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 2ric_1_C DATA FIRST_RESID 198 DATA SEQUENCE ADIGSDVASL RQQVEALQGQ VQHLQAAFSQ YKKVELFPNG QSVGEKIFKT DATA SEQUENCE AGFVKPFTEA QLLcTQAGGQ LASPRSAAEN AALQQLVVAK NEAAFLSMTD DATA SEQUENCE SKTEGKFTYP TGESLVYSNW APGEPNDDGG SEDcVEIFTN GKWNDRAcGE DATA SEQUENCE KRLVVcEF 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 198 A HA 0.000 nan 4.320 nan 0.000 0.244 198 A C 0.000 177.583 177.584 -0.002 0.000 1.274 198 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 198 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 199 D N 0.732 121.130 120.400 -0.002 0.000 2.412 199 D HA 0.412 5.053 4.640 0.002 0.000 0.224 199 D C 0.894 177.193 176.300 -0.002 0.000 1.093 199 D CA -0.416 53.583 54.000 -0.002 0.000 0.850 199 D CB 0.915 41.713 40.800 -0.002 0.000 1.046 199 D HN 0.186 nan 8.370 nan 0.000 0.507 200 I N 4.008 124.577 120.570 -0.002 0.000 2.248 200 I HA -0.110 4.061 4.170 0.002 0.000 0.248 200 I C 2.007 178.122 176.117 -0.002 0.000 1.107 200 I CA 1.890 63.189 61.300 -0.002 0.000 1.373 200 I CB -0.328 37.671 38.000 -0.002 0.000 1.055 200 I HN 0.544 nan 8.210 nan 0.000 0.418 201 G N -1.069 107.730 108.800 -0.002 0.000 2.422 201 G HA2 -0.229 3.733 3.960 0.002 0.000 0.218 201 G HA3 -0.229 3.733 3.960 0.002 0.000 0.218 201 G C 1.682 176.581 174.900 -0.002 0.000 1.146 201 G CA 0.937 46.036 45.100 -0.002 0.000 0.769 201 G HN 0.481 nan 8.290 nan 0.000 0.547 202 S N 0.332 116.030 115.700 -0.002 0.000 2.387 202 S HA -0.072 4.399 4.470 0.002 0.000 0.226 202 S C 1.950 176.549 174.600 -0.003 0.000 1.026 202 S CA 1.255 59.454 58.200 -0.003 0.000 0.972 202 S CB -0.219 62.980 63.200 -0.003 0.000 0.814 202 S HN 0.506 nan 8.310 nan 0.000 0.477 203 D N 1.298 121.697 120.400 -0.003 0.000 2.117 203 D HA -0.087 4.554 4.640 0.002 0.000 0.197 203 D C 1.756 178.054 176.300 -0.003 0.000 0.987 203 D CA 0.911 54.909 54.000 -0.003 0.000 0.829 203 D CB -0.106 40.693 40.800 -0.003 0.000 0.961 203 D HN 0.167 nan 8.370 nan 0.000 0.460 204 V N 0.608 120.521 119.914 -0.003 0.000 2.427 204 V HA -0.169 3.952 4.120 0.002 0.000 0.248 204 V C 2.536 178.628 176.094 -0.003 0.000 1.051 204 V CA 1.637 63.935 62.300 -0.003 0.000 1.048 204 V CB -0.876 30.946 31.823 -0.002 0.000 0.666 204 V HN 0.319 nan 8.190 nan 0.000 0.456 205 A N 0.930 123.748 122.820 -0.003 0.000 1.902 205 A HA -0.206 4.116 4.320 0.002 0.000 0.217 205 A C 2.571 180.153 177.584 -0.003 0.000 1.181 205 A CA 2.247 54.282 52.037 -0.003 0.000 0.623 205 A CB -0.758 18.240 19.000 -0.003 0.000 0.818 205 A HN 0.680 nan 8.150 nan 0.000 0.443 206 S N -0.238 115.460 115.700 -0.004 0.000 2.368 206 S HA -0.153 4.318 4.470 0.002 0.000 0.225 206 S C 1.869 176.467 174.600 -0.004 0.000 1.030 206 S CA 1.465 59.663 58.200 -0.004 0.000 0.999 206 S CB -0.667 62.530 63.200 -0.004 0.000 0.844 206 S HN 0.449 nan 8.310 nan 0.000 0.459 207 L N 2.073 123.293 121.223 -0.004 0.000 2.083 207 L HA 0.121 4.463 4.340 0.002 0.000 0.209 207 L C 2.622 179.489 176.870 -0.004 0.000 1.083 207 L CA 1.887 56.725 54.840 -0.004 0.000 0.752 207 L CB -1.016 41.041 42.059 -0.004 0.000 0.899 207 L HN 0.338 nan 8.230 nan 0.000 0.433 208 R N -0.292 120.206 120.500 -0.004 0.000 2.083 208 R HA -0.227 4.114 4.340 0.002 0.000 0.237 208 R C 2.397 178.695 176.300 -0.004 0.000 1.137 208 R CA 2.165 58.263 56.100 -0.003 0.000 0.951 208 R CB -0.744 29.554 30.300 -0.003 0.000 0.851 208 R HN 0.641 nan 8.270 nan 0.000 0.434 209 Q N -0.100 119.697 119.800 -0.004 0.000 2.061 209 Q HA -0.275 4.067 4.340 0.002 0.000 0.204 209 Q C 2.175 178.172 176.000 -0.005 0.000 0.984 209 Q CA 2.148 57.948 55.803 -0.005 0.000 0.846 209 Q CB -0.134 28.601 28.738 -0.005 0.000 0.902 209 Q HN 0.611 nan 8.270 nan 0.000 0.421 210 Q N -0.527 119.269 119.800 -0.006 0.000 2.079 210 Q HA -0.135 4.207 4.340 0.002 0.000 0.200 210 Q C 2.068 178.064 176.000 -0.006 0.000 0.974 210 Q CA 1.565 57.365 55.803 -0.006 0.000 0.840 210 Q CB 0.170 28.904 28.738 -0.007 0.000 0.898 210 Q HN 0.336 nan 8.270 nan 0.000 0.430 211 V N 0.843 120.754 119.914 -0.005 0.000 2.407 211 V HA -0.226 3.895 4.120 0.002 0.000 0.248 211 V C 2.029 178.121 176.094 -0.003 0.000 1.055 211 V CA 1.989 64.287 62.300 -0.004 0.000 1.049 211 V CB -0.505 31.316 31.823 -0.004 0.000 0.662 211 V HN 0.315 nan 8.190 nan 0.000 0.455 212 E N 0.404 120.602 120.200 -0.003 0.000 2.077 212 E HA -0.147 4.204 4.350 0.002 0.000 0.193 212 E C 2.248 178.847 176.600 -0.002 0.000 0.989 212 E CA 1.515 57.914 56.400 -0.002 0.000 0.800 212 E CB -0.545 29.153 29.700 -0.002 0.000 0.746 212 E HN 0.549 nan 8.360 nan 0.000 0.452 213 A N 0.517 123.334 122.820 -0.005 0.000 1.902 213 A HA -0.144 4.178 4.320 0.002 0.000 0.217 213 A C 2.264 179.845 177.584 -0.005 0.000 1.181 213 A CA 1.187 53.219 52.037 -0.008 0.000 0.623 213 A CB -0.725 18.268 19.000 -0.011 0.000 0.818 213 A HN 0.346 nan 8.150 nan 0.000 0.443 214 L N -0.772 120.448 121.223 -0.005 0.000 2.046 214 L HA -0.245 4.096 4.340 0.002 0.000 0.208 214 L C 2.843 179.714 176.870 0.002 0.000 1.077 214 L CA 2.193 57.031 54.840 -0.003 0.000 0.747 214 L CB -0.407 41.648 42.059 -0.005 0.000 0.896 214 L HN 0.637 nan 8.230 nan 0.000 0.432 215 Q N -0.640 119.162 119.800 0.003 0.000 2.124 215 Q HA -0.186 4.156 4.340 0.002 0.000 0.202 215 Q C 1.963 177.973 176.000 0.017 0.000 0.977 215 Q CA 1.737 57.545 55.803 0.007 0.000 0.850 215 Q CB -0.216 28.525 28.738 0.006 0.000 0.901 215 Q HN 0.608 nan 8.270 nan 0.000 0.429 216 G N 0.152 108.961 108.800 0.015 0.000 2.418 216 G HA2 -0.283 3.678 3.960 0.002 0.000 0.217 216 G HA3 -0.283 3.678 3.960 0.002 0.000 0.217 216 G C 1.192 176.119 174.900 0.045 0.000 1.158 216 G CA 0.741 45.855 45.100 0.025 0.000 0.771 216 G HN 0.400 nan 8.290 nan 0.000 0.545 217 Q N -0.230 119.587 119.800 0.030 0.000 2.096 217 Q HA -0.078 4.263 4.340 0.002 0.000 0.204 217 Q C 2.840 178.883 176.000 0.073 0.000 0.982 217 Q CA 1.460 57.290 55.803 0.046 0.000 0.850 217 Q CB -0.265 28.483 28.738 0.016 0.000 0.901 217 Q HN 0.394 nan 8.270 nan 0.000 0.422 218 V N 1.069 121.007 119.914 0.039 0.000 2.427 218 V HA -0.242 3.880 4.120 0.002 0.000 0.248 218 V C 2.204 178.321 176.094 0.038 0.000 1.051 218 V CA 1.491 63.806 62.300 0.026 0.000 1.048 218 V CB -0.478 31.349 31.823 0.006 0.000 0.666 218 V HN 0.345 nan 8.190 nan 0.000 0.456 219 Q N -0.437 119.394 119.800 0.052 0.000 2.119 219 Q HA -0.208 4.133 4.340 0.002 0.000 0.201 219 Q C 2.160 178.202 176.000 0.070 0.000 0.972 219 Q CA 2.048 57.882 55.803 0.052 0.000 0.847 219 Q CB -0.669 28.099 28.738 0.050 0.000 0.903 219 Q HN 0.847 nan 8.270 nan 0.000 0.433 220 H N 0.552 119.629 119.070 0.012 0.000 2.357 220 H HA 0.020 4.577 4.556 0.002 0.000 0.301 220 H C 1.999 177.343 175.328 0.027 0.000 1.082 220 H CA 1.285 57.343 56.048 0.017 0.000 1.342 220 H CB -0.182 29.585 29.762 0.010 0.000 1.389 220 H HN 0.102 nan 8.280 nan 0.000 0.511 221 L N 0.015 121.252 121.223 0.024 0.000 2.046 221 L HA -0.222 4.119 4.340 0.002 0.000 0.208 221 L C 2.688 179.554 176.870 -0.007 0.000 1.077 221 L CA 1.802 56.631 54.840 -0.019 0.000 0.747 221 L CB -0.413 41.647 42.059 0.003 0.000 0.896 221 L HN 0.464 nan 8.230 nan 0.000 0.432 222 Q N -0.588 119.220 119.800 0.012 0.000 2.084 222 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 222 Q C 2.193 178.232 176.000 0.065 0.000 0.978 222 Q CA 1.828 57.669 55.803 0.063 0.000 0.844 222 Q CB -0.046 28.717 28.738 0.041 0.000 0.898 222 Q HN 0.551 nan 8.270 nan 0.000 0.426 223 A N 0.291 123.102 122.820 -0.014 0.000 1.897 223 A HA -0.026 4.295 4.320 0.002 0.000 0.215 223 A C 2.209 179.757 177.584 -0.061 0.000 1.181 223 A CA 1.410 53.424 52.037 -0.039 0.000 0.620 223 A CB -0.818 18.143 19.000 -0.065 0.000 0.821 223 A HN 0.517 nan 8.150 nan 0.000 0.443 224 A N -1.206 121.532 122.820 -0.136 0.000 1.898 224 A HA 0.004 4.326 4.320 0.002 0.000 0.216 224 A C 2.017 179.630 177.584 0.047 0.000 1.181 224 A CA 1.531 53.507 52.037 -0.102 0.000 0.620 224 A CB -0.676 18.198 19.000 -0.209 0.000 0.819 224 A HN 0.636 nan 8.150 nan 0.000 0.442 225 F N 0.811 120.721 119.950 -0.066 0.000 2.146 225 F HA -0.102 4.426 4.527 0.002 0.000 0.298 225 F C 2.658 178.511 175.800 0.089 0.000 1.096 225 F CA 1.545 59.538 58.000 -0.013 0.000 1.275 225 F CB -0.540 38.427 39.000 -0.055 0.000 1.008 225 F HN 0.228 nan 8.300 nan 0.000 0.480 226 S N -0.317 115.361 115.700 -0.036 0.000 2.370 226 S HA -0.299 4.172 4.470 0.002 0.000 0.226 226 S C 2.192 176.715 174.600 -0.127 0.000 1.033 226 S CA 1.712 59.839 58.200 -0.121 0.000 1.011 226 S CB -0.606 62.582 63.200 -0.020 0.000 0.852 226 S HN 0.702 nan 8.310 nan 0.000 0.457 227 Q N -0.925 118.838 119.800 -0.061 0.000 2.084 227 Q HA -0.199 4.142 4.340 0.002 0.000 0.202 227 Q C 2.030 178.002 176.000 -0.046 0.000 0.978 227 Q CA 1.859 57.634 55.803 -0.048 0.000 0.844 227 Q CB -0.452 28.274 28.738 -0.021 0.000 0.898 227 Q HN 0.817 nan 8.270 nan 0.000 0.426 228 Y N 1.137 121.339 120.300 -0.164 0.000 2.224 228 Y HA -0.179 4.372 4.550 0.001 0.000 0.289 228 Y C 1.732 177.498 175.900 -0.223 0.000 1.146 228 Y CA 1.832 59.840 58.100 -0.154 0.000 1.182 228 Y CB -0.054 38.342 38.460 -0.107 0.000 0.983 228 Y HN -0.001 nan 8.280 nan 0.000 0.524 229 K N 0.500 120.720 120.400 -0.299 0.000 2.032 229 K HA -0.182 4.139 4.320 0.002 0.000 0.209 229 K C 2.089 178.513 176.600 -0.294 0.000 1.048 229 K CA 1.939 57.985 56.287 -0.402 0.000 0.927 229 K CB -0.177 32.075 32.500 -0.413 0.000 0.712 229 K HN 0.355 nan 8.250 nan 0.000 0.441 230 K N 0.640 120.918 120.400 -0.204 0.000 2.057 230 K HA -0.116 4.206 4.320 0.002 0.000 0.207 230 K C 2.146 178.679 176.600 -0.112 0.000 1.049 230 K CA 1.311 57.521 56.287 -0.128 0.000 0.931 230 K CB -0.203 32.236 32.500 -0.103 0.000 0.714 230 K HN -0.042 nan 8.250 nan 0.000 0.440 231 V N 1.659 121.478 119.914 -0.159 0.000 2.343 231 V HA -0.243 3.879 4.120 0.002 0.000 0.247 231 V C 2.407 178.416 176.094 -0.142 0.000 1.051 231 V CA 2.115 64.347 62.300 -0.114 0.000 1.036 231 V CB -0.480 31.265 31.823 -0.130 0.000 0.654 231 V HN 0.372 nan 8.190 nan 0.000 0.451 232 E N 0.911 120.901 120.200 -0.350 0.000 2.077 232 E HA -0.204 4.147 4.350 0.002 0.000 0.193 232 E C 1.946 178.445 176.600 -0.167 0.000 0.989 232 E CA 1.665 57.857 56.400 -0.345 0.000 0.800 232 E CB -0.535 28.816 29.700 -0.582 0.000 0.746 232 E HN 0.576 nan 8.360 nan 0.000 0.452 233 L N -0.355 120.795 121.223 -0.120 0.000 2.362 233 L HA 0.021 4.362 4.340 0.002 0.000 0.219 233 L C 0.782 177.669 176.870 0.027 0.000 1.134 233 L CA -0.078 54.738 54.840 -0.039 0.000 0.807 233 L CB -0.300 41.746 42.059 -0.022 0.000 0.927 233 L HN 0.112 nan 8.230 nan 0.000 0.447 234 F N 3.271 123.165 119.950 -0.094 0.000 2.424 234 F HA 0.294 4.822 4.527 0.001 0.000 0.356 234 F C -1.614 174.150 175.800 -0.060 0.000 1.110 234 F CA -2.383 55.577 58.000 -0.066 0.000 1.161 234 F CB 0.819 39.780 39.000 -0.066 0.000 1.115 234 F HN -0.174 nan 8.300 nan 0.000 0.507 235 P HA 0.172 nan 4.420 nan 0.000 0.291 235 P C -0.537 176.608 177.300 -0.258 0.000 1.388 235 P CA 0.173 62.885 63.100 -0.646 0.000 1.061 235 P CB 0.502 31.582 31.700 -1.033 0.000 1.534 236 N N 0.417 119.005 118.700 -0.186 0.000 2.235 236 N HA 0.168 4.909 4.740 0.002 0.000 0.209 236 N C 0.820 176.309 175.510 -0.036 0.000 1.122 236 N CA 0.319 53.306 53.050 -0.105 0.000 0.845 236 N CB 1.153 39.576 38.487 -0.107 0.000 1.004 236 N HN 0.187 nan 8.380 nan 0.000 0.499 237 G N -0.250 108.541 108.800 -0.015 0.000 2.569 237 G HA2 0.585 4.547 3.960 0.002 0.000 0.300 237 G HA3 0.585 4.547 3.960 0.002 0.000 0.300 237 G C -1.066 173.874 174.900 0.067 0.000 1.269 237 G CA -0.211 44.913 45.100 0.039 0.000 0.959 237 G HN -0.149 nan 8.290 nan 0.000 0.478 238 Q N -0.080 119.792 119.800 0.120 0.000 2.268 238 Q HA 0.439 4.780 4.340 0.002 0.000 0.266 238 Q C -1.156 174.920 176.000 0.128 0.000 1.006 238 Q CA -0.551 55.332 55.803 0.133 0.000 0.824 238 Q CB 2.068 30.915 28.738 0.181 0.000 1.306 238 Q HN 0.545 nan 8.270 nan 0.000 0.424 239 S N 1.380 117.122 115.700 0.069 0.000 2.462 239 S HA 0.702 5.174 4.470 0.002 0.000 0.294 239 S C -1.071 173.548 174.600 0.032 0.000 1.144 239 S CA -0.502 57.714 58.200 0.027 0.000 1.088 239 S CB 1.038 64.242 63.200 0.007 0.000 1.009 239 S HN 0.388 nan 8.310 nan 0.000 0.484 240 V N 6.326 126.240 119.914 -0.000 0.000 2.532 240 V HA 0.694 4.815 4.120 0.002 0.000 0.294 240 V C 0.557 176.633 176.094 -0.029 0.000 1.036 240 V CA 0.798 63.104 62.300 0.011 0.000 0.876 240 V CB 0.372 32.236 31.823 0.068 0.000 1.012 240 V HN 1.426 nan 8.190 nan 0.000 0.432 241 G N 6.128 114.918 108.800 -0.017 0.000 2.561 241 G HA2 -0.271 3.690 3.960 0.002 0.000 0.289 241 G HA3 -0.271 3.690 3.960 0.002 0.000 0.289 241 G C 0.374 175.257 174.900 -0.028 0.000 1.169 241 G CA 0.729 45.815 45.100 -0.023 0.000 0.980 241 G HN 0.898 nan 8.290 nan 0.000 0.550 242 E N 0.844 121.021 120.200 -0.040 0.000 2.465 242 E HA 0.189 4.540 4.350 0.002 0.000 0.195 242 E C 0.847 177.411 176.600 -0.060 0.000 1.028 242 E CA 0.080 56.460 56.400 -0.032 0.000 0.899 242 E CB 0.493 30.178 29.700 -0.024 0.000 1.032 242 E HN 0.440 nan 8.360 nan 0.000 0.468 243 K N 1.547 121.879 120.400 -0.114 0.000 2.156 243 K HA 0.446 4.767 4.320 0.002 0.000 0.254 243 K C -0.942 175.514 176.600 -0.240 0.000 0.950 243 K CA -0.426 55.734 56.287 -0.212 0.000 0.849 243 K CB 1.048 33.342 32.500 -0.345 0.000 1.100 243 K HN -0.087 nan 8.250 nan 0.000 0.434 244 I N 4.224 124.659 120.570 -0.226 0.000 2.447 244 I HA 0.291 4.462 4.170 0.002 0.000 0.287 244 I C -1.104 174.937 176.117 -0.128 0.000 1.023 244 I CA -0.871 60.358 61.300 -0.118 0.000 1.083 244 I CB 1.230 39.255 38.000 0.040 0.000 1.245 244 I HN 0.502 nan 8.210 nan 0.000 0.434 245 F N 5.417 125.414 119.950 0.079 0.000 2.404 245 F HA 0.554 5.082 4.527 0.002 0.000 0.339 245 F C 0.253 176.102 175.800 0.082 0.000 1.105 245 F CA -0.588 57.448 58.000 0.060 0.000 1.087 245 F CB 1.361 40.370 39.000 0.015 0.000 1.143 245 F HN 0.268 nan 8.300 nan 0.000 0.491 246 K N 1.374 121.959 120.400 0.308 0.000 2.535 246 K HA 0.380 4.701 4.320 0.002 0.000 0.251 246 K C -1.009 175.657 176.600 0.111 0.000 0.942 246 K CA -0.486 55.914 56.287 0.187 0.000 0.798 246 K CB 1.958 34.577 32.500 0.197 0.000 1.267 246 K HN 0.681 nan 8.250 nan 0.000 0.434 247 T N 1.579 116.140 114.554 0.013 0.000 2.928 247 T HA 0.493 4.844 4.350 0.002 0.000 0.284 247 T C 0.802 175.411 174.700 -0.151 0.000 1.008 247 T CA -0.020 62.035 62.100 -0.075 0.000 1.057 247 T CB 1.334 70.145 68.868 -0.096 0.000 1.018 247 T HN 0.646 nan 8.240 nan 0.000 0.493 248 A N 1.995 124.624 122.820 -0.318 0.000 2.218 248 A HA 0.477 4.798 4.320 0.002 0.000 0.209 248 A C 1.809 179.052 177.584 -0.569 0.000 1.168 248 A CA 0.826 52.540 52.037 -0.538 0.000 0.804 248 A CB -0.826 17.547 19.000 -1.044 0.000 0.834 248 A HN 1.825 nan 8.150 nan 0.000 0.482 249 G N -1.654 106.919 108.800 -0.379 0.000 2.179 249 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 249 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 249 G C 0.054 174.921 174.900 -0.055 0.000 0.977 249 G CA 0.661 45.657 45.100 -0.173 0.000 0.641 249 G HN 1.359 nan 8.290 nan 0.000 0.533 250 F N -1.190 118.764 119.950 0.006 0.000 2.650 250 F HA 0.850 5.378 4.527 0.002 0.000 0.320 250 F C -0.033 175.778 175.800 0.018 0.000 1.091 250 F CA -1.738 56.267 58.000 0.009 0.000 0.962 250 F CB 0.991 39.998 39.000 0.012 0.000 1.363 250 F HN 0.582 nan 8.300 nan 0.000 0.482 251 V N -0.405 119.727 119.914 0.364 0.000 2.713 251 V HA 0.870 4.992 4.120 0.002 0.000 0.307 251 V C -0.787 175.488 176.094 0.301 0.000 1.052 251 V CA -0.749 61.698 62.300 0.244 0.000 0.967 251 V CB 1.551 33.450 31.823 0.126 0.000 1.019 251 V HN 0.870 nan 8.190 nan 0.000 0.459 252 K N 2.431 122.994 120.400 0.272 0.000 2.575 252 K HA 0.585 4.906 4.320 0.002 0.000 0.279 252 K C -3.116 173.667 176.600 0.305 0.000 0.969 252 K CA -1.716 54.719 56.287 0.246 0.000 0.868 252 K CB 2.404 35.054 32.500 0.249 0.000 1.457 252 K HN 0.430 nan 8.250 nan 0.000 0.426 253 P HA 0.177 nan 4.420 nan 0.000 0.274 253 P C 0.600 177.984 177.300 0.140 0.000 1.246 253 P CA -0.422 62.849 63.100 0.284 0.000 0.795 253 P CB 0.347 32.145 31.700 0.164 0.000 1.006 254 F N 1.312 121.080 119.950 -0.305 0.000 2.087 254 F HA -0.290 4.238 4.527 0.002 0.000 0.299 254 F C 1.978 177.618 175.800 -0.266 0.000 1.100 254 F CA 2.406 60.015 58.000 -0.653 0.000 1.226 254 F CB -1.124 37.345 39.000 -0.886 0.000 0.983 254 F HN 0.202 nan 8.300 nan 0.000 0.479 255 T N 0.142 114.636 114.554 -0.101 0.000 2.684 255 T HA -0.220 4.131 4.350 0.002 0.000 0.267 255 T C 1.708 176.298 174.700 -0.183 0.000 1.036 255 T CA 1.904 63.916 62.100 -0.146 0.000 1.148 255 T CB -0.385 68.490 68.868 0.012 0.000 0.863 255 T HN 0.441 nan 8.240 nan 0.000 0.436 256 E N 1.005 121.150 120.200 -0.091 0.000 2.106 256 E HA 0.011 4.362 4.350 0.002 0.000 0.192 256 E C 2.578 179.141 176.600 -0.060 0.000 0.984 256 E CA 0.835 57.209 56.400 -0.043 0.000 0.806 256 E CB -0.205 29.508 29.700 0.020 0.000 0.750 256 E HN 0.479 nan 8.360 nan 0.000 0.458 257 A N 1.437 124.195 122.820 -0.102 0.000 1.902 257 A HA -0.272 4.049 4.320 0.002 0.000 0.217 257 A C 2.159 179.614 177.584 -0.215 0.000 1.181 257 A CA 1.620 53.601 52.037 -0.094 0.000 0.623 257 A CB -0.522 18.444 19.000 -0.057 0.000 0.818 257 A HN 0.214 nan 8.150 nan 0.000 0.443 258 Q N -0.984 118.551 119.800 -0.442 0.000 2.084 258 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 258 Q C 1.999 177.864 176.000 -0.225 0.000 0.978 258 Q CA 1.719 57.255 55.803 -0.446 0.000 0.844 258 Q CB -0.227 28.070 28.738 -0.736 0.000 0.898 258 Q HN 0.521 nan 8.270 nan 0.000 0.426 259 L N 0.559 121.680 121.223 -0.170 0.000 2.083 259 L HA -0.142 4.200 4.340 0.002 0.000 0.209 259 L C 2.052 178.897 176.870 -0.041 0.000 1.083 259 L CA 1.450 56.240 54.840 -0.084 0.000 0.752 259 L CB -0.426 41.599 42.059 -0.056 0.000 0.899 259 L HN 0.299 nan 8.230 nan 0.000 0.433 260 L N -1.666 119.542 121.223 -0.025 0.000 2.012 260 L HA -0.311 4.030 4.340 0.002 0.000 0.210 260 L C 2.586 179.470 176.870 0.022 0.000 1.073 260 L CA 1.632 56.489 54.840 0.029 0.000 0.748 260 L CB -0.684 41.420 42.059 0.076 0.000 0.891 260 L HN 0.390 nan 8.230 nan 0.000 0.431 261 c N -0.710 117.869 118.600 -0.034 0.000 2.446 261 c HA -0.154 4.418 4.570 0.002 0.000 0.277 261 c C 3.080 177.134 174.090 -0.059 0.000 1.275 261 c CA 1.402 57.688 56.329 -0.071 0.000 1.727 261 c CB -1.099 41.318 42.510 -0.156 0.000 2.010 261 c HN 0.681 nan 8.230 nan 0.000 0.486 262 T N -0.639 113.879 114.554 -0.061 0.000 2.777 262 T HA -0.228 4.123 4.350 0.002 0.000 0.266 262 T C 1.605 176.309 174.700 0.007 0.000 1.040 262 T CA 1.439 63.517 62.100 -0.037 0.000 1.141 262 T CB -0.522 68.319 68.868 -0.045 0.000 0.868 262 T HN 0.642 nan 8.240 nan 0.000 0.444 263 Q N 0.868 120.678 119.800 0.017 0.000 2.291 263 Q HA 0.211 4.553 4.340 0.002 0.000 0.205 263 Q C 2.423 178.465 176.000 0.070 0.000 0.970 263 Q CA 1.025 56.850 55.803 0.036 0.000 0.876 263 Q CB -0.268 28.489 28.738 0.031 0.000 0.935 263 Q HN 0.751 nan 8.270 nan 0.000 0.455 264 A N -0.075 122.811 122.820 0.110 0.000 2.238 264 A HA 0.290 4.611 4.320 0.002 0.000 0.208 264 A C 1.390 179.135 177.584 0.268 0.000 1.177 264 A CA 0.746 52.900 52.037 0.194 0.000 0.804 264 A CB -0.159 19.022 19.000 0.301 0.000 0.823 264 A HN 0.423 nan 8.150 nan 0.000 0.482 265 G N -2.556 106.347 108.800 0.172 0.000 2.132 265 G HA2 0.062 4.024 3.960 0.002 0.000 0.234 265 G HA3 0.062 4.024 3.960 0.002 0.000 0.234 265 G C 0.644 175.641 174.900 0.161 0.000 0.989 265 G CA 0.395 45.592 45.100 0.162 0.000 0.676 265 G HN 1.462 nan 8.290 nan 0.000 0.522 266 G N -0.997 107.809 108.800 0.011 0.000 3.247 266 G HA2 0.915 4.877 3.960 0.002 0.000 0.199 266 G HA3 0.915 4.877 3.960 0.002 0.000 0.199 266 G C -0.457 174.286 174.900 -0.262 0.000 1.172 266 G CA 0.539 45.453 45.100 -0.309 0.000 0.844 266 G HN 1.334 nan 8.290 nan 0.000 0.619 267 Q N -1.437 118.152 119.800 -0.351 0.000 2.630 267 Q HA 0.561 4.903 4.340 0.002 0.000 0.295 267 Q C -1.328 174.553 176.000 -0.197 0.000 0.944 267 Q CA -0.942 54.739 55.803 -0.204 0.000 0.766 267 Q CB 1.300 29.966 28.738 -0.118 0.000 1.471 267 Q HN 0.415 nan 8.270 nan 0.000 0.416 268 L N 1.532 122.683 121.223 -0.119 0.000 2.483 268 L HA 0.331 4.672 4.340 0.002 0.000 0.275 268 L C 0.479 177.350 176.870 0.002 0.000 1.220 268 L CA 0.040 54.839 54.840 -0.068 0.000 0.833 268 L CB 0.431 42.459 42.059 -0.051 0.000 1.102 268 L HN 0.875 nan 8.230 nan 0.000 0.490 269 A N 2.409 125.261 122.820 0.052 0.000 2.573 269 A HA 0.138 4.459 4.320 0.002 0.000 0.250 269 A C 0.305 177.971 177.584 0.137 0.000 1.049 269 A CA 0.274 52.421 52.037 0.183 0.000 0.767 269 A CB -0.209 18.796 19.000 0.009 0.000 0.965 269 A HN 0.642 nan 8.150 nan 0.000 0.514 270 S N 5.333 121.177 115.700 0.241 0.000 2.112 270 S HA 0.340 4.811 4.470 0.002 0.000 0.151 270 S C -2.752 172.006 174.600 0.264 0.000 1.723 270 S CA -0.840 57.481 58.200 0.201 0.000 1.263 270 S CB 0.725 64.015 63.200 0.150 0.000 1.194 270 S HN 0.717 nan 8.310 nan 0.000 0.419 271 P HA 0.158 nan 4.420 nan 0.000 0.262 271 P C -0.211 177.306 177.300 0.361 0.000 1.199 271 P CA -0.073 63.236 63.100 0.348 0.000 0.763 271 P CB 0.650 32.543 31.700 0.321 0.000 0.790 272 R N 1.355 121.949 120.500 0.158 0.000 2.432 272 R HA 0.215 4.556 4.340 0.002 0.000 0.260 272 R C 0.471 176.676 176.300 -0.159 0.000 0.935 272 R CA 0.004 56.178 56.100 0.123 0.000 1.080 272 R CB 0.370 30.693 30.300 0.037 0.000 1.155 272 R HN 0.650 nan 8.270 nan 0.000 0.531 273 S N -2.656 112.693 115.700 -0.584 0.000 2.611 273 S HA 0.449 4.921 4.470 0.002 0.000 0.268 273 S C 0.462 174.446 174.600 -1.026 0.000 1.156 273 S CA -0.472 57.220 58.200 -0.846 0.000 0.817 273 S CB 1.311 64.329 63.200 -0.303 0.000 1.122 273 S HN -0.045 nan 8.310 nan 0.000 0.466 274 A N 1.097 123.506 122.820 -0.685 0.000 1.933 274 A HA 0.262 4.584 4.320 0.002 0.000 0.218 274 A C 2.302 179.805 177.584 -0.135 0.000 1.175 274 A CA 2.181 54.060 52.037 -0.262 0.000 0.628 274 A CB -1.609 17.367 19.000 -0.041 0.000 0.814 274 A HN 1.638 nan 8.150 nan 0.000 0.444 275 A N -0.114 122.634 122.820 -0.121 0.000 1.877 275 A HA -0.182 4.139 4.320 0.002 0.000 0.216 275 A C 1.940 179.527 177.584 0.005 0.000 1.186 275 A CA 1.621 53.633 52.037 -0.041 0.000 0.620 275 A CB -0.534 18.446 19.000 -0.033 0.000 0.822 275 A HN 0.634 nan 8.150 nan 0.000 0.443 276 E N -0.660 119.539 120.200 -0.001 0.000 2.106 276 E HA -0.200 4.151 4.350 0.002 0.000 0.192 276 E C 1.927 178.614 176.600 0.146 0.000 0.984 276 E CA 1.160 57.660 56.400 0.166 0.000 0.806 276 E CB -0.245 29.569 29.700 0.190 0.000 0.750 276 E HN 0.686 nan 8.360 nan 0.000 0.458 277 N N 0.756 119.482 118.700 0.042 0.000 2.120 277 N HA -0.146 4.595 4.740 0.002 0.000 0.188 277 N C 1.693 177.225 175.510 0.037 0.000 1.024 277 N CA 1.400 54.504 53.050 0.089 0.000 0.852 277 N CB -0.048 38.567 38.487 0.214 0.000 1.003 277 N HN 0.140 nan 8.380 nan 0.000 0.424 278 A N 0.192 123.032 122.820 0.034 0.000 1.933 278 A HA 0.033 4.354 4.320 0.002 0.000 0.218 278 A C 2.289 179.885 177.584 0.020 0.000 1.175 278 A CA 1.768 53.822 52.037 0.028 0.000 0.628 278 A CB -1.122 17.894 19.000 0.027 0.000 0.814 278 A HN 0.416 nan 8.150 nan 0.000 0.444 279 A N -0.415 122.433 122.820 0.048 0.000 1.877 279 A HA -0.026 4.295 4.320 0.002 0.000 0.216 279 A C 2.134 179.703 177.584 -0.024 0.000 1.186 279 A CA 1.723 53.810 52.037 0.083 0.000 0.620 279 A CB -0.659 18.481 19.000 0.233 0.000 0.822 279 A HN 0.732 nan 8.150 nan 0.000 0.443 280 L N -0.068 121.004 121.223 -0.251 0.000 2.046 280 L HA -0.197 4.144 4.340 0.002 0.000 0.208 280 L C 2.490 179.217 176.870 -0.239 0.000 1.077 280 L CA 2.651 57.161 54.840 -0.549 0.000 0.747 280 L CB -0.768 40.760 42.059 -0.885 0.000 0.896 280 L HN 0.613 nan 8.230 nan 0.000 0.432 281 Q N -1.012 118.715 119.800 -0.121 0.000 2.135 281 Q HA -0.276 4.066 4.340 0.002 0.000 0.204 281 Q C 2.182 178.162 176.000 -0.032 0.000 0.981 281 Q CA 1.943 57.719 55.803 -0.046 0.000 0.856 281 Q CB -0.120 28.622 28.738 0.006 0.000 0.902 281 Q HN 0.687 nan 8.270 nan 0.000 0.425 282 Q N -0.059 119.725 119.800 -0.025 0.000 2.096 282 Q HA -0.176 4.165 4.340 0.002 0.000 0.204 282 Q C 2.212 178.202 176.000 -0.017 0.000 0.982 282 Q CA 1.449 57.248 55.803 -0.006 0.000 0.850 282 Q CB -0.061 28.685 28.738 0.013 0.000 0.901 282 Q HN 0.453 nan 8.270 nan 0.000 0.422 283 L N -0.340 120.860 121.223 -0.038 0.000 2.056 283 L HA -0.157 4.184 4.340 0.002 0.000 0.207 283 L C 2.361 179.201 176.870 -0.051 0.000 1.078 283 L CA 0.595 55.408 54.840 -0.044 0.000 0.749 283 L CB -0.394 41.631 42.059 -0.056 0.000 0.901 283 L HN 0.085 nan 8.230 nan 0.000 0.433 284 V N -0.580 119.297 119.914 -0.061 0.000 2.287 284 V HA -0.264 3.858 4.120 0.002 0.000 0.248 284 V C 2.432 178.515 176.094 -0.019 0.000 1.053 284 V CA 1.607 63.879 62.300 -0.046 0.000 1.027 284 V CB -0.290 31.506 31.823 -0.045 0.000 0.646 284 V HN 0.191 nan 8.190 nan 0.000 0.447 285 V N 0.235 120.143 119.914 -0.010 0.000 2.295 285 V HA -0.258 3.863 4.120 0.002 0.000 0.246 285 V C 2.719 178.810 176.094 -0.004 0.000 1.049 285 V CA 2.031 64.332 62.300 0.001 0.000 1.024 285 V CB -1.160 30.667 31.823 0.007 0.000 0.648 285 V HN 0.565 nan 8.190 nan 0.000 0.447 286 A N -0.408 122.406 122.820 -0.010 0.000 1.940 286 A HA -0.202 4.119 4.320 0.002 0.000 0.219 286 A C 2.146 179.718 177.584 -0.021 0.000 1.176 286 A CA 1.692 53.721 52.037 -0.014 0.000 0.631 286 A CB -0.310 18.677 19.000 -0.021 0.000 0.814 286 A HN 0.437 nan 8.150 nan 0.000 0.446 287 K N -1.160 119.224 120.400 -0.027 0.000 2.379 287 K HA 0.026 4.347 4.320 0.002 0.000 0.194 287 K C 0.425 177.017 176.600 -0.014 0.000 1.031 287 K CA 0.487 56.758 56.287 -0.027 0.000 1.037 287 K CB -0.403 32.074 32.500 -0.038 0.000 0.824 287 K HN 0.532 nan 8.250 nan 0.000 0.516 288 N N 2.153 120.848 118.700 -0.009 0.000 2.727 288 N HA -0.177 4.565 4.740 0.002 0.000 0.249 288 N C -1.413 174.098 175.510 0.001 0.000 1.048 288 N CA 0.639 53.689 53.050 -0.001 0.000 0.714 288 N CB -0.567 37.919 38.487 -0.001 0.000 0.959 288 N HN 0.141 nan 8.380 nan 0.000 0.544 289 E N -0.620 119.578 120.200 -0.004 0.000 2.274 289 E HA 0.496 4.847 4.350 0.002 0.000 0.269 289 E C -0.422 176.167 176.600 -0.018 0.000 0.891 289 E CA -0.422 55.974 56.400 -0.008 0.000 0.784 289 E CB 1.430 31.120 29.700 -0.016 0.000 1.225 289 E HN 0.380 nan 8.360 nan 0.000 0.412 290 A N 2.107 124.925 122.820 -0.002 0.000 2.483 290 A HA 0.523 4.845 4.320 0.002 0.000 0.238 290 A C 0.024 177.527 177.584 -0.135 0.000 1.070 290 A CA 0.393 52.416 52.037 -0.025 0.000 0.770 290 A CB 0.334 19.360 19.000 0.042 0.000 1.008 290 A HN 0.574 nan 8.150 nan 0.000 0.497 291 A N 1.317 124.033 122.820 -0.173 0.000 2.380 291 A HA 0.750 5.071 4.320 0.002 0.000 0.315 291 A C -0.694 176.770 177.584 -0.200 0.000 1.101 291 A CA -0.558 51.370 52.037 -0.181 0.000 0.771 291 A CB 0.535 19.458 19.000 -0.128 0.000 1.287 291 A HN 0.649 nan 8.150 nan 0.000 0.436 292 F N 0.816 120.726 119.950 -0.067 0.000 2.429 292 F HA 0.462 4.990 4.527 0.002 0.000 0.348 292 F C 0.603 176.347 175.800 -0.093 0.000 1.109 292 F CA -0.081 57.897 58.000 -0.037 0.000 1.232 292 F CB 0.757 39.811 39.000 0.089 0.000 1.157 292 F HN 0.362 nan 8.300 nan 0.000 0.564 293 L N 1.405 122.702 121.223 0.124 0.000 2.397 293 L HA 0.328 4.669 4.340 0.002 0.000 0.266 293 L C 1.245 178.181 176.870 0.111 0.000 1.040 293 L CA -0.423 54.382 54.840 -0.059 0.000 0.800 293 L CB 1.451 43.276 42.059 -0.390 0.000 1.324 293 L HN 0.683 nan 8.230 nan 0.000 0.469 294 S N -0.761 114.992 115.700 0.089 0.000 2.470 294 S HA 0.080 4.552 4.470 0.002 0.000 0.225 294 S C 0.589 175.324 174.600 0.224 0.000 1.006 294 S CA -0.080 58.237 58.200 0.195 0.000 0.934 294 S CB -0.095 63.194 63.200 0.148 0.000 0.778 294 S HN 0.411 nan 8.310 nan 0.000 0.517 295 M N 3.026 122.686 119.600 0.099 0.000 2.233 295 M HA 0.455 4.936 4.480 0.002 0.000 0.350 295 M C 0.349 176.733 176.300 0.140 0.000 1.176 295 M CA 0.320 55.669 55.300 0.082 0.000 1.150 295 M CB 1.107 33.693 32.600 -0.023 0.000 1.530 295 M HN 0.393 nan 8.290 nan 0.000 0.459 296 T N -2.368 112.244 114.554 0.097 0.000 2.843 296 T HA 0.623 4.975 4.350 0.002 0.000 0.302 296 T C -0.896 173.596 174.700 -0.348 0.000 1.232 296 T CA -0.945 61.116 62.100 -0.065 0.000 1.009 296 T CB 1.629 70.327 68.868 -0.283 0.000 1.254 296 T HN 0.749 nan 8.240 nan 0.000 0.504 297 D N 0.175 120.127 120.400 -0.745 0.000 2.788 297 D HA 0.240 4.881 4.640 0.002 0.000 0.289 297 D C 0.844 176.890 176.300 -0.424 0.000 1.340 297 D CA -0.506 53.028 54.000 -0.777 0.000 0.831 297 D CB 0.076 40.043 40.800 -1.388 0.000 1.103 297 D HN 0.354 nan 8.370 nan 0.000 0.476 298 S N 0.405 115.927 115.700 -0.297 0.000 2.402 298 S HA -0.138 4.333 4.470 0.002 0.000 0.229 298 S C 1.662 176.175 174.600 -0.144 0.000 1.021 298 S CA 0.860 58.942 58.200 -0.197 0.000 0.974 298 S CB 0.217 63.320 63.200 -0.162 0.000 0.800 298 S HN 0.425 nan 8.310 nan 0.000 0.484 299 K N 0.729 121.048 120.400 -0.135 0.000 1.991 299 K HA 0.004 4.325 4.320 0.002 0.000 0.207 299 K C -0.232 176.310 176.600 -0.097 0.000 1.045 299 K CA 1.039 57.271 56.287 -0.092 0.000 0.937 299 K CB 0.113 32.572 32.500 -0.069 0.000 0.720 299 K HN 0.149 nan 8.250 nan 0.000 0.438 300 T N 1.717 116.197 114.554 -0.123 0.000 2.892 300 T HA 0.102 4.453 4.350 0.002 0.000 0.311 300 T C -1.434 173.170 174.700 -0.159 0.000 1.033 300 T CA -0.605 61.428 62.100 -0.111 0.000 0.991 300 T CB 1.506 70.327 68.868 -0.078 0.000 0.981 300 T HN 0.155 nan 8.240 nan 0.000 0.457 301 E N 2.017 122.131 120.200 -0.144 0.000 2.608 301 E HA 0.285 4.636 4.350 0.002 0.000 0.259 301 E C 1.403 177.918 176.600 -0.141 0.000 0.951 301 E CA 1.683 57.986 56.400 -0.162 0.000 0.945 301 E CB -0.288 29.349 29.700 -0.106 0.000 0.916 301 E HN 0.900 nan 8.360 nan 0.000 0.477 302 G N 4.168 112.865 108.800 -0.173 0.000 2.195 302 G HA2 -0.328 3.633 3.960 0.002 0.000 0.246 302 G HA3 -0.328 3.633 3.960 0.002 0.000 0.246 302 G C 0.234 175.121 174.900 -0.021 0.000 0.984 302 G CA 0.439 45.499 45.100 -0.065 0.000 0.633 302 G HN 0.604 nan 8.290 nan 0.000 0.525 303 K N 0.526 120.849 120.400 -0.129 0.000 2.521 303 K HA 0.614 4.935 4.320 0.002 0.000 0.248 303 K C -0.701 175.824 176.600 -0.125 0.000 0.978 303 K CA -0.913 55.352 56.287 -0.037 0.000 0.947 303 K CB 0.148 32.625 32.500 -0.038 0.000 1.165 303 K HN -0.027 nan 8.250 nan 0.000 0.445 304 F N 2.023 121.998 119.950 0.041 0.000 2.412 304 F HA 0.228 4.756 4.527 0.002 0.000 0.348 304 F C 1.104 176.866 175.800 -0.064 0.000 1.102 304 F CA 0.219 58.236 58.000 0.028 0.000 1.196 304 F CB 1.536 40.633 39.000 0.161 0.000 1.144 304 F HN 0.450 nan 8.300 nan 0.000 0.541 305 T N -0.401 114.159 114.554 0.010 0.000 2.883 305 T HA 0.576 4.927 4.350 0.002 0.000 0.296 305 T C -0.901 173.724 174.700 -0.125 0.000 1.117 305 T CA -0.903 61.140 62.100 -0.096 0.000 1.006 305 T CB 1.030 69.890 68.868 -0.014 0.000 1.191 305 T HN 0.243 nan 8.240 nan 0.000 0.508 306 Y N 0.958 121.320 120.300 0.104 0.000 2.281 306 Y HA 0.343 4.895 4.550 0.002 0.000 0.337 306 Y C -1.308 174.632 175.900 0.067 0.000 1.304 306 Y CA -1.836 56.315 58.100 0.085 0.000 1.465 306 Y CB -0.101 38.402 38.460 0.073 0.000 1.350 306 Y HN 0.445 nan 8.280 nan 0.000 0.575 307 P HA -0.174 nan 4.420 nan 0.000 0.218 307 P C 1.237 178.604 177.300 0.112 0.000 1.146 307 P CA 2.363 65.548 63.100 0.142 0.000 0.813 307 P CB -0.062 31.702 31.700 0.107 0.000 0.778 308 T N -5.816 108.819 114.554 0.135 0.000 3.055 308 T HA 0.194 4.546 4.350 0.002 0.000 0.265 308 T C 1.668 176.426 174.700 0.097 0.000 1.111 308 T CA 0.987 63.146 62.100 0.098 0.000 1.118 308 T CB -0.658 68.263 68.868 0.088 0.000 0.909 308 T HN 0.235 nan 8.240 nan 0.000 0.501 309 G N 1.073 109.945 108.800 0.121 0.000 2.218 309 G HA2 -0.229 3.732 3.960 0.002 0.000 0.216 309 G HA3 -0.229 3.732 3.960 0.002 0.000 0.216 309 G C -0.106 174.858 174.900 0.107 0.000 0.994 309 G CA 0.087 45.239 45.100 0.086 0.000 0.637 309 G HN 0.877 nan 8.290 nan 0.000 0.505 310 E N 1.503 121.809 120.200 0.176 0.000 2.413 310 E HA 0.472 4.824 4.350 0.002 0.000 0.263 310 E C 0.447 177.171 176.600 0.207 0.000 1.015 310 E CA 0.185 56.713 56.400 0.214 0.000 0.916 310 E CB 0.327 30.195 29.700 0.280 0.000 0.947 310 E HN 0.224 nan 8.360 nan 0.000 0.440 311 S N 3.181 118.970 115.700 0.148 0.000 2.585 311 S HA 0.171 4.642 4.470 0.002 0.000 0.273 311 S C 0.235 174.897 174.600 0.104 0.000 1.339 311 S CA -0.698 57.553 58.200 0.084 0.000 1.028 311 S CB 0.454 63.708 63.200 0.090 0.000 0.906 311 S HN 0.427 nan 8.310 nan 0.000 0.528 312 L N 2.246 123.454 121.223 -0.024 0.000 2.525 312 L HA 0.023 4.364 4.340 0.002 0.000 0.278 312 L C 1.325 178.338 176.870 0.237 0.000 1.218 312 L CA -0.213 54.639 54.840 0.021 0.000 0.878 312 L CB 0.078 42.162 42.059 0.041 0.000 1.127 312 L HN 0.662 nan 8.230 nan 0.000 0.492 313 V N 0.621 120.774 119.914 0.397 0.000 3.578 313 V HA 0.229 4.350 4.120 0.002 0.000 0.290 313 V C -0.208 176.068 176.094 0.303 0.000 1.376 313 V CA -0.060 62.418 62.300 0.296 0.000 1.083 313 V CB -0.367 31.617 31.823 0.269 0.000 0.911 313 V HN 0.702 nan 8.190 nan 0.000 0.433 314 Y N 0.732 121.133 120.300 0.168 0.000 2.558 314 Y HA 0.684 5.235 4.550 0.002 0.000 0.333 314 Y C -0.891 174.973 175.900 -0.060 0.000 1.125 314 Y CA -0.139 57.993 58.100 0.054 0.000 1.039 314 Y CB 1.838 40.351 38.460 0.089 0.000 1.331 314 Y HN 0.247 nan 8.280 nan 0.000 0.456 315 S N 3.173 118.075 115.700 -1.330 0.000 2.550 315 S HA 0.499 4.970 4.470 0.002 0.000 0.270 315 S C -1.666 171.681 174.600 -2.088 0.000 1.145 315 S CA -0.886 56.278 58.200 -1.726 0.000 0.852 315 S CB 1.861 64.522 63.200 -0.898 0.000 1.119 315 S HN 0.706 nan 8.310 nan 0.000 0.465 316 N N 0.435 117.566 118.700 -2.614 0.000 2.646 316 N HA 0.317 5.059 4.740 0.002 0.000 0.296 316 N C -1.668 173.188 175.510 -1.090 0.000 1.886 316 N CA -0.506 51.592 53.050 -1.586 0.000 0.855 316 N CB 0.140 37.837 38.487 -1.316 0.000 1.336 316 N HN 0.729 nan 8.380 nan 0.000 0.496 317 W N 1.624 122.553 121.300 -0.619 0.000 2.223 317 W HA 0.368 5.030 4.660 0.002 0.000 0.334 317 W C 1.137 177.575 176.519 -0.135 0.000 1.334 317 W CA -0.722 56.474 57.345 -0.247 0.000 1.246 317 W CB 0.496 29.845 29.460 -0.185 0.000 1.184 317 W HN 0.174 nan 8.180 nan 0.000 0.563 318 A N 4.903 127.889 122.820 0.277 0.000 2.366 318 A HA 0.364 4.685 4.320 0.002 0.000 0.249 318 A C -2.204 175.471 177.584 0.151 0.000 1.084 318 A CA -1.327 50.837 52.037 0.213 0.000 0.794 318 A CB -0.457 18.743 19.000 0.333 0.000 1.034 318 A HN 0.418 nan 8.150 nan 0.000 0.491 319 P HA 0.227 nan 4.420 nan 0.000 0.261 319 P C 0.937 178.261 177.300 0.040 0.000 1.183 319 P CA 2.036 65.166 63.100 0.051 0.000 0.761 319 P CB 0.479 32.199 31.700 0.034 0.000 0.785 320 G N 1.392 110.195 108.800 0.005 0.000 2.179 320 G HA2 -0.191 3.770 3.960 0.002 0.000 0.260 320 G HA3 -0.191 3.770 3.960 0.002 0.000 0.260 320 G C 0.072 174.939 174.900 -0.055 0.000 0.977 320 G CA -0.229 44.858 45.100 -0.021 0.000 0.641 320 G HN 0.512 nan 8.290 nan 0.000 0.533 321 E N 0.940 121.104 120.200 -0.060 0.000 2.212 321 E HA 0.524 4.875 4.350 0.002 0.000 0.270 321 E C -2.389 173.871 176.600 -0.567 0.000 0.956 321 E CA -1.911 54.386 56.400 -0.171 0.000 0.825 321 E CB 1.974 31.705 29.700 0.052 0.000 1.167 321 E HN 0.246 nan 8.360 nan 0.000 0.400 322 P HA 0.160 nan 4.420 nan 0.000 0.279 322 P C -0.049 177.073 177.300 -0.298 0.000 1.239 322 P CA -0.276 62.409 63.100 -0.691 0.000 0.789 322 P CB 0.728 31.819 31.700 -1.016 0.000 0.933 323 N N 0.515 119.132 118.700 -0.138 0.000 2.170 323 N HA -0.009 4.732 4.740 0.002 0.000 0.222 323 N C 0.028 175.521 175.510 -0.029 0.000 1.218 323 N CA -0.227 52.780 53.050 -0.072 0.000 0.889 323 N CB -0.764 37.698 38.487 -0.042 0.000 1.083 323 N HN 0.266 nan 8.380 nan 0.000 0.520 324 D N 1.007 121.404 120.400 -0.004 0.000 2.720 324 D HA -0.255 4.386 4.640 0.002 0.000 0.229 324 D C -0.907 175.399 176.300 0.011 0.000 1.198 324 D CA 0.769 54.778 54.000 0.016 0.000 0.639 324 D CB -1.288 39.511 40.800 -0.002 0.000 1.003 324 D HN 0.518 nan 8.370 nan 0.000 0.411 325 D N -0.490 119.923 120.400 0.021 0.000 2.533 325 D HA 0.338 4.979 4.640 0.002 0.000 0.236 325 D C 1.718 178.030 176.300 0.019 0.000 1.137 325 D CA 1.894 55.907 54.000 0.021 0.000 0.867 325 D CB 0.152 40.972 40.800 0.034 0.000 1.170 325 D HN 0.509 nan 8.370 nan 0.000 0.474 326 G N 2.477 111.284 108.800 0.012 0.000 2.175 326 G HA2 -0.228 3.733 3.960 0.002 0.000 0.265 326 G HA3 -0.228 3.733 3.960 0.002 0.000 0.265 326 G C 1.070 175.973 174.900 0.005 0.000 0.979 326 G CA 0.575 45.681 45.100 0.010 0.000 0.663 326 G HN 1.667 nan 8.290 nan 0.000 0.533 327 G N -1.261 107.540 108.800 0.001 0.000 2.179 327 G HA2 0.092 4.054 3.960 0.002 0.000 0.257 327 G HA3 0.092 4.054 3.960 0.002 0.000 0.257 327 G C 0.657 175.553 174.900 -0.008 0.000 1.010 327 G CA 1.549 46.645 45.100 -0.007 0.000 0.736 327 G HN 2.413 nan 8.290 nan 0.000 0.513 328 S N -1.479 114.222 115.700 0.002 0.000 2.828 328 S HA 0.479 4.950 4.470 0.002 0.000 0.240 328 S C -0.382 174.227 174.600 0.015 0.000 0.912 328 S CA -0.371 57.830 58.200 0.001 0.000 1.100 328 S CB 0.587 63.791 63.200 0.006 0.000 1.271 328 S HN 0.411 nan 8.310 nan 0.000 0.476 329 E N 1.178 121.393 120.200 0.025 0.000 2.255 329 E HA 0.305 4.657 4.350 0.002 0.000 0.245 329 E C -0.912 175.731 176.600 0.071 0.000 0.909 329 E CA -0.431 56.006 56.400 0.061 0.000 0.747 329 E CB 1.058 30.811 29.700 0.090 0.000 1.215 329 E HN 0.186 nan 8.360 nan 0.000 0.424 330 D N 0.933 121.338 120.400 0.008 0.000 2.398 330 D HA 0.089 4.730 4.640 0.002 0.000 0.210 330 D C 0.152 176.436 176.300 -0.028 0.000 1.094 330 D CA 0.105 54.064 54.000 -0.068 0.000 0.839 330 D CB 0.381 41.073 40.800 -0.180 0.000 0.963 330 D HN 0.250 nan 8.370 nan 0.000 0.506 331 c N -0.040 118.567 118.600 0.012 0.000 2.451 331 c HA 0.740 5.311 4.570 0.002 0.000 0.391 331 c C 0.118 174.338 174.090 0.217 0.000 1.286 331 c CA -0.635 55.668 56.329 -0.043 0.000 1.935 331 c CB 2.060 44.403 42.510 -0.278 0.000 2.188 331 c HN -0.083 nan 8.230 nan 0.000 0.523 332 V N 1.283 121.310 119.914 0.189 0.000 2.709 332 V HA 0.510 4.631 4.120 0.002 0.000 0.308 332 V C -0.566 175.540 176.094 0.020 0.000 1.062 332 V CA -0.460 61.881 62.300 0.068 0.000 0.901 332 V CB 1.733 33.445 31.823 -0.184 0.000 1.003 332 V HN 0.998 nan 8.190 nan 0.000 0.425 333 E N 4.240 124.341 120.200 -0.165 0.000 2.277 333 E HA 0.767 5.119 4.350 0.002 0.000 0.266 333 E C -1.198 175.100 176.600 -0.503 0.000 0.901 333 E CA -0.840 55.362 56.400 -0.330 0.000 0.782 333 E CB 3.194 32.665 29.700 -0.382 0.000 1.228 333 E HN 0.634 nan 8.360 nan 0.000 0.424 334 I N 2.810 123.118 120.570 -0.436 0.000 2.378 334 I HA 0.378 4.549 4.170 0.002 0.000 0.291 334 I C -1.255 174.731 176.117 -0.219 0.000 0.992 334 I CA -0.943 60.154 61.300 -0.339 0.000 1.154 334 I CB 0.536 38.393 38.000 -0.237 0.000 1.315 334 I HN 0.515 nan 8.210 nan 0.000 0.448 335 F N 3.618 123.585 119.950 0.029 0.000 2.368 335 F HA 0.247 4.776 4.527 0.002 0.000 0.308 335 F C 2.087 177.889 175.800 0.003 0.000 1.198 335 F CA -0.479 57.526 58.000 0.008 0.000 1.130 335 F CB 0.454 39.471 39.000 0.028 0.000 1.300 335 F HN 0.574 nan 8.300 nan 0.000 0.537 336 T N -2.473 112.215 114.554 0.223 0.000 2.977 336 T HA -0.172 4.179 4.350 0.002 0.000 0.271 336 T C 1.028 175.787 174.700 0.098 0.000 1.105 336 T CA 1.227 63.390 62.100 0.104 0.000 1.116 336 T CB -0.670 68.233 68.868 0.057 0.000 0.878 336 T HN 0.568 nan 8.240 nan 0.000 0.509 337 N N 1.126 119.912 118.700 0.143 0.000 2.336 337 N HA 0.235 4.976 4.740 0.002 0.000 0.189 337 N C 1.558 177.143 175.510 0.124 0.000 1.113 337 N CA 0.557 53.672 53.050 0.109 0.000 0.858 337 N CB -0.335 38.207 38.487 0.092 0.000 0.970 337 N HN 0.576 nan 8.380 nan 0.000 0.471 338 G N -0.259 108.631 108.800 0.150 0.000 2.234 338 G HA2 -0.293 3.668 3.960 0.002 0.000 0.260 338 G HA3 -0.293 3.668 3.960 0.002 0.000 0.260 338 G C 0.010 175.024 174.900 0.190 0.000 0.987 338 G CA 0.330 45.517 45.100 0.144 0.000 0.625 338 G HN 0.382 nan 8.290 nan 0.000 0.532 339 K N -0.195 120.331 120.400 0.209 0.000 2.168 339 K HA 0.422 4.743 4.320 0.002 0.000 0.258 339 K C 0.090 176.839 176.600 0.249 0.000 1.010 339 K CA -0.349 56.044 56.287 0.177 0.000 0.929 339 K CB 0.500 33.140 32.500 0.233 0.000 0.998 339 K HN 0.242 nan 8.250 nan 0.000 0.479 340 W N 0.405 121.601 121.300 -0.172 0.000 2.509 340 W HA 0.362 5.023 4.660 0.002 0.000 0.351 340 W C 0.284 176.752 176.519 -0.086 0.000 1.107 340 W CA -0.776 56.380 57.345 -0.316 0.000 1.264 340 W CB 0.120 29.221 29.460 -0.599 0.000 1.312 340 W HN 0.522 nan 8.180 nan 0.000 0.608 341 N N 1.392 120.133 118.700 0.068 0.000 2.406 341 N HA 0.121 4.863 4.740 0.002 0.000 0.283 341 N C -1.480 174.141 175.510 0.185 0.000 1.074 341 N CA -0.448 52.700 53.050 0.164 0.000 0.916 341 N CB 1.195 39.684 38.487 0.004 0.000 1.639 341 N HN 0.338 nan 8.380 nan 0.000 0.485 342 D N 1.434 121.973 120.400 0.231 0.000 2.382 342 D HA 0.325 4.967 4.640 0.002 0.000 0.245 342 D C -0.164 176.230 176.300 0.156 0.000 1.120 342 D CA 0.025 54.148 54.000 0.204 0.000 0.890 342 D CB 1.353 42.271 40.800 0.197 0.000 1.201 342 D HN 0.505 nan 8.370 nan 0.000 0.433 343 R N 0.572 121.177 120.500 0.175 0.000 2.740 343 R HA 0.622 4.964 4.340 0.002 0.000 0.273 343 R C -1.425 174.982 176.300 0.178 0.000 0.998 343 R CA -0.755 55.441 56.100 0.161 0.000 0.900 343 R CB 1.613 31.997 30.300 0.140 0.000 1.223 343 R HN 0.520 nan 8.270 nan 0.000 0.466 344 A N 1.981 124.889 122.820 0.146 0.000 2.524 344 A HA 0.120 4.441 4.320 0.002 0.000 0.250 344 A C 0.965 178.659 177.584 0.184 0.000 1.078 344 A CA -0.055 52.054 52.037 0.120 0.000 0.761 344 A CB -0.453 18.605 19.000 0.097 0.000 1.012 344 A HN 0.971 nan 8.150 nan 0.000 0.500 345 c N 2.404 121.048 118.600 0.074 0.000 2.419 345 c HA -0.058 4.513 4.570 0.002 0.000 0.283 345 c C 2.567 176.739 174.090 0.137 0.000 1.373 345 c CA 1.042 57.374 56.329 0.006 0.000 1.781 345 c CB -1.438 40.962 42.510 -0.184 0.000 1.886 345 c HN 0.996 nan 8.230 nan 0.000 0.520 346 G N 0.104 108.987 108.800 0.138 0.000 2.572 346 G HA2 -0.030 3.932 3.960 0.002 0.000 0.216 346 G HA3 -0.030 3.932 3.960 0.002 0.000 0.216 346 G C 0.612 175.629 174.900 0.195 0.000 1.133 346 G CA 0.260 45.445 45.100 0.141 0.000 0.791 346 G HN 0.470 nan 8.290 nan 0.000 0.538 347 E N 0.702 121.058 120.200 0.260 0.000 2.392 347 E HA 0.231 4.582 4.350 0.002 0.000 0.259 347 E C -0.086 176.704 176.600 0.316 0.000 1.108 347 E CA 0.110 56.648 56.400 0.230 0.000 0.916 347 E CB 0.858 30.661 29.700 0.172 0.000 0.989 347 E HN 0.226 nan 8.360 nan 0.000 0.432 348 K N 2.485 122.991 120.400 0.176 0.000 2.183 348 K HA 0.408 4.729 4.320 0.002 0.000 0.274 348 K C 0.220 176.821 176.600 0.002 0.000 1.009 348 K CA -0.639 55.754 56.287 0.175 0.000 0.888 348 K CB 1.240 33.815 32.500 0.125 0.000 1.078 348 K HN 0.127 nan 8.250 nan 0.000 0.459 349 R N 1.389 121.856 120.500 -0.055 0.000 2.855 349 R HA 0.344 4.685 4.340 0.002 0.000 0.266 349 R C -0.894 175.371 176.300 -0.060 0.000 1.034 349 R CA -1.348 54.590 56.100 -0.269 0.000 0.944 349 R CB 0.772 30.508 30.300 -0.940 0.000 1.219 349 R HN 0.430 nan 8.270 nan 0.000 0.474 350 L N 1.288 122.460 121.223 -0.085 0.000 2.540 350 L HA 0.058 4.400 4.340 0.002 0.000 0.276 350 L C -0.522 176.336 176.870 -0.019 0.000 1.212 350 L CA 0.384 55.198 54.840 -0.043 0.000 0.893 350 L CB 0.550 42.566 42.059 -0.071 0.000 1.138 350 L HN 0.259 nan 8.230 nan 0.000 0.491 351 V N 6.531 126.412 119.914 -0.055 0.000 2.385 351 V HA 0.338 4.459 4.120 0.002 0.000 0.269 351 V C -0.171 175.860 176.094 -0.105 0.000 1.043 351 V CA -0.391 61.873 62.300 -0.060 0.000 0.906 351 V CB 1.093 32.841 31.823 -0.125 0.000 0.995 351 V HN 0.537 nan 8.190 nan 0.000 0.467 352 V N 4.895 124.781 119.914 -0.047 0.000 2.525 352 V HA 0.425 4.547 4.120 0.002 0.000 0.299 352 V C -0.103 175.993 176.094 0.003 0.000 1.034 352 V CA -0.497 61.786 62.300 -0.027 0.000 0.863 352 V CB 1.698 33.490 31.823 -0.052 0.000 0.999 352 V HN 0.942 nan 8.190 nan 0.000 0.423 353 c N 3.616 122.224 118.600 0.013 0.000 2.401 353 c HA 0.815 5.386 4.570 0.002 0.000 0.356 353 c C 0.153 174.172 174.090 -0.118 0.000 1.192 353 c CA -0.699 55.553 56.329 -0.128 0.000 2.028 353 c CB 1.309 43.648 42.510 -0.286 0.000 2.344 353 c HN 1.019 nan 8.230 nan 0.000 0.525 354 E N 0.319 120.292 120.200 -0.378 0.000 2.266 354 E HA 0.776 5.127 4.350 0.002 0.000 0.268 354 E C -1.697 174.505 176.600 -0.664 0.000 0.879 354 E CA -0.351 55.840 56.400 -0.349 0.000 0.762 354 E CB 1.349 30.892 29.700 -0.261 0.000 1.199 354 E HN 0.516 nan 8.360 nan 0.000 0.422 355 F N 0.000 119.877 119.950 -0.121 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.952 58.000 -0.080 0.000 1.383 355 F CB 0.000 38.974 39.000 -0.042 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574