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 3f04_1_A DATA FIRST_RESID 8 DATA SEQUENCE GGGGILDSMV XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXEKLGKLQY SLDYDFQNNQ DATA SEQUENCE LLVGIIQAAE LPALDMGGTS DPYVKVFLLP DKKKKFETKV HRKTLNPVFN DATA SEQUENCE EQFTFKVPYS ELGGKTLVMA VYDFDRFSKH DIIGEFKVPM NTVDFGHVTE DATA SEQUENCE EWRDLQSA 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 4.177 3.960 0.361 0.000 0.244 8 G C 0.000 174.900 174.900 -0.001 0.000 0.946 8 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 9 G N -0.166 108.634 108.800 -0.001 0.000 2.408 9 G HA2 0.198 4.375 3.960 0.361 0.000 0.217 9 G HA3 0.198 4.375 3.960 0.361 0.000 0.217 9 G C 1.811 176.711 174.900 -0.001 0.000 1.150 9 G CA 1.755 46.854 45.100 -0.001 0.000 0.776 9 G HN 1.444 nan 8.290 nan 0.000 0.542 10 G N 0.893 109.692 108.800 -0.001 0.000 2.442 10 G HA2 0.021 4.198 3.960 0.361 0.000 0.219 10 G HA3 0.021 4.198 3.960 0.361 0.000 0.219 10 G C 1.755 176.655 174.900 -0.001 0.000 1.141 10 G CA 1.352 46.452 45.100 -0.001 0.000 0.763 10 G HN 0.564 nan 8.290 nan 0.000 0.554 11 G N 1.068 109.868 108.800 -0.000 0.000 2.418 11 G HA2 -0.164 4.013 3.960 0.361 0.000 0.217 11 G HA3 -0.164 4.013 3.960 0.361 0.000 0.217 11 G C 1.640 176.540 174.900 -0.001 0.000 1.158 11 G CA 0.916 46.016 45.100 -0.000 0.000 0.771 11 G HN 0.322 nan 8.290 nan 0.000 0.545 12 I N 0.840 121.410 120.570 -0.001 0.000 2.252 12 I HA -0.040 4.347 4.170 0.361 0.000 0.245 12 I C 2.838 178.954 176.117 -0.002 0.000 1.102 12 I CA 0.710 62.009 61.300 -0.001 0.000 1.385 12 I CB -1.168 36.831 38.000 -0.002 0.000 1.064 12 I HN 0.160 nan 8.210 nan 0.000 0.414 13 L N 0.364 121.586 121.223 -0.002 0.000 2.083 13 L HA -0.239 4.317 4.340 0.361 0.000 0.209 13 L C 2.222 179.091 176.870 -0.002 0.000 1.083 13 L CA 1.526 56.365 54.840 -0.002 0.000 0.752 13 L CB -0.632 41.425 42.059 -0.002 0.000 0.899 13 L HN 0.209 nan 8.230 nan 0.000 0.433 14 D N -0.388 120.012 120.400 -0.001 0.000 2.219 14 D HA -0.156 4.700 4.640 0.361 0.000 0.205 14 D C 2.239 178.539 176.300 0.000 0.000 0.970 14 D CA 1.210 55.210 54.000 -0.000 0.000 0.851 14 D CB 0.160 40.960 40.800 0.000 0.000 0.943 14 D HN 0.289 nan 8.370 nan 0.000 0.488 15 S N -1.078 114.622 115.700 -0.000 0.000 2.527 15 S HA 0.025 4.712 4.470 0.361 0.000 0.222 15 S C 1.024 175.623 174.600 -0.000 0.000 0.985 15 S CA -0.227 57.973 58.200 -0.000 0.000 0.921 15 S CB -0.237 62.963 63.200 -0.000 0.000 0.772 15 S HN 0.013 nan 8.310 nan 0.000 0.529 16 M N 2.216 121.815 119.600 -0.002 0.000 2.226 16 M HA 0.302 4.999 4.480 0.361 0.000 0.324 16 M C 0.661 176.959 176.300 -0.002 0.000 1.112 16 M CA -0.301 54.998 55.300 -0.003 0.000 1.176 16 M CB 0.397 32.994 32.600 -0.005 0.000 1.430 16 M HN -0.008 nan 8.290 nan 0.000 0.462 141 K N 2.279 122.679 120.400 -0.001 0.000 2.111 141 K HA 0.210 4.747 4.320 0.361 0.000 0.249 141 K C 0.277 176.881 176.600 0.007 0.000 1.157 141 K CA 0.164 56.450 56.287 -0.001 0.000 1.048 141 K CB -0.021 32.476 32.500 -0.007 0.000 1.498 141 K HN 0.335 nan 8.250 nan 0.000 0.344 142 L N 1.193 122.424 121.223 0.014 0.000 2.818 142 L HA 0.215 4.772 4.340 0.361 0.000 0.243 142 L C 0.787 177.682 176.870 0.042 0.000 1.185 142 L CA -0.429 54.425 54.840 0.024 0.000 0.988 142 L CB -0.041 42.030 42.059 0.020 0.000 1.292 142 L HN 0.803 nan 8.230 nan 0.000 0.519 143 G N 1.036 109.859 108.800 0.040 0.000 2.655 143 G HA2 -0.142 4.035 3.960 0.361 0.000 0.680 143 G HA3 -0.142 4.035 3.960 0.361 0.000 0.680 143 G C -0.940 174.014 174.900 0.090 0.000 1.302 143 G CA -0.859 44.280 45.100 0.065 0.000 0.872 143 G HN 0.155 nan 8.290 nan 0.000 0.540 144 K N -1.032 119.461 120.400 0.154 0.000 2.477 144 K HA 0.720 5.256 4.320 0.361 0.000 0.255 144 K C -1.220 175.628 176.600 0.414 0.000 0.952 144 K CA -0.910 55.521 56.287 0.240 0.000 0.826 144 K CB 2.743 35.374 32.500 0.220 0.000 1.331 144 K HN 0.618 nan 8.250 nan 0.000 0.437 145 L N 1.480 122.925 121.223 0.370 0.000 2.365 145 L HA 0.343 4.899 4.340 0.361 0.000 0.273 145 L C -1.047 175.899 176.870 0.127 0.000 1.000 145 L CA -0.187 54.848 54.840 0.325 0.000 0.819 145 L CB 1.943 44.245 42.059 0.404 0.000 1.284 145 L HN 0.618 nan 8.230 nan 0.000 0.418 146 Q N 3.555 123.177 119.800 -0.297 0.000 2.290 146 Q HA 0.455 5.012 4.340 0.361 0.000 0.259 146 Q C -1.841 174.058 176.000 -0.168 0.000 0.941 146 Q CA -0.629 54.756 55.803 -0.696 0.000 0.912 146 Q CB 1.341 29.098 28.738 -1.636 0.000 1.244 146 Q HN 0.672 nan 8.270 nan 0.000 0.441 147 Y N 0.153 120.348 120.300 -0.176 0.000 2.609 147 Y HA 0.773 5.540 4.550 0.361 0.000 0.342 147 Y C -1.323 174.552 175.900 -0.042 0.000 1.058 147 Y CA -1.051 57.028 58.100 -0.035 0.000 1.055 147 Y CB 1.239 39.755 38.460 0.094 0.000 1.292 147 Y HN 0.518 nan 8.280 nan 0.000 0.476 148 S N 2.051 117.732 115.700 -0.032 0.000 2.599 148 S HA 0.860 5.547 4.470 0.361 0.000 0.287 148 S C -1.894 172.789 174.600 0.137 0.000 1.105 148 S CA -0.691 57.450 58.200 -0.100 0.000 0.899 148 S CB 2.222 65.382 63.200 -0.066 0.000 1.100 148 S HN 1.094 nan 8.310 nan 0.000 0.482 149 L N 1.146 122.422 121.223 0.088 0.000 2.513 149 L HA 0.841 5.397 4.340 0.361 0.000 0.261 149 L C -2.212 174.713 176.870 0.092 0.000 0.945 149 L CA -0.025 54.906 54.840 0.151 0.000 0.848 149 L CB 2.257 44.451 42.059 0.225 0.000 1.334 149 L HN 1.001 nan 8.230 nan 0.000 0.407 150 D N 2.009 122.471 120.400 0.103 0.000 2.937 150 D HA 0.240 5.096 4.640 0.361 0.000 0.215 150 D C -2.032 174.335 176.300 0.112 0.000 1.274 150 D CA -0.120 53.942 54.000 0.102 0.000 0.869 150 D CB 1.297 42.140 40.800 0.072 0.000 1.675 150 D HN 0.390 nan 8.370 nan 0.000 0.538 151 Y N 2.550 122.878 120.300 0.047 0.000 2.350 151 Y HA 0.322 5.088 4.550 0.361 0.000 0.340 151 Y C -0.247 175.546 175.900 -0.178 0.000 1.006 151 Y CA -0.495 57.570 58.100 -0.059 0.000 1.166 151 Y CB 0.963 39.394 38.460 -0.048 0.000 1.168 151 Y HN 0.217 nan 8.280 nan 0.000 0.502 152 D N 5.700 125.679 120.400 -0.702 0.000 2.422 152 D HA 0.021 4.878 4.640 0.361 0.000 0.227 152 D C 0.105 176.130 176.300 -0.458 0.000 1.190 152 D CA 0.113 53.873 54.000 -0.400 0.000 0.905 152 D CB -0.069 40.557 40.800 -0.291 0.000 1.034 152 D HN 0.557 nan 8.370 nan 0.000 0.507 153 F N 1.463 121.431 119.950 0.030 0.000 2.502 153 F HA -0.077 4.667 4.527 0.363 0.000 0.298 153 F C 2.288 178.128 175.800 0.066 0.000 1.111 153 F CA 0.393 58.488 58.000 0.159 0.000 1.445 153 F CB 0.185 39.280 39.000 0.159 0.000 1.081 153 F HN 0.347 nan 8.300 nan 0.000 0.558 154 Q N -0.196 119.693 119.800 0.149 0.000 2.096 154 Q HA -0.037 4.520 4.340 0.361 0.000 0.197 154 Q C 1.363 177.392 176.000 0.047 0.000 0.964 154 Q CA 1.087 56.944 55.803 0.090 0.000 0.838 154 Q CB -0.528 28.244 28.738 0.057 0.000 0.906 154 Q HN 0.396 nan 8.270 nan 0.000 0.444 155 N N 0.759 119.453 118.700 -0.009 0.000 2.254 155 N HA 0.028 4.984 4.740 0.361 0.000 0.190 155 N C -0.672 174.816 175.510 -0.036 0.000 1.107 155 N CA 0.041 53.076 53.050 -0.024 0.000 0.869 155 N CB 0.283 38.741 38.487 -0.048 0.000 0.983 155 N HN 0.275 nan 8.380 nan 0.000 0.487 156 N N 1.600 120.257 118.700 -0.072 0.000 2.726 156 N HA -0.196 4.761 4.740 0.361 0.000 0.253 156 N C -1.036 174.406 175.510 -0.114 0.000 1.059 156 N CA 0.381 53.430 53.050 -0.002 0.000 0.701 156 N CB -1.016 37.572 38.487 0.167 0.000 0.899 156 N HN 0.519 nan 8.380 nan 0.000 0.548 157 Q N -1.005 118.478 119.800 -0.530 0.000 2.377 157 Q HA 0.598 5.155 4.340 0.361 0.000 0.279 157 Q C -1.498 174.212 176.000 -0.484 0.000 1.049 157 Q CA -1.194 54.433 55.803 -0.292 0.000 0.825 157 Q CB 1.722 30.396 28.738 -0.107 0.000 1.401 157 Q HN 0.155 nan 8.270 nan 0.000 0.404 158 L N 2.735 123.962 121.223 0.008 0.000 2.290 158 L HA 0.432 4.989 4.340 0.361 0.000 0.284 158 L C -1.441 175.549 176.870 0.200 0.000 1.078 158 L CA -0.168 54.780 54.840 0.179 0.000 0.815 158 L CB 0.737 43.017 42.059 0.369 0.000 1.162 158 L HN 0.666 nan 8.230 nan 0.000 0.435 159 L N 6.213 127.508 121.223 0.120 0.000 2.296 159 L HA 0.626 5.183 4.340 0.361 0.000 0.286 159 L C -0.804 176.178 176.870 0.186 0.000 1.023 159 L CA -0.858 54.053 54.840 0.117 0.000 0.812 159 L CB 1.684 43.760 42.059 0.028 0.000 1.223 159 L HN 0.312 nan 8.230 nan 0.000 0.421 160 V N 1.593 121.653 119.914 0.244 0.000 2.531 160 V HA 0.615 4.952 4.120 0.361 0.000 0.301 160 V C 0.354 176.593 176.094 0.242 0.000 1.034 160 V CA -0.547 61.928 62.300 0.292 0.000 0.865 160 V CB 1.855 33.933 31.823 0.425 0.000 0.995 160 V HN 0.871 nan 8.190 nan 0.000 0.424 161 G N 4.888 113.811 108.800 0.206 0.000 2.370 161 G HA2 0.625 4.802 3.960 0.361 0.000 0.317 161 G HA3 0.625 4.802 3.960 0.361 0.000 0.317 161 G C -0.654 174.371 174.900 0.208 0.000 1.162 161 G CA -0.414 44.774 45.100 0.146 0.000 0.922 161 G HN 0.469 nan 8.290 nan 0.000 0.454 162 I N 4.535 125.237 120.570 0.220 0.000 2.307 162 I HA 0.249 4.636 4.170 0.361 0.000 0.287 162 I C 0.876 177.117 176.117 0.207 0.000 1.054 162 I CA -0.390 61.039 61.300 0.217 0.000 1.218 162 I CB 0.822 38.946 38.000 0.206 0.000 1.398 162 I HN 0.468 nan 8.210 nan 0.000 0.475 163 I N 4.948 125.610 120.570 0.154 0.000 2.368 163 I HA -0.045 4.342 4.170 0.361 0.000 0.238 163 I C 0.739 176.943 176.117 0.146 0.000 1.076 163 I CA 0.664 62.017 61.300 0.087 0.000 1.397 163 I CB 0.152 38.111 38.000 -0.069 0.000 1.141 163 I HN 0.619 nan 8.210 nan 0.000 0.430 164 Q N 0.230 120.101 119.800 0.118 0.000 2.578 164 Q HA 0.741 5.297 4.340 0.361 0.000 0.284 164 Q C -1.660 174.465 176.000 0.208 0.000 0.960 164 Q CA -1.090 54.785 55.803 0.119 0.000 0.809 164 Q CB 2.159 30.909 28.738 0.019 0.000 1.462 164 Q HN 0.108 nan 8.270 nan 0.000 0.392 165 A N 0.512 123.483 122.820 0.251 0.000 2.354 165 A HA 1.014 5.551 4.320 0.361 0.000 0.321 165 A C -1.207 176.563 177.584 0.311 0.000 1.125 165 A CA -0.146 52.105 52.037 0.357 0.000 0.799 165 A CB 1.878 21.106 19.000 0.380 0.000 1.293 165 A HN 1.073 nan 8.150 nan 0.000 0.452 166 A N 0.190 123.209 122.820 0.331 0.000 2.475 166 A HA 0.719 5.256 4.320 0.361 0.000 0.301 166 A C -0.207 177.427 177.584 0.084 0.000 1.059 166 A CA -0.167 51.969 52.037 0.164 0.000 0.710 166 A CB 0.379 19.412 19.000 0.056 0.000 1.288 166 A HN 1.227 nan 8.150 nan 0.000 0.408 167 E N 0.228 120.451 120.200 0.037 0.000 2.476 167 E HA -0.178 4.389 4.350 0.361 0.000 0.251 167 E C -0.460 176.163 176.600 0.039 0.000 1.130 167 E CA 0.468 56.878 56.400 0.017 0.000 0.736 167 E CB -1.626 28.061 29.700 -0.021 0.000 1.298 167 E HN 0.600 nan 8.360 nan 0.000 0.400 168 L N 1.087 122.347 121.223 0.062 0.000 2.483 168 L HA 0.184 4.740 4.340 0.361 0.000 0.276 168 L C -1.392 175.506 176.870 0.047 0.000 1.213 168 L CA -1.536 53.345 54.840 0.067 0.000 0.843 168 L CB -0.261 41.852 42.059 0.089 0.000 1.107 168 L HN -0.082 nan 8.230 nan 0.000 0.487 169 P HA 0.107 nan 4.420 nan 0.000 0.271 169 P C -0.673 176.649 177.300 0.035 0.000 1.216 169 P CA -0.385 62.734 63.100 0.031 0.000 0.771 169 P CB 0.849 32.565 31.700 0.026 0.000 0.864 170 A N 4.086 126.924 122.820 0.029 0.000 2.425 170 A HA 0.319 4.856 4.320 0.361 0.000 0.242 170 A C 0.530 178.134 177.584 0.033 0.000 1.077 170 A CA -0.314 51.742 52.037 0.032 0.000 0.781 170 A CB -0.334 18.681 19.000 0.025 0.000 1.020 170 A HN 0.540 nan 8.150 nan 0.000 0.494 171 L N 0.559 121.804 121.223 0.037 0.000 2.469 171 L HA 0.271 4.828 4.340 0.361 0.000 0.253 171 L C -0.050 176.839 176.870 0.031 0.000 1.143 171 L CA -1.005 53.858 54.840 0.037 0.000 0.804 171 L CB 0.229 42.315 42.059 0.045 0.000 1.214 171 L HN 0.618 nan 8.230 nan 0.000 0.476 172 D N 0.727 121.144 120.400 0.029 0.000 2.382 172 D HA 0.150 5.007 4.640 0.361 0.000 0.240 172 D C 0.542 176.856 176.300 0.025 0.000 1.146 172 D CA 0.195 54.210 54.000 0.025 0.000 0.897 172 D CB 0.377 41.191 40.800 0.023 0.000 1.197 172 D HN 0.359 nan 8.370 nan 0.000 0.432 173 M N 0.752 120.364 119.600 0.021 0.000 2.360 173 M HA -0.166 4.530 4.480 0.361 0.000 0.202 173 M C 0.866 177.179 176.300 0.022 0.000 0.390 173 M CA 1.045 56.357 55.300 0.020 0.000 0.470 173 M CB -2.530 30.082 32.600 0.020 0.000 1.637 173 M HN 0.869 nan 8.290 nan 0.000 0.885 174 G N -0.291 108.522 108.800 0.022 0.000 2.249 174 G HA2 -0.094 4.083 3.960 0.361 0.000 0.273 174 G HA3 -0.094 4.083 3.960 0.361 0.000 0.273 174 G C 0.507 175.424 174.900 0.028 0.000 1.036 174 G CA 0.771 45.884 45.100 0.022 0.000 0.824 174 G HN 1.321 nan 8.290 nan 0.000 0.504 175 G N -0.976 107.844 108.800 0.032 0.000 2.462 175 G HA2 0.867 5.044 3.960 0.361 0.000 0.319 175 G HA3 0.867 5.044 3.960 0.361 0.000 0.319 175 G C 0.181 175.108 174.900 0.045 0.000 1.171 175 G CA 0.457 45.581 45.100 0.040 0.000 0.920 175 G HN 1.274 nan 8.290 nan 0.000 0.499 176 T N -2.023 112.562 114.554 0.053 0.000 2.932 176 T HA 0.707 5.274 4.350 0.361 0.000 0.289 176 T C 0.266 175.012 174.700 0.078 0.000 1.039 176 T CA -0.590 61.546 62.100 0.060 0.000 1.024 176 T CB 1.724 70.626 68.868 0.058 0.000 1.090 176 T HN 0.424 nan 8.240 nan 0.000 0.496 177 S N 0.559 116.312 115.700 0.089 0.000 2.686 177 S HA 0.409 5.096 4.470 0.361 0.000 0.270 177 S C -0.484 174.203 174.600 0.146 0.000 1.194 177 S CA -0.887 57.381 58.200 0.114 0.000 0.990 177 S CB 0.278 63.547 63.200 0.115 0.000 1.029 177 S HN 0.784 nan 8.310 nan 0.000 0.560 178 D N 2.544 123.059 120.400 0.192 0.000 2.456 178 D HA 0.263 5.120 4.640 0.361 0.000 0.287 178 D C -2.585 173.918 176.300 0.337 0.000 1.186 178 D CA -1.200 52.947 54.000 0.245 0.000 0.916 178 D CB 0.855 41.822 40.800 0.278 0.000 1.029 178 D HN 0.222 nan 8.370 nan 0.000 0.498 179 P HA 0.107 nan 4.420 nan 0.000 0.275 179 P C -0.820 176.849 177.300 0.615 0.000 1.227 179 P CA -0.130 63.209 63.100 0.398 0.000 0.781 179 P CB 0.518 32.435 31.700 0.363 0.000 0.906 180 Y N -0.081 120.446 120.300 0.378 0.000 2.625 180 Y HA 0.694 5.467 4.550 0.370 0.000 0.338 180 Y C -1.613 174.356 175.900 0.114 0.000 1.123 180 Y CA -1.564 56.709 58.100 0.288 0.000 1.046 180 Y CB 0.728 39.329 38.460 0.235 0.000 1.299 180 Y HN 0.092 nan 8.280 nan 0.000 0.464 181 V N 2.368 122.249 119.914 -0.055 0.000 2.495 181 V HA 0.456 4.793 4.120 0.361 0.000 0.298 181 V C -0.581 175.529 176.094 0.026 0.000 1.031 181 V CA -1.249 60.965 62.300 -0.143 0.000 0.871 181 V CB 1.565 33.166 31.823 -0.371 0.000 0.988 181 V HN 0.737 nan 8.190 nan 0.000 0.432 182 K N 2.980 123.434 120.400 0.089 0.000 2.156 182 K HA 0.771 5.308 4.320 0.361 0.000 0.271 182 K C -1.236 175.439 176.600 0.125 0.000 0.995 182 K CA -0.581 55.802 56.287 0.160 0.000 0.890 182 K CB 2.077 34.729 32.500 0.253 0.000 1.073 182 K HN 0.469 nan 8.250 nan 0.000 0.454 183 V N 4.513 124.488 119.914 0.101 0.000 2.577 183 V HA 0.578 4.915 4.120 0.361 0.000 0.303 183 V C -0.897 175.367 176.094 0.284 0.000 1.042 183 V CA -0.918 61.391 62.300 0.015 0.000 0.872 183 V CB 0.548 32.275 31.823 -0.161 0.000 0.998 183 V HN 0.796 nan 8.190 nan 0.000 0.423 184 F N 2.689 122.626 119.950 -0.021 0.000 2.773 184 F HA 0.812 5.555 4.527 0.360 0.000 0.314 184 F C -1.808 173.861 175.800 -0.219 0.000 1.160 184 F CA -1.403 56.575 58.000 -0.037 0.000 0.920 184 F CB 1.359 40.289 39.000 -0.116 0.000 1.323 184 F HN 0.272 nan 8.300 nan 0.000 0.457 185 L N 2.581 123.753 121.223 -0.085 0.000 2.325 185 L HA 0.647 5.204 4.340 0.361 0.000 0.278 185 L C -0.744 176.117 176.870 -0.015 0.000 1.023 185 L CA -0.893 53.812 54.840 -0.225 0.000 0.811 185 L CB 1.843 43.721 42.059 -0.301 0.000 1.249 185 L HN 0.568 nan 8.230 nan 0.000 0.431 186 L N 4.031 125.214 121.223 -0.068 0.000 2.334 186 L HA 0.443 5.000 4.340 0.361 0.000 0.275 186 L C -1.637 175.209 176.870 -0.039 0.000 1.036 186 L CA -1.475 53.363 54.840 -0.004 0.000 0.807 186 L CB 1.949 44.004 42.059 -0.008 0.000 1.231 186 L HN 0.411 nan 8.230 nan 0.000 0.438 187 P HA 0.051 nan 4.420 nan 0.000 0.257 187 P C -0.576 176.726 177.300 0.004 0.000 1.281 187 P CA -0.274 62.825 63.100 -0.001 0.000 0.826 187 P CB 0.009 31.703 31.700 -0.009 0.000 1.237 188 D N 1.887 122.289 120.400 0.004 0.000 2.571 188 D HA -0.083 4.773 4.640 0.361 0.000 0.231 188 D C 1.285 177.585 176.300 0.000 0.000 1.133 188 D CA 0.801 54.805 54.000 0.007 0.000 0.862 188 D CB 0.660 41.471 40.800 0.019 0.000 1.179 188 D HN 0.166 nan 8.370 nan 0.000 0.474 189 K N 0.730 121.118 120.400 -0.020 0.000 2.358 189 K HA 0.098 4.635 4.320 0.361 0.000 0.197 189 K C 0.268 176.826 176.600 -0.070 0.000 1.025 189 K CA -0.103 56.157 56.287 -0.046 0.000 1.104 189 K CB 0.299 32.774 32.500 -0.041 0.000 0.855 189 K HN -0.028 nan 8.250 nan 0.000 0.531 190 K N 1.944 122.308 120.400 -0.060 0.000 2.397 190 K HA -0.016 4.521 4.320 0.361 0.000 0.265 190 K C -0.128 176.383 176.600 -0.148 0.000 0.982 190 K CA -0.014 56.222 56.287 -0.084 0.000 0.931 190 K CB 0.340 32.800 32.500 -0.067 0.000 0.943 190 K HN 0.226 nan 8.250 nan 0.000 0.501 191 K N 2.173 122.478 120.400 -0.158 0.000 2.489 191 K HA -0.054 4.483 4.320 0.361 0.000 0.278 191 K C -0.315 176.102 176.600 -0.304 0.000 1.000 191 K CA 0.367 56.539 56.287 -0.193 0.000 1.012 191 K CB 0.415 32.840 32.500 -0.124 0.000 0.903 191 K HN 0.252 nan 8.250 nan 0.000 0.485 192 K N 3.261 123.480 120.400 -0.301 0.000 2.326 192 K HA 0.079 4.616 4.320 0.361 0.000 0.275 192 K C -0.334 176.140 176.600 -0.209 0.000 1.018 192 K CA -0.272 55.839 56.287 -0.294 0.000 0.962 192 K CB 0.334 32.615 32.500 -0.365 0.000 0.953 192 K HN 0.256 nan 8.250 nan 0.000 0.475 193 F N 1.587 121.501 119.950 -0.061 0.000 2.380 193 F HA 0.212 4.954 4.527 0.358 0.000 0.325 193 F C 0.672 176.333 175.800 -0.232 0.000 1.136 193 F CA -0.293 57.578 58.000 -0.214 0.000 1.171 193 F CB 0.640 39.309 39.000 -0.551 0.000 1.230 193 F HN 0.426 nan 8.300 nan 0.000 0.554 194 E N -0.492 119.759 120.200 0.084 0.000 2.331 194 E HA 0.319 4.886 4.350 0.361 0.000 0.275 194 E C -0.818 175.941 176.600 0.264 0.000 0.895 194 E CA -0.935 55.543 56.400 0.130 0.000 0.753 194 E CB 2.208 32.013 29.700 0.174 0.000 1.216 194 E HN 0.641 nan 8.360 nan 0.000 0.434 195 T N -0.557 114.173 114.554 0.294 0.000 2.788 195 T HA 0.292 4.859 4.350 0.361 0.000 0.287 195 T C 0.383 175.257 174.700 0.290 0.000 1.007 195 T CA -0.753 61.570 62.100 0.370 0.000 1.005 195 T CB 0.717 69.713 68.868 0.213 0.000 1.012 195 T HN 0.233 nan 8.240 nan 0.000 0.530 196 K N 0.355 120.927 120.400 0.288 0.000 2.276 196 K HA 0.351 4.888 4.320 0.361 0.000 0.259 196 K C -0.396 176.371 176.600 0.278 0.000 1.001 196 K CA -0.623 55.763 56.287 0.165 0.000 0.927 196 K CB 0.453 33.005 32.500 0.086 0.000 0.969 196 K HN 0.360 nan 8.250 nan 0.000 0.490 197 V N 3.177 123.116 119.914 0.041 0.000 2.530 197 V HA 0.030 4.367 4.120 0.361 0.000 0.282 197 V C 0.140 176.257 176.094 0.038 0.000 1.048 197 V CA -0.243 62.114 62.300 0.095 0.000 0.997 197 V CB 0.463 32.122 31.823 -0.273 0.000 0.987 197 V HN 0.607 nan 8.190 nan 0.000 0.477 198 H N 5.423 124.592 119.070 0.164 0.000 2.541 198 H HA 0.394 5.170 4.556 0.366 0.000 0.316 198 H C -0.152 175.216 175.328 0.066 0.000 1.043 198 H CA -0.916 55.172 56.048 0.066 0.000 1.232 198 H CB 1.178 30.931 29.762 -0.015 0.000 1.406 198 H HN 0.474 nan 8.280 nan 0.000 0.469 199 R N 2.647 123.190 120.500 0.071 0.000 2.438 199 R HA 0.017 4.573 4.340 0.361 0.000 0.287 199 R C 0.363 176.715 176.300 0.088 0.000 1.077 199 R CA -0.632 55.514 56.100 0.076 0.000 1.034 199 R CB 0.309 30.625 30.300 0.026 0.000 0.993 199 R HN 0.588 nan 8.270 nan 0.000 0.459 200 K N -0.130 120.329 120.400 0.099 0.000 3.730 200 K HA -0.203 4.334 4.320 0.361 0.000 0.276 200 K C -0.383 176.260 176.600 0.071 0.000 0.904 200 K CA 1.164 57.500 56.287 0.082 0.000 0.741 200 K CB -1.085 31.454 32.500 0.065 0.000 1.542 200 K HN 0.808 nan 8.250 nan 0.000 0.446 201 T N -0.404 114.199 114.554 0.081 0.000 3.097 201 T HA 0.510 5.077 4.350 0.361 0.000 0.332 201 T C 0.144 174.880 174.700 0.060 0.000 1.269 201 T CA -0.973 61.162 62.100 0.058 0.000 1.076 201 T CB 0.828 69.722 68.868 0.043 0.000 1.209 201 T HN 0.182 nan 8.240 nan 0.000 0.474 202 L N 3.435 124.686 121.223 0.046 0.000 2.607 202 L HA 0.449 5.006 4.340 0.361 0.000 0.228 202 L C 0.781 177.678 176.870 0.044 0.000 1.123 202 L CA -0.021 54.851 54.840 0.052 0.000 0.890 202 L CB 0.075 42.161 42.059 0.044 0.000 1.103 202 L HN 0.549 nan 8.230 nan 0.000 0.468 203 N N 0.867 119.577 118.700 0.017 0.000 2.687 203 N HA 0.228 5.185 4.740 0.361 0.000 0.275 203 N C -2.628 172.835 175.510 -0.079 0.000 1.789 203 N CA -0.635 52.418 53.050 0.005 0.000 0.806 203 N CB 1.424 39.921 38.487 0.016 0.000 1.256 203 N HN 0.003 nan 8.380 nan 0.000 0.500 204 P HA 0.184 nan 4.420 nan 0.000 0.278 204 P C -0.161 176.742 177.300 -0.661 0.000 1.238 204 P CA -0.217 62.565 63.100 -0.530 0.000 0.794 204 P CB 1.766 32.929 31.700 -0.895 0.000 0.955 205 V N 4.344 123.878 119.914 -0.633 0.000 2.334 205 V HA 0.138 4.475 4.120 0.361 0.000 0.281 205 V C 0.853 176.610 176.094 -0.562 0.000 1.016 205 V CA -0.040 62.007 62.300 -0.421 0.000 0.832 205 V CB 0.202 31.935 31.823 -0.151 0.000 0.999 205 V HN 0.420 nan 8.190 nan 0.000 0.439 206 F N 1.642 121.489 119.950 -0.172 0.000 2.179 206 F HA 0.124 4.862 4.527 0.351 0.000 0.292 206 F C 1.545 177.361 175.800 0.027 0.000 1.089 206 F CA 0.074 58.028 58.000 -0.077 0.000 1.295 206 F CB -0.175 38.833 39.000 0.013 0.000 1.041 206 F HN 0.535 nan 8.300 nan 0.000 0.487 207 N N 1.888 120.700 118.700 0.186 0.000 2.705 207 N HA -0.214 4.743 4.740 0.361 0.000 0.255 207 N C -0.811 174.737 175.510 0.063 0.000 1.008 207 N CA 0.683 53.789 53.050 0.093 0.000 0.742 207 N CB -1.262 37.254 38.487 0.049 0.000 0.906 207 N HN 0.505 nan 8.380 nan 0.000 0.541 208 E N -0.092 120.146 120.200 0.064 0.000 2.277 208 E HA 0.412 4.979 4.350 0.361 0.000 0.266 208 E C -0.296 176.155 176.600 -0.249 0.000 0.901 208 E CA -0.657 55.670 56.400 -0.121 0.000 0.782 208 E CB 2.194 31.826 29.700 -0.114 0.000 1.228 208 E HN 0.230 nan 8.360 nan 0.000 0.424 209 Q N 2.094 121.597 119.800 -0.496 0.000 2.365 209 Q HA 0.503 5.060 4.340 0.361 0.000 0.269 209 Q C -1.722 173.780 176.000 -0.831 0.000 1.061 209 Q CA -0.550 55.000 55.803 -0.423 0.000 0.816 209 Q CB 1.061 29.662 28.738 -0.229 0.000 1.325 209 Q HN 0.369 nan 8.270 nan 0.000 0.446 210 F N 0.214 120.077 119.950 -0.146 0.000 2.577 210 F HA 0.548 5.289 4.527 0.357 0.000 0.318 210 F C -0.247 175.372 175.800 -0.301 0.000 1.065 210 F CA -0.640 57.141 58.000 -0.364 0.000 0.929 210 F CB 2.732 41.503 39.000 -0.382 0.000 1.237 210 F HN 0.320 nan 8.300 nan 0.000 0.468 211 T N 2.188 116.551 114.554 -0.320 0.000 2.848 211 T HA 0.581 5.147 4.350 0.361 0.000 0.285 211 T C -1.322 173.243 174.700 -0.225 0.000 0.995 211 T CA -0.520 61.481 62.100 -0.165 0.000 0.970 211 T CB 0.689 69.475 68.868 -0.138 0.000 0.976 211 T HN 0.223 nan 8.240 nan 0.000 0.441 212 F N 2.338 122.393 119.950 0.175 0.000 2.403 212 F HA 0.400 5.144 4.527 0.361 0.000 0.355 212 F C 0.772 176.654 175.800 0.136 0.000 1.119 212 F CA -1.073 57.057 58.000 0.217 0.000 1.007 212 F CB 1.360 40.487 39.000 0.212 0.000 1.194 212 F HN 0.218 nan 8.300 nan 0.000 0.443 213 K N 3.840 124.392 120.400 0.253 0.000 2.171 213 K HA 0.451 4.988 4.320 0.361 0.000 0.274 213 K C -1.001 175.716 176.600 0.194 0.000 1.110 213 K CA -0.142 56.248 56.287 0.172 0.000 0.952 213 K CB 0.606 33.175 32.500 0.114 0.000 1.309 213 K HN 0.334 nan 8.250 nan 0.000 0.414 214 V N 4.655 124.707 119.914 0.230 0.000 2.612 214 V HA 0.221 4.557 4.120 0.361 0.000 0.301 214 V C -2.390 173.851 176.094 0.245 0.000 1.059 214 V CA -2.324 60.098 62.300 0.203 0.000 0.886 214 V CB 1.881 33.815 31.823 0.185 0.000 1.007 214 V HN 0.529 nan 8.190 nan 0.000 0.426 215 P HA 0.056 nan 4.420 nan 0.000 0.267 215 P C 0.339 177.680 177.300 0.069 0.000 1.200 215 P CA 0.123 63.329 63.100 0.176 0.000 0.772 215 P CB 0.514 32.279 31.700 0.108 0.000 0.855 216 Y N 3.238 123.474 120.300 -0.106 0.000 2.114 216 Y HA -0.328 4.439 4.550 0.361 0.000 0.282 216 Y C 2.330 178.065 175.900 -0.274 0.000 1.165 216 Y CA 2.705 60.531 58.100 -0.458 0.000 1.148 216 Y CB -0.835 37.331 38.460 -0.490 0.000 0.972 216 Y HN 0.412 nan 8.280 nan 0.000 0.504 217 S N -0.421 115.213 115.700 -0.109 0.000 2.420 217 S HA -0.249 4.438 4.470 0.361 0.000 0.237 217 S C 1.454 175.916 174.600 -0.230 0.000 1.023 217 S CA 1.719 59.832 58.200 -0.145 0.000 0.991 217 S CB -0.543 62.665 63.200 0.015 0.000 0.792 217 S HN 0.749 nan 8.310 nan 0.000 0.488 218 E N -0.087 119.997 120.200 -0.193 0.000 2.474 218 E HA 0.249 4.816 4.350 0.361 0.000 0.195 218 E C 1.462 177.960 176.600 -0.171 0.000 1.039 218 E CA -0.096 56.223 56.400 -0.136 0.000 0.881 218 E CB 0.015 29.681 29.700 -0.056 0.000 0.970 218 E HN 0.353 nan 8.360 nan 0.000 0.486 219 L N 0.438 121.481 121.223 -0.299 0.000 2.131 219 L HA 0.110 4.667 4.340 0.361 0.000 0.206 219 L C 2.166 178.933 176.870 -0.171 0.000 1.087 219 L CA 1.463 56.165 54.840 -0.229 0.000 0.767 219 L CB -0.558 41.337 42.059 -0.272 0.000 0.917 219 L HN 0.113 nan 8.230 nan 0.000 0.441 220 G N -1.017 107.622 108.800 -0.268 0.000 2.479 220 G HA2 -0.228 3.949 3.960 0.361 0.000 0.220 220 G HA3 -0.228 3.949 3.960 0.361 0.000 0.220 220 G C 1.380 176.243 174.900 -0.063 0.000 1.115 220 G CA 0.612 45.639 45.100 -0.120 0.000 0.757 220 G HN 0.556 nan 8.290 nan 0.000 0.560 221 G N -0.460 108.292 108.800 -0.079 0.000 3.042 221 G HA2 0.244 4.421 3.960 0.361 0.000 0.212 221 G HA3 0.244 4.421 3.960 0.361 0.000 0.212 221 G C 0.763 175.630 174.900 -0.054 0.000 1.166 221 G CA -0.251 44.816 45.100 -0.054 0.000 0.767 221 G HN 0.381 nan 8.290 nan 0.000 0.546 222 K N -0.055 120.306 120.400 -0.066 0.000 2.132 222 K HA 0.604 5.141 4.320 0.361 0.000 0.241 222 K C -0.835 175.706 176.600 -0.097 0.000 1.000 222 K CA -0.290 55.949 56.287 -0.081 0.000 0.911 222 K CB 1.400 33.842 32.500 -0.097 0.000 1.093 222 K HN -0.086 nan 8.250 nan 0.000 0.460 223 T N 1.516 115.991 114.554 -0.132 0.000 2.879 223 T HA 0.247 4.814 4.350 0.361 0.000 0.290 223 T C -1.264 173.273 174.700 -0.273 0.000 0.993 223 T CA -0.714 61.286 62.100 -0.167 0.000 0.975 223 T CB 1.003 69.791 68.868 -0.134 0.000 0.981 223 T HN 0.265 nan 8.240 nan 0.000 0.439 224 L N 5.071 126.102 121.223 -0.320 0.000 2.290 224 L HA 0.666 5.223 4.340 0.361 0.000 0.284 224 L C -0.846 175.684 176.870 -0.567 0.000 1.078 224 L CA -0.038 54.526 54.840 -0.460 0.000 0.815 224 L CB 0.616 42.433 42.059 -0.404 0.000 1.162 224 L HN 0.445 nan 8.230 nan 0.000 0.435 225 V N 6.425 125.848 119.914 -0.819 0.000 2.555 225 V HA 0.526 4.862 4.120 0.361 0.000 0.302 225 V C -0.062 175.460 176.094 -0.954 0.000 1.038 225 V CA -0.544 61.176 62.300 -0.966 0.000 0.887 225 V CB 1.692 32.751 31.823 -1.274 0.000 0.991 225 V HN 0.782 nan 8.190 nan 0.000 0.434 226 M N 4.013 123.071 119.600 -0.902 0.000 2.190 226 M HA 0.777 5.474 4.480 0.361 0.000 0.312 226 M C -0.505 175.498 176.300 -0.494 0.000 0.990 226 M CA -0.326 54.550 55.300 -0.706 0.000 0.927 226 M CB 2.146 34.213 32.600 -0.888 0.000 1.571 226 M HN 0.742 nan 8.290 nan 0.000 0.427 227 A N 3.303 126.010 122.820 -0.189 0.000 2.359 227 A HA 0.793 5.330 4.320 0.361 0.000 0.303 227 A C -0.967 176.577 177.584 -0.067 0.000 1.066 227 A CA -0.686 51.295 52.037 -0.093 0.000 0.730 227 A CB 1.226 20.276 19.000 0.084 0.000 1.211 227 A HN 0.579 nan 8.150 nan 0.000 0.439 228 V N 3.022 122.846 119.914 -0.150 0.000 2.407 228 V HA 0.426 4.763 4.120 0.361 0.000 0.278 228 V C -0.769 175.157 176.094 -0.281 0.000 1.037 228 V CA -0.162 62.064 62.300 -0.123 0.000 0.900 228 V CB 0.339 32.162 31.823 0.001 0.000 0.983 228 V HN 0.786 nan 8.190 nan 0.000 0.459 229 Y N 1.479 121.567 120.300 -0.354 0.000 2.587 229 Y HA 0.515 5.280 4.550 0.358 0.000 0.337 229 Y C 0.092 175.902 175.900 -0.149 0.000 1.065 229 Y CA -1.094 56.816 58.100 -0.317 0.000 1.126 229 Y CB 1.561 39.686 38.460 -0.558 0.000 1.279 229 Y HN 0.567 nan 8.280 nan 0.000 0.489 230 D N 1.670 122.187 120.400 0.194 0.000 2.412 230 D HA 0.110 4.967 4.640 0.361 0.000 0.224 230 D C -1.032 175.401 176.300 0.222 0.000 1.093 230 D CA -0.475 53.651 54.000 0.211 0.000 0.850 230 D CB 0.034 40.917 40.800 0.140 0.000 1.046 230 D HN 0.306 nan 8.370 nan 0.000 0.507 231 F N 3.080 123.111 119.950 0.135 0.000 2.572 231 F HA 0.255 4.720 4.527 -0.104 0.000 0.370 231 F C -0.005 175.656 175.800 -0.231 0.000 1.103 231 F CA 0.241 58.096 58.000 -0.240 0.000 1.286 231 F CB 0.618 39.527 39.000 -0.152 0.000 1.105 231 F HN 0.298 nan 8.300 nan 0.000 0.583 232 D N 3.795 123.411 120.400 -1.306 0.000 2.934 232 D HA 0.263 5.120 4.640 0.361 0.000 0.230 232 D C 0.358 176.016 176.300 -1.070 0.000 1.204 232 D CA -0.658 52.868 54.000 -0.790 0.000 0.873 232 D CB 1.436 42.102 40.800 -0.223 0.000 1.645 232 D HN 0.500 nan 8.370 nan 0.000 0.502 233 R N 2.175 122.160 120.500 -0.858 0.000 2.189 233 R HA 0.129 4.686 4.340 0.361 0.000 0.218 233 R C 0.416 176.210 176.300 -0.843 0.000 1.074 233 R CA 1.535 57.102 56.100 -0.888 0.000 0.991 233 R CB -0.007 29.664 30.300 -1.048 0.000 0.883 233 R HN 0.486 nan 8.270 nan 0.000 0.457 234 F N -1.543 118.360 119.950 -0.080 0.000 2.706 234 F HA 0.474 5.276 4.527 0.458 0.000 0.313 234 F C 0.033 175.819 175.800 -0.022 0.000 1.096 234 F CA -0.342 57.639 58.000 -0.031 0.000 1.219 234 F CB 0.691 39.682 39.000 -0.014 0.000 1.051 234 F HN -0.230 nan 8.300 nan 0.000 0.568 235 S N -0.651 115.101 115.700 0.087 0.000 2.651 235 S HA 0.446 5.133 4.470 0.361 0.000 0.279 235 S C -0.955 173.680 174.600 0.058 0.000 1.148 235 S CA -1.341 56.903 58.200 0.073 0.000 0.837 235 S CB 1.845 65.097 63.200 0.086 0.000 1.138 235 S HN 0.125 nan 8.310 nan 0.000 0.478 236 K N 0.938 121.360 120.400 0.037 0.000 2.524 236 K HA 0.073 4.610 4.320 0.361 0.000 0.279 236 K C -0.748 175.937 176.600 0.142 0.000 0.993 236 K CA 0.735 57.031 56.287 0.015 0.000 1.030 236 K CB -0.447 32.062 32.500 0.015 0.000 0.891 236 K HN 0.635 nan 8.250 nan 0.000 0.488 237 H N 2.019 121.113 119.070 0.040 0.000 2.899 237 H HA 0.046 4.831 4.556 0.381 0.000 0.303 237 H C -0.545 174.916 175.328 0.221 0.000 1.042 237 H CA -0.923 55.203 56.048 0.130 0.000 1.479 237 H CB 0.535 30.433 29.762 0.227 0.000 1.493 237 H HN 0.628 nan 8.280 nan 0.000 0.534 238 D N 2.897 123.463 120.400 0.277 0.000 2.389 238 D HA 0.039 4.896 4.640 0.361 0.000 0.247 238 D C 0.429 176.806 176.300 0.128 0.000 1.128 238 D CA -0.082 54.021 54.000 0.171 0.000 0.884 238 D CB 1.187 42.044 40.800 0.096 0.000 1.194 238 D HN 0.422 nan 8.370 nan 0.000 0.441 239 I N 2.421 122.962 120.570 -0.049 0.000 2.474 239 I HA 0.059 4.446 4.170 0.361 0.000 0.287 239 I C 0.980 176.961 176.117 -0.226 0.000 1.048 239 I CA -0.282 60.753 61.300 -0.441 0.000 1.383 239 I CB 0.683 38.346 38.000 -0.561 0.000 1.412 239 I HN 0.363 nan 8.210 nan 0.000 0.531 240 I N 5.974 126.402 120.570 -0.236 0.000 2.385 240 I HA 0.282 4.669 4.170 0.361 0.000 0.244 240 I C 1.071 177.135 176.117 -0.089 0.000 1.089 240 I CA 0.575 61.816 61.300 -0.098 0.000 1.410 240 I CB -0.168 37.811 38.000 -0.035 0.000 1.117 240 I HN 0.719 nan 8.210 nan 0.000 0.429 241 G N 0.462 109.188 108.800 -0.123 0.000 2.451 241 G HA2 0.511 4.688 3.960 0.361 0.000 0.292 241 G HA3 0.511 4.688 3.960 0.361 0.000 0.292 241 G C -1.958 172.906 174.900 -0.060 0.000 1.427 241 G CA -0.432 44.631 45.100 -0.062 0.000 0.792 241 G HN 0.201 nan 8.290 nan 0.000 0.498 242 E N -1.619 118.584 120.200 0.005 0.000 2.454 242 E HA 0.848 5.415 4.350 0.361 0.000 0.279 242 E C -1.039 175.638 176.600 0.130 0.000 1.029 242 E CA -1.082 55.310 56.400 -0.013 0.000 0.831 242 E CB 1.793 31.437 29.700 -0.094 0.000 1.405 242 E HN 1.484 nan 8.360 nan 0.000 0.463 243 F N -2.174 117.713 119.950 -0.106 0.000 2.713 243 F HA 0.759 5.503 4.527 0.361 0.000 0.311 243 F C -1.453 174.247 175.800 -0.168 0.000 1.141 243 F CA -1.130 56.806 58.000 -0.106 0.000 0.939 243 F CB 1.649 40.606 39.000 -0.072 0.000 1.325 243 F HN 0.386 nan 8.300 nan 0.000 0.453 244 K N 1.437 121.818 120.400 -0.031 0.000 2.375 244 K HA 0.746 5.283 4.320 0.361 0.000 0.249 244 K C -1.769 174.804 176.600 -0.046 0.000 0.942 244 K CA -1.265 54.920 56.287 -0.169 0.000 0.806 244 K CB 3.040 35.462 32.500 -0.130 0.000 1.227 244 K HN 0.534 nan 8.250 nan 0.000 0.430 245 V N 3.528 123.355 119.914 -0.145 0.000 2.305 245 V HA 0.223 4.560 4.120 0.361 0.000 0.275 245 V C -2.455 173.582 176.094 -0.094 0.000 1.020 245 V CA -2.088 60.169 62.300 -0.071 0.000 0.811 245 V CB 0.928 32.695 31.823 -0.093 0.000 1.031 245 V HN 0.613 nan 8.190 nan 0.000 0.439 246 P HA 0.172 nan 4.420 nan 0.000 0.267 246 P C 1.134 178.409 177.300 -0.041 0.000 1.205 246 P CA -0.079 62.990 63.100 -0.051 0.000 0.765 246 P CB 0.608 32.294 31.700 -0.022 0.000 0.828 247 M N 2.539 122.114 119.600 -0.042 0.000 2.202 247 M HA -0.147 4.550 4.480 0.361 0.000 0.262 247 M C 1.249 177.600 176.300 0.084 0.000 1.063 247 M CA 1.795 57.096 55.300 0.001 0.000 1.097 247 M CB -1.411 31.209 32.600 0.033 0.000 1.382 247 M HN 0.433 nan 8.290 nan 0.000 0.413 248 N N -0.010 118.731 118.700 0.067 0.000 2.521 248 N HA -0.082 4.875 4.740 0.361 0.000 0.188 248 N C 1.126 176.692 175.510 0.093 0.000 1.146 248 N CA 1.429 54.542 53.050 0.105 0.000 0.893 248 N CB -0.987 37.534 38.487 0.056 0.000 0.975 248 N HN 0.459 nan 8.380 nan 0.000 0.451 249 T N -3.941 110.643 114.554 0.049 0.000 2.990 249 T HA 0.242 4.809 4.350 0.361 0.000 0.250 249 T C 0.478 175.186 174.700 0.013 0.000 1.041 249 T CA -0.366 61.756 62.100 0.036 0.000 1.010 249 T CB -0.342 68.540 68.868 0.024 0.000 1.003 249 T HN -0.099 nan 8.240 nan 0.000 0.499 250 V N 3.096 122.975 119.914 -0.058 0.000 2.637 250 V HA 0.260 4.597 4.120 0.361 0.000 0.296 250 V C 0.270 176.264 176.094 -0.166 0.000 1.046 250 V CA -0.540 61.642 62.300 -0.197 0.000 1.066 250 V CB 0.900 32.430 31.823 -0.488 0.000 0.968 250 V HN 0.398 nan 8.190 nan 0.000 0.483 251 D N 3.233 123.591 120.400 -0.069 0.000 2.453 251 D HA 0.219 5.076 4.640 0.361 0.000 0.223 251 D C 0.667 177.038 176.300 0.118 0.000 1.183 251 D CA -0.180 53.870 54.000 0.084 0.000 0.933 251 D CB 0.161 41.024 40.800 0.104 0.000 1.038 251 D HN 0.386 nan 8.370 nan 0.000 0.513 252 F N 1.419 121.508 119.950 0.232 0.000 2.307 252 F HA 0.035 4.779 4.527 0.362 0.000 0.301 252 F C 2.460 178.428 175.800 0.281 0.000 1.076 252 F CA 1.015 59.189 58.000 0.289 0.000 1.383 252 F CB 0.156 39.379 39.000 0.370 0.000 1.055 252 F HN 0.488 nan 8.300 nan 0.000 0.526 253 G N -1.637 107.352 108.800 0.315 0.000 3.518 253 G HA2 0.279 4.456 3.960 0.361 0.000 0.273 253 G HA3 0.279 4.456 3.960 0.361 0.000 0.273 253 G C -0.872 173.690 174.900 -0.562 0.000 1.199 253 G CA 0.114 45.187 45.100 -0.045 0.000 0.899 253 G HN 0.394 nan 8.290 nan 0.000 0.533 254 H N -2.484 116.679 119.070 0.156 0.000 3.081 254 H HA 0.198 4.971 4.556 0.361 0.000 0.322 254 H C -0.901 174.473 175.328 0.076 0.000 1.266 254 H CA -0.937 55.168 56.048 0.095 0.000 1.279 254 H CB 1.090 30.890 29.762 0.062 0.000 1.954 254 H HN -0.039 nan 8.280 nan 0.000 0.530 255 V N 2.225 122.240 119.914 0.168 0.000 2.585 255 V HA 0.137 4.474 4.120 0.361 0.000 0.296 255 V C 0.389 176.515 176.094 0.053 0.000 1.035 255 V CA 0.318 62.672 62.300 0.091 0.000 1.084 255 V CB 0.830 32.686 31.823 0.055 0.000 0.953 255 V HN 0.793 nan 8.190 nan 0.000 0.483 256 T N 5.680 120.242 114.554 0.013 0.000 2.837 256 T HA 0.474 5.040 4.350 0.361 0.000 0.285 256 T C -0.225 174.377 174.700 -0.162 0.000 0.984 256 T CA -0.348 61.721 62.100 -0.052 0.000 1.049 256 T CB 0.880 69.731 68.868 -0.028 0.000 0.947 256 T HN 0.856 nan 8.240 nan 0.000 0.472 257 E N 2.713 122.779 120.200 -0.225 0.000 2.307 257 E HA 0.378 4.945 4.350 0.361 0.000 0.280 257 E C -1.388 175.006 176.600 -0.344 0.000 0.900 257 E CA -0.640 55.555 56.400 -0.342 0.000 0.790 257 E CB 1.265 30.841 29.700 -0.206 0.000 1.261 257 E HN 0.852 nan 8.360 nan 0.000 0.405 258 E N 2.573 122.456 120.200 -0.528 0.000 2.423 258 E HA 0.358 4.925 4.350 0.361 0.000 0.280 258 E C -1.516 174.921 176.600 -0.272 0.000 1.030 258 E CA -1.034 55.193 56.400 -0.288 0.000 0.812 258 E CB 0.794 30.398 29.700 -0.160 0.000 1.313 258 E HN 0.278 nan 8.360 nan 0.000 0.456 259 W N 1.108 122.345 121.300 -0.104 0.000 2.351 259 W HA 0.455 5.330 4.660 0.359 0.000 0.311 259 W C 0.100 176.540 176.519 -0.132 0.000 1.168 259 W CA -0.531 56.771 57.345 -0.071 0.000 1.200 259 W CB 1.341 30.769 29.460 -0.054 0.000 1.221 259 W HN 0.095 nan 8.180 nan 0.000 0.519 260 R N 2.211 122.712 120.500 0.002 0.000 2.534 260 R HA 0.215 4.772 4.340 0.361 0.000 0.301 260 R C -1.160 174.990 176.300 -0.250 0.000 0.961 260 R CA -1.107 54.784 56.100 -0.348 0.000 0.871 260 R CB 1.551 31.133 30.300 -1.197 0.000 1.170 260 R HN 0.499 nan 8.270 nan 0.000 0.446 261 D N 2.352 122.663 120.400 -0.147 0.000 2.417 261 D HA 0.117 4.973 4.640 0.361 0.000 0.250 261 D C 0.255 176.534 176.300 -0.034 0.000 1.166 261 D CA 0.115 54.084 54.000 -0.053 0.000 0.881 261 D CB 0.761 41.541 40.800 -0.032 0.000 1.164 261 D HN 0.142 nan 8.370 nan 0.000 0.467 262 L N 3.115 124.368 121.223 0.051 0.000 2.455 262 L HA 0.064 4.621 4.340 0.361 0.000 0.272 262 L C 0.721 177.635 176.870 0.073 0.000 1.174 262 L CA -0.233 54.679 54.840 0.120 0.000 0.869 262 L CB 0.236 42.366 42.059 0.118 0.000 1.130 262 L HN 0.261 nan 8.230 nan 0.000 0.474 263 Q N 1.868 121.722 119.800 0.090 0.000 2.222 263 Q HA 0.222 4.779 4.340 0.361 0.000 0.252 263 Q C -0.119 175.896 176.000 0.025 0.000 0.926 263 Q CA -0.393 55.440 55.803 0.050 0.000 0.899 263 Q CB 1.897 30.670 28.738 0.059 0.000 1.250 263 Q HN 0.627 nan 8.270 nan 0.000 0.441 264 S N 1.004 116.712 115.700 0.012 0.000 2.537 264 S HA 0.349 5.036 4.470 0.361 0.000 0.286 264 S C 0.271 174.867 174.600 -0.007 0.000 1.299 264 S CA 0.416 58.615 58.200 -0.001 0.000 1.067 264 S CB -0.023 63.178 63.200 0.000 0.000 0.864 264 S HN 0.755 nan 8.310 nan 0.000 0.494 265 A N 0.000 122.806 122.820 -0.024 0.000 2.254 265 A HA 0.000 4.537 4.320 0.361 0.000 0.244 265 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 265 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 265 A HN 0.000 nan 8.150 nan 0.000 0.486