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 1mk9_1_B DATA FIRST_RESID 209 DATA SEQUENCE PVQLNLLYVQ ARDDILNGSH PVSFDKACEF AGYQCQIQFG PHNEQKHKPG DATA SEQUENCE FLELKDFLPK EYIKQKGERK IFMAHKNCGN MSEIEAKVRY VKLARSLKTY DATA SEQUENCE GVSFFLVKEK MKGXXXLVPR LLGITKECVM RVDEKTKEVI QEWSLTNIKR DATA SEQUENCE WAASPKSFTL DFGDYQDGYY SVQTTEGEQI AQLIAGYIDI 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 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P C 0.000 177.299 177.300 -0.002 0.000 1.155 209 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 209 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 210 V N 0.824 120.738 119.914 -0.000 0.000 2.809 210 V HA -0.136 3.987 4.120 0.005 0.000 0.256 210 V C 2.510 178.606 176.094 0.003 0.000 1.080 210 V CA 2.123 64.424 62.300 0.001 0.000 1.102 210 V CB -0.417 31.406 31.823 -0.000 0.000 0.705 210 V HN 0.248 nan 8.190 nan 0.000 0.475 211 Q N 0.409 120.211 119.800 0.003 0.000 2.165 211 Q HA -0.035 4.308 4.340 0.005 0.000 0.197 211 Q C 1.928 177.934 176.000 0.010 0.000 0.952 211 Q CA 1.306 57.112 55.803 0.005 0.000 0.848 211 Q CB -0.432 28.308 28.738 0.004 0.000 0.931 211 Q HN 0.485 nan 8.270 nan 0.000 0.470 212 L N 0.960 122.187 121.223 0.008 0.000 2.083 212 L HA -0.108 4.235 4.340 0.005 0.000 0.209 212 L C 1.750 178.640 176.870 0.033 0.000 1.083 212 L CA 2.211 57.058 54.840 0.011 0.000 0.752 212 L CB -0.880 41.176 42.059 -0.005 0.000 0.899 212 L HN 0.334 nan 8.230 nan 0.000 0.433 213 N N -0.742 117.977 118.700 0.032 0.000 2.244 213 N HA -0.200 4.543 4.740 0.005 0.000 0.183 213 N C 1.903 177.447 175.510 0.056 0.000 1.016 213 N CA 1.333 54.426 53.050 0.070 0.000 0.866 213 N CB -0.291 38.221 38.487 0.042 0.000 0.980 213 N HN 0.505 nan 8.380 nan 0.000 0.430 214 L N -0.074 121.160 121.223 0.019 0.000 2.141 214 L HA -0.073 4.270 4.340 0.005 0.000 0.209 214 L C 1.728 178.591 176.870 -0.010 0.000 1.094 214 L CA 0.905 55.741 54.840 -0.007 0.000 0.763 214 L CB -0.105 41.951 42.059 -0.005 0.000 0.908 214 L HN 0.291 nan 8.230 nan 0.000 0.437 215 L N -1.805 119.429 121.223 0.017 0.000 2.095 215 L HA -0.228 4.115 4.340 0.005 0.000 0.204 215 L C 2.493 179.375 176.870 0.020 0.000 1.080 215 L CA 0.949 55.804 54.840 0.026 0.000 0.759 215 L CB -0.743 41.340 42.059 0.039 0.000 0.914 215 L HN 0.266 nan 8.230 nan 0.000 0.439 216 Y N 0.737 120.967 120.300 -0.116 0.000 2.089 216 Y HA -0.223 4.329 4.550 0.002 0.000 0.282 216 Y C 2.366 178.104 175.900 -0.271 0.000 1.139 216 Y CA 1.670 59.631 58.100 -0.231 0.000 1.123 216 Y CB -0.693 37.619 38.460 -0.247 0.000 0.980 216 Y HN -0.158 nan 8.280 nan 0.000 0.493 217 V N 1.277 120.913 119.914 -0.465 0.000 2.332 217 V HA -0.330 3.793 4.120 0.005 0.000 0.248 217 V C 2.553 178.425 176.094 -0.370 0.000 1.055 217 V CA 2.211 64.180 62.300 -0.552 0.000 1.038 217 V CB -0.806 30.851 31.823 -0.277 0.000 0.651 217 V HN 0.459 nan 8.190 nan 0.000 0.450 218 Q N -0.156 119.519 119.800 -0.207 0.000 1.975 218 Q HA -0.228 4.115 4.340 0.005 0.000 0.205 218 Q C 2.517 178.447 176.000 -0.117 0.000 0.990 218 Q CA 2.249 57.979 55.803 -0.123 0.000 0.845 218 Q CB -0.668 28.042 28.738 -0.048 0.000 0.913 218 Q HN 0.634 nan 8.270 nan 0.000 0.420 219 A N 1.331 124.101 122.820 -0.084 0.000 1.892 219 A HA -0.251 4.072 4.320 0.005 0.000 0.218 219 A C 2.159 179.681 177.584 -0.104 0.000 1.188 219 A CA 1.956 53.997 52.037 0.006 0.000 0.631 219 A CB -0.715 18.341 19.000 0.094 0.000 0.822 219 A HN 0.363 nan 8.150 nan 0.000 0.447 220 R N -0.417 119.854 120.500 -0.381 0.000 2.091 220 R HA -0.201 4.142 4.340 0.005 0.000 0.238 220 R C 1.412 177.546 176.300 -0.277 0.000 1.136 220 R CA 2.084 57.919 56.100 -0.441 0.000 0.959 220 R CB -0.461 29.278 30.300 -0.935 0.000 0.856 220 R HN 0.459 nan 8.270 nan 0.000 0.437 221 D N 0.508 120.744 120.400 -0.273 0.000 2.144 221 D HA -0.129 4.514 4.640 0.005 0.000 0.200 221 D C 1.422 177.653 176.300 -0.116 0.000 0.978 221 D CA 1.159 55.046 54.000 -0.188 0.000 0.833 221 D CB -0.283 40.411 40.800 -0.177 0.000 0.961 221 D HN 0.252 nan 8.370 nan 0.000 0.470 222 D N -0.136 120.215 120.400 -0.080 0.000 2.178 222 D HA -0.049 4.594 4.640 0.005 0.000 0.202 222 D C 2.146 178.436 176.300 -0.016 0.000 0.974 222 D CA 0.441 54.426 54.000 -0.025 0.000 0.841 222 D CB 0.038 40.855 40.800 0.028 0.000 0.953 222 D HN 0.277 nan 8.370 nan 0.000 0.478 223 I N 0.417 120.951 120.570 -0.061 0.000 2.406 223 I HA -0.151 4.022 4.170 0.005 0.000 0.249 223 I C 2.329 178.390 176.117 -0.093 0.000 1.122 223 I CA 0.370 61.597 61.300 -0.121 0.000 1.431 223 I CB 0.012 37.832 38.000 -0.301 0.000 1.087 223 I HN -0.019 nan 8.210 nan 0.000 0.424 224 L N 1.319 122.487 121.223 -0.092 0.000 2.027 224 L HA -0.194 4.149 4.340 0.005 0.000 0.206 224 L C 1.981 178.813 176.870 -0.064 0.000 1.074 224 L CA 1.662 56.459 54.840 -0.072 0.000 0.745 224 L CB -0.939 41.060 42.059 -0.099 0.000 0.898 224 L HN 0.448 nan 8.230 nan 0.000 0.433 225 N N 0.469 119.127 118.700 -0.070 0.000 2.515 225 N HA -0.023 4.720 4.740 0.005 0.000 0.191 225 N C 1.170 176.643 175.510 -0.061 0.000 1.182 225 N CA 0.846 53.859 53.050 -0.062 0.000 0.879 225 N CB -0.122 38.328 38.487 -0.062 0.000 0.984 225 N HN 0.323 nan 8.380 nan 0.000 0.453 226 G N -1.421 107.341 108.800 -0.064 0.000 2.148 226 G HA2 -0.340 3.623 3.960 0.005 0.000 0.254 226 G HA3 -0.340 3.623 3.960 0.005 0.000 0.254 226 G C 1.017 175.886 174.900 -0.051 0.000 0.981 226 G CA 0.520 45.577 45.100 -0.073 0.000 0.670 226 G HN 0.387 nan 8.290 nan 0.000 0.528 227 S N -1.021 114.667 115.700 -0.020 0.000 2.371 227 S HA 0.020 4.494 4.470 0.005 0.000 0.224 227 S C 1.007 175.674 174.600 0.111 0.000 1.029 227 S CA 1.017 59.225 58.200 0.014 0.000 0.978 227 S CB -0.074 63.122 63.200 -0.006 0.000 0.833 227 S HN 0.767 nan 8.310 nan 0.000 0.466 228 H N 2.023 121.079 119.070 -0.023 0.000 2.724 228 H HA 0.282 4.843 4.556 0.008 0.000 0.278 228 H C -3.012 172.285 175.328 -0.052 0.000 1.159 228 H CA -2.744 53.313 56.048 0.015 0.000 1.254 228 H CB 0.607 30.396 29.762 0.044 0.000 1.412 228 H HN 0.051 nan 8.280 nan 0.000 0.488 229 P HA -0.089 nan 4.420 nan 0.000 0.264 229 P C -0.468 176.761 177.300 -0.119 0.000 1.236 229 P CA 0.186 63.172 63.100 -0.190 0.000 0.811 229 P CB 0.410 31.796 31.700 -0.523 0.000 0.840 230 V N 1.171 121.050 119.914 -0.059 0.000 3.166 230 V HA 0.780 4.903 4.120 0.005 0.000 0.317 230 V C 0.100 176.293 176.094 0.165 0.000 1.136 230 V CA -1.034 61.280 62.300 0.022 0.000 1.035 230 V CB 1.829 33.670 31.823 0.029 0.000 1.110 230 V HN 0.414 nan 8.190 nan 0.000 0.450 231 S N 0.289 116.065 115.700 0.127 0.000 2.632 231 S HA 0.395 4.868 4.470 0.005 0.000 0.271 231 S C 0.628 175.205 174.600 -0.039 0.000 1.260 231 S CA 0.013 58.281 58.200 0.114 0.000 1.010 231 S CB 0.804 64.044 63.200 0.065 0.000 0.965 231 S HN 1.049 nan 8.310 nan 0.000 0.534 232 F N 2.110 121.791 119.950 -0.449 0.000 2.045 232 F HA -0.229 4.301 4.527 0.005 0.000 0.297 232 F C 1.531 177.088 175.800 -0.405 0.000 1.114 232 F CA 2.593 60.053 58.000 -0.900 0.000 1.207 232 F CB -1.048 37.574 39.000 -0.630 0.000 0.964 232 F HN 0.731 nan 8.300 nan 0.000 0.486 233 D N 0.026 120.331 120.400 -0.158 0.000 2.133 233 D HA -0.200 4.443 4.640 0.005 0.000 0.195 233 D C 2.158 178.334 176.300 -0.207 0.000 0.997 233 D CA 1.569 55.463 54.000 -0.176 0.000 0.840 233 D CB -0.204 40.572 40.800 -0.039 0.000 0.947 233 D HN 0.211 nan 8.370 nan 0.000 0.452 234 K N 0.568 120.886 120.400 -0.137 0.000 2.025 234 K HA 0.059 4.382 4.320 0.005 0.000 0.207 234 K C 2.203 178.782 176.600 -0.036 0.000 1.049 234 K CA 0.979 57.175 56.287 -0.152 0.000 0.933 234 K CB -0.617 31.883 32.500 -0.000 0.000 0.714 234 K HN 0.146 nan 8.250 nan 0.000 0.438 235 A N 1.137 124.007 122.820 0.082 0.000 1.948 235 A HA -0.217 4.106 4.320 0.005 0.000 0.220 235 A C 2.579 180.182 177.584 0.031 0.000 1.177 235 A CA 1.892 54.037 52.037 0.181 0.000 0.636 235 A CB -1.028 18.016 19.000 0.074 0.000 0.815 235 A HN 0.403 nan 8.150 nan 0.000 0.449 236 C N -1.084 118.086 119.300 -0.216 0.000 2.446 236 C HA 0.018 4.481 4.460 0.005 0.000 0.279 236 C C 2.519 177.412 174.990 -0.161 0.000 1.366 236 C CA 0.791 59.668 59.018 -0.236 0.000 1.763 236 C CB -1.165 26.338 27.740 -0.396 0.000 1.929 236 C HN 0.673 nan 8.230 nan 0.000 0.509 237 E N 0.239 120.311 120.200 -0.212 0.000 2.072 237 E HA -0.107 4.246 4.350 0.005 0.000 0.190 237 E C 1.753 178.237 176.600 -0.193 0.000 0.982 237 E CA 1.143 57.380 56.400 -0.272 0.000 0.803 237 E CB -0.169 29.300 29.700 -0.386 0.000 0.755 237 E HN 0.690 nan 8.360 nan 0.000 0.453 238 F N 0.972 120.861 119.950 -0.102 0.000 2.102 238 F HA -0.220 4.308 4.527 0.003 0.000 0.298 238 F C 2.504 178.367 175.800 0.105 0.000 1.105 238 F CA 0.899 58.789 58.000 -0.184 0.000 1.239 238 F CB -0.294 38.545 39.000 -0.269 0.000 0.991 238 F HN 0.051 nan 8.300 nan 0.000 0.474 239 A N 0.527 123.519 122.820 0.286 0.000 1.908 239 A HA -0.100 4.223 4.320 0.005 0.000 0.218 239 A C 2.484 180.191 177.584 0.204 0.000 1.181 239 A CA 1.808 54.040 52.037 0.326 0.000 0.627 239 A CB -1.663 17.469 19.000 0.219 0.000 0.818 239 A HN 0.423 nan 8.150 nan 0.000 0.445 240 G N -0.904 107.910 108.800 0.023 0.000 2.721 240 G HA2 -0.349 3.614 3.960 0.005 0.000 0.218 240 G HA3 -0.349 3.614 3.960 0.005 0.000 0.218 240 G C 1.405 176.262 174.900 -0.072 0.000 1.265 240 G CA 1.501 46.544 45.100 -0.095 0.000 0.796 240 G HN 0.574 nan 8.290 nan 0.000 0.620 241 Y N 0.504 120.837 120.300 0.056 0.000 2.102 241 Y HA -0.263 4.293 4.550 0.009 0.000 0.280 241 Y C 3.156 179.131 175.900 0.126 0.000 1.178 241 Y CA 1.970 60.135 58.100 0.109 0.000 1.146 241 Y CB -0.464 38.133 38.460 0.229 0.000 0.968 241 Y HN 0.285 nan 8.280 nan 0.000 0.504 242 Q N -0.625 119.447 119.800 0.453 0.000 2.197 242 Q HA -0.245 4.098 4.340 0.005 0.000 0.207 242 Q C 2.165 178.255 176.000 0.150 0.000 0.984 242 Q CA 1.840 57.831 55.803 0.314 0.000 0.869 242 Q CB -0.321 28.604 28.738 0.312 0.000 0.906 242 Q HN 0.584 nan 8.270 nan 0.000 0.426 243 C N -0.223 119.126 119.300 0.081 0.000 2.486 243 C HA -0.056 4.407 4.460 0.005 0.000 0.279 243 C C 2.559 177.290 174.990 -0.432 0.000 1.302 243 C CA 0.708 59.596 59.018 -0.216 0.000 1.720 243 C CB -0.623 26.794 27.740 -0.539 0.000 2.030 243 C HN 0.587 nan 8.230 nan 0.000 0.490 244 Q N 1.015 120.595 119.800 -0.365 0.000 2.124 244 Q HA -0.063 4.280 4.340 0.005 0.000 0.202 244 Q C 1.799 177.781 176.000 -0.030 0.000 0.977 244 Q CA 1.751 57.504 55.803 -0.084 0.000 0.850 244 Q CB -0.336 28.438 28.738 0.060 0.000 0.901 244 Q HN 0.666 nan 8.270 nan 0.000 0.429 245 I N -0.354 120.167 120.570 -0.081 0.000 2.286 245 I HA -0.248 3.925 4.170 0.005 0.000 0.245 245 I C 2.136 178.164 176.117 -0.148 0.000 1.104 245 I CA 1.170 62.394 61.300 -0.128 0.000 1.397 245 I CB -0.233 37.618 38.000 -0.249 0.000 1.072 245 I HN 0.290 nan 8.210 nan 0.000 0.417 246 Q N -0.177 119.457 119.800 -0.276 0.000 2.212 246 Q HA -0.007 4.336 4.340 0.005 0.000 0.199 246 Q C 1.692 177.467 176.000 -0.375 0.000 0.950 246 Q CA 1.259 56.809 55.803 -0.422 0.000 0.863 246 Q CB 0.179 28.488 28.738 -0.715 0.000 0.944 246 Q HN 0.504 nan 8.270 nan 0.000 0.465 247 F N -0.515 119.502 119.950 0.111 0.000 2.712 247 F HA 0.345 4.876 4.527 0.007 0.000 0.297 247 F C 1.220 177.122 175.800 0.169 0.000 1.114 247 F CA 0.028 58.118 58.000 0.149 0.000 1.305 247 F CB 1.050 40.099 39.000 0.081 0.000 1.086 247 F HN 0.101 nan 8.300 nan 0.000 0.599 248 G N 0.651 109.611 108.800 0.266 0.000 2.610 248 G HA2 -0.142 3.821 3.960 0.005 0.000 0.304 248 G HA3 -0.142 3.821 3.960 0.005 0.000 0.304 248 G C -2.993 172.109 174.900 0.336 0.000 1.309 248 G CA -1.502 43.743 45.100 0.241 0.000 0.906 248 G HN -0.124 nan 8.290 nan 0.000 0.521 249 P HA 0.157 nan 4.420 nan 0.000 0.264 249 P C 0.231 177.676 177.300 0.243 0.000 1.183 249 P CA 0.339 63.575 63.100 0.227 0.000 0.763 249 P CB 0.113 31.891 31.700 0.130 0.000 0.807 250 H N 3.346 122.347 119.070 -0.116 0.000 3.034 250 H HA -0.014 4.545 4.556 0.005 0.000 0.324 250 H C 0.434 175.694 175.328 -0.113 0.000 1.015 250 H CA -0.026 55.777 56.048 -0.407 0.000 1.429 250 H CB 0.252 29.545 29.762 -0.780 0.000 1.429 250 H HN 0.295 nan 8.280 nan 0.000 0.585 251 N N 4.791 123.686 118.700 0.326 0.000 2.626 251 N HA -0.017 4.726 4.740 0.005 0.000 0.249 251 N C -0.325 175.008 175.510 -0.294 0.000 1.021 251 N CA -0.345 52.620 53.050 -0.142 0.000 0.886 251 N CB 0.970 39.259 38.487 -0.331 0.000 1.149 251 N HN 0.750 nan 8.380 nan 0.000 0.517 252 E N 1.285 121.262 120.200 -0.372 0.000 2.401 252 E HA -0.142 4.211 4.350 0.005 0.000 0.203 252 E C -0.059 176.352 176.600 -0.314 0.000 1.229 252 E CA 0.446 56.600 56.400 -0.409 0.000 1.000 252 E CB 0.272 29.726 29.700 -0.409 0.000 1.052 252 E HN 0.445 nan 8.360 nan 0.000 0.497 253 Q N -0.287 119.314 119.800 -0.333 0.000 2.063 253 Q HA 0.164 4.507 4.340 0.005 0.000 0.245 253 Q C 0.122 175.935 176.000 -0.312 0.000 0.828 253 Q CA -0.120 55.523 55.803 -0.266 0.000 1.089 253 Q CB 0.442 29.059 28.738 -0.201 0.000 1.232 253 Q HN 0.073 nan 8.270 nan 0.000 0.445 254 K N -1.673 118.446 120.400 -0.469 0.000 3.164 254 K HA 0.108 4.431 4.320 0.005 0.000 0.214 254 K C -0.535 175.658 176.600 -0.678 0.000 1.957 254 K CA -0.050 55.914 56.287 -0.539 0.000 1.446 254 K CB 0.232 32.247 32.500 -0.809 0.000 2.272 254 K HN 0.309 nan 8.250 nan 0.000 0.592 255 H N 3.613 122.210 119.070 -0.790 0.000 3.195 255 H HA 0.097 4.656 4.556 0.006 0.000 0.241 255 H C -0.439 173.986 175.328 -1.505 0.000 1.823 255 H CA -0.112 55.234 56.048 -1.170 0.000 1.466 255 H CB -0.050 29.193 29.762 -0.864 0.000 1.819 255 H HN 0.089 nan 8.280 nan 0.000 0.575 256 K N 0.929 120.904 120.400 -0.707 0.000 2.443 256 K HA 0.486 4.809 4.320 0.005 0.000 0.251 256 K C -3.396 173.366 176.600 0.270 0.000 0.972 256 K CA -2.635 53.443 56.287 -0.348 0.000 0.833 256 K CB 1.798 34.206 32.500 -0.153 0.000 1.317 256 K HN -0.051 nan 8.250 nan 0.000 0.441 257 P HA -0.087 nan 4.420 nan 0.000 0.263 257 P C 0.551 178.009 177.300 0.263 0.000 1.168 257 P CA 1.938 65.261 63.100 0.372 0.000 0.759 257 P CB 0.331 32.167 31.700 0.227 0.000 0.782 258 G N 2.138 111.075 108.800 0.229 0.000 2.284 258 G HA2 -0.341 3.622 3.960 0.005 0.000 0.216 258 G HA3 -0.341 3.622 3.960 0.005 0.000 0.216 258 G C 0.808 175.809 174.900 0.167 0.000 1.009 258 G CA 0.182 45.374 45.100 0.153 0.000 0.625 258 G HN 0.513 nan 8.290 nan 0.000 0.501 259 F N 1.858 121.890 119.950 0.137 0.000 2.206 259 F HA 0.450 4.979 4.527 0.004 0.000 0.298 259 F C 1.213 177.038 175.800 0.042 0.000 1.090 259 F CA 0.860 58.924 58.000 0.106 0.000 1.323 259 F CB -0.008 39.113 39.000 0.201 0.000 1.028 259 F HN 0.155 nan 8.300 nan 0.000 0.492 260 L N 1.122 122.330 121.223 -0.025 0.000 2.375 260 L HA 0.202 4.545 4.340 0.005 0.000 0.271 260 L C -0.017 176.775 176.870 -0.130 0.000 1.107 260 L CA -0.560 54.140 54.840 -0.233 0.000 0.806 260 L CB 0.884 42.731 42.059 -0.354 0.000 1.146 260 L HN -0.101 nan 8.230 nan 0.000 0.447 261 E N 2.112 122.275 120.200 -0.061 0.000 1.964 261 E HA 0.151 4.504 4.350 0.005 0.000 0.264 261 E C 0.879 177.548 176.600 0.115 0.000 1.120 261 E CA 0.009 56.431 56.400 0.036 0.000 1.061 261 E CB -0.051 29.694 29.700 0.075 0.000 1.190 261 E HN 0.518 nan 8.360 nan 0.000 0.459 262 L N 2.179 123.437 121.223 0.059 0.000 2.171 262 L HA -0.252 4.091 4.340 0.005 0.000 0.216 262 L C 1.850 178.808 176.870 0.148 0.000 1.084 262 L CA 1.360 56.257 54.840 0.095 0.000 0.771 262 L CB -0.263 41.831 42.059 0.059 0.000 0.890 262 L HN 0.405 nan 8.230 nan 0.000 0.437 263 K N -0.088 120.379 120.400 0.112 0.000 3.025 263 K HA -0.074 4.249 4.320 0.005 0.000 0.260 263 K C 0.037 176.689 176.600 0.086 0.000 1.023 263 K CA 0.311 56.648 56.287 0.085 0.000 1.194 263 K CB 0.016 32.548 32.500 0.053 0.000 1.094 263 K HN 0.267 nan 8.250 nan 0.000 0.460 264 D N -1.406 119.082 120.400 0.146 0.000 2.153 264 D HA 0.033 4.676 4.640 0.005 0.000 0.388 264 D C 0.218 176.497 176.300 -0.035 0.000 1.014 264 D CA 0.129 54.163 54.000 0.056 0.000 0.906 264 D CB 0.191 41.050 40.800 0.100 0.000 1.552 264 D HN 0.187 nan 8.370 nan 0.000 0.522 265 F N 0.742 120.700 119.950 0.014 0.000 2.682 265 F HA 0.399 4.930 4.527 0.006 0.000 0.308 265 F C 0.480 176.301 175.800 0.036 0.000 1.093 265 F CA 0.292 58.307 58.000 0.025 0.000 1.244 265 F CB 1.332 40.337 39.000 0.009 0.000 1.052 265 F HN -0.330 nan 8.300 nan 0.000 0.573 266 L N -0.082 121.255 121.223 0.190 0.000 2.445 266 L HA 0.449 4.792 4.340 0.005 0.000 0.262 266 L C -2.661 174.282 176.870 0.121 0.000 0.974 266 L CA -2.191 52.749 54.840 0.166 0.000 0.822 266 L CB 2.435 44.603 42.059 0.183 0.000 1.339 266 L HN -0.325 nan 8.230 nan 0.000 0.409 267 P HA 0.030 nan 4.420 nan 0.000 0.268 267 P C 0.347 177.615 177.300 -0.053 0.000 1.205 267 P CA -0.214 62.888 63.100 0.004 0.000 0.771 267 P CB 0.722 32.406 31.700 -0.028 0.000 0.858 268 K N 3.975 124.329 120.400 -0.076 0.000 2.081 268 K HA -0.288 4.035 4.320 0.005 0.000 0.222 268 K C 1.379 177.916 176.600 -0.105 0.000 1.055 268 K CA 2.324 58.568 56.287 -0.072 0.000 0.954 268 K CB -0.399 32.055 32.500 -0.076 0.000 0.732 268 K HN 0.630 nan 8.250 nan 0.000 0.458 269 E N -0.539 119.509 120.200 -0.252 0.000 2.510 269 E HA -0.186 4.167 4.350 0.005 0.000 0.202 269 E C 0.601 177.093 176.600 -0.180 0.000 1.072 269 E CA 1.021 57.250 56.400 -0.285 0.000 0.883 269 E CB -0.174 29.281 29.700 -0.409 0.000 0.818 269 E HN 0.508 nan 8.360 nan 0.000 0.548 270 Y N -0.317 120.052 120.300 0.114 0.000 2.432 270 Y HA 0.338 4.890 4.550 0.004 0.000 0.252 270 Y C 2.011 178.017 175.900 0.178 0.000 1.097 270 Y CA -1.126 57.098 58.100 0.208 0.000 1.250 270 Y CB -0.001 38.627 38.460 0.279 0.000 1.245 270 Y HN -0.094 nan 8.280 nan 0.000 0.522 271 I N 1.014 121.722 120.570 0.231 0.000 2.069 271 I HA -0.422 3.751 4.170 0.005 0.000 0.237 271 I C 2.552 178.760 176.117 0.152 0.000 1.053 271 I CA 2.341 63.738 61.300 0.160 0.000 1.311 271 I CB -0.373 37.685 38.000 0.096 0.000 1.030 271 I HN 0.120 nan 8.210 nan 0.000 0.398 272 K N 1.471 121.944 120.400 0.121 0.000 2.113 272 K HA -0.273 4.050 4.320 0.005 0.000 0.208 272 K C 1.901 178.569 176.600 0.113 0.000 1.047 272 K CA 1.734 58.078 56.287 0.096 0.000 0.928 272 K CB -0.307 32.232 32.500 0.065 0.000 0.716 272 K HN 0.341 nan 8.250 nan 0.000 0.446 273 Q N 2.386 122.282 119.800 0.160 0.000 2.292 273 Q HA -0.028 4.315 4.340 0.005 0.000 0.235 273 Q C -0.832 175.315 176.000 0.245 0.000 0.910 273 Q CA -0.175 55.710 55.803 0.136 0.000 0.952 273 Q CB -0.216 28.593 28.738 0.118 0.000 1.089 273 Q HN 0.257 nan 8.270 nan 0.000 0.431 274 K N -0.306 120.208 120.400 0.191 0.000 2.296 274 K HA -0.168 4.155 4.320 0.005 0.000 0.247 274 K C 0.291 177.025 176.600 0.223 0.000 1.301 274 K CA 0.886 57.284 56.287 0.185 0.000 1.281 274 K CB -0.353 32.216 32.500 0.115 0.000 0.738 274 K HN 0.382 nan 8.250 nan 0.000 0.524 275 G N 2.992 111.921 108.800 0.215 0.000 3.141 275 G HA2 -0.114 3.849 3.960 0.005 0.000 0.218 275 G HA3 -0.114 3.849 3.960 0.005 0.000 0.218 275 G C 0.888 175.773 174.900 -0.026 0.000 1.170 275 G CA -0.028 45.127 45.100 0.091 0.000 0.769 275 G HN 0.877 nan 8.290 nan 0.000 0.546 276 E N 0.257 120.452 120.200 -0.009 0.000 2.284 276 E HA -0.183 4.170 4.350 0.005 0.000 0.200 276 E C 2.322 178.928 176.600 0.010 0.000 1.008 276 E CA 0.573 56.928 56.400 -0.077 0.000 0.829 276 E CB 0.071 29.759 29.700 -0.020 0.000 0.744 276 E HN 0.206 nan 8.360 nan 0.000 0.491 277 R N 0.342 120.894 120.500 0.088 0.000 2.276 277 R HA 0.024 4.367 4.340 0.005 0.000 0.196 277 R C 1.348 177.711 176.300 0.106 0.000 0.961 277 R CA 0.600 56.789 56.100 0.148 0.000 1.024 277 R CB 0.206 30.580 30.300 0.123 0.000 0.940 277 R HN 0.088 nan 8.270 nan 0.000 0.480 278 K N -0.553 119.863 120.400 0.028 0.000 2.242 278 K HA 0.084 4.407 4.320 0.005 0.000 0.200 278 K C 1.896 178.458 176.600 -0.063 0.000 1.050 278 K CA 0.392 56.665 56.287 -0.024 0.000 0.981 278 K CB 0.156 32.599 32.500 -0.094 0.000 0.795 278 K HN -0.046 nan 8.250 nan 0.000 0.477 279 I N 0.653 121.144 120.570 -0.132 0.000 2.113 279 I HA -0.244 3.929 4.170 0.005 0.000 0.238 279 I C 1.808 177.892 176.117 -0.054 0.000 1.070 279 I CA 1.628 62.818 61.300 -0.185 0.000 1.332 279 I CB -0.324 37.444 38.000 -0.387 0.000 1.044 279 I HN 0.061 nan 8.210 nan 0.000 0.402 280 F N -0.353 119.627 119.950 0.050 0.000 2.192 280 F HA -0.335 4.195 4.527 0.005 0.000 0.301 280 F C 2.499 178.436 175.800 0.230 0.000 1.079 280 F CA 1.078 59.168 58.000 0.150 0.000 1.303 280 F CB -0.401 38.728 39.000 0.214 0.000 1.024 280 F HN 0.080 nan 8.300 nan 0.000 0.494 281 M N -0.358 119.411 119.600 0.282 0.000 2.062 281 M HA -0.184 4.299 4.480 0.005 0.000 0.259 281 M C 2.691 179.064 176.300 0.121 0.000 1.076 281 M CA 1.691 57.090 55.300 0.163 0.000 1.122 281 M CB -0.706 31.941 32.600 0.078 0.000 1.312 281 M HN 0.179 nan 8.290 nan 0.000 0.412 282 A N -0.273 122.573 122.820 0.044 0.000 1.881 282 A HA -0.324 3.999 4.320 0.005 0.000 0.219 282 A C 1.881 179.480 177.584 0.024 0.000 1.215 282 A CA 2.471 54.481 52.037 -0.045 0.000 0.648 282 A CB -1.762 17.163 19.000 -0.126 0.000 0.832 282 A HN 0.703 nan 8.150 nan 0.000 0.455 283 H N -0.093 118.960 119.070 -0.028 0.000 2.267 283 H HA -0.306 4.253 4.556 0.005 0.000 0.291 283 H C 2.250 177.664 175.328 0.143 0.000 1.094 283 H CA 2.311 58.364 56.048 0.009 0.000 1.227 283 H CB -0.084 29.647 29.762 -0.053 0.000 1.351 283 H HN 0.544 nan 8.280 nan 0.000 0.483 284 K N 0.548 121.172 120.400 0.374 0.000 2.074 284 K HA -0.167 4.156 4.320 0.005 0.000 0.209 284 K C 1.794 178.429 176.600 0.058 0.000 1.048 284 K CA 2.024 58.407 56.287 0.160 0.000 0.926 284 K CB -0.134 32.374 32.500 0.013 0.000 0.713 284 K HN 0.385 nan 8.250 nan 0.000 0.444 285 N N 0.281 119.007 118.700 0.043 0.000 2.513 285 N HA -0.146 4.597 4.740 0.005 0.000 0.187 285 N C 1.152 176.657 175.510 -0.009 0.000 1.056 285 N CA 1.199 54.248 53.050 -0.003 0.000 0.907 285 N CB -0.458 38.011 38.487 -0.030 0.000 0.954 285 N HN 0.322 nan 8.380 nan 0.000 0.445 286 C N 0.247 119.558 119.300 0.017 0.000 2.500 286 C HA 0.176 4.639 4.460 0.005 0.000 0.273 286 C C 1.853 176.877 174.990 0.057 0.000 1.428 286 C CA 0.254 59.287 59.018 0.024 0.000 1.766 286 C CB -1.476 26.300 27.740 0.059 0.000 1.817 286 C HN 0.618 nan 8.230 nan 0.000 0.543 287 G N 1.666 110.495 108.800 0.048 0.000 2.582 287 G HA2 -0.285 3.678 3.960 0.005 0.000 0.288 287 G HA3 -0.285 3.678 3.960 0.005 0.000 0.288 287 G C 0.150 175.086 174.900 0.061 0.000 1.247 287 G CA 0.484 45.607 45.100 0.039 0.000 0.972 287 G HN 0.481 nan 8.290 nan 0.000 0.557 288 N N 0.928 119.658 118.700 0.050 0.000 2.451 288 N HA 0.177 4.920 4.740 0.005 0.000 0.264 288 N C 0.830 176.376 175.510 0.061 0.000 1.167 288 N CA 0.084 53.169 53.050 0.058 0.000 0.898 288 N CB 0.358 38.870 38.487 0.040 0.000 1.176 288 N HN 0.616 nan 8.380 nan 0.000 0.507 289 M N 1.369 121.012 119.600 0.072 0.000 2.252 289 M HA -0.017 4.466 4.480 0.005 0.000 0.333 289 M C 0.731 177.071 176.300 0.067 0.000 1.111 289 M CA 0.194 55.538 55.300 0.072 0.000 1.140 289 M CB 0.593 33.251 32.600 0.097 0.000 1.538 289 M HN 0.189 nan 8.290 nan 0.000 0.448 290 S N 2.551 118.280 115.700 0.048 0.000 2.632 290 S HA 0.221 4.694 4.470 0.005 0.000 0.271 290 S C 0.580 175.189 174.600 0.016 0.000 1.260 290 S CA -0.562 57.657 58.200 0.033 0.000 1.010 290 S CB 1.247 64.458 63.200 0.019 0.000 0.965 290 S HN 0.805 nan 8.310 nan 0.000 0.534 291 E N 1.794 121.992 120.200 -0.003 0.000 2.065 291 E HA -0.181 4.172 4.350 0.005 0.000 0.201 291 E C 1.669 178.217 176.600 -0.085 0.000 1.016 291 E CA 2.063 58.433 56.400 -0.051 0.000 0.818 291 E CB -0.634 29.033 29.700 -0.055 0.000 0.749 291 E HN 0.712 nan 8.360 nan 0.000 0.453 292 I N 0.846 121.381 120.570 -0.057 0.000 2.163 292 I HA -0.269 3.904 4.170 0.005 0.000 0.243 292 I C 2.190 178.274 176.117 -0.055 0.000 1.085 292 I CA 1.350 62.613 61.300 -0.061 0.000 1.347 292 I CB -0.270 37.711 38.000 -0.032 0.000 1.044 292 I HN 0.117 nan 8.210 nan 0.000 0.408 293 E N 0.633 120.821 120.200 -0.021 0.000 2.208 293 E HA -0.094 4.259 4.350 0.005 0.000 0.193 293 E C 2.232 178.833 176.600 0.002 0.000 0.988 293 E CA 1.045 57.442 56.400 -0.005 0.000 0.828 293 E CB -0.084 29.629 29.700 0.021 0.000 0.763 293 E HN 0.476 nan 8.360 nan 0.000 0.478 294 A N 1.667 124.500 122.820 0.021 0.000 1.902 294 A HA -0.200 4.123 4.320 0.005 0.000 0.217 294 A C 2.091 179.622 177.584 -0.088 0.000 1.181 294 A CA 1.444 53.542 52.037 0.102 0.000 0.623 294 A CB -0.265 18.808 19.000 0.123 0.000 0.818 294 A HN 0.097 nan 8.150 nan 0.000 0.443 295 K N -0.458 119.826 120.400 -0.193 0.000 2.026 295 K HA -0.079 4.244 4.320 0.005 0.000 0.208 295 K C 1.928 178.461 176.600 -0.111 0.000 1.048 295 K CA 1.474 57.584 56.287 -0.294 0.000 0.929 295 K CB -0.398 31.897 32.500 -0.342 0.000 0.713 295 K HN 0.308 nan 8.250 nan 0.000 0.439 296 V N 1.627 121.489 119.914 -0.087 0.000 2.261 296 V HA -0.245 3.878 4.120 0.005 0.000 0.246 296 V C 2.241 178.289 176.094 -0.077 0.000 1.047 296 V CA 1.636 63.904 62.300 -0.053 0.000 1.015 296 V CB -0.449 31.349 31.823 -0.040 0.000 0.642 296 V HN 0.276 nan 8.190 nan 0.000 0.446 297 R N -1.060 119.351 120.500 -0.147 0.000 2.152 297 R HA -0.156 4.187 4.340 0.005 0.000 0.232 297 R C 2.107 178.159 176.300 -0.414 0.000 1.117 297 R CA 1.520 57.472 56.100 -0.248 0.000 0.981 297 R CB -0.862 29.297 30.300 -0.234 0.000 0.870 297 R HN 0.720 nan 8.270 nan 0.000 0.451 298 Y N 0.673 120.632 120.300 -0.569 0.000 2.163 298 Y HA -0.189 4.363 4.550 0.003 0.000 0.288 298 Y C 2.212 178.098 175.900 -0.023 0.000 1.136 298 Y CA 1.116 59.002 58.100 -0.357 0.000 1.147 298 Y CB 0.102 38.496 38.460 -0.109 0.000 0.987 298 Y HN -0.253 nan 8.280 nan 0.000 0.509 299 V N 0.530 120.614 119.914 0.282 0.000 2.809 299 V HA -0.222 3.901 4.120 0.005 0.000 0.256 299 V C 2.064 178.176 176.094 0.032 0.000 1.080 299 V CA 1.898 64.306 62.300 0.181 0.000 1.102 299 V CB -0.392 31.489 31.823 0.096 0.000 0.705 299 V HN 0.290 nan 8.190 nan 0.000 0.475 300 K N -0.495 119.897 120.400 -0.013 0.000 2.243 300 K HA -0.041 4.282 4.320 0.005 0.000 0.201 300 K C 1.957 178.525 176.600 -0.054 0.000 1.051 300 K CA 0.659 56.915 56.287 -0.052 0.000 0.970 300 K CB 0.041 32.507 32.500 -0.057 0.000 0.755 300 K HN 0.337 nan 8.250 nan 0.000 0.465 301 L N 0.459 121.653 121.223 -0.049 0.000 2.068 301 L HA 0.063 4.406 4.340 0.005 0.000 0.204 301 L C 2.057 178.989 176.870 0.104 0.000 1.076 301 L CA 1.736 56.543 54.840 -0.055 0.000 0.753 301 L CB -0.591 41.315 42.059 -0.255 0.000 0.910 301 L HN 0.102 nan 8.230 nan 0.000 0.439 302 A N -0.163 122.809 122.820 0.253 0.000 1.940 302 A HA -0.240 4.083 4.320 0.005 0.000 0.219 302 A C 2.410 179.959 177.584 -0.058 0.000 1.176 302 A CA 1.975 54.177 52.037 0.276 0.000 0.631 302 A CB -0.581 18.551 19.000 0.219 0.000 0.814 302 A HN 0.530 nan 8.150 nan 0.000 0.446 303 R N 0.005 120.311 120.500 -0.324 0.000 2.115 303 R HA -0.082 4.261 4.340 0.005 0.000 0.226 303 R C 2.644 178.867 176.300 -0.127 0.000 1.100 303 R CA 1.328 57.112 56.100 -0.527 0.000 0.980 303 R CB -0.405 29.662 30.300 -0.388 0.000 0.875 303 R HN 0.750 nan 8.270 nan 0.000 0.445 304 S N 1.669 117.350 115.700 -0.031 0.000 2.359 304 S HA -0.157 4.316 4.470 0.005 0.000 0.223 304 S C 1.121 175.776 174.600 0.092 0.000 1.039 304 S CA 0.633 58.848 58.200 0.025 0.000 1.042 304 S CB -0.792 62.416 63.200 0.014 0.000 0.915 304 S HN 0.172 nan 8.310 nan 0.000 0.439 305 L N 2.161 123.480 121.223 0.161 0.000 2.628 305 L HA 0.007 4.350 4.340 0.005 0.000 0.292 305 L C 1.551 178.575 176.870 0.257 0.000 1.250 305 L CA 0.248 55.229 54.840 0.235 0.000 0.892 305 L CB 0.122 42.398 42.059 0.361 0.000 1.138 305 L HN 0.358 nan 8.230 nan 0.000 0.502 306 K N 1.004 121.527 120.400 0.205 0.000 2.551 306 K HA -0.038 4.285 4.320 0.005 0.000 0.192 306 K C 1.181 177.919 176.600 0.229 0.000 1.027 306 K CA 0.825 57.219 56.287 0.178 0.000 1.059 306 K CB 0.081 32.654 32.500 0.121 0.000 0.831 306 K HN 0.850 nan 8.250 nan 0.000 0.508 307 T N -2.633 112.125 114.554 0.340 0.000 3.085 307 T HA 0.060 4.413 4.350 0.005 0.000 0.264 307 T C 0.087 174.980 174.700 0.322 0.000 1.019 307 T CA -0.622 61.742 62.100 0.440 0.000 0.910 307 T CB -0.286 68.879 68.868 0.494 0.000 1.059 307 T HN 0.078 nan 8.240 nan 0.000 0.542 308 Y N 2.568 122.888 120.300 0.034 0.000 2.397 308 Y HA 0.429 4.976 4.550 -0.005 0.000 0.335 308 Y C 1.289 177.053 175.900 -0.227 0.000 1.213 308 Y CA 0.154 58.023 58.100 -0.384 0.000 1.391 308 Y CB 0.186 38.568 38.460 -0.129 0.000 1.293 308 Y HN 0.419 nan 8.280 nan 0.000 0.557 309 G N 3.523 111.565 108.800 -1.262 0.000 2.395 309 G HA2 -0.165 3.798 3.960 0.005 0.000 0.300 309 G HA3 -0.165 3.798 3.960 0.005 0.000 0.300 309 G C -1.024 173.631 174.900 -0.409 0.000 0.998 309 G CA 0.480 45.069 45.100 -0.853 0.000 1.046 309 G HN 0.695 nan 8.290 nan 0.000 0.513 310 V N -0.268 119.453 119.914 -0.321 0.000 2.680 310 V HA 0.660 4.783 4.120 0.005 0.000 0.309 310 V C 0.371 176.243 176.094 -0.369 0.000 1.052 310 V CA -0.622 61.473 62.300 -0.341 0.000 0.908 310 V CB 2.272 33.843 31.823 -0.420 0.000 1.001 310 V HN 0.388 nan 8.190 nan 0.000 0.431 311 S N 4.292 119.761 115.700 -0.384 0.000 2.410 311 S HA 0.663 5.136 4.470 0.005 0.000 0.304 311 S C -0.692 173.590 174.600 -0.529 0.000 1.095 311 S CA -0.253 57.758 58.200 -0.317 0.000 1.089 311 S CB 0.030 63.176 63.200 -0.090 0.000 0.968 311 S HN 0.440 nan 8.310 nan 0.000 0.480 312 F N 2.272 121.988 119.950 -0.391 0.000 2.425 312 F HA 0.666 5.196 4.527 0.005 0.000 0.331 312 F C -0.180 175.131 175.800 -0.815 0.000 1.085 312 F CA -0.877 56.905 58.000 -0.364 0.000 1.028 312 F CB 1.036 39.949 39.000 -0.145 0.000 1.177 312 F HN 0.408 nan 8.300 nan 0.000 0.487 313 F N 2.287 122.365 119.950 0.214 0.000 2.578 313 F HA 0.485 5.014 4.527 0.004 0.000 0.311 313 F C -0.830 175.049 175.800 0.131 0.000 1.094 313 F CA -0.976 57.084 58.000 0.099 0.000 0.923 313 F CB 1.565 40.562 39.000 -0.006 0.000 1.230 313 F HN 0.127 nan 8.300 nan 0.000 0.450 314 L N 4.669 126.025 121.223 0.221 0.000 2.276 314 L HA 0.776 5.119 4.340 0.005 0.000 0.286 314 L C -0.421 176.547 176.870 0.163 0.000 1.061 314 L CA -0.319 54.617 54.840 0.160 0.000 0.807 314 L CB 0.766 42.878 42.059 0.089 0.000 1.177 314 L HN 0.523 nan 8.230 nan 0.000 0.429 315 V N 1.703 121.717 119.914 0.167 0.000 3.156 315 V HA 0.680 4.803 4.120 0.005 0.000 0.311 315 V C -0.891 175.277 176.094 0.123 0.000 1.208 315 V CA -1.082 61.303 62.300 0.142 0.000 1.063 315 V CB 2.168 34.092 31.823 0.167 0.000 1.098 315 V HN 0.655 nan 8.190 nan 0.000 0.452 316 K N 1.394 121.852 120.400 0.098 0.000 2.572 316 K HA 0.483 4.806 4.320 0.005 0.000 0.244 316 K C -0.784 175.864 176.600 0.079 0.000 0.965 316 K CA -0.308 56.030 56.287 0.085 0.000 0.943 316 K CB 1.751 34.288 32.500 0.062 0.000 1.154 316 K HN 0.808 nan 8.250 nan 0.000 0.447 317 E N 1.958 122.224 120.200 0.109 0.000 2.345 317 E HA 0.192 4.545 4.350 0.005 0.000 0.259 317 E C -0.452 176.203 176.600 0.091 0.000 1.117 317 E CA -0.367 56.099 56.400 0.112 0.000 0.913 317 E CB 1.386 31.204 29.700 0.197 0.000 1.057 317 E HN 0.233 nan 8.360 nan 0.000 0.432 318 K N 1.149 121.600 120.400 0.085 0.000 2.295 318 K HA 0.496 4.819 4.320 0.005 0.000 0.239 318 K C -1.035 175.615 176.600 0.083 0.000 0.991 318 K CA -0.593 55.736 56.287 0.071 0.000 0.845 318 K CB 0.968 33.499 32.500 0.053 0.000 1.197 318 K HN 0.338 nan 8.250 nan 0.000 0.441 319 M N 1.815 121.456 119.600 0.068 0.000 2.569 319 M HA 0.224 4.707 4.480 0.005 0.000 0.279 319 M C -1.106 175.225 176.300 0.052 0.000 1.253 319 M CA -1.057 54.284 55.300 0.068 0.000 0.867 319 M CB 1.360 34.001 32.600 0.069 0.000 1.727 319 M HN 0.460 nan 8.290 nan 0.000 0.467 320 K N 1.542 121.971 120.400 0.049 0.000 2.245 320 K HA 0.476 4.799 4.320 0.005 0.000 0.281 320 K C 0.192 176.814 176.600 0.035 0.000 1.079 320 K CA 1.461 57.772 56.287 0.039 0.000 1.000 320 K CB -0.741 31.781 32.500 0.037 0.000 1.038 320 K HN 0.838 nan 8.250 nan 0.000 0.430 326 V N 2.944 122.896 119.914 0.062 0.000 2.557 326 V HA 0.052 4.175 4.120 0.005 0.000 0.301 326 V C -1.665 174.476 176.094 0.079 0.000 1.026 326 V CA -0.321 62.018 62.300 0.065 0.000 1.137 326 V CB 0.956 32.820 31.823 0.069 0.000 0.917 326 V HN 0.180 nan 8.190 nan 0.000 0.484 327 P HA 0.312 nan 4.420 nan 0.000 0.267 327 P C -0.629 176.728 177.300 0.096 0.000 1.205 327 P CA -0.103 63.044 63.100 0.077 0.000 0.765 327 P CB 0.573 32.306 31.700 0.055 0.000 0.828 328 R N 2.821 123.398 120.500 0.128 0.000 2.836 328 R HA 0.620 4.963 4.340 0.005 0.000 0.269 328 R C -1.372 175.039 176.300 0.185 0.000 1.010 328 R CA -0.876 55.318 56.100 0.158 0.000 0.930 328 R CB 1.060 31.487 30.300 0.212 0.000 1.218 328 R HN 0.323 nan 8.270 nan 0.000 0.473 329 L N 3.123 124.464 121.223 0.197 0.000 2.272 329 L HA 0.498 4.841 4.340 0.005 0.000 0.289 329 L C -0.779 176.344 176.870 0.422 0.000 1.032 329 L CA -0.906 54.090 54.840 0.261 0.000 0.810 329 L CB 1.452 43.572 42.059 0.103 0.000 1.205 329 L HN 0.416 nan 8.230 nan 0.000 0.422 330 L N 3.469 124.980 121.223 0.479 0.000 2.287 330 L HA 0.706 5.049 4.340 0.005 0.000 0.287 330 L C 0.196 177.283 176.870 0.362 0.000 1.022 330 L CA 0.113 55.221 54.840 0.448 0.000 0.814 330 L CB 1.356 43.665 42.059 0.417 0.000 1.217 330 L HN 0.507 nan 8.230 nan 0.000 0.420 331 G N 5.978 114.858 108.800 0.134 0.000 2.388 331 G HA2 0.663 4.626 3.960 0.005 0.000 0.330 331 G HA3 0.663 4.626 3.960 0.005 0.000 0.330 331 G C -1.120 173.707 174.900 -0.121 0.000 1.142 331 G CA -0.426 44.427 45.100 -0.411 0.000 0.908 331 G HN 0.429 nan 8.290 nan 0.000 0.473 332 I N 1.622 122.106 120.570 -0.144 0.000 2.499 332 I HA 0.479 4.652 4.170 0.005 0.000 0.288 332 I C 0.205 176.332 176.117 0.018 0.000 1.048 332 I CA -0.625 60.693 61.300 0.030 0.000 1.062 332 I CB 1.406 39.489 38.000 0.138 0.000 1.238 332 I HN 0.671 nan 8.210 nan 0.000 0.426 333 T N 1.251 115.797 114.554 -0.013 0.000 2.865 333 T HA 0.476 4.829 4.350 0.005 0.000 0.294 333 T C 0.695 175.164 174.700 -0.384 0.000 1.119 333 T CA -0.831 61.158 62.100 -0.183 0.000 1.007 333 T CB 2.261 71.024 68.868 -0.175 0.000 1.225 333 T HN 0.514 nan 8.240 nan 0.000 0.515 334 K N 0.098 120.022 120.400 -0.793 0.000 2.360 334 K HA -0.068 4.255 4.320 0.005 0.000 0.201 334 K C 1.075 177.511 176.600 -0.273 0.000 1.046 334 K CA 1.508 57.319 56.287 -0.793 0.000 0.940 334 K CB -0.038 32.032 32.500 -0.717 0.000 0.748 334 K HN 0.659 nan 8.250 nan 0.000 0.465 335 E N -0.936 119.159 120.200 -0.174 0.000 2.562 335 E HA 0.076 4.429 4.350 0.005 0.000 0.214 335 E C -0.188 176.417 176.600 0.007 0.000 0.979 335 E CA -0.214 56.151 56.400 -0.060 0.000 1.002 335 E CB 0.922 30.590 29.700 -0.054 0.000 1.048 335 E HN 0.372 nan 8.360 nan 0.000 0.488 336 C N -2.086 117.225 119.300 0.019 0.000 3.312 336 C HA 0.722 5.185 4.460 0.005 0.000 0.332 336 C C -1.323 173.749 174.990 0.136 0.000 1.340 336 C CA -0.896 58.179 59.018 0.095 0.000 1.265 336 C CB 0.778 28.555 27.740 0.062 0.000 1.563 336 C HN -0.070 nan 8.230 nan 0.000 0.471 337 V N 2.908 122.976 119.914 0.256 0.000 2.604 337 V HA 0.797 4.920 4.120 0.005 0.000 0.305 337 V C 0.038 176.338 176.094 0.343 0.000 1.043 337 V CA -0.242 62.254 62.300 0.327 0.000 0.888 337 V CB 1.593 33.711 31.823 0.492 0.000 0.995 337 V HN 1.118 nan 8.190 nan 0.000 0.429 338 M N 3.126 122.871 119.600 0.241 0.000 2.501 338 M HA 0.736 5.219 4.480 0.005 0.000 0.293 338 M C -1.022 175.391 176.300 0.187 0.000 1.192 338 M CA -0.821 54.565 55.300 0.143 0.000 0.886 338 M CB 2.646 35.297 32.600 0.086 0.000 1.710 338 M HN 0.343 nan 8.290 nan 0.000 0.457 339 R N 1.733 122.274 120.500 0.067 0.000 2.229 339 R HA 0.707 5.050 4.340 0.005 0.000 0.332 339 R C -1.349 175.029 176.300 0.131 0.000 0.989 339 R CA -0.714 55.460 56.100 0.123 0.000 0.842 339 R CB 1.889 32.193 30.300 0.007 0.000 1.119 339 R HN 0.593 nan 8.270 nan 0.000 0.456 340 V N 2.480 122.522 119.914 0.213 0.000 2.555 340 V HA 0.087 4.210 4.120 0.005 0.000 0.302 340 V C -0.137 176.027 176.094 0.116 0.000 1.038 340 V CA -0.879 61.523 62.300 0.170 0.000 0.887 340 V CB 2.066 34.031 31.823 0.236 0.000 0.991 340 V HN 0.677 nan 8.190 nan 0.000 0.434 341 D N 2.613 123.060 120.400 0.079 0.000 2.450 341 D HA -0.017 4.626 4.640 0.005 0.000 0.247 341 D C 1.219 177.547 176.300 0.046 0.000 1.162 341 D CA 0.318 54.357 54.000 0.065 0.000 0.879 341 D CB 0.794 41.626 40.800 0.054 0.000 1.163 341 D HN 0.692 nan 8.370 nan 0.000 0.472 342 E N 3.644 123.873 120.200 0.049 0.000 2.333 342 E HA -0.199 4.154 4.350 0.005 0.000 0.198 342 E C 0.994 177.608 176.600 0.023 0.000 1.007 342 E CA 0.914 57.328 56.400 0.024 0.000 0.845 342 E CB 0.295 30.016 29.700 0.034 0.000 0.766 342 E HN 0.490 nan 8.360 nan 0.000 0.507 343 K N -0.567 119.861 120.400 0.047 0.000 2.312 343 K HA -0.006 4.317 4.320 0.005 0.000 0.206 343 K C 2.189 178.850 176.600 0.103 0.000 1.121 343 K CA 1.041 57.372 56.287 0.074 0.000 0.923 343 K CB 0.106 32.642 32.500 0.060 0.000 1.162 343 K HN 0.098 nan 8.250 nan 0.000 0.478 344 T N -1.031 113.567 114.554 0.073 0.000 2.942 344 T HA 0.039 4.392 4.350 0.005 0.000 0.265 344 T C 0.412 175.156 174.700 0.073 0.000 1.062 344 T CA 0.727 62.870 62.100 0.073 0.000 1.139 344 T CB -0.044 68.854 68.868 0.050 0.000 0.883 344 T HN 0.145 nan 8.240 nan 0.000 0.468 345 K N 1.553 121.986 120.400 0.055 0.000 3.218 345 K HA -0.127 4.196 4.320 0.005 0.000 0.276 345 K C -0.317 176.317 176.600 0.057 0.000 1.173 345 K CA 1.067 57.377 56.287 0.038 0.000 0.812 345 K CB -1.944 30.581 32.500 0.041 0.000 1.275 345 K HN 0.954 nan 8.250 nan 0.000 0.504 346 E N -1.052 119.182 120.200 0.057 0.000 2.179 346 E HA 0.484 4.837 4.350 0.005 0.000 0.275 346 E C -0.239 176.397 176.600 0.060 0.000 0.945 346 E CA -1.225 55.208 56.400 0.056 0.000 0.792 346 E CB 1.595 31.319 29.700 0.040 0.000 1.125 346 E HN -0.044 nan 8.360 nan 0.000 0.397 347 V N 4.788 124.739 119.914 0.062 0.000 2.479 347 V HA -0.008 4.115 4.120 0.005 0.000 0.281 347 V C 0.967 177.062 176.094 0.002 0.000 1.031 347 V CA 0.258 62.589 62.300 0.052 0.000 1.038 347 V CB -0.024 31.828 31.823 0.048 0.000 0.981 347 V HN 0.769 nan 8.190 nan 0.000 0.478 348 I N 2.179 122.741 120.570 -0.014 0.000 3.265 348 I HA 0.185 4.358 4.170 0.005 0.000 0.282 348 I C 0.944 176.973 176.117 -0.145 0.000 1.207 348 I CA 0.653 61.922 61.300 -0.051 0.000 1.449 348 I CB 0.213 38.203 38.000 -0.016 0.000 1.121 348 I HN 0.623 nan 8.210 nan 0.000 0.442 349 Q N 0.786 120.450 119.800 -0.227 0.000 2.527 349 Q HA 0.409 4.752 4.340 0.005 0.000 0.280 349 Q C -1.469 174.209 176.000 -0.537 0.000 0.977 349 Q CA -0.436 55.087 55.803 -0.467 0.000 0.837 349 Q CB 3.267 31.579 28.738 -0.710 0.000 1.454 349 Q HN 0.142 nan 8.270 nan 0.000 0.387 350 E N 1.315 121.128 120.200 -0.646 0.000 2.340 350 E HA 0.495 4.848 4.350 0.005 0.000 0.273 350 E C -1.264 175.022 176.600 -0.523 0.000 0.891 350 E CA -0.650 55.486 56.400 -0.440 0.000 0.757 350 E CB 2.326 31.912 29.700 -0.192 0.000 1.231 350 E HN 0.347 nan 8.360 nan 0.000 0.439 351 W N 0.573 121.797 121.300 -0.126 0.000 2.936 351 W HA 0.326 4.988 4.660 0.003 0.000 0.338 351 W C -0.418 176.097 176.519 -0.007 0.000 1.121 351 W CA -0.705 56.535 57.345 -0.175 0.000 1.209 351 W CB 2.213 31.441 29.460 -0.386 0.000 1.420 351 W HN 0.344 nan 8.180 nan 0.000 0.516 352 S N 2.378 118.236 115.700 0.264 0.000 2.537 352 S HA 0.191 4.664 4.470 0.005 0.000 0.275 352 S C 1.315 176.074 174.600 0.265 0.000 1.272 352 S CA -0.633 57.686 58.200 0.200 0.000 1.050 352 S CB 1.470 64.754 63.200 0.141 0.000 0.961 352 S HN 0.402 nan 8.310 nan 0.000 0.496 353 L N 2.739 124.078 121.223 0.192 0.000 1.989 353 L HA -0.143 4.200 4.340 0.005 0.000 0.211 353 L C 2.787 179.755 176.870 0.164 0.000 1.071 353 L CA 1.887 56.832 54.840 0.175 0.000 0.749 353 L CB -0.918 41.203 42.059 0.102 0.000 0.890 353 L HN 0.945 nan 8.230 nan 0.000 0.431 354 T N -3.091 111.541 114.554 0.130 0.000 3.093 354 T HA -0.137 4.216 4.350 0.005 0.000 0.270 354 T C 1.194 175.977 174.700 0.139 0.000 1.170 354 T CA 1.148 63.316 62.100 0.114 0.000 1.072 354 T CB -0.450 68.469 68.868 0.085 0.000 0.863 354 T HN 0.341 nan 8.240 nan 0.000 0.562 355 N N 0.033 118.854 118.700 0.202 0.000 2.220 355 N HA 0.308 5.051 4.740 0.005 0.000 0.195 355 N C 0.193 175.874 175.510 0.285 0.000 1.123 355 N CA -0.150 53.048 53.050 0.247 0.000 0.874 355 N CB 0.527 39.194 38.487 0.299 0.000 0.995 355 N HN 0.477 nan 8.380 nan 0.000 0.498 356 I N 1.890 122.586 120.570 0.210 0.000 2.533 356 I HA -0.066 4.107 4.170 0.005 0.000 0.284 356 I C 1.641 177.776 176.117 0.030 0.000 1.109 356 I CA 0.238 61.541 61.300 0.005 0.000 1.412 356 I CB 1.183 39.160 38.000 -0.037 0.000 1.396 356 I HN 0.031 nan 8.210 nan 0.000 0.543 357 K N 7.957 128.336 120.400 -0.034 0.000 2.063 357 K HA 0.114 4.437 4.320 0.005 0.000 0.204 357 K C 0.466 177.042 176.600 -0.040 0.000 1.039 357 K CA 0.500 56.780 56.287 -0.012 0.000 0.957 357 K CB 0.437 32.926 32.500 -0.018 0.000 0.764 357 K HN 0.743 nan 8.250 nan 0.000 0.447 358 R N -1.656 118.782 120.500 -0.104 0.000 2.747 358 R HA 0.369 4.712 4.340 0.005 0.000 0.272 358 R C -1.849 174.359 176.300 -0.153 0.000 1.032 358 R CA -1.075 54.903 56.100 -0.203 0.000 0.896 358 R CB 0.596 30.704 30.300 -0.320 0.000 1.253 358 R HN 0.249 nan 8.270 nan 0.000 0.461 359 W N -0.559 120.549 121.300 -0.319 0.000 3.018 359 W HA 0.876 5.540 4.660 0.008 0.000 0.352 359 W C -1.970 174.324 176.519 -0.375 0.000 1.230 359 W CA -0.743 56.343 57.345 -0.431 0.000 1.162 359 W CB 1.124 30.382 29.460 -0.336 0.000 1.483 359 W HN 0.913 nan 8.180 nan 0.000 0.584 360 A N 0.821 123.488 122.820 -0.255 0.000 2.612 360 A HA 0.948 5.272 4.320 0.005 0.000 0.293 360 A C -1.582 175.965 177.584 -0.062 0.000 1.075 360 A CA -0.440 51.471 52.037 -0.210 0.000 0.680 360 A CB 0.973 19.798 19.000 -0.292 0.000 1.279 360 A HN 1.963 nan 8.150 nan 0.000 0.411 361 A N 0.078 122.919 122.820 0.035 0.000 2.527 361 A HA 1.021 5.344 4.320 0.005 0.000 0.293 361 A C -0.277 177.326 177.584 0.032 0.000 1.117 361 A CA 0.073 52.180 52.037 0.117 0.000 0.723 361 A CB 1.419 20.538 19.000 0.198 0.000 1.313 361 A HN 2.602 nan 8.150 nan 0.000 0.411 362 S N -0.239 115.484 115.700 0.039 0.000 2.567 362 S HA 0.673 5.146 4.470 0.005 0.000 0.270 362 S C -2.587 172.025 174.600 0.020 0.000 1.152 362 S CA -0.517 57.689 58.200 0.011 0.000 0.835 362 S CB 1.580 64.777 63.200 -0.006 0.000 1.115 362 S HN 0.466 nan 8.310 nan 0.000 0.459 363 P HA -0.060 nan 4.420 nan 0.000 0.224 363 P C 0.427 177.736 177.300 0.015 0.000 1.142 363 P CA 1.189 64.296 63.100 0.011 0.000 0.778 363 P CB 0.058 31.762 31.700 0.005 0.000 0.764 364 K N -0.838 119.572 120.400 0.017 0.000 2.477 364 K HA 0.179 4.502 4.320 0.005 0.000 0.208 364 K C 0.606 177.222 176.600 0.027 0.000 1.117 364 K CA 0.190 56.489 56.287 0.020 0.000 1.039 364 K CB 1.155 33.663 32.500 0.013 0.000 0.937 364 K HN 0.226 nan 8.250 nan 0.000 0.570 365 S N -0.556 115.165 115.700 0.036 0.000 2.671 365 S HA 0.682 5.155 4.470 0.005 0.000 0.277 365 S C -1.368 173.300 174.600 0.114 0.000 1.165 365 S CA -0.858 57.371 58.200 0.047 0.000 0.822 365 S CB 1.887 65.089 63.200 0.003 0.000 1.150 365 S HN 0.074 nan 8.310 nan 0.000 0.479 366 F N 0.376 120.275 119.950 -0.084 0.000 2.604 366 F HA 0.691 5.221 4.527 0.005 0.000 0.316 366 F C -1.426 174.299 175.800 -0.125 0.000 1.136 366 F CA 0.069 58.015 58.000 -0.091 0.000 0.989 366 F CB 1.996 40.935 39.000 -0.101 0.000 1.258 366 F HN 0.817 nan 8.300 nan 0.000 0.451 367 T N 6.560 120.561 114.554 -0.922 0.000 2.916 367 T HA 0.606 4.959 4.350 0.005 0.000 0.298 367 T C -1.149 173.025 174.700 -0.877 0.000 1.031 367 T CA -0.584 61.073 62.100 -0.738 0.000 0.993 367 T CB 1.864 70.465 68.868 -0.444 0.000 1.045 367 T HN 0.583 nan 8.240 nan 0.000 0.454 368 L N 2.120 122.975 121.223 -0.613 0.000 2.334 368 L HA 0.659 5.002 4.340 0.005 0.000 0.273 368 L C -0.779 175.791 176.870 -0.499 0.000 1.013 368 L CA -0.792 53.701 54.840 -0.578 0.000 0.816 368 L CB 1.754 43.460 42.059 -0.588 0.000 1.278 368 L HN 0.576 nan 8.230 nan 0.000 0.431 369 D N 1.335 121.410 120.400 -0.541 0.000 2.505 369 D HA 0.268 4.911 4.640 0.005 0.000 0.250 369 D C -0.394 175.743 176.300 -0.272 0.000 1.164 369 D CA -0.268 53.575 54.000 -0.260 0.000 0.870 369 D CB 0.923 41.547 40.800 -0.293 0.000 1.160 369 D HN 0.177 nan 8.370 nan 0.000 0.549 370 F N 1.701 121.657 119.950 0.011 0.000 2.645 370 F HA 0.287 4.816 4.527 0.003 0.000 0.300 370 F C 2.072 177.915 175.800 0.072 0.000 1.115 370 F CA 0.004 58.005 58.000 0.001 0.000 1.355 370 F CB 0.403 39.364 39.000 -0.065 0.000 1.026 370 F HN 0.640 nan 8.300 nan 0.000 0.536 371 G N 0.549 109.482 108.800 0.222 0.000 2.200 371 G HA2 -0.349 3.614 3.960 0.005 0.000 0.267 371 G HA3 -0.349 3.614 3.960 0.005 0.000 0.267 371 G C 0.047 175.065 174.900 0.197 0.000 0.993 371 G CA 0.562 45.770 45.100 0.181 0.000 0.701 371 G HN 0.384 nan 8.290 nan 0.000 0.524 372 D N -0.824 119.718 120.400 0.238 0.000 2.339 372 D HA 0.324 4.967 4.640 0.005 0.000 0.241 372 D C 1.164 177.583 176.300 0.199 0.000 1.183 372 D CA -0.859 53.273 54.000 0.219 0.000 0.859 372 D CB 0.257 41.196 40.800 0.232 0.000 1.067 372 D HN 0.137 nan 8.370 nan 0.000 0.484 373 Y N 4.142 124.477 120.300 0.058 0.000 2.128 373 Y HA -0.262 4.291 4.550 0.005 0.000 0.284 373 Y C 1.805 177.713 175.900 0.015 0.000 1.154 373 Y CA 1.977 60.091 58.100 0.023 0.000 1.149 373 Y CB 0.065 38.538 38.460 0.022 0.000 0.976 373 Y HN 0.534 nan 8.280 nan 0.000 0.505 374 Q N -0.562 119.470 119.800 0.386 0.000 2.020 374 Q HA -0.161 4.182 4.340 0.005 0.000 0.198 374 Q C 1.815 177.910 176.000 0.160 0.000 0.974 374 Q CA 1.546 57.507 55.803 0.263 0.000 0.829 374 Q CB -0.244 28.585 28.738 0.151 0.000 0.894 374 Q HN 0.410 nan 8.270 nan 0.000 0.433 375 D N -0.181 120.311 120.400 0.154 0.000 2.117 375 D HA 0.002 4.645 4.640 0.005 0.000 0.198 375 D C 1.124 177.496 176.300 0.120 0.000 0.982 375 D CA 1.413 55.507 54.000 0.155 0.000 0.828 375 D CB -0.301 40.629 40.800 0.218 0.000 0.967 375 D HN 0.406 nan 8.370 nan 0.000 0.464 376 G N -0.875 107.968 108.800 0.072 0.000 2.484 376 G HA2 -0.223 3.740 3.960 0.005 0.000 0.225 376 G HA3 -0.223 3.740 3.960 0.005 0.000 0.225 376 G C -0.866 174.068 174.900 0.057 0.000 1.250 376 G CA -0.276 44.769 45.100 -0.092 0.000 0.926 376 G HN 0.103 nan 8.290 nan 0.000 0.581 377 Y N -0.569 119.782 120.300 0.085 0.000 2.488 377 Y HA 0.666 5.219 4.550 0.005 0.000 0.325 377 Y C 0.225 176.221 175.900 0.160 0.000 1.204 377 Y CA -1.240 56.906 58.100 0.077 0.000 1.229 377 Y CB 0.977 39.418 38.460 -0.033 0.000 1.274 377 Y HN 0.668 nan 8.280 nan 0.000 0.493 378 Y N 1.315 121.724 120.300 0.182 0.000 2.353 378 Y HA 0.539 5.092 4.550 0.005 0.000 0.340 378 Y C -0.411 175.525 175.900 0.059 0.000 0.972 378 Y CA -0.853 57.334 58.100 0.145 0.000 1.157 378 Y CB 0.951 39.463 38.460 0.087 0.000 1.157 378 Y HN 0.521 nan 8.280 nan 0.000 0.495 379 S N 6.229 121.741 115.700 -0.312 0.000 2.521 379 S HA 0.893 5.366 4.470 0.005 0.000 0.295 379 S C -1.284 173.122 174.600 -0.323 0.000 1.098 379 S CA -0.186 57.837 58.200 -0.295 0.000 0.999 379 S CB 0.604 63.746 63.200 -0.095 0.000 1.034 379 S HN 1.005 nan 8.310 nan 0.000 0.483 380 V N 2.244 122.026 119.914 -0.220 0.000 3.206 380 V HA 0.708 4.831 4.120 0.005 0.000 0.305 380 V C -1.086 175.005 176.094 -0.005 0.000 1.257 380 V CA -1.088 61.150 62.300 -0.104 0.000 1.057 380 V CB 1.470 33.237 31.823 -0.093 0.000 1.075 380 V HN 0.855 nan 8.190 nan 0.000 0.443 381 Q N 0.672 120.485 119.800 0.021 0.000 2.243 381 Q HA 0.746 5.089 4.340 0.005 0.000 0.252 381 Q C -0.533 175.500 176.000 0.054 0.000 0.909 381 Q CA 0.414 56.238 55.803 0.036 0.000 0.922 381 Q CB 1.508 30.267 28.738 0.035 0.000 1.215 381 Q HN 1.274 nan 8.270 nan 0.000 0.427 382 T N 0.731 115.315 114.554 0.051 0.000 2.843 382 T HA 0.217 4.570 4.350 0.005 0.000 0.337 382 T C -0.119 174.603 174.700 0.036 0.000 1.754 382 T CA 0.096 62.227 62.100 0.051 0.000 1.052 382 T CB 0.777 69.674 68.868 0.048 0.000 1.588 382 T HN 0.706 nan 8.240 nan 0.000 0.493 383 T N -0.519 114.055 114.554 0.034 0.000 3.069 383 T HA 0.344 4.697 4.350 0.005 0.000 0.252 383 T C 0.741 175.450 174.700 0.013 0.000 1.053 383 T CA 0.156 62.271 62.100 0.025 0.000 0.964 383 T CB 0.016 68.900 68.868 0.028 0.000 1.005 383 T HN 0.655 nan 8.240 nan 0.000 0.532 384 E N 0.902 121.101 120.200 -0.001 0.000 2.481 384 E HA 0.262 4.615 4.350 0.005 0.000 0.198 384 E C 2.135 178.631 176.600 -0.172 0.000 1.027 384 E CA -0.035 56.337 56.400 -0.046 0.000 0.900 384 E CB 0.028 29.752 29.700 0.040 0.000 0.993 384 E HN 0.557 nan 8.360 nan 0.000 0.482 385 G N 2.565 111.297 108.800 -0.113 0.000 2.703 385 G HA2 -0.400 3.563 3.960 0.005 0.000 0.222 385 G HA3 -0.400 3.563 3.960 0.005 0.000 0.222 385 G C 1.365 176.202 174.900 -0.106 0.000 1.183 385 G CA 1.175 46.227 45.100 -0.080 0.000 0.775 385 G HN 0.262 nan 8.290 nan 0.000 0.615 386 E N -0.047 120.124 120.200 -0.048 0.000 2.086 386 E HA -0.256 4.097 4.350 0.005 0.000 0.200 386 E C 2.781 179.313 176.600 -0.113 0.000 1.012 386 E CA 1.757 58.135 56.400 -0.037 0.000 0.812 386 E CB -0.129 29.559 29.700 -0.021 0.000 0.743 386 E HN 0.568 nan 8.360 nan 0.000 0.453 387 Q N 0.194 119.892 119.800 -0.169 0.000 2.079 387 Q HA -0.109 4.234 4.340 0.005 0.000 0.200 387 Q C 2.165 177.903 176.000 -0.436 0.000 0.974 387 Q CA 1.110 56.789 55.803 -0.207 0.000 0.840 387 Q CB -0.127 28.562 28.738 -0.081 0.000 0.898 387 Q HN 0.334 nan 8.270 nan 0.000 0.430 388 I N 0.418 120.533 120.570 -0.758 0.000 2.226 388 I HA -0.283 3.890 4.170 0.005 0.000 0.245 388 I C 2.257 177.938 176.117 -0.727 0.000 1.100 388 I CA 1.108 61.751 61.300 -1.096 0.000 1.374 388 I CB -0.453 36.582 38.000 -1.607 0.000 1.057 388 I HN 0.185 nan 8.210 nan 0.000 0.413 389 A N -0.194 122.358 122.820 -0.447 0.000 1.933 389 A HA -0.266 4.057 4.320 0.005 0.000 0.218 389 A C 2.321 179.741 177.584 -0.275 0.000 1.175 389 A CA 1.673 53.568 52.037 -0.237 0.000 0.628 389 A CB -0.600 18.568 19.000 0.281 0.000 0.814 389 A HN 0.492 nan 8.150 nan 0.000 0.444 390 Q N -1.232 118.443 119.800 -0.208 0.000 2.123 390 Q HA -0.084 4.259 4.340 0.005 0.000 0.199 390 Q C 1.996 177.822 176.000 -0.289 0.000 0.966 390 Q CA 1.253 56.956 55.803 -0.167 0.000 0.845 390 Q CB -0.147 28.520 28.738 -0.118 0.000 0.907 390 Q HN 0.598 nan 8.270 nan 0.000 0.439 391 L N 0.374 121.366 121.223 -0.385 0.000 2.027 391 L HA -0.139 4.204 4.340 0.005 0.000 0.206 391 L C 1.960 178.446 176.870 -0.640 0.000 1.074 391 L CA 1.485 56.005 54.840 -0.533 0.000 0.745 391 L CB -0.215 41.589 42.059 -0.426 0.000 0.898 391 L HN 0.252 nan 8.230 nan 0.000 0.433 392 I N -0.545 119.686 120.570 -0.566 0.000 2.286 392 I HA -0.285 3.888 4.170 0.005 0.000 0.248 392 I C 2.571 178.329 176.117 -0.599 0.000 1.115 392 I CA 1.081 62.032 61.300 -0.582 0.000 1.392 392 I CB -0.690 36.807 38.000 -0.839 0.000 1.065 392 I HN 0.360 nan 8.210 nan 0.000 0.418 393 A N 1.095 123.555 122.820 -0.600 0.000 1.902 393 A HA -0.120 4.203 4.320 0.005 0.000 0.217 393 A C 2.433 179.969 177.584 -0.080 0.000 1.181 393 A CA 1.929 53.861 52.037 -0.175 0.000 0.623 393 A CB -1.364 17.722 19.000 0.144 0.000 0.818 393 A HN 0.451 nan 8.150 nan 0.000 0.443 394 G N -1.446 107.250 108.800 -0.173 0.000 2.453 394 G HA2 -0.236 3.727 3.960 0.005 0.000 0.215 394 G HA3 -0.236 3.727 3.960 0.005 0.000 0.215 394 G C 1.527 176.420 174.900 -0.012 0.000 1.201 394 G CA 1.109 46.135 45.100 -0.124 0.000 0.784 394 G HN 0.633 nan 8.290 nan 0.000 0.545 395 Y N 0.372 120.624 120.300 -0.080 0.000 2.256 395 Y HA -0.033 4.524 4.550 0.011 0.000 0.288 395 Y C 2.704 178.580 175.900 -0.040 0.000 1.155 395 Y CA 0.173 58.236 58.100 -0.062 0.000 1.203 395 Y CB -0.062 38.350 38.460 -0.080 0.000 0.980 395 Y HN 0.144 nan 8.280 nan 0.000 0.530 396 I N -0.533 120.099 120.570 0.104 0.000 2.928 396 I HA -0.193 3.980 4.170 0.005 0.000 0.266 396 I C 1.606 177.779 176.117 0.093 0.000 1.234 396 I CA 0.746 62.099 61.300 0.088 0.000 1.483 396 I CB -0.185 37.863 38.000 0.081 0.000 1.097 396 I HN 0.168 nan 8.210 nan 0.000 0.455 397 D N 1.063 121.514 120.400 0.085 0.000 2.194 397 D HA 0.067 4.710 4.640 0.005 0.000 0.204 397 D C 1.349 177.686 176.300 0.062 0.000 0.964 397 D CA 0.368 54.412 54.000 0.073 0.000 0.846 397 D CB 0.225 41.063 40.800 0.063 0.000 0.962 397 D HN 0.079 nan 8.370 nan 0.000 0.490 398 I N 0.000 120.613 120.570 0.071 0.000 2.984 398 I HA 0.000 4.173 4.170 0.005 0.000 0.288 398 I CA 0.000 61.335 61.300 0.058 0.000 1.566 398 I CB 0.000 38.041 38.000 0.068 0.000 1.214 398 I HN 0.000 nan 8.210 nan 0.000 0.494