965 226 S CB 0.105 63.298 63.200 -0.011 0.000 0.798 226 S HN 0.414 nan 8.310 nan 0.000 0.488 227 A N 0.487 123.288 122.820 -0.032 0.000 2.168 227 A HA 0.399 4.720 4.320 0.000 0.000 0.215 227 A C 1.816 179.379 177.584 -0.034 0.000 1.152 227 A CA 1.129 53.147 52.037 -0.031 0.000 0.716 227 A CB -0.828 18.148 19.000 -0.039 0.000 0.794 227 A HN 0.880 nan 8.150 nan 0.000 0.465 228 G N -2.234 106.541 108.800 -0.041 0.000 2.176 228 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 228 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 228 G C 0.922 175.785 174.900 -0.062 0.000 0.979 228 G CA 0.528 45.605 45.100 -0.037 0.000 0.641 228 G HN 0.661 nan 8.290 nan 0.000 0.530 229 V N 0.724 120.574 119.914 -0.108 0.000 2.626 229 V HA 0.216 4.336 4.120 0.000 0.000 0.252 229 V C 1.486 177.444 176.094 -0.226 0.000 1.067 229 V CA 2.214 64.404 62.300 -0.183 0.000 1.081 229 V CB -0.517 31.132 31.823 -0.290 0.000 0.686 229 V HN 0.866 nan 8.190 nan 0.000 0.468 230 I N -1.934 118.530 120.570 -0.177 0.000 3.191 230 I HA 0.752 4.922 4.170 0.000 0.000 0.313 230 I C -0.995 175.087 176.117 -0.059 0.000 1.193 230 I CA -1.066 60.157 61.300 -0.129 0.000 0.968 230 I CB 2.456 40.371 38.000 -0.143 0.000 1.262 230 I HN 0.186 nan 8.210 nan 0.000 0.456 231 E N 1.373 121.554 120.200 -0.031 0.000 2.343 231 E HA 0.764 5.114 4.350 0.000 0.000 0.270 231 E C -1.489 175.120 176.600 0.014 0.000 0.895 231 E CA -0.876 55.526 56.400 0.005 0.000 0.767 231 E CB 2.186 31.908 29.700 0.036 0.000 1.248 231 E HN 0.757 nan 8.360 nan 0.000 0.440 232 S N 1.641 117.370 115.700 0.049 0.000 2.737 232 S HA 0.359 4.830 4.470 0.000 0.000 0.269 232 S C -0.551 174.117 174.600 0.113 0.000 1.150 232 S CA -1.189 57.058 58.200 0.079 0.000 1.077 232 S CB 0.559 63.777 63.200 0.030 0.000 1.075 232 S HN 0.658 nan 8.310 nan 0.000 0.476 233 R N 1.605 122.220 120.500 0.192 0.000 2.288 233 R HA 0.337 4.677 4.340 0.000 0.000 0.330 233 R C 0.420 176.789 176.300 0.114 0.000 1.069 233 R CA -0.124 56.048 56.100 0.119 0.000 0.941 233 R CB 0.019 30.361 30.300 0.070 0.000 0.998 233 R HN 0.666 nan 8.270 nan 0.000 0.452 234 S N 4.039 119.779 115.700 0.066 0.000 2.803 234 S HA 0.022 4.492 4.470 0.000 0.000 0.226 234 S C 1.018 175.643 174.600 0.043 0.000 0.962 234 S CA -0.405 57.826 58.200 0.052 0.000 0.968 234 S CB -0.902 62.318 63.200 0.032 0.000 0.786 234 S HN 0.691 nan 8.310 nan 0.000 0.527 235 L N -1.093 120.156 121.223 0.043 0.000 7.194 235 L HA -0.242 4.098 4.340 0.000 0.000 0.162 235 L C 1.086 177.961 176.870 0.009 0.000 1.215 235 L CA 0.913 55.765 54.840 0.019 0.000 1.466 235 L CB -1.191 40.883 42.059 0.026 0.000 2.669 235 L HN 0.457 nan 8.230 nan 0.000 1.094 236 G N -0.996 107.806 108.800 0.003 0.000 4.420 236 G HA2 0.482 4.442 3.960 0.000 0.000 0.299 236 G HA3 0.482 4.442 3.960 0.000 0.000 0.299 236 G C 0.427 175.329 174.900 0.004 0.000 1.343 236 G CA 0.455 45.556 45.100 0.001 0.000 1.272 236 G HN 0.618 nan 8.290 nan 0.000 0.610 237 M N -1.494 118.110 119.600 0.008 0.000 2.970 237 M HA -0.195 4.285 4.480 0.000 0.000 0.200 237 M C 1.352 177.657 176.300 0.008 0.000 0.608 237 M CA 1.603 56.907 55.300 0.007 0.000 0.764 237 M CB -0.875 31.728 32.600 0.005 0.000 2.736 237 M HN 0.251 nan 8.290 nan 0.000 0.287 238 K N 0.863 121.267 120.400 0.008 0.000 2.444 238 K HA 0.554 4.874 4.320 0.000 0.000 0.193 238 K C 0.965 177.573 176.600 0.012 0.000 1.024 238 K CA 0.723 57.014 56.287 0.007 0.000 1.077 238 K CB 0.380 32.883 32.500 0.005 0.000 0.833 238 K HN 0.631 nan 8.250 nan 0.000 0.517 239 G N -1.457 107.354 108.800 0.018 0.000 2.341 239 G HA2 0.278 4.238 3.960 0.000 0.000 0.299 239 G HA3 0.278 4.238 3.960 0.000 0.000 0.299 239 G C -1.457 173.463 174.900 0.032 0.000 1.274 239 G CA -0.587 44.527 45.100 0.024 0.000 0.853 239 G HN -0.202 nan 8.290 nan 0.000 0.493 240 T N -0.261 114.317 114.554 0.041 0.000 3.355 240 T HA 0.470 4.820 4.350 0.000 0.000 0.324 240 T C -1.704 173.041 174.700 0.074 0.000 0.932 240 T CA -0.360 61.771 62.100 0.053 0.000 1.032 240 T CB 0.261 69.142 68.868 0.023 0.000 1.027 240 T HN 0.840 nan 8.240 nan 0.000 0.456 241 Y N 7.158 127.448 120.300 -0.018 0.000 2.402 241 Y HA 0.587 5.137 4.550 0.000 0.000 0.333 241 Y C -0.508 175.384 175.900 -0.013 0.000 1.076 241 Y CA -0.595 57.495 58.100 -0.016 0.000 1.299 241 Y CB 0.353 38.809 38.460 -0.008 0.000 1.197 241 Y HN 0.448 nan 8.280 nan 0.000 0.517 242 I N 7.416 127.668 120.570 -0.530 0.000 2.406 242 I HA 0.324 4.494 4.170 0.000 0.000 0.290 242 I C -0.713 175.069 176.117 -0.559 0.000 0.999 242 I CA -0.881 60.172 61.300 -0.411 0.000 1.124 242 I CB 1.579 39.428 38.000 -0.251 0.000 1.289 242 I HN 0.617 nan 8.210 nan 0.000 0.441 243 K N 5.645 125.840 120.400 -0.341 0.000 2.450 243 K HA 0.505 4.825 4.320 0.000 0.000 0.257 243 K C -1.231 175.340 176.600 -0.049 0.000 0.953 243 K CA -0.510 55.663 56.287 -0.191 0.000 0.844 243 K CB 1.836 34.270 32.500 -0.111 0.000 1.103 243 K HN 0.347 nan 8.250 nan 0.000 0.429 244 V N 6.826 126.750 119.914 0.018 0.000 2.439 244 V HA 0.018 4.138 4.120 0.000 0.000 0.271 244 V C 0.858 176.953 176.094 0.002 0.000 1.040 244 V CA -0.039 62.264 62.300 0.004 0.000 1.002 244 V CB 0.432 32.308 31.823 0.089 0.000 1.000 244 V HN 0.715 nan 8.190 nan 0.000 0.477 245 L N 2.224 123.433 121.223 -0.023 0.000 2.693 245 L HA 0.490 4.830 4.340 0.000 0.000 0.235 245 L C 0.864 177.739 176.870 0.007 0.000 1.127 245 L CA 0.655 55.495 54.840 0.001 0.000 0.914 245 L CB -0.087 41.972 42.059 0.001 0.000 1.193 245 L HN 0.471 nan 8.230 nan 0.000 0.502 246 N N 1.758 120.460 118.700 0.002 0.000 2.678 246 N HA 0.088 4.828 4.740 0.000 0.000 0.231 246 N C 0.428 175.977 175.510 0.065 0.000 1.038 246 N CA 0.050 53.118 53.050 0.029 0.000 0.932 246 N CB 0.377 38.875 38.487 0.018 0.000 1.176 246 N HN 0.417 nan 8.380 nan 0.000 0.511 247 N N 2.590 121.321 118.700 0.052 0.000 2.144 247 N HA -0.286 4.454 4.740 0.000 0.000 0.165 247 N C 0.686 176.229 175.510 0.055 0.000 0.756 247 N CA 1.890 54.969 53.050 0.049 0.000 0.879 247 N CB 0.135 38.647 38.487 0.041 0.000 0.975 247 N HN 0.494 nan 8.380 nan 0.000 1.054 248 K N -0.662 119.776 120.400 0.063 0.000 2.444 248 K HA -0.035 4.285 4.320 0.000 0.000 0.193 248 K C 1.396 178.018 176.600 0.037 0.000 1.024 248 K CA -0.100 56.213 56.287 0.043 0.000 1.077 248 K CB -0.032 32.495 32.500 0.045 0.000 0.833 248 K HN 0.291 nan 8.250 nan 0.000 0.517 249 F N 1.968 121.871 119.950 -0.078 0.000 2.102 249 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 249 F C 1.844 177.556 175.800 -0.146 0.000 1.105 249 F CA 0.932 58.853 58.000 -0.132 0.000 1.239 249 F CB -0.311 38.577 39.000 -0.187 0.000 0.991 249 F HN -0.117 nan 8.300 nan 0.000 0.474 250 L N 0.691 121.835 121.223 -0.131 0.000 2.054 250 L HA -0.345 3.995 4.340 0.000 0.000 0.240 250 L C 2.256 178.975 176.870 -0.252 0.000 1.107 250 L CA 2.733 57.469 54.840 -0.173 0.000 0.833 250 L CB -1.038 41.003 42.059 -0.031 0.000 0.929 250 L HN 0.262 nan 8.230 nan 0.000 0.447 251 I N -1.653 118.819 120.570 -0.164 0.000 2.286 251 I HA -0.181 3.989 4.170 0.000 0.000 0.245 251 I C 2.358 178.365 176.117 -0.183 0.000 1.104 251 I CA 1.121 62.339 61.300 -0.137 0.000 1.397 251 I CB -0.507 37.447 38.000 -0.078 0.000 1.072 251 I HN 0.253 nan 8.210 nan 0.000 0.417 252 E N 0.819 120.895 120.200 -0.208 0.000 2.204 252 E HA -0.196 4.154 4.350 0.000 0.000 0.195 252 E C 1.854 178.283 176.600 -0.284 0.000 0.990 252 E CA 0.841 57.123 56.400 -0.198 0.000 0.821 252 E CB -0.210 29.403 29.700 -0.144 0.000 0.750 252 E HN 0.384 nan 8.360 nan 0.000 0.477 253 L N 0.747 121.678 121.223 -0.487 0.000 1.938 253 L HA -0.127 4.213 4.340 0.000 0.000 0.212 253 L C 2.023 178.722 176.870 -0.286 0.000 1.085 253 L CA 2.507 57.033 54.840 -0.523 0.000 0.760 253 L CB -1.027 40.485 42.059 -0.911 0.000 0.888 253 L HN 0.259 nan 8.230 nan 0.000 0.433 254 E N -0.123 119.933 120.200 -0.241 0.000 2.816 254 E HA -0.387 3.963 4.350 0.000 0.000 0.235 254 E C -0.112 176.423 176.600 -0.108 0.000 0.972 254 E CA 2.450 58.767 56.400 -0.139 0.000 1.534 254 E CB -0.723 28.909 29.700 -0.112 0.000 1.465 254 E HN 0.791 nan 8.360 nan 0.000 0.464 255 N N 0.616 119.251 118.700 -0.107 0.000 2.558 255 N HA 0.402 5.142 4.740 0.000 0.000 0.233 255 N C -0.920 174.537 175.510 -0.088 0.000 1.038 255 N CA 0.031 53.033 53.050 -0.080 0.000 0.934 255 N CB 1.165 39.614 38.487 -0.064 0.000 1.175 255 N HN 0.077 nan 8.380 nan 0.000 0.512 256 L N 1.165 122.335 121.223 -0.088 0.000 2.393 256 L HA 0.590 4.930 4.340 0.000 0.000 0.260 256 L C -0.456 176.351 176.870 -0.105 0.000 1.002 256 L CA -0.717 54.059 54.840 -0.107 0.000 0.818 256 L CB 2.359 44.345 42.059 -0.122 0.000 1.369 256 L HN 0.479 nan 8.230 nan 0.000 0.412 257 K N 0.000 120.313 120.400 -0.145 0.000 2.780 257 K HA 0.000 4.320 4.320 0.000 0.000 0.191 257 K CA 0.000 56.178 56.287 -0.182 0.000 0.838 257 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 257 K HN 0.000 nan 8.250 nan 0.000 0.543