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 1pw9_1_C DATA FIRST_RESID 206 DATA SEQUENCE SLRQQVEALQ GQVQHLQAAF SQYKKVELFP NGQSVGEKIF KTAGFVKPFT DATA SEQUENCE EAQLLcTQAG GQLASPRSAA ENAALQQLVV AKNEAAFLSM TDSKTEGKFT DATA SEQUENCE YPTGESLVYS NWAPGEPNDD GGSEDcVEIF TNGKWNDRAc GEKRLVVcEF 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 206 S HA 0.000 nan 4.470 nan 0.000 0.327 206 S C 0.000 174.597 174.600 -0.005 0.000 1.055 206 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 206 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 207 L N 2.497 123.718 121.223 -0.004 0.000 2.013 207 L HA 0.073 4.414 4.340 0.002 0.000 0.212 207 L C 2.818 179.685 176.870 -0.004 0.000 1.073 207 L CA 2.128 56.965 54.840 -0.005 0.000 0.753 207 L CB -0.469 41.587 42.059 -0.004 0.000 0.890 207 L HN 0.416 nan 8.230 nan 0.000 0.432 208 R N -0.618 119.880 120.500 -0.004 0.000 2.127 208 R HA -0.232 4.109 4.340 0.002 0.000 0.238 208 R C 2.252 178.550 176.300 -0.003 0.000 1.134 208 R CA 2.011 58.110 56.100 -0.003 0.000 0.975 208 R CB -0.335 29.964 30.300 -0.003 0.000 0.865 208 R HN 0.608 nan 8.270 nan 0.000 0.447 209 Q N 0.167 119.965 119.800 -0.004 0.000 2.123 209 Q HA -0.147 4.195 4.340 0.002 0.000 0.199 209 Q C 1.807 177.803 176.000 -0.005 0.000 0.966 209 Q CA 1.468 57.269 55.803 -0.004 0.000 0.845 209 Q CB 0.145 28.881 28.738 -0.005 0.000 0.907 209 Q HN 0.396 nan 8.270 nan 0.000 0.439 210 Q N -0.831 118.966 119.800 -0.006 0.000 2.245 210 Q HA -0.033 4.308 4.340 0.002 0.000 0.201 210 Q C 2.054 178.051 176.000 -0.006 0.000 0.955 210 Q CA 1.122 56.920 55.803 -0.007 0.000 0.870 210 Q CB 0.383 29.116 28.738 -0.007 0.000 0.945 210 Q HN 0.224 nan 8.270 nan 0.000 0.461 211 V N 1.164 121.075 119.914 -0.005 0.000 2.453 211 V HA -0.230 3.891 4.120 0.002 0.000 0.247 211 V C 2.126 178.218 176.094 -0.002 0.000 1.048 211 V CA 1.948 64.246 62.300 -0.004 0.000 1.049 211 V CB -0.348 31.473 31.823 -0.003 0.000 0.672 211 V HN 0.404 nan 8.190 nan 0.000 0.457 212 E N 0.385 120.584 120.200 -0.002 0.000 2.152 212 E HA -0.153 4.198 4.350 0.002 0.000 0.192 212 E C 2.164 178.763 176.600 -0.001 0.000 0.983 212 E CA 1.131 57.531 56.400 -0.000 0.000 0.818 212 E CB -0.129 29.570 29.700 -0.001 0.000 0.758 212 E HN 0.566 nan 8.360 nan 0.000 0.467 213 A N 0.985 123.802 122.820 -0.004 0.000 1.872 213 A HA -0.104 4.217 4.320 0.002 0.000 0.214 213 A C 2.099 179.681 177.584 -0.005 0.000 1.187 213 A CA 0.998 53.031 52.037 -0.007 0.000 0.614 213 A CB -0.596 18.398 19.000 -0.011 0.000 0.826 213 A HN 0.375 nan 8.150 nan 0.000 0.442 214 L N -0.118 121.103 121.223 -0.004 0.000 2.046 214 L HA -0.188 4.153 4.340 0.002 0.000 0.208 214 L C 2.432 179.304 176.870 0.004 0.000 1.077 214 L CA 2.257 57.096 54.840 -0.003 0.000 0.747 214 L CB -0.722 41.334 42.059 -0.005 0.000 0.896 214 L HN 0.504 nan 8.230 nan 0.000 0.432 215 Q N -0.914 118.888 119.800 0.005 0.000 2.084 215 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 215 Q C 2.064 178.076 176.000 0.019 0.000 0.978 215 Q CA 1.465 57.274 55.803 0.010 0.000 0.844 215 Q CB -0.527 28.215 28.738 0.008 0.000 0.898 215 Q HN 0.696 nan 8.270 nan 0.000 0.426 216 G N 0.198 109.009 108.800 0.018 0.000 2.422 216 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 216 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 216 G C 1.179 176.110 174.900 0.052 0.000 1.146 216 G CA 0.481 45.599 45.100 0.030 0.000 0.769 216 G HN 0.300 nan 8.290 nan 0.000 0.547 217 Q N -0.325 119.495 119.800 0.033 0.000 2.079 217 Q HA -0.041 4.300 4.340 0.002 0.000 0.200 217 Q C 2.857 178.903 176.000 0.077 0.000 0.974 217 Q CA 1.259 57.089 55.803 0.045 0.000 0.840 217 Q CB -0.159 28.585 28.738 0.011 0.000 0.898 217 Q HN 0.394 nan 8.270 nan 0.000 0.430 218 V N 1.049 120.989 119.914 0.044 0.000 2.358 218 V HA -0.243 3.879 4.120 0.002 0.000 0.246 218 V C 2.173 178.293 176.094 0.044 0.000 1.047 218 V CA 1.472 63.791 62.300 0.032 0.000 1.035 218 V CB -0.461 31.368 31.823 0.011 0.000 0.658 218 V HN 0.343 nan 8.190 nan 0.000 0.452 219 Q N -0.389 119.443 119.800 0.053 0.000 2.119 219 Q HA -0.214 4.127 4.340 0.002 0.000 0.201 219 Q C 2.123 178.161 176.000 0.062 0.000 0.972 219 Q CA 2.095 57.928 55.803 0.049 0.000 0.847 219 Q CB -0.697 28.068 28.738 0.046 0.000 0.903 219 Q HN 0.889 nan 8.270 nan 0.000 0.433 220 H N 0.473 119.551 119.070 0.013 0.000 2.326 220 H HA 0.026 4.583 4.556 0.002 0.000 0.301 220 H C 1.959 177.304 175.328 0.028 0.000 1.081 220 H CA 1.251 57.310 56.048 0.017 0.000 1.334 220 H CB -0.142 29.626 29.762 0.009 0.000 1.385 220 H HN 0.102 nan 8.280 nan 0.000 0.504 221 L N 0.172 121.414 121.223 0.030 0.000 2.083 221 L HA -0.203 4.138 4.340 0.002 0.000 0.209 221 L C 2.586 179.456 176.870 0.000 0.000 1.083 221 L CA 1.513 56.349 54.840 -0.007 0.000 0.752 221 L CB -0.440 41.636 42.059 0.028 0.000 0.899 221 L HN 0.502 nan 8.230 nan 0.000 0.433 222 Q N -0.576 119.234 119.800 0.017 0.000 2.084 222 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 222 Q C 2.388 178.420 176.000 0.052 0.000 0.978 222 Q CA 1.596 57.437 55.803 0.064 0.000 0.844 222 Q CB -0.171 28.593 28.738 0.043 0.000 0.898 222 Q HN 0.568 nan 8.270 nan 0.000 0.426 223 A N 1.020 123.824 122.820 -0.027 0.000 1.872 223 A HA -0.032 4.289 4.320 0.002 0.000 0.214 223 A C 2.292 179.832 177.584 -0.074 0.000 1.187 223 A CA 1.416 53.422 52.037 -0.052 0.000 0.614 223 A CB -0.683 18.271 19.000 -0.077 0.000 0.826 223 A HN 0.375 nan 8.150 nan 0.000 0.442 224 A N -1.188 121.533 122.820 -0.165 0.000 1.902 224 A HA -0.036 4.285 4.320 0.002 0.000 0.217 224 A C 2.040 179.646 177.584 0.036 0.000 1.181 224 A CA 1.633 53.596 52.037 -0.124 0.000 0.623 224 A CB -0.711 18.134 19.000 -0.259 0.000 0.818 224 A HN 0.659 nan 8.150 nan 0.000 0.443 225 F N 0.778 120.688 119.950 -0.068 0.000 2.186 225 F HA -0.091 4.437 4.527 0.002 0.000 0.299 225 F C 2.647 178.500 175.800 0.088 0.000 1.090 225 F CA 1.496 59.495 58.000 -0.001 0.000 1.307 225 F CB -0.517 38.459 39.000 -0.040 0.000 1.019 225 F HN 0.229 nan 8.300 nan 0.000 0.489 226 S N -0.355 115.312 115.700 -0.056 0.000 2.368 226 S HA -0.278 4.193 4.470 0.002 0.000 0.225 226 S C 2.186 176.701 174.600 -0.142 0.000 1.030 226 S CA 1.634 59.751 58.200 -0.140 0.000 0.999 226 S CB -0.575 62.606 63.200 -0.032 0.000 0.844 226 S HN 0.695 nan 8.310 nan 0.000 0.459 227 Q N -0.919 118.838 119.800 -0.072 0.000 2.079 227 Q HA -0.190 4.151 4.340 0.002 0.000 0.200 227 Q C 2.009 177.978 176.000 -0.051 0.000 0.974 227 Q CA 1.794 57.565 55.803 -0.055 0.000 0.840 227 Q CB -0.427 28.295 28.738 -0.026 0.000 0.898 227 Q HN 0.815 nan 8.270 nan 0.000 0.430 228 Y N 1.168 121.368 120.300 -0.166 0.000 2.207 228 Y HA -0.195 4.356 4.550 0.001 0.000 0.287 228 Y C 1.814 177.584 175.900 -0.216 0.000 1.156 228 Y CA 1.801 59.811 58.100 -0.150 0.000 1.182 228 Y CB 0.013 38.414 38.460 -0.097 0.000 0.979 228 Y HN -0.006 nan 8.280 nan 0.000 0.521 229 K N 0.431 120.636 120.400 -0.325 0.000 2.026 229 K HA -0.184 4.138 4.320 0.002 0.000 0.208 229 K C 2.082 178.508 176.600 -0.290 0.000 1.048 229 K CA 1.896 57.936 56.287 -0.412 0.000 0.929 229 K CB -0.165 32.068 32.500 -0.445 0.000 0.713 229 K HN 0.365 nan 8.250 nan 0.000 0.439 230 K N 0.616 120.893 120.400 -0.204 0.000 2.057 230 K HA -0.112 4.209 4.320 0.002 0.000 0.207 230 K C 2.158 178.695 176.600 -0.106 0.000 1.049 230 K CA 1.275 57.485 56.287 -0.127 0.000 0.931 230 K CB -0.200 32.236 32.500 -0.107 0.000 0.714 230 K HN -0.045 nan 8.250 nan 0.000 0.440 231 V N 1.697 121.520 119.914 -0.152 0.000 2.295 231 V HA -0.258 3.863 4.120 0.002 0.000 0.246 231 V C 2.433 178.455 176.094 -0.120 0.000 1.049 231 V CA 2.199 64.436 62.300 -0.106 0.000 1.024 231 V CB -0.515 31.233 31.823 -0.125 0.000 0.648 231 V HN 0.385 nan 8.190 nan 0.000 0.447 232 E N 0.942 120.944 120.200 -0.330 0.000 2.058 232 E HA -0.222 4.129 4.350 0.002 0.000 0.194 232 E C 1.953 178.464 176.600 -0.149 0.000 0.997 232 E CA 1.764 57.971 56.400 -0.321 0.000 0.801 232 E CB -0.587 28.790 29.700 -0.539 0.000 0.746 232 E HN 0.565 nan 8.360 nan 0.000 0.450 233 L N -0.321 120.835 121.223 -0.111 0.000 2.362 233 L HA -0.002 4.339 4.340 0.002 0.000 0.219 233 L C 0.803 177.692 176.870 0.032 0.000 1.134 233 L CA -0.035 54.785 54.840 -0.033 0.000 0.807 233 L CB -0.346 41.700 42.059 -0.020 0.000 0.927 233 L HN 0.131 nan 8.230 nan 0.000 0.447 234 F N 3.131 123.027 119.950 -0.091 0.000 2.424 234 F HA 0.300 4.828 4.527 0.001 0.000 0.356 234 F C -1.679 174.089 175.800 -0.054 0.000 1.110 234 F CA -2.283 55.679 58.000 -0.063 0.000 1.161 234 F CB 0.847 39.809 39.000 -0.064 0.000 1.115 234 F HN -0.174 nan 8.300 nan 0.000 0.507 235 P HA 0.204 nan 4.420 nan 0.000 0.290 235 P C -0.427 176.718 177.300 -0.258 0.000 1.447 235 P CA 0.207 62.925 63.100 -0.636 0.000 1.127 235 P CB 0.448 31.593 31.700 -0.925 0.000 1.555 236 N N 0.147 118.740 118.700 -0.179 0.000 2.236 236 N HA 0.172 4.913 4.740 0.002 0.000 0.196 236 N C 0.859 176.352 175.510 -0.028 0.000 1.114 236 N CA 0.354 53.346 53.050 -0.097 0.000 0.859 236 N CB 0.903 39.333 38.487 -0.095 0.000 0.982 236 N HN 0.173 nan 8.380 nan 0.000 0.493 237 G N -0.436 108.359 108.800 -0.009 0.000 2.537 237 G HA2 0.595 4.556 3.960 0.002 0.000 0.308 237 G HA3 0.595 4.556 3.960 0.002 0.000 0.308 237 G C -1.041 173.900 174.900 0.069 0.000 1.237 237 G CA -0.225 44.904 45.100 0.048 0.000 0.968 237 G HN -0.160 nan 8.290 nan 0.000 0.481 238 Q N -0.035 119.838 119.800 0.122 0.000 2.271 238 Q HA 0.410 4.752 4.340 0.002 0.000 0.268 238 Q C -1.131 174.940 176.000 0.118 0.000 1.021 238 Q CA -0.535 55.347 55.803 0.131 0.000 0.802 238 Q CB 2.106 30.956 28.738 0.187 0.000 1.282 238 Q HN 0.511 nan 8.270 nan 0.000 0.431 239 S N 1.568 117.307 115.700 0.064 0.000 2.457 239 S HA 0.606 5.077 4.470 0.002 0.000 0.289 239 S C -0.959 173.657 174.600 0.027 0.000 1.163 239 S CA -0.443 57.771 58.200 0.023 0.000 1.078 239 S CB 0.762 63.965 63.200 0.006 0.000 0.987 239 S HN 0.388 nan 8.310 nan 0.000 0.482 240 V N 6.648 126.557 119.914 -0.008 0.000 2.488 240 V HA 0.685 4.806 4.120 0.002 0.000 0.293 240 V C 0.630 176.700 176.094 -0.039 0.000 1.027 240 V CA 0.785 63.087 62.300 0.003 0.000 0.862 240 V CB 0.373 32.234 31.823 0.063 0.000 1.008 240 V HN 1.333 nan 8.190 nan 0.000 0.428 241 G N 6.138 114.925 108.800 -0.022 0.000 2.561 241 G HA2 -0.292 3.669 3.960 0.002 0.000 0.289 241 G HA3 -0.292 3.669 3.960 0.002 0.000 0.289 241 G C 0.437 175.318 174.900 -0.032 0.000 1.169 241 G CA 0.814 45.897 45.100 -0.028 0.000 0.980 241 G HN 0.827 nan 8.290 nan 0.000 0.550 242 E N 0.827 121.000 120.200 -0.044 0.000 2.476 242 E HA 0.210 4.561 4.350 0.002 0.000 0.196 242 E C 0.909 177.471 176.600 -0.063 0.000 1.029 242 E CA 0.067 56.446 56.400 -0.036 0.000 0.896 242 E CB 0.409 30.092 29.700 -0.028 0.000 1.012 242 E HN 0.403 nan 8.360 nan 0.000 0.475 243 K N 1.344 121.672 120.400 -0.119 0.000 2.123 243 K HA 0.463 4.784 4.320 0.002 0.000 0.259 243 K C -0.942 175.520 176.600 -0.231 0.000 0.960 243 K CA -0.446 55.711 56.287 -0.217 0.000 0.872 243 K CB 1.014 33.292 32.500 -0.369 0.000 1.079 243 K HN -0.082 nan 8.250 nan 0.000 0.440 244 I N 3.904 124.343 120.570 -0.219 0.000 2.478 244 I HA 0.275 4.446 4.170 0.002 0.000 0.287 244 I C -1.149 174.903 176.117 -0.108 0.000 1.042 244 I CA -0.832 60.409 61.300 -0.097 0.000 1.067 244 I CB 1.263 39.301 38.000 0.064 0.000 1.233 244 I HN 0.488 nan 8.210 nan 0.000 0.431 245 F N 5.533 125.525 119.950 0.071 0.000 2.404 245 F HA 0.527 5.055 4.527 0.002 0.000 0.339 245 F C 0.279 176.126 175.800 0.077 0.000 1.105 245 F CA -0.566 57.460 58.000 0.043 0.000 1.087 245 F CB 1.310 40.312 39.000 0.003 0.000 1.143 245 F HN 0.246 nan 8.300 nan 0.000 0.491 246 K N 1.569 122.150 120.400 0.303 0.000 2.535 246 K HA 0.329 4.650 4.320 0.002 0.000 0.250 246 K C -0.878 175.790 176.600 0.113 0.000 0.948 246 K CA -0.490 55.919 56.287 0.205 0.000 0.796 246 K CB 1.898 34.556 32.500 0.264 0.000 1.216 246 K HN 0.676 nan 8.250 nan 0.000 0.432 247 T N 1.792 116.357 114.554 0.019 0.000 2.882 247 T HA 0.389 4.740 4.350 0.002 0.000 0.287 247 T C 1.010 175.628 174.700 -0.137 0.000 0.992 247 T CA 0.013 62.072 62.100 -0.070 0.000 1.076 247 T CB 1.247 70.060 68.868 -0.091 0.000 0.961 247 T HN 0.649 nan 8.240 nan 0.000 0.490 248 A N 2.723 125.369 122.820 -0.290 0.000 2.167 248 A HA 0.415 4.736 4.320 0.002 0.000 0.214 248 A C 1.899 179.182 177.584 -0.501 0.000 1.151 248 A CA 1.005 52.747 52.037 -0.492 0.000 0.735 248 A CB -0.935 17.465 19.000 -0.999 0.000 0.802 248 A HN 1.861 nan 8.150 nan 0.000 0.467 249 G N -2.082 106.508 108.800 -0.351 0.000 2.176 249 G HA2 -0.240 3.721 3.960 0.002 0.000 0.253 249 G HA3 -0.240 3.721 3.960 0.002 0.000 0.253 249 G C 0.079 174.956 174.900 -0.038 0.000 0.979 249 G CA 0.551 45.560 45.100 -0.152 0.000 0.641 249 G HN 1.384 nan 8.290 nan 0.000 0.530 250 F N -0.887 119.067 119.950 0.006 0.000 2.650 250 F HA 0.854 5.382 4.527 0.002 0.000 0.320 250 F C -0.028 175.782 175.800 0.016 0.000 1.091 250 F CA -1.704 56.301 58.000 0.009 0.000 0.962 250 F CB 1.061 40.068 39.000 0.011 0.000 1.363 250 F HN 0.619 nan 8.300 nan 0.000 0.482 251 V N -0.169 119.965 119.914 0.365 0.000 2.713 251 V HA 0.847 4.969 4.120 0.002 0.000 0.307 251 V C -0.817 175.462 176.094 0.308 0.000 1.052 251 V CA -0.697 61.749 62.300 0.244 0.000 0.967 251 V CB 1.575 33.472 31.823 0.123 0.000 1.019 251 V HN 0.882 nan 8.190 nan 0.000 0.459 252 K N 2.815 123.376 120.400 0.269 0.000 2.556 252 K HA 0.579 4.901 4.320 0.002 0.000 0.274 252 K C -3.096 173.681 176.600 0.296 0.000 0.966 252 K CA -1.680 54.755 56.287 0.246 0.000 0.865 252 K CB 2.466 35.119 32.500 0.256 0.000 1.444 252 K HN 0.450 nan 8.250 nan 0.000 0.433 253 P HA 0.149 nan 4.420 nan 0.000 0.274 253 P C 0.651 178.060 177.300 0.182 0.000 1.256 253 P CA -0.446 62.835 63.100 0.301 0.000 0.795 253 P CB 0.357 32.163 31.700 0.175 0.000 1.038 254 F N 1.102 120.919 119.950 -0.222 0.000 2.043 254 F HA -0.273 4.255 4.527 0.002 0.000 0.297 254 F C 2.077 177.722 175.800 -0.258 0.000 1.121 254 F CA 2.495 60.126 58.000 -0.616 0.000 1.199 254 F CB -1.279 37.203 39.000 -0.864 0.000 0.968 254 F HN 0.197 nan 8.300 nan 0.000 0.478 255 T N -0.104 114.375 114.554 -0.126 0.000 2.699 255 T HA -0.231 4.120 4.350 0.002 0.000 0.268 255 T C 1.637 176.223 174.700 -0.190 0.000 1.036 255 T CA 1.897 63.896 62.100 -0.169 0.000 1.147 255 T CB -0.336 68.529 68.868 -0.004 0.000 0.862 255 T HN 0.234 nan 8.240 nan 0.000 0.446 256 E N 0.979 121.122 120.200 -0.096 0.000 2.072 256 E HA 0.116 4.467 4.350 0.002 0.000 0.191 256 E C 2.380 178.945 176.600 -0.058 0.000 0.985 256 E CA 0.993 57.367 56.400 -0.043 0.000 0.801 256 E CB -0.502 29.212 29.700 0.025 0.000 0.750 256 E HN 0.486 nan 8.360 nan 0.000 0.452 257 A N 0.651 123.414 122.820 -0.094 0.000 1.898 257 A HA -0.265 4.057 4.320 0.002 0.000 0.216 257 A C 2.173 179.630 177.584 -0.213 0.000 1.181 257 A CA 1.753 53.738 52.037 -0.087 0.000 0.620 257 A CB -0.570 18.409 19.000 -0.035 0.000 0.819 257 A HN 0.291 nan 8.150 nan 0.000 0.442 258 Q N -0.947 118.589 119.800 -0.440 0.000 2.124 258 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 258 Q C 1.946 177.809 176.000 -0.228 0.000 0.977 258 Q CA 1.671 57.205 55.803 -0.448 0.000 0.850 258 Q CB -0.213 28.076 28.738 -0.749 0.000 0.901 258 Q HN 0.516 nan 8.270 nan 0.000 0.429 259 L N 0.475 121.595 121.223 -0.173 0.000 2.093 259 L HA -0.106 4.235 4.340 0.002 0.000 0.208 259 L C 2.029 178.873 176.870 -0.042 0.000 1.085 259 L CA 1.368 56.156 54.840 -0.086 0.000 0.755 259 L CB -0.418 41.605 42.059 -0.059 0.000 0.904 259 L HN 0.309 nan 8.230 nan 0.000 0.435 260 L N -1.577 119.630 121.223 -0.027 0.000 2.012 260 L HA -0.319 4.022 4.340 0.002 0.000 0.210 260 L C 2.536 179.418 176.870 0.020 0.000 1.073 260 L CA 1.678 56.534 54.840 0.027 0.000 0.748 260 L CB -0.507 41.593 42.059 0.068 0.000 0.891 260 L HN 0.413 nan 8.230 nan 0.000 0.431 261 c N -0.921 117.656 118.600 -0.037 0.000 2.466 261 c HA -0.132 4.439 4.570 0.002 0.000 0.278 261 c C 2.997 177.059 174.090 -0.046 0.000 1.288 261 c CA 1.283 57.573 56.329 -0.065 0.000 1.722 261 c CB -1.082 41.340 42.510 -0.147 0.000 2.017 261 c HN 0.663 nan 8.230 nan 0.000 0.488 262 T N -1.112 113.412 114.554 -0.050 0.000 2.821 262 T HA -0.184 4.167 4.350 0.002 0.000 0.267 262 T C 1.660 176.367 174.700 0.013 0.000 1.046 262 T CA 1.251 63.335 62.100 -0.027 0.000 1.139 262 T CB -0.350 68.496 68.868 -0.038 0.000 0.871 262 T HN 0.410 nan 8.240 nan 0.000 0.454 263 Q N 1.167 120.980 119.800 0.021 0.000 2.230 263 Q HA 0.262 4.603 4.340 0.002 0.000 0.202 263 Q C 2.414 178.456 176.000 0.072 0.000 0.963 263 Q CA 1.318 57.144 55.803 0.039 0.000 0.866 263 Q CB -0.631 28.128 28.738 0.034 0.000 0.931 263 Q HN 0.764 nan 8.270 nan 0.000 0.452 264 A N -0.559 122.329 122.820 0.112 0.000 2.238 264 A HA 0.361 4.683 4.320 0.002 0.000 0.208 264 A C 1.373 179.112 177.584 0.258 0.000 1.177 264 A CA 0.893 53.047 52.037 0.195 0.000 0.804 264 A CB -0.138 19.048 19.000 0.310 0.000 0.823 264 A HN 0.377 nan 8.150 nan 0.000 0.482 265 G N -2.560 106.341 108.800 0.168 0.000 2.141 265 G HA2 0.019 3.980 3.960 0.002 0.000 0.242 265 G HA3 0.019 3.980 3.960 0.002 0.000 0.242 265 G C 0.687 175.686 174.900 0.164 0.000 0.982 265 G CA 0.419 45.612 45.100 0.156 0.000 0.662 265 G HN 1.421 nan 8.290 nan 0.000 0.527 266 G N -0.941 107.895 108.800 0.059 0.000 3.264 266 G HA2 0.900 4.861 3.960 0.002 0.000 0.168 266 G HA3 0.900 4.861 3.960 0.002 0.000 0.168 266 G C -0.374 174.403 174.900 -0.205 0.000 1.145 266 G CA 0.586 45.559 45.100 -0.212 0.000 0.855 266 G HN 1.379 nan 8.290 nan 0.000 0.629 267 Q N -1.550 118.069 119.800 -0.301 0.000 2.687 267 Q HA 0.542 4.883 4.340 0.002 0.000 0.295 267 Q C -1.428 174.462 176.000 -0.183 0.000 0.920 267 Q CA -0.904 54.791 55.803 -0.180 0.000 0.766 267 Q CB 1.190 29.866 28.738 -0.103 0.000 1.467 267 Q HN 0.419 nan 8.270 nan 0.000 0.415 268 L N 1.555 122.712 121.223 -0.111 0.000 2.483 268 L HA 0.359 4.700 4.340 0.002 0.000 0.275 268 L C 0.434 177.305 176.870 0.003 0.000 1.220 268 L CA 0.083 54.884 54.840 -0.065 0.000 0.833 268 L CB 0.570 42.602 42.059 -0.044 0.000 1.102 268 L HN 0.898 nan 8.230 nan 0.000 0.490 269 A N 2.506 125.352 122.820 0.043 0.000 2.573 269 A HA 0.100 4.421 4.320 0.002 0.000 0.250 269 A C 0.301 177.958 177.584 0.122 0.000 1.049 269 A CA 0.327 52.457 52.037 0.156 0.000 0.767 269 A CB -0.247 18.724 19.000 -0.048 0.000 0.965 269 A HN 0.636 nan 8.150 nan 0.000 0.514 270 S N 5.453 121.297 115.700 0.240 0.000 2.060 270 S HA 0.354 4.825 4.470 0.002 0.000 0.156 270 S C -2.788 171.973 174.600 0.269 0.000 1.690 270 S CA -0.878 57.444 58.200 0.204 0.000 1.238 270 S CB 0.664 63.965 63.200 0.169 0.000 1.150 270 S HN 0.689 nan 8.310 nan 0.000 0.437 271 P HA 0.192 nan 4.420 nan 0.000 0.267 271 P C -0.195 177.299 177.300 0.323 0.000 1.209 271 P CA -0.105 63.192 63.100 0.328 0.000 0.763 271 P CB 0.581 32.458 31.700 0.296 0.000 0.816 272 R N 1.209 121.782 120.500 0.121 0.000 2.546 272 R HA 0.266 4.607 4.340 0.002 0.000 0.320 272 R C 0.300 176.480 176.300 -0.200 0.000 1.021 272 R CA -0.064 56.093 56.100 0.094 0.000 1.088 272 R CB 0.334 30.653 30.300 0.032 0.000 1.278 272 R HN 0.653 nan 8.270 nan 0.000 0.557 273 S N -2.712 112.588 115.700 -0.667 0.000 2.595 273 S HA 0.418 4.890 4.470 0.002 0.000 0.270 273 S C 0.421 174.419 174.600 -1.004 0.000 1.145 273 S CA -0.458 57.225 58.200 -0.861 0.000 0.825 273 S CB 1.157 64.178 63.200 -0.299 0.000 1.107 273 S HN -0.036 nan 8.310 nan 0.000 0.461 274 A N 1.067 123.528 122.820 -0.599 0.000 1.972 274 A HA 0.297 4.618 4.320 0.002 0.000 0.219 274 A C 2.270 179.792 177.584 -0.104 0.000 1.169 274 A CA 2.120 54.042 52.037 -0.192 0.000 0.635 274 A CB -1.537 17.468 19.000 0.008 0.000 0.810 274 A HN 1.656 nan 8.150 nan 0.000 0.446 275 A N -0.272 122.486 122.820 -0.104 0.000 1.898 275 A HA -0.152 4.169 4.320 0.002 0.000 0.216 275 A C 1.950 179.544 177.584 0.016 0.000 1.181 275 A CA 1.591 53.609 52.037 -0.030 0.000 0.620 275 A CB -0.474 18.509 19.000 -0.028 0.000 0.819 275 A HN 0.614 nan 8.150 nan 0.000 0.442 276 E N -0.659 119.546 120.200 0.009 0.000 2.072 276 E HA -0.192 4.159 4.350 0.002 0.000 0.191 276 E C 1.949 178.650 176.600 0.168 0.000 0.985 276 E CA 1.117 57.628 56.400 0.186 0.000 0.801 276 E CB -0.199 29.615 29.700 0.190 0.000 0.750 276 E HN 0.675 nan 8.360 nan 0.000 0.452 277 N N 0.454 119.186 118.700 0.052 0.000 2.166 277 N HA -0.159 4.582 4.740 0.002 0.000 0.186 277 N C 1.603 177.138 175.510 0.041 0.000 1.019 277 N CA 1.364 54.468 53.050 0.091 0.000 0.856 277 N CB -0.022 38.598 38.487 0.221 0.000 0.993 277 N HN 0.140 nan 8.380 nan 0.000 0.426 278 A N 0.047 122.892 122.820 0.042 0.000 1.930 278 A HA 0.093 4.414 4.320 0.002 0.000 0.217 278 A C 2.263 179.863 177.584 0.025 0.000 1.175 278 A CA 1.628 53.685 52.037 0.034 0.000 0.627 278 A CB -0.998 18.022 19.000 0.034 0.000 0.815 278 A HN 0.402 nan 8.150 nan 0.000 0.443 279 A N -0.295 122.560 122.820 0.058 0.000 1.873 279 A HA -0.008 4.313 4.320 0.002 0.000 0.215 279 A C 2.121 179.694 177.584 -0.018 0.000 1.186 279 A CA 1.698 53.793 52.037 0.097 0.000 0.616 279 A CB -0.690 18.466 19.000 0.260 0.000 0.823 279 A HN 0.717 nan 8.150 nan 0.000 0.442 280 L N 0.034 121.100 121.223 -0.262 0.000 2.046 280 L HA -0.211 4.130 4.340 0.002 0.000 0.208 280 L C 2.485 179.202 176.870 -0.255 0.000 1.077 280 L CA 2.713 57.200 54.840 -0.589 0.000 0.747 280 L CB -0.840 40.641 42.059 -0.963 0.000 0.896 280 L HN 0.620 nan 8.230 nan 0.000 0.432 281 Q N -1.046 118.675 119.800 -0.132 0.000 2.181 281 Q HA -0.266 4.075 4.340 0.002 0.000 0.205 281 Q C 2.197 178.176 176.000 -0.035 0.000 0.980 281 Q CA 1.800 57.572 55.803 -0.051 0.000 0.862 281 Q CB -0.113 28.629 28.738 0.007 0.000 0.905 281 Q HN 0.694 nan 8.270 nan 0.000 0.429 282 Q N -0.112 119.671 119.800 -0.029 0.000 2.124 282 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 282 Q C 2.151 178.139 176.000 -0.019 0.000 0.977 282 Q CA 1.163 56.961 55.803 -0.008 0.000 0.850 282 Q CB 0.054 28.799 28.738 0.012 0.000 0.901 282 Q HN 0.453 nan 8.270 nan 0.000 0.429 283 L N -0.506 120.691 121.223 -0.042 0.000 2.109 283 L HA -0.132 4.209 4.340 0.002 0.000 0.207 283 L C 2.265 179.103 176.870 -0.054 0.000 1.086 283 L CA 0.507 55.318 54.840 -0.048 0.000 0.760 283 L CB -0.262 41.761 42.059 -0.061 0.000 0.910 283 L HN 0.088 nan 8.230 nan 0.000 0.437 284 V N -0.644 119.232 119.914 -0.063 0.000 2.343 284 V HA -0.229 3.892 4.120 0.002 0.000 0.247 284 V C 2.419 178.501 176.094 -0.020 0.000 1.051 284 V CA 1.404 63.675 62.300 -0.047 0.000 1.036 284 V CB -0.217 31.578 31.823 -0.046 0.000 0.654 284 V HN 0.191 nan 8.190 nan 0.000 0.451 285 V N 0.354 120.262 119.914 -0.011 0.000 2.358 285 V HA -0.226 3.895 4.120 0.002 0.000 0.246 285 V C 2.713 178.803 176.094 -0.007 0.000 1.047 285 V CA 1.916 64.216 62.300 -0.001 0.000 1.035 285 V CB -1.132 30.694 31.823 0.005 0.000 0.658 285 V HN 0.550 nan 8.190 nan 0.000 0.452 286 A N -0.283 122.529 122.820 -0.014 0.000 1.902 286 A HA -0.180 4.141 4.320 0.002 0.000 0.217 286 A C 2.134 179.703 177.584 -0.025 0.000 1.181 286 A CA 1.620 53.646 52.037 -0.019 0.000 0.623 286 A CB -0.316 18.668 19.000 -0.028 0.000 0.818 286 A HN 0.411 nan 8.150 nan 0.000 0.443 287 K N -1.045 119.338 120.400 -0.029 0.000 2.426 287 K HA 0.042 4.363 4.320 0.002 0.000 0.193 287 K C 0.428 177.019 176.600 -0.016 0.000 1.028 287 K CA 0.458 56.728 56.287 -0.028 0.000 1.047 287 K CB -0.517 31.959 32.500 -0.038 0.000 0.821 287 K HN 0.523 nan 8.250 nan 0.000 0.513 288 N N 1.948 120.641 118.700 -0.011 0.000 2.735 288 N HA -0.173 4.568 4.740 0.002 0.000 0.248 288 N C -1.451 174.059 175.510 -0.000 0.000 1.083 288 N CA 0.656 53.705 53.050 -0.003 0.000 0.703 288 N CB -0.592 37.894 38.487 -0.002 0.000 1.005 288 N HN 0.186 nan 8.380 nan 0.000 0.550 289 E N -0.758 119.439 120.200 -0.006 0.000 2.278 289 E HA 0.515 4.867 4.350 0.002 0.000 0.272 289 E C -0.441 176.147 176.600 -0.021 0.000 0.890 289 E CA -0.475 55.919 56.400 -0.009 0.000 0.770 289 E CB 1.465 31.155 29.700 -0.018 0.000 1.212 289 E HN 0.343 nan 8.360 nan 0.000 0.415 290 A N 1.962 124.778 122.820 -0.007 0.000 2.498 290 A HA 0.533 4.854 4.320 0.002 0.000 0.239 290 A C 0.024 177.525 177.584 -0.138 0.000 1.068 290 A CA 0.332 52.348 52.037 -0.034 0.000 0.766 290 A CB 0.344 19.360 19.000 0.027 0.000 1.003 290 A HN 0.595 nan 8.150 nan 0.000 0.497 291 A N 1.302 124.019 122.820 -0.173 0.000 2.354 291 A HA 0.754 5.076 4.320 0.002 0.000 0.321 291 A C -0.667 176.800 177.584 -0.196 0.000 1.125 291 A CA -0.544 51.387 52.037 -0.177 0.000 0.799 291 A CB 0.499 19.420 19.000 -0.132 0.000 1.293 291 A HN 0.656 nan 8.150 nan 0.000 0.452 292 F N 0.694 120.601 119.950 -0.072 0.000 2.389 292 F HA 0.465 4.994 4.527 0.002 0.000 0.337 292 F C 0.564 176.307 175.800 -0.096 0.000 1.112 292 F CA -0.222 57.756 58.000 -0.037 0.000 1.192 292 F CB 0.787 39.849 39.000 0.104 0.000 1.185 292 F HN 0.350 nan 8.300 nan 0.000 0.552 293 L N 1.490 122.790 121.223 0.128 0.000 2.376 293 L HA 0.319 4.660 4.340 0.002 0.000 0.267 293 L C 1.224 178.156 176.870 0.104 0.000 1.035 293 L CA -0.415 54.381 54.840 -0.074 0.000 0.800 293 L CB 1.560 43.361 42.059 -0.430 0.000 1.290 293 L HN 0.682 nan 8.230 nan 0.000 0.462 294 S N -0.490 115.255 115.700 0.075 0.000 2.496 294 S HA 0.070 4.541 4.470 0.002 0.000 0.224 294 S C 0.624 175.340 174.600 0.194 0.000 0.996 294 S CA -0.109 58.202 58.200 0.185 0.000 0.927 294 S CB -0.065 63.219 63.200 0.140 0.000 0.774 294 S HN 0.423 nan 8.310 nan 0.000 0.524 295 M N 3.014 122.650 119.600 0.060 0.000 2.238 295 M HA 0.440 4.921 4.480 0.002 0.000 0.347 295 M C 0.340 176.703 176.300 0.106 0.000 1.173 295 M CA 0.384 55.710 55.300 0.043 0.000 1.147 295 M CB 1.084 33.641 32.600 -0.072 0.000 1.547 295 M HN 0.397 nan 8.290 nan 0.000 0.455 296 T N -2.267 112.333 114.554 0.078 0.000 2.868 296 T HA 0.579 4.930 4.350 0.002 0.000 0.306 296 T C -0.885 173.590 174.700 -0.375 0.000 1.224 296 T CA -0.976 61.068 62.100 -0.093 0.000 1.012 296 T CB 1.554 70.244 68.868 -0.296 0.000 1.221 296 T HN 0.744 nan 8.240 nan 0.000 0.499 297 D N 0.453 120.359 120.400 -0.824 0.000 2.772 297 D HA 0.237 4.878 4.640 0.002 0.000 0.272 297 D C 0.934 176.976 176.300 -0.431 0.000 1.314 297 D CA -0.503 53.022 54.000 -0.792 0.000 0.835 297 D CB 0.080 40.082 40.800 -1.330 0.000 1.080 297 D HN 0.359 nan 8.370 nan 0.000 0.482 298 S N 0.315 115.832 115.700 -0.304 0.000 2.399 298 S HA -0.136 4.336 4.470 0.002 0.000 0.231 298 S C 1.653 176.169 174.600 -0.139 0.000 1.022 298 S CA 0.725 58.807 58.200 -0.195 0.000 0.983 298 S CB 0.220 63.328 63.200 -0.154 0.000 0.803 298 S HN 0.370 nan 8.310 nan 0.000 0.480 299 K N 0.664 120.986 120.400 -0.129 0.000 1.980 299 K HA 0.005 4.326 4.320 0.002 0.000 0.208 299 K C -0.165 176.381 176.600 -0.090 0.000 1.043 299 K CA 1.005 57.240 56.287 -0.086 0.000 0.938 299 K CB 0.037 32.499 32.500 -0.062 0.000 0.724 299 K HN 0.189 nan 8.250 nan 0.000 0.438 300 T N 1.721 116.207 114.554 -0.113 0.000 2.833 300 T HA 0.108 4.459 4.350 0.002 0.000 0.297 300 T C -1.220 173.390 174.700 -0.150 0.000 1.015 300 T CA -0.581 61.459 62.100 -0.102 0.000 0.963 300 T CB 1.633 70.459 68.868 -0.069 0.000 0.955 300 T HN 0.121 nan 8.240 nan 0.000 0.449 301 E N 2.004 122.123 120.200 -0.136 0.000 2.465 301 E HA 0.338 4.689 4.350 0.002 0.000 0.260 301 E C 1.369 177.890 176.600 -0.132 0.000 0.980 301 E CA 1.528 57.834 56.400 -0.157 0.000 0.927 301 E CB -0.205 29.433 29.700 -0.104 0.000 0.934 301 E HN 0.892 nan 8.360 nan 0.000 0.459 302 G N 4.168 112.873 108.800 -0.158 0.000 2.176 302 G HA2 -0.323 3.638 3.960 0.002 0.000 0.253 302 G HA3 -0.323 3.638 3.960 0.002 0.000 0.253 302 G C 0.225 175.122 174.900 -0.005 0.000 0.979 302 G CA 0.446 45.514 45.100 -0.053 0.000 0.641 302 G HN 0.571 nan 8.290 nan 0.000 0.530 303 K N 0.405 120.745 120.400 -0.099 0.000 2.575 303 K HA 0.593 4.914 4.320 0.002 0.000 0.236 303 K C -0.632 175.919 176.600 -0.082 0.000 0.976 303 K CA -0.903 55.377 56.287 -0.012 0.000 0.985 303 K CB 0.174 32.659 32.500 -0.024 0.000 1.198 303 K HN -0.021 nan 8.250 nan 0.000 0.464 304 F N 1.869 121.849 119.950 0.050 0.000 2.443 304 F HA 0.204 4.732 4.527 0.002 0.000 0.353 304 F C 1.177 176.950 175.800 -0.045 0.000 1.101 304 F CA 0.403 58.429 58.000 0.043 0.000 1.226 304 F CB 1.416 40.531 39.000 0.192 0.000 1.140 304 F HN 0.426 nan 8.300 nan 0.000 0.557 305 T N -0.410 114.160 114.554 0.027 0.000 2.883 305 T HA 0.566 4.917 4.350 0.002 0.000 0.296 305 T C -0.933 173.701 174.700 -0.111 0.000 1.117 305 T CA -0.919 61.141 62.100 -0.067 0.000 1.006 305 T CB 1.038 69.910 68.868 0.005 0.000 1.191 305 T HN 0.244 nan 8.240 nan 0.000 0.508 306 Y N 0.993 121.355 120.300 0.102 0.000 2.295 306 Y HA 0.351 4.902 4.550 0.002 0.000 0.331 306 Y C -1.268 174.672 175.900 0.065 0.000 1.311 306 Y CA -1.818 56.331 58.100 0.082 0.000 1.430 306 Y CB -0.000 38.503 38.460 0.071 0.000 1.339 306 Y HN 0.439 nan 8.280 nan 0.000 0.552 307 P HA -0.206 nan 4.420 nan 0.000 0.216 307 P C 1.517 178.883 177.300 0.111 0.000 1.150 307 P CA 2.670 65.855 63.100 0.140 0.000 0.843 307 P CB -0.171 31.593 31.700 0.106 0.000 0.787 308 T N -4.567 110.060 114.554 0.123 0.000 2.833 308 T HA 0.038 4.389 4.350 0.002 0.000 0.269 308 T C 1.647 176.401 174.700 0.090 0.000 1.054 308 T CA 1.693 63.845 62.100 0.088 0.000 1.135 308 T CB -0.920 67.992 68.868 0.074 0.000 0.869 308 T HN 0.274 nan 8.240 nan 0.000 0.466 309 G N 0.960 109.833 108.800 0.122 0.000 2.260 309 G HA2 -0.153 3.809 3.960 0.002 0.000 0.179 309 G HA3 -0.153 3.809 3.960 0.002 0.000 0.179 309 G C -0.145 174.825 174.900 0.117 0.000 1.002 309 G CA 0.126 45.282 45.100 0.094 0.000 0.677 309 G HN 0.964 nan 8.290 nan 0.000 0.486 310 E N 1.739 122.049 120.200 0.185 0.000 2.354 310 E HA 0.563 4.914 4.350 0.002 0.000 0.269 310 E C 0.297 177.049 176.600 0.253 0.000 1.036 310 E CA 0.045 56.576 56.400 0.219 0.000 0.876 310 E CB 0.686 30.528 29.700 0.237 0.000 1.009 310 E HN 0.114 nan 8.360 nan 0.000 0.416 311 S N 2.944 118.750 115.700 0.178 0.000 2.584 311 S HA 0.119 4.591 4.470 0.002 0.000 0.270 311 S C 0.505 175.203 174.600 0.164 0.000 1.346 311 S CA -0.610 57.664 58.200 0.123 0.000 1.018 311 S CB 0.309 63.577 63.200 0.113 0.000 0.899 311 S HN 0.422 nan 8.310 nan 0.000 0.542 312 L N 1.946 123.177 121.223 0.014 0.000 2.485 312 L HA 0.067 4.408 4.340 0.002 0.000 0.275 312 L C 1.282 178.321 176.870 0.283 0.000 1.207 312 L CA -0.256 54.604 54.840 0.033 0.000 0.855 312 L CB 0.096 42.173 42.059 0.030 0.000 1.114 312 L HN 0.652 nan 8.230 nan 0.000 0.485 313 V N 0.428 120.612 119.914 0.451 0.000 3.528 313 V HA 0.274 4.396 4.120 0.002 0.000 0.294 313 V C -0.338 175.951 176.094 0.326 0.000 1.404 313 V CA -0.123 62.368 62.300 0.319 0.000 1.065 313 V CB -0.406 31.579 31.823 0.270 0.000 0.904 313 V HN 0.730 nan 8.190 nan 0.000 0.435 314 Y N 0.411 120.819 120.300 0.180 0.000 2.521 314 Y HA 0.637 5.188 4.550 0.002 0.000 0.326 314 Y C -1.012 174.870 175.900 -0.030 0.000 1.176 314 Y CA -0.003 58.137 58.100 0.067 0.000 1.079 314 Y CB 1.382 39.898 38.460 0.094 0.000 1.341 314 Y HN 0.270 nan 8.280 nan 0.000 0.456 315 S N 3.267 118.239 115.700 -1.214 0.000 2.556 315 S HA 0.532 5.003 4.470 0.002 0.000 0.271 315 S C -1.574 171.784 174.600 -2.069 0.000 1.135 315 S CA -0.864 56.348 58.200 -1.646 0.000 0.858 315 S CB 1.946 64.632 63.200 -0.858 0.000 1.114 315 S HN 0.722 nan 8.310 nan 0.000 0.468 316 N N 0.258 117.381 118.700 -2.628 0.000 2.628 316 N HA 0.311 5.052 4.740 0.002 0.000 0.299 316 N C -1.632 173.199 175.510 -1.132 0.000 1.834 316 N CA -0.554 51.525 53.050 -1.618 0.000 0.871 316 N CB 0.100 37.780 38.487 -1.345 0.000 1.377 316 N HN 0.728 nan 8.380 nan 0.000 0.493 317 W N 1.536 122.428 121.300 -0.679 0.000 2.231 317 W HA 0.363 5.024 4.660 0.002 0.000 0.341 317 W C 1.142 177.565 176.519 -0.159 0.000 1.298 317 W CA -0.677 56.502 57.345 -0.277 0.000 1.266 317 W CB 0.495 29.834 29.460 -0.203 0.000 1.172 317 W HN 0.144 nan 8.180 nan 0.000 0.568 318 A N 4.536 127.514 122.820 0.264 0.000 2.313 318 A HA 0.437 4.758 4.320 0.002 0.000 0.261 318 A C -2.220 175.445 177.584 0.136 0.000 1.090 318 A CA -1.442 50.711 52.037 0.194 0.000 0.807 318 A CB -0.476 18.707 19.000 0.305 0.000 1.055 318 A HN 0.414 nan 8.150 nan 0.000 0.492 319 P HA 0.215 nan 4.420 nan 0.000 0.261 319 P C 0.956 178.271 177.300 0.026 0.000 1.183 319 P CA 2.022 65.144 63.100 0.037 0.000 0.761 319 P CB 0.423 32.136 31.700 0.023 0.000 0.785 320 G N 1.643 110.437 108.800 -0.010 0.000 2.225 320 G HA2 -0.195 3.766 3.960 0.002 0.000 0.254 320 G HA3 -0.195 3.766 3.960 0.002 0.000 0.254 320 G C 0.094 174.945 174.900 -0.081 0.000 0.988 320 G CA -0.245 44.833 45.100 -0.037 0.000 0.625 320 G HN 0.523 nan 8.290 nan 0.000 0.527 321 E N 1.508 121.658 120.200 -0.083 0.000 2.248 321 E HA 0.492 4.843 4.350 0.002 0.000 0.272 321 E C -2.369 173.830 176.600 -0.668 0.000 1.008 321 E CA -1.952 54.318 56.400 -0.216 0.000 0.856 321 E CB 1.513 31.233 29.700 0.034 0.000 1.120 321 E HN 0.281 nan 8.360 nan 0.000 0.397 322 P HA 0.134 nan 4.420 nan 0.000 0.280 322 P C -0.030 177.085 177.300 -0.309 0.000 1.244 322 P CA -0.298 62.352 63.100 -0.749 0.000 0.784 322 P CB 0.606 31.698 31.700 -1.015 0.000 0.913 323 N N 0.779 119.393 118.700 -0.145 0.000 2.177 323 N HA -0.008 4.734 4.740 0.002 0.000 0.218 323 N C 0.015 175.508 175.510 -0.028 0.000 1.182 323 N CA -0.242 52.764 53.050 -0.075 0.000 0.882 323 N CB -0.741 37.719 38.487 -0.045 0.000 1.052 323 N HN 0.250 nan 8.380 nan 0.000 0.519 324 D N 0.854 121.253 120.400 -0.001 0.000 2.704 324 D HA -0.236 4.405 4.640 0.002 0.000 0.232 324 D C -0.968 175.339 176.300 0.012 0.000 1.183 324 D CA 0.683 54.694 54.000 0.018 0.000 0.647 324 D CB -1.184 39.616 40.800 -0.001 0.000 1.013 324 D HN 0.397 nan 8.370 nan 0.000 0.415 325 D N -0.285 120.129 120.400 0.022 0.000 2.533 325 D HA 0.344 4.986 4.640 0.002 0.000 0.236 325 D C 1.718 178.030 176.300 0.020 0.000 1.137 325 D CA 1.792 55.805 54.000 0.021 0.000 0.867 325 D CB 0.167 40.986 40.800 0.033 0.000 1.170 325 D HN 0.520 nan 8.370 nan 0.000 0.474 326 G N 2.543 111.351 108.800 0.013 0.000 2.175 326 G HA2 -0.231 3.730 3.960 0.002 0.000 0.265 326 G HA3 -0.231 3.730 3.960 0.002 0.000 0.265 326 G C 1.054 175.957 174.900 0.006 0.000 0.979 326 G CA 0.630 45.736 45.100 0.011 0.000 0.663 326 G HN 1.591 nan 8.290 nan 0.000 0.533 327 G N -1.307 107.495 108.800 0.002 0.000 2.179 327 G HA2 0.077 4.038 3.960 0.002 0.000 0.257 327 G HA3 0.077 4.038 3.960 0.002 0.000 0.257 327 G C 0.689 175.585 174.900 -0.006 0.000 1.010 327 G CA 1.542 46.639 45.100 -0.005 0.000 0.736 327 G HN 2.382 nan 8.290 nan 0.000 0.513 328 S N -1.486 114.217 115.700 0.004 0.000 2.941 328 S HA 0.456 4.927 4.470 0.002 0.000 0.248 328 S C -0.285 174.326 174.600 0.018 0.000 0.962 328 S CA -0.368 57.835 58.200 0.005 0.000 1.092 328 S CB 0.572 63.779 63.200 0.011 0.000 1.113 328 S HN 0.430 nan 8.310 nan 0.000 0.512 329 E N 1.291 121.509 120.200 0.029 0.000 2.183 329 E HA 0.311 4.662 4.350 0.002 0.000 0.250 329 E C -0.911 175.735 176.600 0.077 0.000 0.901 329 E CA -0.399 56.042 56.400 0.068 0.000 0.741 329 E CB 1.004 30.761 29.700 0.096 0.000 1.182 329 E HN 0.171 nan 8.360 nan 0.000 0.425 330 D N 0.934 121.340 120.400 0.011 0.000 2.433 330 D HA 0.096 4.737 4.640 0.002 0.000 0.211 330 D C -0.006 176.265 176.300 -0.048 0.000 1.114 330 D CA 0.086 54.035 54.000 -0.085 0.000 0.837 330 D CB 0.413 41.100 40.800 -0.188 0.000 0.984 330 D HN 0.246 nan 8.370 nan 0.000 0.505 331 c N 0.175 118.783 118.600 0.013 0.000 2.407 331 c HA 0.711 5.282 4.570 0.002 0.000 0.366 331 c C 0.066 174.284 174.090 0.212 0.000 1.213 331 c CA -0.636 55.649 56.329 -0.072 0.000 2.011 331 c CB 2.054 44.397 42.510 -0.278 0.000 2.306 331 c HN -0.084 nan 8.230 nan 0.000 0.527 332 V N 1.845 121.856 119.914 0.162 0.000 2.604 332 V HA 0.511 4.632 4.120 0.002 0.000 0.305 332 V C -0.407 175.693 176.094 0.010 0.000 1.043 332 V CA -0.428 61.901 62.300 0.049 0.000 0.888 332 V CB 1.648 33.329 31.823 -0.236 0.000 0.995 332 V HN 0.984 nan 8.190 nan 0.000 0.429 333 E N 4.566 124.666 120.200 -0.167 0.000 2.227 333 E HA 0.737 5.089 4.350 0.002 0.000 0.268 333 E C -1.133 175.155 176.600 -0.519 0.000 0.907 333 E CA -0.803 55.395 56.400 -0.337 0.000 0.786 333 E CB 3.064 32.532 29.700 -0.387 0.000 1.191 333 E HN 0.648 nan 8.360 nan 0.000 0.411 334 I N 3.334 123.635 120.570 -0.448 0.000 2.378 334 I HA 0.366 4.537 4.170 0.002 0.000 0.291 334 I C -1.198 174.780 176.117 -0.233 0.000 0.992 334 I CA -0.949 60.142 61.300 -0.347 0.000 1.154 334 I CB 0.485 38.336 38.000 -0.248 0.000 1.315 334 I HN 0.530 nan 8.210 nan 0.000 0.448 335 F N 3.707 123.678 119.950 0.035 0.000 2.368 335 F HA 0.220 4.748 4.527 0.002 0.000 0.308 335 F C 2.100 177.903 175.800 0.004 0.000 1.198 335 F CA -0.469 57.538 58.000 0.011 0.000 1.130 335 F CB 0.487 39.506 39.000 0.031 0.000 1.300 335 F HN 0.574 nan 8.300 nan 0.000 0.537 336 T N -2.495 112.193 114.554 0.224 0.000 3.051 336 T HA -0.160 4.192 4.350 0.002 0.000 0.269 336 T C 1.001 175.760 174.700 0.097 0.000 1.127 336 T CA 1.162 63.324 62.100 0.104 0.000 1.107 336 T CB -0.684 68.219 68.868 0.058 0.000 0.898 336 T HN 0.564 nan 8.240 nan 0.000 0.517 337 N N 1.019 119.805 118.700 0.143 0.000 2.322 337 N HA 0.244 4.985 4.740 0.002 0.000 0.194 337 N C 1.553 177.138 175.510 0.124 0.000 1.126 337 N CA 0.533 53.647 53.050 0.107 0.000 0.845 337 N CB -0.305 38.233 38.487 0.085 0.000 0.976 337 N HN 0.571 nan 8.380 nan 0.000 0.475 338 G N -0.254 108.637 108.800 0.153 0.000 2.253 338 G HA2 -0.291 3.670 3.960 0.002 0.000 0.251 338 G HA3 -0.291 3.670 3.960 0.002 0.000 0.251 338 G C -0.012 175.007 174.900 0.198 0.000 0.998 338 G CA 0.293 45.482 45.100 0.148 0.000 0.621 338 G HN 0.377 nan 8.290 nan 0.000 0.524 339 K N -0.057 120.476 120.400 0.221 0.000 2.202 339 K HA 0.414 4.735 4.320 0.002 0.000 0.264 339 K C 0.052 176.810 176.600 0.263 0.000 1.010 339 K CA -0.336 56.068 56.287 0.194 0.000 0.940 339 K CB 0.521 33.177 32.500 0.260 0.000 0.983 339 K HN 0.260 nan 8.250 nan 0.000 0.475 340 W N 0.516 121.717 121.300 -0.165 0.000 2.578 340 W HA 0.358 5.019 4.660 0.002 0.000 0.346 340 W C 0.306 176.778 176.519 -0.078 0.000 1.075 340 W CA -0.871 56.280 57.345 -0.324 0.000 1.233 340 W CB 0.071 29.177 29.460 -0.591 0.000 1.358 340 W HN 0.520 nan 8.180 nan 0.000 0.574 341 N N 1.518 120.253 118.700 0.058 0.000 2.425 341 N HA 0.125 4.866 4.740 0.002 0.000 0.289 341 N C -1.458 174.171 175.510 0.198 0.000 1.074 341 N CA -0.466 52.696 53.050 0.187 0.000 0.905 341 N CB 1.179 39.725 38.487 0.099 0.000 1.586 341 N HN 0.336 nan 8.380 nan 0.000 0.490 342 D N 1.529 122.081 120.400 0.254 0.000 2.425 342 D HA 0.251 4.892 4.640 0.002 0.000 0.247 342 D C -0.156 176.246 176.300 0.170 0.000 1.147 342 D CA 0.120 54.256 54.000 0.226 0.000 0.879 342 D CB 1.109 42.038 40.800 0.215 0.000 1.179 342 D HN 0.485 nan 8.370 nan 0.000 0.456 343 R N 1.080 121.690 120.500 0.184 0.000 2.808 343 R HA 0.647 4.988 4.340 0.002 0.000 0.272 343 R C -1.256 175.154 176.300 0.184 0.000 0.995 343 R CA -0.806 55.392 56.100 0.163 0.000 0.917 343 R CB 1.595 31.970 30.300 0.125 0.000 1.217 343 R HN 0.512 nan 8.270 nan 0.000 0.471 344 A N 1.913 124.824 122.820 0.152 0.000 2.546 344 A HA 0.088 4.409 4.320 0.002 0.000 0.243 344 A C 0.975 178.676 177.584 0.195 0.000 1.063 344 A CA -0.003 52.112 52.037 0.129 0.000 0.757 344 A CB -0.417 18.646 19.000 0.106 0.000 0.991 344 A HN 0.975 nan 8.150 nan 0.000 0.503 345 c N 2.309 120.956 118.600 0.078 0.000 2.419 345 c HA -0.032 4.539 4.570 0.002 0.000 0.283 345 c C 2.496 176.677 174.090 0.152 0.000 1.373 345 c CA 1.056 57.394 56.329 0.014 0.000 1.781 345 c CB -1.360 41.062 42.510 -0.147 0.000 1.886 345 c HN 0.994 nan 8.230 nan 0.000 0.520 346 G N 0.010 108.901 108.800 0.151 0.000 2.813 346 G HA2 0.007 3.969 3.960 0.002 0.000 0.209 346 G HA3 0.007 3.969 3.960 0.002 0.000 0.209 346 G C 0.542 175.563 174.900 0.201 0.000 1.150 346 G CA 0.157 45.348 45.100 0.152 0.000 0.785 346 G HN 0.461 nan 8.290 nan 0.000 0.535 347 E N 0.695 121.061 120.200 0.276 0.000 2.373 347 E HA 0.222 4.573 4.350 0.002 0.000 0.263 347 E C -0.145 176.632 176.600 0.296 0.000 1.073 347 E CA 0.076 56.614 56.400 0.229 0.000 0.894 347 E CB 0.991 30.792 29.700 0.168 0.000 1.008 347 E HN 0.157 nan 8.360 nan 0.000 0.420 348 K N 2.741 123.232 120.400 0.151 0.000 2.234 348 K HA 0.342 4.663 4.320 0.002 0.000 0.277 348 K C 0.074 176.665 176.600 -0.014 0.000 1.038 348 K CA -0.618 55.756 56.287 0.145 0.000 0.888 348 K CB 1.083 33.650 32.500 0.111 0.000 1.091 348 K HN 0.096 nan 8.250 nan 0.000 0.467 349 R N 1.617 122.074 120.500 -0.073 0.000 2.867 349 R HA 0.356 4.697 4.340 0.002 0.000 0.268 349 R C -0.677 175.590 176.300 -0.054 0.000 1.014 349 R CA -1.405 54.535 56.100 -0.267 0.000 0.946 349 R CB 0.792 30.533 30.300 -0.931 0.000 1.208 349 R HN 0.425 nan 8.270 nan 0.000 0.477 350 L N 1.324 122.498 121.223 -0.081 0.000 2.540 350 L HA 0.036 4.377 4.340 0.002 0.000 0.276 350 L C -0.533 176.320 176.870 -0.028 0.000 1.212 350 L CA 0.421 55.233 54.840 -0.047 0.000 0.893 350 L CB 0.499 42.514 42.059 -0.073 0.000 1.138 350 L HN 0.257 nan 8.230 nan 0.000 0.491 351 V N 6.482 126.355 119.914 -0.069 0.000 2.432 351 V HA 0.363 4.484 4.120 0.002 0.000 0.271 351 V C -0.160 175.864 176.094 -0.118 0.000 1.046 351 V CA -0.396 61.858 62.300 -0.077 0.000 0.945 351 V CB 1.189 32.918 31.823 -0.157 0.000 0.992 351 V HN 0.540 nan 8.190 nan 0.000 0.471 352 V N 4.864 124.741 119.914 -0.061 0.000 2.524 352 V HA 0.403 4.524 4.120 0.002 0.000 0.297 352 V C -0.152 175.929 176.094 -0.022 0.000 1.035 352 V CA -0.502 61.772 62.300 -0.044 0.000 0.867 352 V CB 1.696 33.480 31.823 -0.065 0.000 1.004 352 V HN 0.965 nan 8.190 nan 0.000 0.426 353 c N 3.543 122.124 118.600 -0.032 0.000 2.345 353 c HA 0.824 5.395 4.570 0.002 0.000 0.370 353 c C 0.156 174.113 174.090 -0.221 0.000 1.209 353 c CA -0.726 55.487 56.329 -0.192 0.000 2.133 353 c CB 1.257 43.542 42.510 -0.375 0.000 2.293 353 c HN 1.011 nan 8.230 nan 0.000 0.544 354 E N 0.293 120.220 120.200 -0.454 0.000 2.248 354 E HA 0.763 5.115 4.350 0.002 0.000 0.267 354 E C -1.681 174.497 176.600 -0.702 0.000 0.877 354 E CA -0.349 55.803 56.400 -0.413 0.000 0.759 354 E CB 1.278 30.815 29.700 -0.271 0.000 1.182 354 E HN 0.513 nan 8.360 nan 0.000 0.418 355 F N 0.000 119.884 119.950 -0.110 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.955 58.000 -0.074 0.000 1.383 355 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574