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 2aze_1_A DATA FIRST_RESID 198 DATA SEQUENCE FAQECQNLEV ERQRRLERIK QKQSQLQELI LQQIAFKNLV QRNRHAEQQA DATA SEQUENCE SRPPPPNSVI HLPFIIVNTS KKTVIDCSIS NDKFEYLFNF DNTFEIHDDI DATA SEQUENCE EVLKRMGMAC GLESGSCSAE DLKMARSLVP KALEPYVTEM AQGTVGGVF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 198 F HA 0.000 nan 4.527 nan 0.000 0.279 198 F C 0.000 175.800 175.800 0.001 0.000 0.967 198 F CA 0.000 58.000 58.000 0.001 0.000 1.383 198 F CB 0.000 39.001 39.000 0.001 0.000 1.145 199 A N -0.065 122.813 122.820 0.097 0.000 2.009 199 A HA -0.276 4.045 4.320 0.001 0.000 0.222 199 A C 2.359 179.982 177.584 0.064 0.000 1.175 199 A CA 2.281 54.358 52.037 0.067 0.000 0.651 199 A CB -0.273 18.743 19.000 0.026 0.000 0.815 199 A HN 0.437 nan 8.150 nan 0.000 0.459 200 Q N -0.748 119.091 119.800 0.066 0.000 2.046 200 Q HA -0.169 4.172 4.340 0.001 0.000 0.200 200 Q C 1.986 178.023 176.000 0.061 0.000 0.975 200 Q CA 2.018 57.854 55.803 0.054 0.000 0.836 200 Q CB -0.282 28.485 28.738 0.048 0.000 0.896 200 Q HN 0.727 nan 8.270 nan 0.000 0.428 201 E N -0.678 119.577 120.200 0.092 0.000 2.106 201 E HA -0.094 4.256 4.350 0.001 0.000 0.192 201 E C 2.089 178.718 176.600 0.049 0.000 0.984 201 E CA 0.877 57.318 56.400 0.069 0.000 0.806 201 E CB -0.295 29.453 29.700 0.081 0.000 0.750 201 E HN 0.317 nan 8.360 nan 0.000 0.458 202 C N 0.260 119.602 119.300 0.069 0.000 2.425 202 C HA -0.079 4.381 4.460 0.001 0.000 0.277 202 C C 2.602 177.611 174.990 0.032 0.000 1.280 202 C CA 0.880 59.927 59.018 0.049 0.000 1.744 202 C CB -0.731 27.049 27.740 0.066 0.000 1.989 202 C HN 0.540 nan 8.230 nan 0.000 0.491 203 Q N 0.765 120.585 119.800 0.033 0.000 2.084 203 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 203 Q C 1.838 177.848 176.000 0.017 0.000 0.978 203 Q CA 1.622 57.438 55.803 0.022 0.000 0.844 203 Q CB -0.146 28.605 28.738 0.022 0.000 0.898 203 Q HN 0.629 nan 8.270 nan 0.000 0.426 204 N N 0.268 118.979 118.700 0.018 0.000 2.166 204 N HA -0.112 4.628 4.740 0.001 0.000 0.186 204 N C 1.704 177.218 175.510 0.006 0.000 1.019 204 N CA 0.922 53.979 53.050 0.012 0.000 0.856 204 N CB -0.193 38.301 38.487 0.012 0.000 0.993 204 N HN 0.237 nan 8.380 nan 0.000 0.426 205 L N 0.213 121.440 121.223 0.006 0.000 2.093 205 L HA -0.109 4.232 4.340 0.001 0.000 0.208 205 L C 2.195 179.066 176.870 0.002 0.000 1.085 205 L CA 1.092 55.932 54.840 0.000 0.000 0.755 205 L CB -0.376 41.681 42.059 -0.003 0.000 0.904 205 L HN 0.154 nan 8.230 nan 0.000 0.435 206 E N 0.454 120.657 120.200 0.006 0.000 2.150 206 E HA -0.158 4.193 4.350 0.001 0.000 0.193 206 E C 2.041 178.643 176.600 0.002 0.000 0.985 206 E CA 1.453 57.856 56.400 0.005 0.000 0.814 206 E CB -0.100 29.605 29.700 0.008 0.000 0.752 206 E HN 0.369 nan 8.360 nan 0.000 0.466 207 V N -0.710 119.205 119.914 0.003 0.000 2.453 207 V HA -0.096 4.025 4.120 0.001 0.000 0.247 207 V C 2.232 178.325 176.094 -0.002 0.000 1.048 207 V CA 1.924 64.225 62.300 0.001 0.000 1.049 207 V CB -0.640 31.184 31.823 0.002 0.000 0.672 207 V HN 0.169 nan 8.190 nan 0.000 0.457 208 E N 1.197 121.396 120.200 -0.002 0.000 2.085 208 E HA -0.229 4.122 4.350 0.001 0.000 0.194 208 E C 2.419 179.015 176.600 -0.006 0.000 0.994 208 E CA 1.949 58.347 56.400 -0.004 0.000 0.801 208 E CB -0.516 29.182 29.700 -0.004 0.000 0.743 208 E HN 0.615 nan 8.360 nan 0.000 0.453 209 R N -0.419 120.078 120.500 -0.004 0.000 2.073 209 R HA -0.166 4.174 4.340 0.001 0.000 0.234 209 R C 2.323 178.618 176.300 -0.009 0.000 1.134 209 R CA 1.797 57.894 56.100 -0.005 0.000 0.952 209 R CB -0.195 30.104 30.300 -0.003 0.000 0.850 209 R HN 0.172 nan 8.270 nan 0.000 0.433 210 Q N 0.351 120.147 119.800 -0.007 0.000 2.167 210 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 210 Q C 1.962 177.955 176.000 -0.013 0.000 0.970 210 Q CA 1.514 57.311 55.803 -0.010 0.000 0.855 210 Q CB -0.121 28.612 28.738 -0.007 0.000 0.911 210 Q HN 0.193 nan 8.270 nan 0.000 0.438 211 R N -0.405 120.088 120.500 -0.011 0.000 2.075 211 R HA -0.068 4.272 4.340 0.001 0.000 0.232 211 R C 1.947 178.236 176.300 -0.017 0.000 1.126 211 R CA 1.280 57.372 56.100 -0.013 0.000 0.963 211 R CB 0.005 30.300 30.300 -0.009 0.000 0.858 211 R HN 0.162 nan 8.270 nan 0.000 0.435 212 R N 0.216 120.706 120.500 -0.017 0.000 2.090 212 R HA -0.012 4.329 4.340 0.001 0.000 0.228 212 R C 2.428 178.708 176.300 -0.033 0.000 1.110 212 R CA 1.064 57.150 56.100 -0.022 0.000 0.973 212 R CB -0.264 30.026 30.300 -0.016 0.000 0.869 212 R HN 0.242 nan 8.270 nan 0.000 0.440 213 L N 0.798 122.003 121.223 -0.031 0.000 2.079 213 L HA -0.196 4.145 4.340 0.001 0.000 0.210 213 L C 2.334 179.176 176.870 -0.047 0.000 1.081 213 L CA 1.155 55.970 54.840 -0.042 0.000 0.752 213 L CB -0.265 41.776 42.059 -0.031 0.000 0.896 213 L HN 0.184 nan 8.230 nan 0.000 0.433 214 E N -0.278 119.900 120.200 -0.035 0.000 2.107 214 E HA -0.169 4.182 4.350 0.001 0.000 0.191 214 E C 2.239 178.815 176.600 -0.039 0.000 0.982 214 E CA 0.770 57.150 56.400 -0.034 0.000 0.809 214 E CB -0.081 29.605 29.700 -0.024 0.000 0.756 214 E HN 0.370 nan 8.360 nan 0.000 0.459 215 R N 0.317 120.794 120.500 -0.038 0.000 2.073 215 R HA -0.056 4.284 4.340 0.001 0.000 0.234 215 R C 2.537 178.802 176.300 -0.059 0.000 1.134 215 R CA 1.036 57.111 56.100 -0.040 0.000 0.952 215 R CB -0.283 29.998 30.300 -0.033 0.000 0.850 215 R HN 0.140 nan 8.270 nan 0.000 0.433 216 I N 0.849 121.372 120.570 -0.079 0.000 2.208 216 I HA -0.330 3.841 4.170 0.001 0.000 0.245 216 I C 2.636 178.671 176.117 -0.137 0.000 1.097 216 I CA 1.357 62.579 61.300 -0.129 0.000 1.363 216 I CB -0.297 37.599 38.000 -0.173 0.000 1.051 216 I HN 0.207 nan 8.210 nan 0.000 0.413 217 K N 0.605 120.942 120.400 -0.105 0.000 2.063 217 K HA -0.233 4.087 4.320 0.001 0.000 0.208 217 K C 2.185 178.751 176.600 -0.057 0.000 1.048 217 K CA 1.440 57.678 56.287 -0.082 0.000 0.928 217 K CB -0.019 32.446 32.500 -0.059 0.000 0.713 217 K HN 0.322 nan 8.250 nan 0.000 0.442 218 Q N 0.590 120.361 119.800 -0.049 0.000 2.084 218 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 218 Q C 2.050 178.027 176.000 -0.039 0.000 0.978 218 Q CA 1.490 57.271 55.803 -0.036 0.000 0.844 218 Q CB -0.071 28.648 28.738 -0.032 0.000 0.898 218 Q HN 0.358 nan 8.270 nan 0.000 0.426 219 K N 0.635 121.003 120.400 -0.053 0.000 2.097 219 K HA -0.144 4.177 4.320 0.001 0.000 0.205 219 K C 2.195 178.761 176.600 -0.058 0.000 1.050 219 K CA 0.939 57.191 56.287 -0.058 0.000 0.938 219 K CB 0.003 32.464 32.500 -0.065 0.000 0.718 219 K HN 0.227 nan 8.250 nan 0.000 0.442 220 Q N 0.112 119.880 119.800 -0.053 0.000 2.084 220 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 220 Q C 2.172 178.210 176.000 0.062 0.000 0.978 220 Q CA 1.575 57.391 55.803 0.023 0.000 0.844 220 Q CB 0.051 28.798 28.738 0.014 0.000 0.898 220 Q HN 0.191 nan 8.270 nan 0.000 0.426 221 S N 0.721 116.433 115.700 0.020 0.000 2.356 221 S HA -0.201 4.270 4.470 0.001 0.000 0.223 221 S C 1.854 176.458 174.600 0.006 0.000 1.032 221 S CA 1.199 59.412 58.200 0.021 0.000 1.005 221 S CB -0.177 63.025 63.200 0.002 0.000 0.867 221 S HN 0.364 nan 8.310 nan 0.000 0.449 222 Q N 0.303 120.093 119.800 -0.017 0.000 2.084 222 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 222 Q C 2.279 178.249 176.000 -0.050 0.000 0.978 222 Q CA 1.205 56.988 55.803 -0.032 0.000 0.844 222 Q CB -0.364 28.351 28.738 -0.038 0.000 0.898 222 Q HN 0.357 nan 8.270 nan 0.000 0.426 223 L N 1.053 122.232 121.223 -0.074 0.000 2.012 223 L HA -0.263 4.078 4.340 0.001 0.000 0.210 223 L C 2.160 178.979 176.870 -0.084 0.000 1.073 223 L CA 1.885 56.635 54.840 -0.150 0.000 0.748 223 L CB -0.490 41.366 42.059 -0.340 0.000 0.891 223 L HN 0.202 nan 8.230 nan 0.000 0.431 224 Q N -0.827 118.999 119.800 0.044 0.000 2.045 224 Q HA -0.307 4.034 4.340 0.001 0.000 0.206 224 Q C 2.214 178.228 176.000 0.024 0.000 0.991 224 Q CA 2.072 57.946 55.803 0.119 0.000 0.851 224 Q CB -0.286 28.540 28.738 0.146 0.000 0.911 224 Q HN 0.530 nan 8.270 nan 0.000 0.418 225 E N 0.874 121.070 120.200 -0.006 0.000 2.077 225 E HA -0.158 4.193 4.350 0.001 0.000 0.193 225 E C 1.812 178.364 176.600 -0.081 0.000 0.989 225 E CA 1.124 57.501 56.400 -0.039 0.000 0.800 225 E CB -0.257 29.422 29.700 -0.034 0.000 0.746 225 E HN 0.315 nan 8.360 nan 0.000 0.452 226 L N -0.058 121.115 121.223 -0.083 0.000 2.083 226 L HA -0.120 4.221 4.340 0.001 0.000 0.209 226 L C 2.497 179.288 176.870 -0.132 0.000 1.083 226 L CA 0.905 55.675 54.840 -0.117 0.000 0.752 226 L CB -0.368 41.633 42.059 -0.096 0.000 0.899 226 L HN 0.196 nan 8.230 nan 0.000 0.433 227 I N -0.368 120.151 120.570 -0.086 0.000 2.315 227 I HA -0.284 3.886 4.170 0.001 0.000 0.248 227 I C 2.322 178.386 176.117 -0.088 0.000 1.117 227 I CA 1.256 62.517 61.300 -0.065 0.000 1.404 227 I CB -0.109 37.893 38.000 0.003 0.000 1.071 227 I HN 0.220 nan 8.210 nan 0.000 0.419 228 L N -0.183 120.987 121.223 -0.089 0.000 2.156 228 L HA -0.194 4.146 4.340 0.001 0.000 0.208 228 L C 2.563 179.316 176.870 -0.195 0.000 1.095 228 L CA 1.186 55.967 54.840 -0.100 0.000 0.770 228 L CB -0.508 41.512 42.059 -0.065 0.000 0.914 228 L HN 0.280 nan 8.230 nan 0.000 0.439 229 Q N -0.448 119.165 119.800 -0.312 0.000 2.046 229 Q HA -0.268 4.072 4.340 0.001 0.000 0.200 229 Q C 2.240 177.766 176.000 -0.790 0.000 0.975 229 Q CA 1.500 56.894 55.803 -0.682 0.000 0.836 229 Q CB -0.158 28.133 28.738 -0.745 0.000 0.896 229 Q HN 0.462 nan 8.270 nan 0.000 0.428 230 Q N 0.600 120.131 119.800 -0.447 0.000 2.077 230 Q HA -0.227 4.114 4.340 0.001 0.000 0.206 230 Q C 2.026 177.941 176.000 -0.141 0.000 0.989 230 Q CA 1.485 57.138 55.803 -0.250 0.000 0.853 230 Q CB -0.111 28.548 28.738 -0.132 0.000 0.907 230 Q HN 0.396 nan 8.270 nan 0.000 0.418 231 I N 0.139 120.637 120.570 -0.119 0.000 2.202 231 I HA -0.273 3.897 4.170 0.001 0.000 0.242 231 I C 2.419 178.521 176.117 -0.024 0.000 1.091 231 I CA 1.061 62.331 61.300 -0.051 0.000 1.368 231 I CB -0.371 37.605 38.000 -0.040 0.000 1.058 231 I HN 0.258 nan 8.210 nan 0.000 0.410 232 A N 0.704 123.488 122.820 -0.059 0.000 1.877 232 A HA -0.200 4.120 4.320 0.001 0.000 0.216 232 A C 2.295 179.985 177.584 0.178 0.000 1.186 232 A CA 1.488 53.542 52.037 0.029 0.000 0.620 232 A CB -1.156 17.850 19.000 0.009 0.000 0.822 232 A HN 0.386 nan 8.150 nan 0.000 0.443 233 F N -0.042 119.903 119.950 -0.008 0.000 2.069 233 F HA -0.221 4.306 4.527 0.001 0.000 0.298 233 F C 2.541 178.343 175.800 0.003 0.000 1.113 233 F CA 1.434 59.432 58.000 -0.004 0.000 1.214 233 F CB -0.242 38.755 39.000 -0.006 0.000 0.978 233 F HN 0.169 nan 8.300 nan 0.000 0.474 234 K N 0.050 120.569 120.400 0.198 0.000 2.097 234 K HA -0.188 4.133 4.320 0.001 0.000 0.206 234 K C 1.721 178.369 176.600 0.081 0.000 1.049 234 K CA 1.271 57.626 56.287 0.113 0.000 0.933 234 K CB -0.306 32.236 32.500 0.070 0.000 0.717 234 K HN 0.076 nan 8.250 nan 0.000 0.442 235 N N 1.303 120.047 118.700 0.072 0.000 2.084 235 N HA -0.153 4.587 4.740 0.001 0.000 0.190 235 N C 1.680 177.224 175.510 0.057 0.000 1.030 235 N CA 0.869 53.950 53.050 0.051 0.000 0.849 235 N CB -0.207 38.303 38.487 0.037 0.000 1.012 235 N HN 0.025 nan 8.380 nan 0.000 0.423 236 L N 0.447 121.717 121.223 0.079 0.000 1.989 236 L HA -0.117 4.224 4.340 0.001 0.000 0.211 236 L C 2.175 179.076 176.870 0.051 0.000 1.071 236 L CA 1.428 56.307 54.840 0.065 0.000 0.749 236 L CB -0.849 41.256 42.059 0.076 0.000 0.890 236 L HN -0.013 nan 8.230 nan 0.000 0.431 237 V N 0.364 120.313 119.914 0.058 0.000 2.332 237 V HA -0.362 3.758 4.120 0.001 0.000 0.248 237 V C 2.652 178.776 176.094 0.049 0.000 1.055 237 V CA 2.229 64.557 62.300 0.048 0.000 1.038 237 V CB -0.910 30.945 31.823 0.054 0.000 0.651 237 V HN 0.814 nan 8.190 nan 0.000 0.450 238 Q N 0.236 120.067 119.800 0.052 0.000 2.245 238 Q HA -0.185 4.155 4.340 0.001 0.000 0.201 238 Q C 2.348 178.387 176.000 0.064 0.000 0.955 238 Q CA 1.288 57.124 55.803 0.054 0.000 0.870 238 Q CB -0.321 28.442 28.738 0.041 0.000 0.945 238 Q HN 0.578 nan 8.270 nan 0.000 0.461 239 R N 0.505 121.035 120.500 0.051 0.000 2.073 239 R HA -0.126 4.214 4.340 0.001 0.000 0.234 239 R C 1.511 177.858 176.300 0.079 0.000 1.134 239 R CA 1.826 57.960 56.100 0.056 0.000 0.952 239 R CB -0.070 30.252 30.300 0.037 0.000 0.850 239 R HN 0.363 nan 8.270 nan 0.000 0.433 240 N N 0.701 119.433 118.700 0.052 0.000 2.142 240 N HA -0.181 4.559 4.740 0.001 0.000 0.186 240 N C 1.778 177.314 175.510 0.044 0.000 1.023 240 N CA 1.144 54.216 53.050 0.037 0.000 0.852 240 N CB -0.470 38.023 38.487 0.010 0.000 0.998 240 N HN 0.276 nan 8.380 nan 0.000 0.424 241 R N 0.054 120.587 120.500 0.055 0.000 2.103 241 R HA -0.199 4.141 4.340 0.001 0.000 0.242 241 R C 2.135 178.474 176.300 0.064 0.000 1.142 241 R CA 1.705 57.837 56.100 0.053 0.000 0.960 241 R CB -0.335 30.000 30.300 0.057 0.000 0.858 241 R HN 0.378 nan 8.270 nan 0.000 0.439 242 H N -0.540 118.534 119.070 0.008 0.000 2.363 242 H HA 0.079 4.635 4.556 0.001 0.000 0.301 242 H C 1.685 177.015 175.328 0.004 0.000 1.074 242 H CA 1.819 57.871 56.048 0.006 0.000 1.354 242 H CB -0.077 29.689 29.762 0.007 0.000 1.397 242 H HN 0.371 nan 8.280 nan 0.000 0.516 243 A N 0.365 123.227 122.820 0.068 0.000 2.121 243 A HA -0.096 4.225 4.320 0.001 0.000 0.218 243 A C 2.032 179.593 177.584 -0.038 0.000 1.154 243 A CA 1.411 53.457 52.037 0.015 0.000 0.679 243 A CB -0.234 18.796 19.000 0.049 0.000 0.795 243 A HN 0.643 nan 8.150 nan 0.000 0.458 244 E N -0.481 119.697 120.200 -0.036 0.000 2.371 244 E HA -0.113 4.237 4.350 0.001 0.000 0.194 244 E C 1.873 178.434 176.600 -0.064 0.000 1.012 244 E CA 0.462 56.839 56.400 -0.037 0.000 0.860 244 E CB 0.033 29.724 29.700 -0.015 0.000 0.811 244 E HN 0.641 nan 8.360 nan 0.000 0.502 245 Q N 0.555 120.286 119.800 -0.116 0.000 1.969 245 Q HA -0.063 4.278 4.340 0.001 0.000 0.198 245 Q C 0.653 176.571 176.000 -0.137 0.000 0.978 245 Q CA 0.809 56.529 55.803 -0.139 0.000 0.830 245 Q CB -0.448 28.165 28.738 -0.208 0.000 0.896 245 Q HN 0.189 nan 8.270 nan 0.000 0.431 246 Q N 1.039 120.722 119.800 -0.195 0.000 2.239 246 Q HA 0.286 4.626 4.340 0.001 0.000 0.286 246 Q C -0.219 175.741 176.000 -0.067 0.000 1.102 246 Q CA 0.597 56.324 55.803 -0.127 0.000 0.936 246 Q CB -0.371 28.294 28.738 -0.121 0.000 1.127 246 Q HN 0.372 nan 8.270 nan 0.000 0.380 247 A N 3.171 125.962 122.820 -0.047 0.000 1.581 247 A HA -0.166 4.155 4.320 0.001 0.000 0.205 247 A C 0.343 177.908 177.584 -0.030 0.000 1.265 247 A CA 0.558 52.576 52.037 -0.031 0.000 0.666 247 A CB -1.118 17.869 19.000 -0.020 0.000 1.155 247 A HN 0.612 nan 8.150 nan 0.000 0.200 248 S N 1.758 117.442 115.700 -0.028 0.000 2.612 248 S HA 0.640 5.111 4.470 0.001 0.000 0.253 248 S C 0.828 175.418 174.600 -0.016 0.000 1.346 248 S CA 0.361 58.547 58.200 -0.024 0.000 0.976 248 S CB 0.199 63.386 63.200 -0.021 0.000 0.949 248 S HN 1.308 nan 8.310 nan 0.000 0.584 249 R N -0.017 120.476 120.500 -0.012 0.000 1.372 249 R HA -0.085 4.256 4.340 0.001 0.000 0.416 249 R C -3.079 173.217 176.300 -0.007 0.000 1.264 249 R CA -0.442 55.654 56.100 -0.007 0.000 0.821 249 R CB -1.709 28.587 30.300 -0.007 0.000 2.770 249 R HN 0.408 nan 8.270 nan 0.000 0.503 250 P HA 0.085 nan 4.420 nan 0.000 0.268 250 P C -2.073 175.228 177.300 0.000 0.000 1.208 250 P CA -0.874 62.226 63.100 0.001 0.000 0.777 250 P CB 0.163 31.869 31.700 0.009 0.000 0.875 251 P HA 0.096 nan 4.420 nan 0.000 0.266 251 P C -2.382 174.918 177.300 -0.000 0.000 1.195 251 P CA -1.003 62.093 63.100 -0.006 0.000 0.768 251 P CB -0.825 30.865 31.700 -0.016 0.000 0.838 252 P HA 0.069 nan 4.420 nan 0.000 0.263 252 P C -1.922 175.381 177.300 0.005 0.000 1.195 252 P CA -1.075 62.026 63.100 0.002 0.000 0.762 252 P CB -0.396 31.303 31.700 -0.002 0.000 0.799 253 P HA -0.245 nan 4.420 nan 0.000 0.220 253 P C 0.989 178.299 177.300 0.016 0.000 1.155 253 P CA 1.681 64.798 63.100 0.028 0.000 0.880 253 P CB -0.104 31.612 31.700 0.027 0.000 0.790 254 N N -1.636 117.067 118.700 0.004 0.000 2.457 254 N HA -0.056 4.685 4.740 0.001 0.000 0.180 254 N C 1.122 176.620 175.510 -0.020 0.000 1.050 254 N CA 1.040 54.086 53.050 -0.006 0.000 0.906 254 N CB -0.652 37.832 38.487 -0.005 0.000 0.968 254 N HN 0.227 nan 8.380 nan 0.000 0.445 255 S N -0.913 114.774 115.700 -0.021 0.000 2.679 255 S HA 0.319 4.790 4.470 0.001 0.000 0.233 255 S C 0.127 174.698 174.600 -0.049 0.000 0.951 255 S CA -0.432 57.749 58.200 -0.033 0.000 0.973 255 S CB -0.058 63.127 63.200 -0.025 0.000 0.778 255 S HN -0.127 nan 8.310 nan 0.000 0.477 256 V N 1.577 121.457 119.914 -0.055 0.000 2.817 256 V HA 0.472 4.593 4.120 0.001 0.000 0.303 256 V C -1.318 174.720 176.094 -0.093 0.000 1.151 256 V CA -0.798 61.450 62.300 -0.087 0.000 0.929 256 V CB 2.061 33.831 31.823 -0.089 0.000 1.030 256 V HN 0.480 nan 8.190 nan 0.000 0.427 257 I N 4.351 124.834 120.570 -0.144 0.000 2.382 257 I HA 0.482 4.653 4.170 0.001 0.000 0.286 257 I C -0.246 175.838 176.117 -0.054 0.000 1.002 257 I CA -0.530 60.689 61.300 -0.135 0.000 1.135 257 I CB 1.322 39.102 38.000 -0.367 0.000 1.288 257 I HN 0.579 nan 8.210 nan 0.000 0.448 258 H N 5.149 124.248 119.070 0.048 0.000 2.629 258 H HA 0.404 4.960 4.556 0.001 0.000 0.357 258 H C -0.117 175.327 175.328 0.193 0.000 1.121 258 H CA -0.146 55.953 56.048 0.084 0.000 1.406 258 H CB 0.882 30.661 29.762 0.027 0.000 1.456 258 H HN 0.375 nan 8.280 nan 0.000 0.579 259 L N 3.841 125.194 121.223 0.215 0.000 2.453 259 L HA 0.256 4.597 4.340 0.001 0.000 0.261 259 L C -1.636 175.244 176.870 0.015 0.000 1.179 259 L CA -1.804 53.061 54.840 0.042 0.000 0.813 259 L CB -0.017 41.902 42.059 -0.234 0.000 1.110 259 L HN 0.558 nan 8.230 nan 0.000 0.466 260 P HA 0.510 nan 4.420 nan 0.000 0.279 260 P C -1.074 176.251 177.300 0.042 0.000 1.252 260 P CA -0.172 62.867 63.100 -0.103 0.000 0.811 260 P CB 1.303 32.951 31.700 -0.088 0.000 1.035 261 F N -0.524 119.417 119.950 -0.016 0.000 2.831 261 F HA 0.692 5.220 4.527 0.001 0.000 0.318 261 F C -1.834 173.962 175.800 -0.006 0.000 1.174 261 F CA -1.356 56.635 58.000 -0.015 0.000 0.918 261 F CB 0.609 39.600 39.000 -0.016 0.000 1.364 261 F HN 0.005 nan 8.300 nan 0.000 0.475 262 I N 2.832 123.639 120.570 0.395 0.000 2.730 262 I HA 0.472 4.643 4.170 0.001 0.000 0.298 262 I C -1.045 175.240 176.117 0.281 0.000 1.089 262 I CA -0.873 60.569 61.300 0.238 0.000 1.041 262 I CB 1.965 40.013 38.000 0.079 0.000 1.235 262 I HN 0.474 nan 8.210 nan 0.000 0.423 263 I N 5.061 125.767 120.570 0.226 0.000 2.474 263 I HA 0.511 4.681 4.170 0.001 0.000 0.294 263 I C -0.212 175.939 176.117 0.057 0.000 1.005 263 I CA -0.866 60.525 61.300 0.150 0.000 1.113 263 I CB 2.034 40.172 38.000 0.230 0.000 1.289 263 I HN 0.072 nan 8.210 nan 0.000 0.436 264 V N 6.757 126.663 119.914 -0.013 0.000 2.531 264 V HA 0.474 4.594 4.120 0.001 0.000 0.301 264 V C -0.428 175.663 176.094 -0.005 0.000 1.034 264 V CA -0.766 61.492 62.300 -0.070 0.000 0.865 264 V CB 2.065 33.758 31.823 -0.218 0.000 0.995 264 V HN 0.872 nan 8.190 nan 0.000 0.424 265 N N 2.214 120.942 118.700 0.047 0.000 2.225 265 N HA 0.647 5.388 4.740 0.001 0.000 0.298 265 N C -0.973 174.604 175.510 0.112 0.000 1.076 265 N CA -0.451 52.650 53.050 0.085 0.000 0.792 265 N CB 2.875 41.426 38.487 0.106 0.000 1.498 265 N HN 0.527 nan 8.380 nan 0.000 0.474 266 T N -1.117 113.517 114.554 0.133 0.000 2.816 266 T HA 0.306 4.657 4.350 0.001 0.000 0.299 266 T C -0.812 173.963 174.700 0.124 0.000 1.230 266 T CA -0.417 61.779 62.100 0.159 0.000 1.007 266 T CB 1.325 70.366 68.868 0.288 0.000 1.289 266 T HN 0.582 nan 8.240 nan 0.000 0.508 267 S N 1.322 117.088 115.700 0.111 0.000 2.561 267 S HA 0.068 4.539 4.470 0.001 0.000 0.294 267 S C 1.422 176.071 174.600 0.083 0.000 1.294 267 S CA 0.170 58.420 58.200 0.083 0.000 1.055 267 S CB 0.303 63.547 63.200 0.073 0.000 0.819 267 S HN 0.711 nan 8.310 nan 0.000 0.503 268 K N 2.971 123.407 120.400 0.060 0.000 2.281 268 K HA -0.088 4.232 4.320 0.001 0.000 0.203 268 K C 1.592 178.222 176.600 0.050 0.000 1.046 268 K CA 1.225 57.542 56.287 0.051 0.000 0.938 268 K CB -0.039 32.483 32.500 0.037 0.000 0.737 268 K HN 0.586 nan 8.250 nan 0.000 0.458 269 K N -0.364 120.068 120.400 0.053 0.000 2.137 269 K HA 0.012 4.332 4.320 0.001 0.000 0.202 269 K C 0.427 177.064 176.600 0.062 0.000 1.052 269 K CA 0.431 56.748 56.287 0.049 0.000 0.961 269 K CB -0.012 32.514 32.500 0.044 0.000 0.741 269 K HN -0.042 nan 8.250 nan 0.000 0.452 270 T N 2.853 117.460 114.554 0.088 0.000 2.709 270 T HA -0.039 4.312 4.350 0.001 0.000 0.269 270 T C 0.094 174.849 174.700 0.092 0.000 1.008 270 T CA 0.027 62.200 62.100 0.122 0.000 1.194 270 T CB 0.136 69.126 68.868 0.205 0.000 0.986 270 T HN -0.135 nan 8.240 nan 0.000 0.508 271 V N 6.139 126.094 119.914 0.069 0.000 2.521 271 V HA 0.189 4.309 4.120 0.001 0.000 0.286 271 V C 0.479 176.554 176.094 -0.031 0.000 1.034 271 V CA -0.091 62.223 62.300 0.023 0.000 1.045 271 V CB 0.098 31.936 31.823 0.024 0.000 0.974 271 V HN 0.647 nan 8.190 nan 0.000 0.480 272 I N 4.497 125.009 120.570 -0.096 0.000 2.433 272 I HA 0.435 4.606 4.170 0.001 0.000 0.292 272 I C -0.420 175.617 176.117 -0.132 0.000 1.001 272 I CA -0.191 60.959 61.300 -0.251 0.000 1.119 272 I CB 1.904 39.712 38.000 -0.320 0.000 1.289 272 I HN 0.508 nan 8.210 nan 0.000 0.438 273 D N 5.252 125.566 120.400 -0.144 0.000 2.414 273 D HA 0.211 4.852 4.640 0.001 0.000 0.232 273 D C -1.003 175.210 176.300 -0.145 0.000 1.070 273 D CA -0.217 53.725 54.000 -0.097 0.000 0.839 273 D CB 1.976 42.734 40.800 -0.070 0.000 1.079 273 D HN 0.403 nan 8.370 nan 0.000 0.521 274 C N 2.248 121.450 119.300 -0.163 0.000 2.365 274 C HA 0.643 5.104 4.460 0.001 0.000 0.351 274 C C -0.133 174.686 174.990 -0.286 0.000 1.240 274 C CA -0.028 58.779 59.018 -0.351 0.000 2.062 274 C CB -0.252 27.341 27.740 -0.246 0.000 2.387 274 C HN 0.549 nan 8.230 nan 0.000 0.537 275 S N 5.475 120.956 115.700 -0.365 0.000 2.614 275 S HA 0.686 5.157 4.470 0.001 0.000 0.288 275 S C -1.041 173.344 174.600 -0.360 0.000 1.137 275 S CA -0.379 57.658 58.200 -0.272 0.000 0.992 275 S CB 1.041 64.128 63.200 -0.189 0.000 1.026 275 S HN 0.689 nan 8.310 nan 0.000 0.486 276 I N 1.992 122.344 120.570 -0.364 0.000 2.509 276 I HA 0.478 4.648 4.170 0.001 0.000 0.293 276 I C 0.547 176.469 176.117 -0.324 0.000 1.020 276 I CA -0.841 60.138 61.300 -0.535 0.000 1.088 276 I CB 2.165 39.789 38.000 -0.627 0.000 1.267 276 I HN 0.666 nan 8.210 nan 0.000 0.430 277 S N 3.627 119.154 115.700 -0.288 0.000 2.600 277 S HA 0.170 4.640 4.470 0.001 0.000 0.265 277 S C 1.020 175.530 174.600 -0.151 0.000 1.325 277 S CA -0.554 57.546 58.200 -0.166 0.000 1.002 277 S CB 0.753 63.893 63.200 -0.100 0.000 0.921 277 S HN 0.701 nan 8.310 nan 0.000 0.554 278 N N 2.695 121.323 118.700 -0.120 0.000 2.011 278 N HA -0.226 4.515 4.740 0.001 0.000 0.199 278 N C 1.024 176.481 175.510 -0.089 0.000 1.047 278 N CA 2.043 55.031 53.050 -0.103 0.000 0.863 278 N CB -1.369 37.056 38.487 -0.103 0.000 1.056 278 N HN 0.928 nan 8.380 nan 0.000 0.427 279 D N 0.237 120.563 120.400 -0.123 0.000 2.378 279 D HA -0.044 4.596 4.640 0.001 0.000 0.227 279 D C 0.134 176.533 176.300 0.165 0.000 1.012 279 D CA 0.259 54.198 54.000 -0.101 0.000 0.905 279 D CB -0.331 40.159 40.800 -0.517 0.000 0.895 279 D HN 0.342 nan 8.370 nan 0.000 0.532 280 K N -1.620 118.838 120.400 0.098 0.000 3.341 280 K HA -0.231 4.090 4.320 0.001 0.000 0.305 280 K C 0.547 177.386 176.600 0.398 0.000 1.270 280 K CA 0.638 57.011 56.287 0.143 0.000 0.897 280 K CB -2.048 30.568 32.500 0.193 0.000 1.264 280 K HN 0.279 nan 8.250 nan 0.000 0.468 281 F N 0.691 120.669 119.950 0.046 0.000 2.259 281 F HA -0.024 4.504 4.527 0.001 0.000 0.298 281 F C 1.359 177.231 175.800 0.120 0.000 1.088 281 F CA 0.366 58.418 58.000 0.086 0.000 1.358 281 F CB 0.305 39.331 39.000 0.043 0.000 1.040 281 F HN 0.112 nan 8.300 nan 0.000 0.505 282 E N -0.846 119.497 120.200 0.239 0.000 2.212 282 E HA 0.349 4.699 4.350 0.001 0.000 0.268 282 E C -1.636 174.985 176.600 0.035 0.000 0.902 282 E CA -0.488 56.008 56.400 0.161 0.000 0.779 282 E CB 1.674 31.426 29.700 0.087 0.000 1.172 282 E HN 0.005 nan 8.360 nan 0.000 0.409 283 Y N 1.995 122.304 120.300 0.014 0.000 2.553 283 Y HA 0.493 5.044 4.550 0.001 0.000 0.347 283 Y C -0.788 175.051 175.900 -0.101 0.000 1.019 283 Y CA -1.010 57.041 58.100 -0.082 0.000 1.032 283 Y CB 1.962 40.420 38.460 -0.003 0.000 1.284 283 Y HN 0.308 nan 8.280 nan 0.000 0.466 284 L N 3.717 124.862 121.223 -0.131 0.000 2.516 284 L HA 0.529 4.870 4.340 0.001 0.000 0.267 284 L C -2.280 174.400 176.870 -0.316 0.000 0.957 284 L CA -0.428 54.357 54.840 -0.092 0.000 0.860 284 L CB 1.242 43.267 42.059 -0.056 0.000 1.265 284 L HN 0.602 nan 8.230 nan 0.000 0.403 285 F N 3.656 123.638 119.950 0.052 0.000 2.482 285 F HA 0.505 5.032 4.527 0.001 0.000 0.331 285 F C 0.446 176.223 175.800 -0.039 0.000 1.115 285 F CA -0.619 57.340 58.000 -0.068 0.000 0.955 285 F CB 1.800 40.734 39.000 -0.109 0.000 1.136 285 F HN 0.428 nan 8.300 nan 0.000 0.452 286 N N 2.964 121.664 118.700 0.000 0.000 2.399 286 N HA 0.488 5.229 4.740 0.001 0.000 0.295 286 N C -1.410 174.043 175.510 -0.095 0.000 1.048 286 N CA -0.420 52.670 53.050 0.066 0.000 0.886 286 N CB 1.560 40.071 38.487 0.041 0.000 1.185 286 N HN 0.311 nan 8.380 nan 0.000 0.487 287 F N 0.228 120.273 119.950 0.158 0.000 2.540 287 F HA 0.214 4.741 4.527 0.001 0.000 0.317 287 F C 0.994 176.876 175.800 0.138 0.000 1.104 287 F CA -0.984 57.118 58.000 0.169 0.000 0.913 287 F CB 1.667 40.841 39.000 0.289 0.000 1.170 287 F HN 0.383 nan 8.300 nan 0.000 0.450 288 D N 0.545 121.101 120.400 0.259 0.000 2.427 288 D HA 0.139 4.780 4.640 0.001 0.000 0.224 288 D C -0.356 176.042 176.300 0.163 0.000 1.157 288 D CA 0.243 54.345 54.000 0.171 0.000 0.828 288 D CB -0.067 40.796 40.800 0.105 0.000 0.974 288 D HN 0.371 nan 8.370 nan 0.000 0.498 289 N N -1.123 117.711 118.700 0.224 0.000 3.185 289 N HA 0.111 4.852 4.740 0.001 0.000 0.238 289 N C -1.370 174.211 175.510 0.118 0.000 1.451 289 N CA -0.318 52.819 53.050 0.144 0.000 0.888 289 N CB 1.370 39.934 38.487 0.129 0.000 1.413 289 N HN -0.216 nan 8.380 nan 0.000 0.511 290 T N 1.795 116.346 114.554 -0.004 0.000 2.933 290 T HA 0.279 4.630 4.350 0.001 0.000 0.306 290 T C -0.145 174.497 174.700 -0.098 0.000 1.045 290 T CA 0.731 62.740 62.100 -0.152 0.000 1.143 290 T CB -0.720 68.069 68.868 -0.131 0.000 1.003 290 T HN 0.312 nan 8.240 nan 0.000 0.540 291 F N 0.181 119.999 119.950 -0.221 0.000 2.654 291 F HA 0.849 5.376 4.527 0.001 0.000 0.334 291 F C -0.255 175.395 175.800 -0.250 0.000 1.078 291 F CA -1.373 56.450 58.000 -0.294 0.000 0.986 291 F CB 1.617 40.191 39.000 -0.710 0.000 1.362 291 F HN 0.330 nan 8.300 nan 0.000 0.498 292 E N 1.292 121.576 120.200 0.140 0.000 2.293 292 E HA 0.558 4.908 4.350 0.001 0.000 0.270 292 E C -1.404 175.147 176.600 -0.081 0.000 0.879 292 E CA -0.838 55.535 56.400 -0.046 0.000 0.756 292 E CB 3.249 32.881 29.700 -0.113 0.000 1.208 292 E HN 0.539 nan 8.360 nan 0.000 0.428 293 I N 2.214 122.653 120.570 -0.219 0.000 2.406 293 I HA 0.374 4.545 4.170 0.001 0.000 0.290 293 I C -0.694 175.188 176.117 -0.391 0.000 0.999 293 I CA -0.636 60.541 61.300 -0.206 0.000 1.124 293 I CB 1.140 39.109 38.000 -0.052 0.000 1.289 293 I HN 0.442 nan 8.210 nan 0.000 0.441 294 H N 2.805 121.903 119.070 0.048 0.000 2.637 294 H HA 0.325 4.881 4.556 0.001 0.000 0.363 294 H C -0.926 174.430 175.328 0.046 0.000 1.131 294 H CA -0.812 55.264 56.048 0.046 0.000 1.183 294 H CB 2.017 31.814 29.762 0.057 0.000 1.637 294 H HN 0.452 nan 8.280 nan 0.000 0.531 295 D N 0.686 121.172 120.400 0.143 0.000 2.358 295 D HA -0.059 4.582 4.640 0.001 0.000 0.244 295 D C 0.685 176.964 176.300 -0.034 0.000 1.163 295 D CA -0.196 53.824 54.000 0.033 0.000 0.945 295 D CB 0.941 41.749 40.800 0.013 0.000 1.152 295 D HN 0.735 nan 8.370 nan 0.000 0.451 296 D N 1.081 121.309 120.400 -0.286 0.000 2.117 296 D HA -0.185 4.456 4.640 0.001 0.000 0.197 296 D C 1.979 178.178 176.300 -0.169 0.000 0.987 296 D CA 1.172 54.842 54.000 -0.550 0.000 0.829 296 D CB -0.587 39.503 40.800 -1.184 0.000 0.961 296 D HN 0.493 nan 8.370 nan 0.000 0.460 297 I N 0.336 120.871 120.570 -0.058 0.000 2.163 297 I HA -0.248 3.923 4.170 0.001 0.000 0.243 297 I C 2.525 178.652 176.117 0.016 0.000 1.085 297 I CA 1.535 62.855 61.300 0.034 0.000 1.347 297 I CB -0.481 37.538 38.000 0.031 0.000 1.044 297 I HN -0.055 nan 8.210 nan 0.000 0.408 298 E N 1.095 121.304 120.200 0.015 0.000 2.110 298 E HA -0.149 4.201 4.350 0.001 0.000 0.193 298 E C 2.154 178.754 176.600 0.001 0.000 0.988 298 E CA 1.214 57.627 56.400 0.021 0.000 0.804 298 E CB -0.197 29.543 29.700 0.066 0.000 0.745 298 E HN 0.281 nan 8.360 nan 0.000 0.458 299 V N 0.207 120.133 119.914 0.020 0.000 2.295 299 V HA -0.240 3.881 4.120 0.001 0.000 0.246 299 V C 2.253 178.371 176.094 0.041 0.000 1.049 299 V CA 1.480 63.804 62.300 0.039 0.000 1.024 299 V CB -0.468 31.446 31.823 0.152 0.000 0.648 299 V HN 0.253 nan 8.190 nan 0.000 0.447 300 L N -0.254 120.998 121.223 0.049 0.000 2.042 300 L HA -0.183 4.158 4.340 0.001 0.000 0.210 300 L C 2.362 179.252 176.870 0.033 0.000 1.076 300 L CA 1.875 56.749 54.840 0.058 0.000 0.749 300 L CB -0.858 41.256 42.059 0.091 0.000 0.893 300 L HN 0.273 nan 8.230 nan 0.000 0.432 301 K N -0.908 119.502 120.400 0.017 0.000 2.026 301 K HA -0.139 4.181 4.320 0.001 0.000 0.208 301 K C 2.197 178.795 176.600 -0.004 0.000 1.048 301 K CA 1.360 57.648 56.287 0.003 0.000 0.929 301 K CB -0.142 32.355 32.500 -0.004 0.000 0.713 301 K HN 0.220 nan 8.250 nan 0.000 0.439 302 R N 0.167 120.660 120.500 -0.012 0.000 2.148 302 R HA 0.019 4.360 4.340 0.001 0.000 0.227 302 R C 2.069 178.362 176.300 -0.012 0.000 1.103 302 R CA 1.041 57.127 56.100 -0.023 0.000 0.983 302 R CB -0.105 30.163 30.300 -0.055 0.000 0.874 302 R HN 0.171 nan 8.270 nan 0.000 0.451 303 M N -0.590 119.011 119.600 0.002 0.000 2.549 303 M HA 0.044 4.524 4.480 0.001 0.000 0.260 303 M C 0.940 177.245 176.300 0.007 0.000 1.076 303 M CA 1.163 56.469 55.300 0.009 0.000 1.090 303 M CB 0.435 33.050 32.600 0.025 0.000 1.418 303 M HN 0.470 nan 8.290 nan 0.000 0.486 304 G N -0.536 108.267 108.800 0.005 0.000 2.132 304 G HA2 -0.227 3.734 3.960 0.001 0.000 0.234 304 G HA3 -0.227 3.734 3.960 0.001 0.000 0.234 304 G C 0.661 175.565 174.900 0.007 0.000 0.989 304 G CA 0.156 45.258 45.100 0.003 0.000 0.676 304 G HN 0.258 nan 8.290 nan 0.000 0.522 305 M N 0.190 119.800 119.600 0.016 0.000 2.229 305 M HA 0.125 4.606 4.480 0.001 0.000 0.264 305 M C 2.585 178.893 176.300 0.014 0.000 1.063 305 M CA 1.792 57.106 55.300 0.024 0.000 1.114 305 M CB -1.019 31.610 32.600 0.047 0.000 1.387 305 M HN 0.813 nan 8.290 nan 0.000 0.420 306 A N -1.349 121.474 122.820 0.004 0.000 2.276 306 A HA 0.123 4.444 4.320 0.001 0.000 0.212 306 A C 1.199 178.778 177.584 -0.007 0.000 1.230 306 A CA 0.186 52.218 52.037 -0.009 0.000 0.844 306 A CB -0.929 18.061 19.000 -0.018 0.000 0.860 306 A HN 0.688 nan 8.150 nan 0.000 0.486 307 C N -2.660 116.638 119.300 -0.003 0.000 4.397 307 C HA -0.168 4.293 4.460 0.001 0.000 0.291 307 C C 1.888 176.874 174.990 -0.006 0.000 1.408 307 C CA 0.382 59.397 59.018 -0.005 0.000 1.971 307 C CB -2.465 25.272 27.740 -0.005 0.000 1.258 307 C HN 2.170 nan 8.230 nan 0.000 0.795 308 G N -0.967 107.829 108.800 -0.006 0.000 2.184 308 G HA2 -0.368 3.592 3.960 0.001 0.000 0.264 308 G HA3 -0.368 3.592 3.960 0.001 0.000 0.264 308 G C 0.637 175.532 174.900 -0.008 0.000 0.975 308 G CA 0.481 45.577 45.100 -0.007 0.000 0.642 308 G HN 0.751 nan 8.290 nan 0.000 0.536 309 L N 0.218 121.437 121.223 -0.008 0.000 2.191 309 L HA -0.070 4.270 4.340 0.001 0.000 0.212 309 L C 2.718 179.584 176.870 -0.006 0.000 1.103 309 L CA 2.496 57.332 54.840 -0.007 0.000 0.769 309 L CB -0.321 41.735 42.059 -0.005 0.000 0.908 309 L HN 0.478 nan 8.230 nan 0.000 0.438 310 E N -0.136 120.060 120.200 -0.007 0.000 2.171 310 E HA -0.208 4.142 4.350 0.001 0.000 0.197 310 E C 1.609 178.206 176.600 -0.005 0.000 0.997 310 E CA 1.523 57.919 56.400 -0.005 0.000 0.810 310 E CB -0.215 29.481 29.700 -0.006 0.000 0.738 310 E HN 0.530 nan 8.360 nan 0.000 0.467 311 S N -2.184 113.512 115.700 -0.007 0.000 2.937 311 S HA 0.448 4.918 4.470 0.001 0.000 0.252 311 S C 1.280 175.873 174.600 -0.010 0.000 1.022 311 S CA -0.111 58.085 58.200 -0.008 0.000 1.079 311 S CB 0.470 63.666 63.200 -0.007 0.000 1.035 311 S HN 0.405 nan 8.310 nan 0.000 0.594 312 G N 1.395 110.188 108.800 -0.012 0.000 2.179 312 G HA2 -0.267 3.694 3.960 0.001 0.000 0.257 312 G HA3 -0.267 3.694 3.960 0.001 0.000 0.257 312 G C 0.253 175.146 174.900 -0.013 0.000 1.010 312 G CA 0.299 45.391 45.100 -0.014 0.000 0.736 312 G HN 0.754 nan 8.290 nan 0.000 0.513 313 S N -0.091 115.603 115.700 -0.011 0.000 2.945 313 S HA 0.383 4.854 4.470 0.001 0.000 0.227 313 S C 0.682 175.277 174.600 -0.009 0.000 1.353 313 S CA -0.125 58.069 58.200 -0.010 0.000 1.236 313 S CB 0.153 63.348 63.200 -0.009 0.000 1.069 313 S HN 0.537 nan 8.310 nan 0.000 0.509 314 C N 3.160 122.454 119.300 -0.010 0.000 2.330 314 C HA 0.615 5.075 4.460 0.001 0.000 0.344 314 C C 1.346 176.330 174.990 -0.010 0.000 1.273 314 C CA -1.140 57.873 59.018 -0.010 0.000 1.879 314 C CB 0.032 27.766 27.740 -0.010 0.000 2.376 314 C HN 0.701 nan 8.230 nan 0.000 0.534 315 S N 2.775 118.470 115.700 -0.009 0.000 2.624 315 S HA 0.442 4.912 4.470 0.001 0.000 0.263 315 S C 1.179 175.773 174.600 -0.009 0.000 1.287 315 S CA 0.065 58.260 58.200 -0.009 0.000 0.990 315 S CB 0.710 63.905 63.200 -0.009 0.000 0.950 315 S HN 0.992 nan 8.310 nan 0.000 0.561 316 A N 1.609 124.423 122.820 -0.009 0.000 1.903 316 A HA -0.213 4.108 4.320 0.001 0.000 0.219 316 A C 2.285 179.863 177.584 -0.009 0.000 1.191 316 A CA 1.955 53.986 52.037 -0.009 0.000 0.638 316 A CB -1.163 17.831 19.000 -0.009 0.000 0.823 316 A HN 0.981 nan 8.150 nan 0.000 0.451 317 E N 0.242 120.437 120.200 -0.010 0.000 2.072 317 E HA -0.206 4.144 4.350 0.001 0.000 0.191 317 E C 1.162 177.755 176.600 -0.011 0.000 0.985 317 E CA 1.339 57.732 56.400 -0.011 0.000 0.801 317 E CB -0.905 28.788 29.700 -0.012 0.000 0.750 317 E HN 0.575 nan 8.360 nan 0.000 0.452 318 D N 1.129 121.523 120.400 -0.010 0.000 2.116 318 D HA -0.149 4.492 4.640 0.001 0.000 0.193 318 D C 2.088 178.384 176.300 -0.008 0.000 0.998 318 D CA 0.931 54.925 54.000 -0.009 0.000 0.836 318 D CB -0.306 40.489 40.800 -0.009 0.000 0.951 318 D HN 0.143 nan 8.370 nan 0.000 0.449 319 L N 1.227 122.445 121.223 -0.008 0.000 2.056 319 L HA -0.105 4.235 4.340 0.001 0.000 0.207 319 L C 2.094 178.960 176.870 -0.006 0.000 1.078 319 L CA 1.699 56.535 54.840 -0.008 0.000 0.749 319 L CB -0.462 41.591 42.059 -0.009 0.000 0.901 319 L HN -0.124 nan 8.230 nan 0.000 0.433 320 K N -1.234 119.162 120.400 -0.007 0.000 2.057 320 K HA -0.248 4.073 4.320 0.001 0.000 0.207 320 K C 2.150 178.746 176.600 -0.006 0.000 1.049 320 K CA 1.925 58.208 56.287 -0.007 0.000 0.931 320 K CB -0.180 32.316 32.500 -0.008 0.000 0.714 320 K HN 0.233 nan 8.250 nan 0.000 0.440 321 M N 1.026 120.622 119.600 -0.007 0.000 2.067 321 M HA -0.112 4.369 4.480 0.001 0.000 0.260 321 M C 1.953 178.251 176.300 -0.003 0.000 1.069 321 M CA 1.972 57.267 55.300 -0.007 0.000 1.117 321 M CB -0.686 31.908 32.600 -0.009 0.000 1.334 321 M HN 0.204 nan 8.290 nan 0.000 0.407 322 A N -0.140 122.678 122.820 -0.003 0.000 1.892 322 A HA -0.237 4.083 4.320 0.001 0.000 0.218 322 A C 2.332 179.917 177.584 0.001 0.000 1.188 322 A CA 2.255 54.291 52.037 -0.002 0.000 0.631 322 A CB -0.783 18.216 19.000 -0.002 0.000 0.822 322 A HN 0.600 nan 8.150 nan 0.000 0.447 323 R N -0.127 120.374 120.500 0.001 0.000 2.120 323 R HA -0.108 4.233 4.340 0.001 0.000 0.234 323 R C 2.449 178.751 176.300 0.003 0.000 1.123 323 R CA 1.571 57.672 56.100 0.003 0.000 0.975 323 R CB -0.248 30.053 30.300 0.001 0.000 0.866 323 R HN 0.726 nan 8.270 nan 0.000 0.446 324 S N -0.284 115.417 115.700 0.001 0.000 2.528 324 S HA 0.064 4.535 4.470 0.001 0.000 0.219 324 S C 1.535 176.138 174.600 0.004 0.000 0.985 324 S CA 0.285 58.486 58.200 0.002 0.000 0.914 324 S CB 0.168 63.368 63.200 0.001 0.000 0.776 324 S HN 0.227 nan 8.310 nan 0.000 0.526 325 L N 1.379 122.604 121.223 0.004 0.000 2.628 325 L HA 0.456 4.797 4.340 0.001 0.000 0.229 325 L C -0.203 176.669 176.870 0.003 0.000 1.137 325 L CA -0.153 54.691 54.840 0.006 0.000 0.909 325 L CB 0.748 42.811 42.059 0.006 0.000 1.137 325 L HN 0.205 nan 8.230 nan 0.000 0.470 326 V N 0.486 120.401 119.914 0.003 0.000 2.789 326 V HA 0.440 4.560 4.120 0.001 0.000 0.311 326 V C -2.095 174.001 176.094 0.003 0.000 1.073 326 V CA -1.619 60.682 62.300 0.001 0.000 0.921 326 V CB 2.859 34.684 31.823 0.004 0.000 1.009 326 V HN -0.050 nan 8.190 nan 0.000 0.426 327 P HA 0.126 nan 4.420 nan 0.000 0.269 327 P C 0.450 177.752 177.300 0.003 0.000 1.215 327 P CA -0.153 62.948 63.100 0.001 0.000 0.780 327 P CB 0.727 32.426 31.700 -0.002 0.000 0.898 328 K N 2.395 122.796 120.400 0.003 0.000 2.127 328 K HA -0.252 4.069 4.320 0.001 0.000 0.208 328 K C 1.832 178.435 176.600 0.005 0.000 1.047 328 K CA 2.070 58.359 56.287 0.003 0.000 0.927 328 K CB -0.763 31.737 32.500 0.001 0.000 0.716 328 K HN 0.472 nan 8.250 nan 0.000 0.450 329 A N 0.083 122.904 122.820 0.002 0.000 2.070 329 A HA -0.093 4.228 4.320 0.001 0.000 0.220 329 A C 1.672 179.263 177.584 0.011 0.000 1.159 329 A CA 1.123 53.160 52.037 0.001 0.000 0.656 329 A CB -0.204 18.792 19.000 -0.006 0.000 0.800 329 A HN 0.286 nan 8.150 nan 0.000 0.453 330 L N -1.155 120.078 121.223 0.016 0.000 2.585 330 L HA 0.192 4.533 4.340 0.001 0.000 0.226 330 L C 1.846 178.758 176.870 0.069 0.000 1.113 330 L CA 0.856 55.718 54.840 0.037 0.000 0.876 330 L CB -0.539 41.528 42.059 0.013 0.000 1.072 330 L HN 0.313 nan 8.230 nan 0.000 0.468 331 E N 0.500 120.726 120.200 0.042 0.000 2.049 331 E HA -0.191 4.159 4.350 0.001 0.000 0.198 331 E C -0.605 176.019 176.600 0.041 0.000 1.007 331 E CA 1.872 58.292 56.400 0.034 0.000 0.809 331 E CB -0.904 28.805 29.700 0.015 0.000 0.749 331 E HN 0.271 nan 8.360 nan 0.000 0.450 332 P HA -0.146 nan 4.420 nan 0.000 0.217 332 P C 0.863 178.184 177.300 0.035 0.000 1.150 332 P CA 1.090 64.203 63.100 0.020 0.000 0.832 332 P CB -0.106 31.598 31.700 0.007 0.000 0.787 333 Y N -0.001 120.287 120.300 -0.019 0.000 2.181 333 Y HA -0.188 4.363 4.550 0.001 0.000 0.288 333 Y C 2.231 178.133 175.900 0.003 0.000 1.146 333 Y CA 1.151 59.253 58.100 0.004 0.000 1.164 333 Y CB -0.858 37.613 38.460 0.020 0.000 0.982 333 Y HN -0.298 nan 8.280 nan 0.000 0.515 334 V N -0.778 119.217 119.914 0.136 0.000 2.332 334 V HA -0.378 3.742 4.120 0.001 0.000 0.248 334 V C 2.237 178.325 176.094 -0.009 0.000 1.055 334 V CA 2.463 64.799 62.300 0.061 0.000 1.038 334 V CB -1.083 30.769 31.823 0.048 0.000 0.651 334 V HN 0.444 nan 8.190 nan 0.000 0.450 335 T N -0.887 113.654 114.554 -0.022 0.000 2.746 335 T HA -0.228 4.123 4.350 0.001 0.000 0.267 335 T C 1.897 176.550 174.700 -0.078 0.000 1.039 335 T CA 1.785 63.860 62.100 -0.042 0.000 1.142 335 T CB -0.188 68.658 68.868 -0.036 0.000 0.866 335 T HN 0.476 nan 8.240 nan 0.000 0.444 336 E N 0.872 120.989 120.200 -0.139 0.000 2.051 336 E HA -0.039 4.311 4.350 0.001 0.000 0.192 336 E C 2.112 178.607 176.600 -0.176 0.000 0.991 336 E CA 1.215 57.493 56.400 -0.203 0.000 0.799 336 E CB -0.255 29.204 29.700 -0.401 0.000 0.748 336 E HN 0.479 nan 8.360 nan 0.000 0.449 337 M N -0.583 118.915 119.600 -0.171 0.000 2.213 337 M HA -0.130 4.350 4.480 0.001 0.000 0.263 337 M C 2.148 178.418 176.300 -0.051 0.000 1.062 337 M CA 1.456 56.703 55.300 -0.089 0.000 1.105 337 M CB -0.084 32.502 32.600 -0.024 0.000 1.385 337 M HN 0.160 nan 8.290 nan 0.000 0.417 338 A N -0.119 122.673 122.820 -0.047 0.000 2.014 338 A HA -0.133 4.187 4.320 0.001 0.000 0.218 338 A C 1.949 179.513 177.584 -0.034 0.000 1.163 338 A CA 1.162 53.180 52.037 -0.032 0.000 0.652 338 A CB -0.370 18.615 19.000 -0.026 0.000 0.808 338 A HN 0.598 nan 8.150 nan 0.000 0.449 339 Q N -1.867 117.906 119.800 -0.045 0.000 2.356 339 Q HA 0.258 4.598 4.340 0.001 0.000 0.205 339 Q C 1.300 177.277 176.000 -0.038 0.000 0.901 339 Q CA 0.350 56.129 55.803 -0.040 0.000 0.938 339 Q CB 0.289 29.000 28.738 -0.044 0.000 1.081 339 Q HN 0.781 nan 8.270 nan 0.000 0.517 340 G N 1.862 110.636 108.800 -0.044 0.000 2.220 340 G HA2 -0.361 3.600 3.960 0.001 0.000 0.269 340 G HA3 -0.361 3.600 3.960 0.001 0.000 0.269 340 G C 0.804 175.678 174.900 -0.044 0.000 0.977 340 G CA 0.974 46.051 45.100 -0.039 0.000 0.634 340 G HN 0.462 nan 8.290 nan 0.000 0.539 341 T N -0.331 114.192 114.554 -0.052 0.000 4.320 341 T HA 0.501 4.852 4.350 0.001 0.000 0.221 341 T C 1.590 176.253 174.700 -0.062 0.000 0.896 341 T CA 0.407 62.480 62.100 -0.045 0.000 0.928 341 T CB 0.443 69.288 68.868 -0.039 0.000 1.369 341 T HN 0.748 nan 8.240 nan 0.000 0.836 342 V N -0.248 119.627 119.914 -0.066 0.000 2.825 342 V HA 0.323 4.444 4.120 0.001 0.000 0.246 342 V C 2.214 178.307 176.094 -0.002 0.000 1.068 342 V CA 0.552 62.801 62.300 -0.085 0.000 1.088 342 V CB -1.192 30.572 31.823 -0.097 0.000 0.733 342 V HN 0.681 nan 8.190 nan 0.000 0.468 343 G N 0.200 108.999 108.800 -0.002 0.000 2.711 343 G HA2 0.369 4.329 3.960 0.001 0.000 0.186 343 G HA3 0.369 4.329 3.960 0.001 0.000 0.186 343 G C 1.323 176.238 174.900 0.023 0.000 1.635 343 G CA 0.633 45.734 45.100 0.002 0.000 1.065 343 G HN 1.179 nan 8.290 nan 0.000 0.545 344 G N -2.535 106.273 108.800 0.012 0.000 2.270 344 G HA2 -0.112 3.848 3.960 0.001 0.000 0.268 344 G HA3 -0.112 3.848 3.960 0.001 0.000 0.268 344 G C 0.620 175.532 174.900 0.020 0.000 0.982 344 G CA 0.967 46.081 45.100 0.023 0.000 0.628 344 G HN 1.953 nan 8.290 nan 0.000 0.544 345 V N 0.297 120.204 119.914 -0.012 0.000 5.169 345 V HA -0.160 3.961 4.120 0.001 0.000 0.354 345 V C 0.978 177.054 176.094 -0.031 0.000 0.683 345 V CA 1.489 63.737 62.300 -0.086 0.000 1.377 345 V CB -2.126 29.647 31.823 -0.083 0.000 1.647 345 V HN 1.726 nan 8.190 nan 0.000 0.461 346 F N 0.000 119.963 119.950 0.022 0.000 2.286 346 F HA 0.000 4.527 4.527 0.001 0.000 0.279 346 F CA 0.000 58.013 58.000 0.021 0.000 1.383 346 F CB 0.000 39.017 39.000 0.028 0.000 1.145 346 F HN 0.000 nan 8.300 nan 0.000 0.574