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 3fke_1_A DATA FIRST_RESID 218 DATA SEQUENCE DISAKDLRNI MYDHLPGFGT AFHQLVQVIC KLGKDSNSLD IIHAEFQASL DATA SEQUENCE AEGDSPQCAL IQITKRVPIF QDAAPPVIHI RSRGDIPRAC QKSLRPVPPS DATA SEQUENCE PKIDRGWVCV FQLQDGKTLG LKI 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 218 D HA 0.000 nan 4.640 nan 0.000 0.175 218 D C 0.000 176.275 176.300 -0.041 0.000 2.045 218 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 218 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 219 I N 1.824 122.355 120.570 -0.066 0.000 2.741 219 I HA 0.051 4.225 4.170 0.008 0.000 0.288 219 I C 0.636 176.714 176.117 -0.065 0.000 1.192 219 I CA 0.597 61.838 61.300 -0.097 0.000 1.426 219 I CB 0.199 38.092 38.000 -0.178 0.000 1.367 219 I HN 0.393 nan 8.210 nan 0.000 0.563 220 S N 5.869 121.534 115.700 -0.059 0.000 2.693 220 S HA 0.532 5.007 4.470 0.008 0.000 0.276 220 S C 1.067 175.639 174.600 -0.048 0.000 1.192 220 S CA -0.229 57.946 58.200 -0.041 0.000 0.994 220 S CB 1.720 64.902 63.200 -0.030 0.000 1.012 220 S HN 0.799 nan 8.310 nan 0.000 0.550 221 A N 1.223 124.022 122.820 -0.036 0.000 1.908 221 A HA -0.108 4.217 4.320 0.008 0.000 0.218 221 A C 2.150 179.697 177.584 -0.062 0.000 1.181 221 A CA 1.897 53.909 52.037 -0.042 0.000 0.627 221 A CB -0.983 18.003 19.000 -0.023 0.000 0.818 221 A HN 0.949 nan 8.150 nan 0.000 0.445 222 K N -0.575 119.797 120.400 -0.046 0.000 2.057 222 K HA -0.188 4.136 4.320 0.008 0.000 0.206 222 K C 1.346 177.907 176.600 -0.065 0.000 1.050 222 K CA 1.582 57.840 56.287 -0.048 0.000 0.935 222 K CB -0.220 32.272 32.500 -0.014 0.000 0.715 222 K HN 0.370 nan 8.250 nan 0.000 0.439 223 D N 0.992 121.358 120.400 -0.057 0.000 2.104 223 D HA -0.192 4.452 4.640 0.008 0.000 0.194 223 D C 1.853 178.102 176.300 -0.085 0.000 0.994 223 D CA 0.955 54.918 54.000 -0.061 0.000 0.830 223 D CB -0.170 40.587 40.800 -0.071 0.000 0.959 223 D HN 0.175 nan 8.370 nan 0.000 0.452 224 L N 0.974 122.133 121.223 -0.106 0.000 2.072 224 L HA -0.026 4.318 4.340 0.008 0.000 0.205 224 L C 2.191 178.939 176.870 -0.203 0.000 1.079 224 L CA 1.411 56.180 54.840 -0.118 0.000 0.752 224 L CB -0.270 41.733 42.059 -0.094 0.000 0.906 224 L HN -0.150 nan 8.230 nan 0.000 0.436 225 R N -0.383 119.962 120.500 -0.259 0.000 2.091 225 R HA -0.165 4.180 4.340 0.008 0.000 0.238 225 R C 1.997 177.932 176.300 -0.608 0.000 1.136 225 R CA 1.581 57.374 56.100 -0.513 0.000 0.959 225 R CB -0.555 29.437 30.300 -0.513 0.000 0.856 225 R HN 0.474 nan 8.270 nan 0.000 0.437 226 N N 0.791 119.322 118.700 -0.282 0.000 2.142 226 N HA -0.106 4.639 4.740 0.008 0.000 0.186 226 N C 1.887 177.412 175.510 0.024 0.000 1.023 226 N CA 1.073 54.085 53.050 -0.065 0.000 0.852 226 N CB -0.203 38.297 38.487 0.021 0.000 0.998 226 N HN 0.205 nan 8.380 nan 0.000 0.424 227 I N 0.876 121.451 120.570 0.007 0.000 2.163 227 I HA -0.275 3.900 4.170 0.008 0.000 0.243 227 I C 2.197 178.430 176.117 0.194 0.000 1.085 227 I CA 1.154 62.529 61.300 0.125 0.000 1.347 227 I CB -0.127 37.965 38.000 0.153 0.000 1.044 227 I HN 0.103 nan 8.210 nan 0.000 0.408 228 M N -1.102 118.456 119.600 -0.070 0.000 2.132 228 M HA -0.198 4.286 4.480 0.008 0.000 0.263 228 M C 2.351 178.758 176.300 0.178 0.000 1.065 228 M CA 1.641 56.845 55.300 -0.159 0.000 1.122 228 M CB -0.445 31.850 32.600 -0.509 0.000 1.365 228 M HN 0.134 nan 8.290 nan 0.000 0.411 229 Y N 0.549 120.889 120.300 0.066 0.000 2.207 229 Y HA -0.259 4.294 4.550 0.005 0.000 0.287 229 Y C 2.199 178.200 175.900 0.168 0.000 1.156 229 Y CA 1.346 59.531 58.100 0.142 0.000 1.182 229 Y CB -1.238 37.378 38.460 0.259 0.000 0.979 229 Y HN 0.322 nan 8.280 nan 0.000 0.521 230 D N -1.297 119.278 120.400 0.291 0.000 2.263 230 D HA -0.150 4.494 4.640 0.008 0.000 0.208 230 D C 1.744 178.044 176.300 -0.000 0.000 0.971 230 D CA 1.103 55.175 54.000 0.119 0.000 0.867 230 D CB -0.115 40.692 40.800 0.011 0.000 0.929 230 D HN 0.370 nan 8.370 nan 0.000 0.492 231 H N -1.082 118.100 119.070 0.188 0.000 2.563 231 H HA 0.189 4.749 4.556 0.007 0.000 0.264 231 H C 0.327 175.712 175.328 0.095 0.000 0.957 231 H CA 0.071 56.208 56.048 0.149 0.000 1.173 231 H CB 0.780 30.677 29.762 0.226 0.000 1.420 231 H HN 0.172 nan 8.280 nan 0.000 0.551 232 L N 3.350 124.684 121.223 0.186 0.000 2.334 232 L HA 0.265 4.609 4.340 0.008 0.000 0.277 232 L C -1.824 175.130 176.870 0.139 0.000 1.075 232 L CA -1.899 52.985 54.840 0.073 0.000 0.804 232 L CB 1.271 43.242 42.059 -0.148 0.000 1.174 232 L HN -0.019 nan 8.230 nan 0.000 0.438 233 P HA 0.343 nan 4.420 nan 0.000 0.279 233 P C 0.107 177.550 177.300 0.239 0.000 1.252 233 P CA 0.162 63.347 63.100 0.142 0.000 0.811 233 P CB 1.318 33.065 31.700 0.079 0.000 1.035 234 G N 0.426 109.343 108.800 0.194 0.000 2.698 234 G HA2 -0.125 3.839 3.960 0.008 0.000 0.233 234 G HA3 -0.125 3.839 3.960 0.008 0.000 0.233 234 G C -1.429 173.601 174.900 0.215 0.000 1.352 234 G CA -0.351 44.858 45.100 0.181 0.000 0.879 234 G HN 0.610 nan 8.290 nan 0.000 0.567 235 F N -0.018 119.804 119.950 -0.214 0.000 2.628 235 F HA 0.577 5.107 4.527 0.005 0.000 0.309 235 F C 0.873 176.351 175.800 -0.536 0.000 1.108 235 F CA 0.819 58.450 58.000 -0.614 0.000 0.971 235 F CB 1.707 40.483 39.000 -0.373 0.000 1.279 235 F HN 2.226 nan 8.300 nan 0.000 0.441 236 G N 2.344 110.354 108.800 -1.316 0.000 2.179 236 G HA2 -0.234 3.730 3.960 0.008 0.000 0.257 236 G HA3 -0.234 3.730 3.960 0.008 0.000 0.257 236 G C 0.199 174.954 174.900 -0.242 0.000 1.010 236 G CA 0.532 45.261 45.100 -0.618 0.000 0.736 236 G HN 1.144 nan 8.290 nan 0.000 0.513 237 T N -3.381 111.138 114.554 -0.058 0.000 2.754 237 T HA 0.684 5.038 4.350 0.008 0.000 0.286 237 T C 1.865 176.642 174.700 0.128 0.000 0.997 237 T CA 0.499 62.685 62.100 0.143 0.000 0.982 237 T CB 1.400 70.457 68.868 0.315 0.000 1.027 237 T HN 1.377 nan 8.240 nan 0.000 0.529 238 A N 0.005 122.855 122.820 0.050 0.000 2.019 238 A HA 0.090 4.414 4.320 0.008 0.000 0.219 238 A C 1.915 179.401 177.584 -0.163 0.000 1.164 238 A CA 1.059 53.044 52.037 -0.087 0.000 0.644 238 A CB -1.183 17.684 19.000 -0.221 0.000 0.805 238 A HN 0.784 nan 8.150 nan 0.000 0.449 239 F N -0.560 119.397 119.950 0.012 0.000 2.206 239 F HA -0.068 4.463 4.527 0.007 0.000 0.298 239 F C 2.308 178.066 175.800 -0.069 0.000 1.090 239 F CA 1.703 59.675 58.000 -0.047 0.000 1.323 239 F CB -0.612 38.338 39.000 -0.083 0.000 1.028 239 F HN 0.330 nan 8.300 nan 0.000 0.492 240 H N -1.247 117.891 119.070 0.112 0.000 2.353 240 H HA -0.181 4.380 4.556 0.008 0.000 0.300 240 H C 2.117 177.498 175.328 0.089 0.000 1.090 240 H CA 1.710 57.785 56.048 0.045 0.000 1.327 240 H CB -0.300 29.261 29.762 -0.335 0.000 1.383 240 H HN 0.117 nan 8.280 nan 0.000 0.508 241 Q N 0.532 120.412 119.800 0.135 0.000 2.084 241 Q HA -0.108 4.237 4.340 0.008 0.000 0.202 241 Q C 2.169 178.198 176.000 0.048 0.000 0.978 241 Q CA 1.005 56.863 55.803 0.092 0.000 0.844 241 Q CB -0.377 28.412 28.738 0.085 0.000 0.898 241 Q HN 0.431 nan 8.270 nan 0.000 0.426 242 L N -0.636 120.586 121.223 -0.002 0.000 2.083 242 L HA -0.106 4.238 4.340 0.008 0.000 0.209 242 L C 2.019 178.882 176.870 -0.013 0.000 1.083 242 L CA 1.430 56.244 54.840 -0.044 0.000 0.752 242 L CB -0.698 41.297 42.059 -0.106 0.000 0.899 242 L HN 0.147 nan 8.230 nan 0.000 0.433 243 V N -0.281 119.656 119.914 0.037 0.000 2.287 243 V HA -0.377 3.748 4.120 0.008 0.000 0.248 243 V C 2.594 178.681 176.094 -0.013 0.000 1.053 243 V CA 2.229 64.522 62.300 -0.012 0.000 1.027 243 V CB -0.702 31.139 31.823 0.029 0.000 0.646 243 V HN 0.582 nan 8.190 nan 0.000 0.447 244 Q N -0.738 119.099 119.800 0.062 0.000 2.050 244 Q HA -0.176 4.169 4.340 0.008 0.000 0.202 244 Q C 2.344 178.365 176.000 0.035 0.000 0.980 244 Q CA 1.899 57.734 55.803 0.053 0.000 0.840 244 Q CB -0.355 28.446 28.738 0.105 0.000 0.898 244 Q HN 0.548 nan 8.270 nan 0.000 0.424 245 V N 0.974 120.907 119.914 0.031 0.000 2.343 245 V HA -0.263 3.861 4.120 0.008 0.000 0.247 245 V C 2.133 178.289 176.094 0.103 0.000 1.051 245 V CA 1.583 63.909 62.300 0.044 0.000 1.036 245 V CB -0.433 31.400 31.823 0.016 0.000 0.654 245 V HN 0.349 nan 8.190 nan 0.000 0.451 246 I N -0.724 119.888 120.570 0.069 0.000 2.179 246 I HA -0.279 3.895 4.170 0.008 0.000 0.242 246 I C 2.515 178.731 176.117 0.165 0.000 1.088 246 I CA 1.574 62.961 61.300 0.145 0.000 1.357 246 I CB -0.404 37.557 38.000 -0.066 0.000 1.051 246 I HN 0.358 nan 8.210 nan 0.000 0.409 247 C N 0.309 119.639 119.300 0.049 0.000 2.440 247 C HA -0.119 4.345 4.460 0.008 0.000 0.278 247 C C 2.797 177.807 174.990 0.033 0.000 1.295 247 C CA 0.697 59.727 59.018 0.019 0.000 1.738 247 C CB -0.707 27.005 27.740 -0.046 0.000 1.987 247 C HN 0.409 nan 8.230 nan 0.000 0.492 248 K N 1.279 121.703 120.400 0.041 0.000 2.001 248 K HA -0.010 4.314 4.320 0.008 0.000 0.208 248 K C 1.786 178.403 176.600 0.028 0.000 1.048 248 K CA 1.566 57.872 56.287 0.031 0.000 0.932 248 K CB -0.706 31.812 32.500 0.030 0.000 0.715 248 K HN 0.413 nan 8.250 nan 0.000 0.437 249 L N -0.195 121.059 121.223 0.052 0.000 2.083 249 L HA -0.069 4.276 4.340 0.008 0.000 0.209 249 L C 2.393 179.238 176.870 -0.041 0.000 1.083 249 L CA 1.429 56.265 54.840 -0.007 0.000 0.752 249 L CB -0.780 41.276 42.059 -0.006 0.000 0.899 249 L HN 0.480 nan 8.230 nan 0.000 0.433 250 G N -0.283 108.539 108.800 0.037 0.000 2.418 250 G HA2 -0.293 3.672 3.960 0.008 0.000 0.217 250 G HA3 -0.293 3.672 3.960 0.008 0.000 0.217 250 G C 1.654 176.554 174.900 -0.000 0.000 1.158 250 G CA 0.769 45.884 45.100 0.025 0.000 0.771 250 G HN 0.268 nan 8.290 nan 0.000 0.545 251 K N 0.264 120.667 120.400 0.004 0.000 2.032 251 K HA -0.136 4.188 4.320 0.008 0.000 0.209 251 K C 1.746 178.338 176.600 -0.013 0.000 1.048 251 K CA 1.670 57.954 56.287 -0.005 0.000 0.927 251 K CB -0.126 32.373 32.500 -0.002 0.000 0.712 251 K HN 0.114 nan 8.250 nan 0.000 0.441 252 D N -0.203 120.186 120.400 -0.019 0.000 2.348 252 D HA -0.025 4.620 4.640 0.008 0.000 0.216 252 D C 0.635 176.913 176.300 -0.037 0.000 0.970 252 D CA 0.696 54.681 54.000 -0.025 0.000 0.889 252 D CB 0.380 41.165 40.800 -0.024 0.000 0.912 252 D HN 0.077 nan 8.370 nan 0.000 0.524 253 S N -0.011 115.660 115.700 -0.049 0.000 2.663 253 S HA 0.081 4.556 4.470 0.008 0.000 0.243 253 S C 0.112 174.687 174.600 -0.040 0.000 1.009 253 S CA -0.526 57.639 58.200 -0.059 0.000 0.988 253 S CB 0.145 63.285 63.200 -0.101 0.000 0.896 253 S HN 0.102 nan 8.310 nan 0.000 0.502 254 N N 1.208 119.893 118.700 -0.026 0.000 2.721 254 N HA -0.146 4.598 4.740 0.008 0.000 0.249 254 N C -0.023 175.483 175.510 -0.008 0.000 1.072 254 N CA 0.962 54.003 53.050 -0.014 0.000 0.710 254 N CB -1.397 37.083 38.487 -0.013 0.000 0.993 254 N HN 0.250 nan 8.380 nan 0.000 0.547 255 S N -0.842 114.855 115.700 -0.006 0.000 2.754 255 S HA 0.299 4.773 4.470 0.008 0.000 0.247 255 S C 1.403 176.028 174.600 0.041 0.000 1.031 255 S CA -0.509 57.697 58.200 0.010 0.000 1.014 255 S CB 0.459 63.652 63.200 -0.011 0.000 0.918 255 S HN 0.288 nan 8.310 nan 0.000 0.519 256 L N 1.304 122.546 121.223 0.033 0.000 2.131 256 L HA -0.116 4.228 4.340 0.008 0.000 0.210 256 L C 2.525 179.438 176.870 0.072 0.000 1.092 256 L CA 1.300 56.166 54.840 0.044 0.000 0.759 256 L CB -0.318 41.747 42.059 0.010 0.000 0.903 256 L HN 0.380 nan 8.230 nan 0.000 0.435 257 D N 0.583 121.019 120.400 0.061 0.000 2.097 257 D HA -0.208 4.436 4.640 0.008 0.000 0.197 257 D C 2.151 178.524 176.300 0.123 0.000 0.984 257 D CA 1.193 55.247 54.000 0.089 0.000 0.826 257 D CB 0.221 41.056 40.800 0.058 0.000 0.973 257 D HN 0.228 nan 8.370 nan 0.000 0.460 258 I N 1.123 121.748 120.570 0.091 0.000 2.315 258 I HA -0.171 4.003 4.170 0.008 0.000 0.248 258 I C 2.285 178.468 176.117 0.111 0.000 1.117 258 I CA 0.759 62.112 61.300 0.089 0.000 1.404 258 I CB -0.307 37.733 38.000 0.067 0.000 1.071 258 I HN 0.052 nan 8.210 nan 0.000 0.419 259 I N -0.102 120.547 120.570 0.131 0.000 2.163 259 I HA -0.360 3.814 4.170 0.008 0.000 0.243 259 I C 2.650 178.864 176.117 0.161 0.000 1.085 259 I CA 1.847 63.235 61.300 0.147 0.000 1.347 259 I CB -0.817 37.274 38.000 0.152 0.000 1.044 259 I HN 0.393 nan 8.210 nan 0.000 0.408 260 H N 1.427 120.540 119.070 0.072 0.000 2.321 260 H HA -0.174 4.387 4.556 0.008 0.000 0.300 260 H C 2.226 177.633 175.328 0.131 0.000 1.087 260 H CA 1.751 57.857 56.048 0.097 0.000 1.319 260 H CB 0.201 29.998 29.762 0.059 0.000 1.379 260 H HN 0.339 nan 8.280 nan 0.000 0.501 261 A N 1.455 124.301 122.820 0.042 0.000 1.908 261 A HA -0.163 4.161 4.320 0.008 0.000 0.218 261 A C 2.349 179.907 177.584 -0.043 0.000 1.181 261 A CA 1.643 53.657 52.037 -0.038 0.000 0.627 261 A CB -0.320 18.702 19.000 0.037 0.000 0.818 261 A HN 0.487 nan 8.150 nan 0.000 0.445 262 E N -1.090 119.123 120.200 0.022 0.000 2.072 262 E HA -0.155 4.199 4.350 0.008 0.000 0.191 262 E C 1.771 178.378 176.600 0.011 0.000 0.985 262 E CA 1.009 57.422 56.400 0.021 0.000 0.801 262 E CB -0.475 29.261 29.700 0.060 0.000 0.750 262 E HN 0.671 nan 8.360 nan 0.000 0.452 263 F N 2.547 122.427 119.950 -0.117 0.000 2.069 263 F HA -0.244 4.289 4.527 0.009 0.000 0.298 263 F C 2.363 178.041 175.800 -0.204 0.000 1.113 263 F CA 1.638 59.547 58.000 -0.150 0.000 1.214 263 F CB -0.113 38.807 39.000 -0.133 0.000 0.978 263 F HN -0.063 nan 8.300 nan 0.000 0.474 264 Q N 0.421 120.070 119.800 -0.251 0.000 2.084 264 Q HA -0.134 4.210 4.340 0.008 0.000 0.202 264 Q C 2.529 178.365 176.000 -0.273 0.000 0.978 264 Q CA 1.525 57.123 55.803 -0.342 0.000 0.844 264 Q CB -1.179 27.368 28.738 -0.317 0.000 0.898 264 Q HN 0.548 nan 8.270 nan 0.000 0.426 265 A N 0.652 123.359 122.820 -0.189 0.000 1.902 265 A HA -0.164 4.161 4.320 0.008 0.000 0.217 265 A C 2.491 179.978 177.584 -0.161 0.000 1.181 265 A CA 1.842 53.796 52.037 -0.139 0.000 0.623 265 A CB -0.561 18.389 19.000 -0.084 0.000 0.818 265 A HN 0.323 nan 8.150 nan 0.000 0.443 266 S N -0.048 115.535 115.700 -0.194 0.000 2.359 266 S HA -0.126 4.349 4.470 0.008 0.000 0.224 266 S C 1.833 176.278 174.600 -0.258 0.000 1.035 266 S CA 1.525 59.603 58.200 -0.202 0.000 1.018 266 S CB -0.511 62.567 63.200 -0.203 0.000 0.876 266 S HN 0.519 nan 8.310 nan 0.000 0.448 267 L N 1.071 122.057 121.223 -0.396 0.000 2.042 267 L HA -0.168 4.177 4.340 0.008 0.000 0.210 267 L C 2.736 179.472 176.870 -0.223 0.000 1.076 267 L CA 1.314 55.928 54.840 -0.377 0.000 0.749 267 L CB -0.700 41.031 42.059 -0.546 0.000 0.893 267 L HN 0.335 nan 8.230 nan 0.000 0.432 268 A N -0.758 121.947 122.820 -0.192 0.000 2.067 268 A HA -0.131 4.193 4.320 0.008 0.000 0.219 268 A C 2.054 179.581 177.584 -0.096 0.000 1.158 268 A CA 1.124 53.087 52.037 -0.122 0.000 0.661 268 A CB -0.213 18.724 19.000 -0.104 0.000 0.801 268 A HN 0.317 nan 8.150 nan 0.000 0.452 269 E N -1.272 118.866 120.200 -0.104 0.000 2.481 269 E HA 0.142 4.497 4.350 0.008 0.000 0.195 269 E C 1.284 177.837 176.600 -0.078 0.000 1.047 269 E CA 0.755 57.106 56.400 -0.080 0.000 0.867 269 E CB -0.058 29.597 29.700 -0.075 0.000 0.858 269 E HN 0.794 nan 8.360 nan 0.000 0.513 270 G N 1.578 110.320 108.800 -0.096 0.000 2.163 270 G HA2 -0.177 3.787 3.960 0.008 0.000 0.213 270 G HA3 -0.177 3.787 3.960 0.008 0.000 0.213 270 G C -0.158 174.686 174.900 -0.094 0.000 0.991 270 G CA -0.081 44.968 45.100 -0.084 0.000 0.653 270 G HN 0.157 nan 8.290 nan 0.000 0.518 271 D N 1.392 121.721 120.400 -0.118 0.000 2.362 271 D HA 0.474 5.119 4.640 0.008 0.000 0.242 271 D C 1.351 177.565 176.300 -0.143 0.000 1.132 271 D CA 0.748 54.677 54.000 -0.119 0.000 0.907 271 D CB 1.236 41.960 40.800 -0.126 0.000 1.195 271 D HN 0.551 nan 8.370 nan 0.000 0.429 272 S N 1.520 117.146 115.700 -0.124 0.000 2.584 272 S HA 0.125 4.599 4.470 0.008 0.000 0.270 272 S C -1.652 172.844 174.600 -0.174 0.000 1.346 272 S CA -0.941 57.178 58.200 -0.134 0.000 1.018 272 S CB 1.172 64.296 63.200 -0.127 0.000 0.899 272 S HN 0.275 nan 8.310 nan 0.000 0.542 273 P HA -0.128 nan 4.420 nan 0.000 0.218 273 P C 1.075 178.314 177.300 -0.101 0.000 1.149 273 P CA 1.219 64.246 63.100 -0.122 0.000 0.817 273 P CB 0.006 31.725 31.700 0.030 0.000 0.785 274 Q N -0.494 119.127 119.800 -0.298 0.000 2.050 274 Q HA -0.135 4.209 4.340 0.008 0.000 0.202 274 Q C 2.554 178.445 176.000 -0.182 0.000 0.980 274 Q CA 1.679 57.131 55.803 -0.585 0.000 0.840 274 Q CB -1.692 26.434 28.738 -1.019 0.000 0.898 274 Q HN 0.268 nan 8.270 nan 0.000 0.424 275 C N 0.237 119.459 119.300 -0.130 0.000 2.425 275 C HA -0.023 4.442 4.460 0.008 0.000 0.277 275 C C 2.732 177.706 174.990 -0.027 0.000 1.280 275 C CA 0.884 59.873 59.018 -0.048 0.000 1.744 275 C CB -1.184 26.516 27.740 -0.066 0.000 1.989 275 C HN 0.589 nan 8.230 nan 0.000 0.491 276 A N 0.355 123.140 122.820 -0.058 0.000 1.908 276 A HA -0.074 4.251 4.320 0.008 0.000 0.218 276 A C 2.206 179.849 177.584 0.098 0.000 1.181 276 A CA 1.874 53.890 52.037 -0.035 0.000 0.627 276 A CB -0.673 18.202 19.000 -0.207 0.000 0.818 276 A HN 0.681 nan 8.150 nan 0.000 0.445 277 L N -0.371 120.944 121.223 0.153 0.000 2.056 277 L HA -0.157 4.188 4.340 0.008 0.000 0.207 277 L C 2.399 179.297 176.870 0.047 0.000 1.078 277 L CA 0.722 55.641 54.840 0.132 0.000 0.749 277 L CB -0.475 41.701 42.059 0.195 0.000 0.901 277 L HN 0.306 nan 8.230 nan 0.000 0.433 278 I N -0.307 120.317 120.570 0.090 0.000 2.226 278 I HA -0.259 3.915 4.170 0.008 0.000 0.245 278 I C 2.644 178.754 176.117 -0.011 0.000 1.100 278 I CA 1.403 62.723 61.300 0.034 0.000 1.374 278 I CB -1.148 36.895 38.000 0.072 0.000 1.057 278 I HN 0.409 nan 8.210 nan 0.000 0.413 279 Q N 0.327 120.128 119.800 0.001 0.000 2.170 279 Q HA -0.106 4.239 4.340 0.008 0.000 0.203 279 Q C 2.415 178.410 176.000 -0.007 0.000 0.976 279 Q CA 1.174 56.975 55.803 -0.004 0.000 0.858 279 Q CB -0.231 28.503 28.738 -0.007 0.000 0.907 279 Q HN 0.531 nan 8.270 nan 0.000 0.433 280 I N 1.016 121.572 120.570 -0.023 0.000 2.208 280 I HA -0.290 3.884 4.170 0.008 0.000 0.245 280 I C 2.447 178.487 176.117 -0.128 0.000 1.097 280 I CA 1.776 63.048 61.300 -0.047 0.000 1.363 280 I CB -0.455 37.495 38.000 -0.084 0.000 1.051 280 I HN 0.285 nan 8.210 nan 0.000 0.413 281 T N -1.947 112.464 114.554 -0.239 0.000 2.962 281 T HA -0.133 4.222 4.350 0.008 0.000 0.270 281 T C 1.711 176.421 174.700 0.016 0.000 1.088 281 T CA 1.009 62.952 62.100 -0.262 0.000 1.127 281 T CB -0.162 68.563 68.868 -0.238 0.000 0.883 281 T HN 0.332 nan 8.240 nan 0.000 0.493 282 K N 0.016 120.429 120.400 0.021 0.000 2.334 282 K HA 0.289 4.613 4.320 0.008 0.000 0.195 282 K C 2.290 178.930 176.600 0.068 0.000 1.045 282 K CA 0.110 56.427 56.287 0.050 0.000 1.004 282 K CB 0.374 32.889 32.500 0.026 0.000 0.837 282 K HN 0.242 nan 8.250 nan 0.000 0.510 283 R N 0.070 120.614 120.500 0.074 0.000 2.373 283 R HA 0.172 4.516 4.340 0.008 0.000 0.221 283 R C -0.295 176.066 176.300 0.102 0.000 0.893 283 R CA -0.046 56.097 56.100 0.071 0.000 1.049 283 R CB 1.156 31.484 30.300 0.047 0.000 1.119 283 R HN -0.145 nan 8.270 nan 0.000 0.535 284 V N 3.099 123.118 119.914 0.176 0.000 2.348 284 V HA 0.162 4.287 4.120 0.008 0.000 0.270 284 V C -1.723 174.478 176.094 0.177 0.000 1.037 284 V CA -1.570 60.853 62.300 0.205 0.000 0.872 284 V CB 1.568 33.584 31.823 0.321 0.000 1.002 284 V HN -0.062 nan 8.190 nan 0.000 0.464 285 P HA -0.201 nan 4.420 nan 0.000 0.218 285 P C 1.731 179.007 177.300 -0.040 0.000 1.146 285 P CA 1.348 64.464 63.100 0.027 0.000 0.813 285 P CB 0.032 31.737 31.700 0.007 0.000 0.778 286 I N -5.722 114.755 120.570 -0.153 0.000 2.530 286 I HA -0.208 3.966 4.170 0.008 0.000 0.257 286 I C 1.319 177.175 176.117 -0.435 0.000 1.179 286 I CA 1.814 62.911 61.300 -0.339 0.000 1.440 286 I CB -0.924 36.779 38.000 -0.496 0.000 1.087 286 I HN -0.178 nan 8.210 nan 0.000 0.440 287 F N 1.120 121.075 119.950 0.008 0.000 2.754 287 F HA 0.262 4.793 4.527 0.007 0.000 0.297 287 F C 1.238 177.046 175.800 0.012 0.000 1.122 287 F CA -0.214 57.792 58.000 0.010 0.000 1.400 287 F CB -0.349 38.658 39.000 0.013 0.000 1.117 287 F HN 0.048 nan 8.300 nan 0.000 0.587 288 Q N 1.330 121.217 119.800 0.145 0.000 2.289 288 Q HA -0.003 4.342 4.340 0.008 0.000 0.273 288 Q C 0.102 176.144 176.000 0.069 0.000 1.029 288 Q CA 0.236 56.101 55.803 0.103 0.000 0.896 288 Q CB 0.215 28.996 28.738 0.071 0.000 1.182 288 Q HN 0.187 nan 8.270 nan 0.000 0.385 289 D N 0.160 120.603 120.400 0.071 0.000 2.882 289 D HA -0.214 4.430 4.640 0.008 0.000 0.229 289 D C -0.636 175.692 176.300 0.046 0.000 1.167 289 D CA 1.113 55.144 54.000 0.053 0.000 0.759 289 D CB -0.536 40.284 40.800 0.033 0.000 1.088 289 D HN 0.640 nan 8.370 nan 0.000 0.425 290 A N -0.063 122.798 122.820 0.067 0.000 2.340 290 A HA 0.668 4.993 4.320 0.008 0.000 0.268 290 A C 0.634 178.254 177.584 0.059 0.000 1.100 290 A CA 0.301 52.369 52.037 0.051 0.000 0.803 290 A CB 1.042 20.075 19.000 0.055 0.000 1.043 290 A HN 0.305 nan 8.150 nan 0.000 0.488 291 A N 3.115 125.951 122.820 0.028 0.000 2.322 291 A HA 0.671 4.995 4.320 0.008 0.000 0.269 291 A C -2.368 175.231 177.584 0.026 0.000 1.094 291 A CA -1.508 50.538 52.037 0.016 0.000 0.807 291 A CB -0.381 18.609 19.000 -0.017 0.000 1.047 291 A HN 0.638 nan 8.150 nan 0.000 0.487 292 P HA 0.225 nan 4.420 nan 0.000 0.269 292 P C -2.535 174.745 177.300 -0.035 0.000 1.209 292 P CA -0.969 62.139 63.100 0.013 0.000 0.776 292 P CB -0.327 31.388 31.700 0.025 0.000 0.876 293 P HA 0.028 nan 4.420 nan 0.000 0.271 293 P C -0.575 176.642 177.300 -0.138 0.000 1.218 293 P CA 0.133 63.189 63.100 -0.074 0.000 0.780 293 P CB 0.424 32.088 31.700 -0.061 0.000 0.901 294 V N 4.569 124.393 119.914 -0.149 0.000 2.432 294 V HA 0.233 4.357 4.120 0.008 0.000 0.275 294 V C 0.716 176.643 176.094 -0.277 0.000 1.043 294 V CA -0.253 61.907 62.300 -0.233 0.000 0.925 294 V CB 0.530 32.205 31.823 -0.246 0.000 0.985 294 V HN 0.370 nan 8.190 nan 0.000 0.466 295 I N 4.930 125.328 120.570 -0.286 0.000 2.359 295 I HA 0.348 4.522 4.170 0.008 0.000 0.284 295 I C -0.269 175.802 176.117 -0.077 0.000 1.018 295 I CA -0.516 60.697 61.300 -0.145 0.000 1.173 295 I CB 0.853 38.798 38.000 -0.092 0.000 1.326 295 I HN 0.642 nan 8.210 nan 0.000 0.462 296 H N 6.851 125.974 119.070 0.088 0.000 2.767 296 H HA 0.472 5.032 4.556 0.007 0.000 0.316 296 H C 0.002 175.395 175.328 0.108 0.000 1.059 296 H CA 0.009 56.111 56.048 0.090 0.000 1.461 296 H CB 0.663 30.457 29.762 0.054 0.000 1.475 296 H HN 0.515 nan 8.280 nan 0.000 0.531 297 I N -0.840 119.859 120.570 0.215 0.000 3.239 297 I HA 0.482 4.657 4.170 0.008 0.000 0.314 297 I C 0.477 176.648 176.117 0.090 0.000 1.126 297 I CA -1.341 60.038 61.300 0.133 0.000 0.973 297 I CB 2.658 40.711 38.000 0.088 0.000 1.252 297 I HN 0.377 nan 8.210 nan 0.000 0.463 298 R N 0.948 121.477 120.500 0.048 0.000 2.048 298 R HA 0.152 4.497 4.340 0.008 0.000 0.224 298 R C 0.738 177.048 176.300 0.017 0.000 1.163 298 R CA 1.450 57.569 56.100 0.032 0.000 0.956 298 R CB -0.119 30.192 30.300 0.019 0.000 0.849 298 R HN 0.885 nan 8.270 nan 0.000 0.435 299 S N -1.184 114.513 115.700 -0.006 0.000 2.704 299 S HA 0.296 4.770 4.470 0.008 0.000 0.296 299 S C 0.407 174.974 174.600 -0.056 0.000 1.138 299 S CA -0.920 57.268 58.200 -0.020 0.000 0.875 299 S CB 2.518 65.708 63.200 -0.017 0.000 1.151 299 S HN 0.137 nan 8.310 nan 0.000 0.500 300 R N -0.238 120.227 120.500 -0.058 0.000 2.237 300 R HA 0.038 4.383 4.340 0.008 0.000 0.219 300 R C 1.795 178.026 176.300 -0.115 0.000 1.080 300 R CA 1.227 57.269 56.100 -0.097 0.000 0.995 300 R CB -0.962 29.301 30.300 -0.062 0.000 0.875 300 R HN 0.864 nan 8.270 nan 0.000 0.462 301 G N -0.414 108.338 108.800 -0.081 0.000 2.744 301 G HA2 -0.139 3.826 3.960 0.008 0.000 0.211 301 G HA3 -0.139 3.826 3.960 0.008 0.000 0.211 301 G C 0.676 175.526 174.900 -0.084 0.000 1.143 301 G CA 0.147 45.203 45.100 -0.073 0.000 0.788 301 G HN 0.287 nan 8.290 nan 0.000 0.534 302 D N 0.439 120.778 120.400 -0.102 0.000 2.347 302 D HA 0.032 4.676 4.640 0.008 0.000 0.215 302 D C 0.912 177.110 176.300 -0.171 0.000 0.976 302 D CA 0.274 54.214 54.000 -0.100 0.000 0.884 302 D CB 0.520 41.279 40.800 -0.068 0.000 0.915 302 D HN 0.312 nan 8.370 nan 0.000 0.526 303 I N 2.149 122.558 120.570 -0.268 0.000 2.365 303 I HA 0.158 4.333 4.170 0.008 0.000 0.291 303 I C -2.145 173.858 176.117 -0.189 0.000 1.004 303 I CA -2.067 59.014 61.300 -0.364 0.000 1.311 303 I CB 1.150 38.803 38.000 -0.579 0.000 1.401 303 I HN -0.379 nan 8.210 nan 0.000 0.491 304 P HA 0.033 nan 4.420 nan 0.000 0.267 304 P C 0.641 177.896 177.300 -0.076 0.000 1.200 304 P CA -0.166 62.879 63.100 -0.091 0.000 0.772 304 P CB 0.579 32.218 31.700 -0.101 0.000 0.855 305 R N 3.220 123.688 120.500 -0.053 0.000 2.134 305 R HA -0.275 4.070 4.340 0.008 0.000 0.248 305 R C 1.708 177.990 176.300 -0.030 0.000 1.143 305 R CA 2.353 58.431 56.100 -0.037 0.000 0.957 305 R CB -0.891 29.396 30.300 -0.022 0.000 0.867 305 R HN 0.569 nan 8.270 nan 0.000 0.441 306 A N -0.800 122.002 122.820 -0.030 0.000 2.168 306 A HA -0.067 4.257 4.320 0.008 0.000 0.215 306 A C 2.048 179.629 177.584 -0.004 0.000 1.152 306 A CA 1.074 53.104 52.037 -0.011 0.000 0.716 306 A CB -0.310 18.684 19.000 -0.010 0.000 0.794 306 A HN 0.569 nan 8.150 nan 0.000 0.465 307 C N -0.771 118.518 119.300 -0.018 0.000 2.673 307 C HA 0.065 4.530 4.460 0.008 0.000 0.264 307 C C 2.533 177.519 174.990 -0.007 0.000 1.304 307 C CA 0.120 59.135 59.018 -0.004 0.000 1.727 307 C CB -0.628 27.117 27.740 0.007 0.000 1.932 307 C HN 0.584 nan 8.230 nan 0.000 0.563 308 Q N 1.404 121.190 119.800 -0.022 0.000 2.084 308 Q HA -0.145 4.199 4.340 0.008 0.000 0.202 308 Q C 1.813 177.811 176.000 -0.004 0.000 0.978 308 Q CA 1.297 57.086 55.803 -0.023 0.000 0.844 308 Q CB -0.246 28.474 28.738 -0.030 0.000 0.898 308 Q HN 0.666 nan 8.270 nan 0.000 0.426 309 K N 0.079 120.478 120.400 -0.001 0.000 2.525 309 K HA 0.072 4.397 4.320 0.008 0.000 0.192 309 K C 1.414 178.014 176.600 0.000 0.000 1.029 309 K CA 0.229 56.517 56.287 0.002 0.000 1.029 309 K CB 0.320 32.821 32.500 0.002 0.000 0.814 309 K HN -0.053 nan 8.250 nan 0.000 0.503 310 S N 0.716 116.415 115.700 -0.002 0.000 2.577 310 S HA 0.179 4.653 4.470 0.008 0.000 0.219 310 S C 0.303 174.912 174.600 0.014 0.000 0.962 310 S CA -0.185 58.002 58.200 -0.022 0.000 0.921 310 S CB 0.149 63.321 63.200 -0.048 0.000 0.789 310 S HN 0.146 nan 8.310 nan 0.000 0.497 311 L N 2.778 124.032 121.223 0.053 0.000 2.326 311 L HA 0.469 4.813 4.340 0.008 0.000 0.278 311 L C 0.414 177.356 176.870 0.120 0.000 1.092 311 L CA -0.236 54.670 54.840 0.111 0.000 0.810 311 L CB 0.467 42.584 42.059 0.095 0.000 1.153 311 L HN 0.023 nan 8.230 nan 0.000 0.439 312 R N 2.271 122.889 120.500 0.197 0.000 2.774 312 R HA 0.503 4.847 4.340 0.008 0.000 0.272 312 R C -2.687 173.730 176.300 0.196 0.000 1.000 312 R CA -2.406 53.825 56.100 0.218 0.000 0.906 312 R CB 1.211 31.723 30.300 0.353 0.000 1.227 312 R HN 0.211 nan 8.270 nan 0.000 0.468 313 P HA 0.017 nan 4.420 nan 0.000 0.267 313 P C -0.265 177.025 177.300 -0.016 0.000 1.200 313 P CA -0.191 62.944 63.100 0.057 0.000 0.772 313 P CB 0.412 32.134 31.700 0.037 0.000 0.855 314 V N 5.379 125.234 119.914 -0.099 0.000 2.508 314 V HA 0.182 4.306 4.120 0.008 0.000 0.281 314 V C -1.213 174.682 176.094 -0.331 0.000 1.041 314 V CA -0.933 61.195 62.300 -0.286 0.000 1.016 314 V CB 0.061 31.764 31.823 -0.201 0.000 0.984 314 V HN 0.657 nan 8.190 nan 0.000 0.478 315 P HA 0.450 nan 4.420 nan 0.000 0.279 315 P C -2.836 174.281 177.300 -0.305 0.000 1.276 315 P CA -1.939 60.935 63.100 -0.375 0.000 0.801 315 P CB -0.012 31.411 31.700 -0.462 0.000 1.127 316 P HA 0.122 nan 4.420 nan 0.000 0.275 316 P C -0.354 176.845 177.300 -0.169 0.000 1.227 316 P CA 0.144 63.154 63.100 -0.150 0.000 0.781 316 P CB 0.072 31.718 31.700 -0.090 0.000 0.906 317 S N 0.861 116.471 115.700 -0.149 0.000 3.608 317 S HA -0.105 4.370 4.470 0.008 0.000 0.382 317 S C -1.856 172.646 174.600 -0.163 0.000 0.945 317 S CA -0.073 58.054 58.200 -0.122 0.000 1.256 317 S CB -1.949 61.209 63.200 -0.069 0.000 0.913 317 S HN 0.550 nan 8.310 nan 0.000 0.518 318 P HA 0.370 nan 4.420 nan 0.000 0.271 318 P C -0.392 176.868 177.300 -0.067 0.000 1.218 318 P CA -0.016 62.862 63.100 -0.369 0.000 0.780 318 P CB 0.650 31.995 31.700 -0.591 0.000 0.901 319 K N 2.700 123.172 120.400 0.121 0.000 2.443 319 K HA 0.339 4.664 4.320 0.008 0.000 0.252 319 K C 1.411 178.140 176.600 0.216 0.000 0.933 319 K CA -0.955 55.420 56.287 0.147 0.000 0.792 319 K CB 2.070 34.642 32.500 0.120 0.000 1.185 319 K HN 0.326 nan 8.250 nan 0.000 0.425 320 I N 0.955 121.619 120.570 0.157 0.000 2.194 320 I HA -0.339 3.835 4.170 0.008 0.000 0.246 320 I C 1.445 177.606 176.117 0.073 0.000 1.093 320 I CA 1.796 63.168 61.300 0.120 0.000 1.355 320 I CB -0.138 37.948 38.000 0.144 0.000 1.046 320 I HN 0.644 nan 8.210 nan 0.000 0.413 321 D N 0.272 120.727 120.400 0.093 0.000 2.352 321 D HA -0.109 4.536 4.640 0.008 0.000 0.232 321 D C 1.619 177.949 176.300 0.050 0.000 1.055 321 D CA 0.415 54.449 54.000 0.058 0.000 0.891 321 D CB -0.169 40.679 40.800 0.080 0.000 0.897 321 D HN 0.218 nan 8.370 nan 0.000 0.529 322 R N -0.485 120.065 120.500 0.083 0.000 2.472 322 R HA 0.348 4.693 4.340 0.008 0.000 0.279 322 R C 1.122 177.391 176.300 -0.052 0.000 0.953 322 R CA 0.435 56.579 56.100 0.074 0.000 1.088 322 R CB 0.692 31.104 30.300 0.188 0.000 1.197 322 R HN 0.324 nan 8.270 nan 0.000 0.536 323 G N 0.401 109.137 108.800 -0.107 0.000 2.163 323 G HA2 -0.212 3.752 3.960 0.008 0.000 0.213 323 G HA3 -0.212 3.752 3.960 0.008 0.000 0.213 323 G C -0.549 174.089 174.900 -0.436 0.000 0.991 323 G CA -0.485 44.439 45.100 -0.294 0.000 0.653 323 G HN 0.275 nan 8.290 nan 0.000 0.518 324 W N 1.076 122.336 121.300 -0.065 0.000 2.422 324 W HA 0.559 5.223 4.660 0.007 0.000 0.349 324 W C 1.331 177.795 176.519 -0.091 0.000 1.062 324 W CA -0.584 56.717 57.345 -0.072 0.000 1.497 324 W CB 0.909 30.337 29.460 -0.054 0.000 1.407 324 W HN -0.025 nan 8.180 nan 0.000 0.393 325 V N 2.676 122.589 119.914 -0.003 0.000 2.358 325 V HA -0.198 3.927 4.120 0.008 0.000 0.246 325 V C 1.074 177.132 176.094 -0.060 0.000 1.047 325 V CA 1.494 63.757 62.300 -0.061 0.000 1.035 325 V CB -0.809 30.940 31.823 -0.123 0.000 0.658 325 V HN 0.731 nan 8.190 nan 0.000 0.452 326 C N -3.309 115.934 119.300 -0.095 0.000 3.306 326 C HA 0.747 5.211 4.460 0.008 0.000 0.335 326 C C -0.964 173.876 174.990 -0.251 0.000 1.382 326 C CA -1.058 57.820 59.018 -0.233 0.000 1.254 326 C CB 1.169 28.641 27.740 -0.447 0.000 1.555 326 C HN -0.085 nan 8.230 nan 0.000 0.463 327 V N 1.560 121.294 119.914 -0.300 0.000 2.409 327 V HA 0.517 4.642 4.120 0.008 0.000 0.291 327 V C -0.689 175.216 176.094 -0.315 0.000 1.020 327 V CA -0.015 62.155 62.300 -0.217 0.000 0.848 327 V CB 1.294 33.039 31.823 -0.130 0.000 0.990 327 V HN 0.746 nan 8.190 nan 0.000 0.430 328 F N 3.285 123.224 119.950 -0.017 0.000 2.404 328 F HA 0.508 5.039 4.527 0.006 0.000 0.345 328 F C 0.453 176.233 175.800 -0.033 0.000 1.110 328 F CA -0.151 57.831 58.000 -0.030 0.000 1.130 328 F CB 1.279 40.278 39.000 -0.002 0.000 1.129 328 F HN 0.435 nan 8.300 nan 0.000 0.500 329 Q N 3.871 123.747 119.800 0.126 0.000 2.348 329 Q HA 0.499 4.844 4.340 0.008 0.000 0.265 329 Q C -1.480 174.611 176.000 0.152 0.000 0.998 329 Q CA -0.870 54.995 55.803 0.103 0.000 0.831 329 Q CB 1.019 29.793 28.738 0.059 0.000 1.251 329 Q HN 0.557 nan 8.270 nan 0.000 0.456 330 L N 3.038 124.331 121.223 0.117 0.000 2.421 330 L HA 0.201 4.546 4.340 0.008 0.000 0.263 330 L C 1.286 178.208 176.870 0.087 0.000 1.122 330 L CA 0.204 55.098 54.840 0.090 0.000 0.804 330 L CB 0.794 42.885 42.059 0.054 0.000 1.150 330 L HN 0.758 nan 8.230 nan 0.000 0.457 331 Q N 0.747 120.587 119.800 0.067 0.000 2.226 331 Q HA -0.194 4.150 4.340 0.008 0.000 0.204 331 Q C 1.048 177.070 176.000 0.038 0.000 0.975 331 Q CA 1.679 57.513 55.803 0.051 0.000 0.866 331 Q CB 0.014 28.773 28.738 0.034 0.000 0.915 331 Q HN 0.769 nan 8.270 nan 0.000 0.440 332 D N -2.258 118.162 120.400 0.034 0.000 2.349 332 D HA 0.060 4.705 4.640 0.008 0.000 0.224 332 D C 1.085 177.402 176.300 0.029 0.000 1.029 332 D CA 0.823 54.838 54.000 0.025 0.000 0.879 332 D CB 0.018 40.830 40.800 0.019 0.000 0.906 332 D HN 0.350 nan 8.370 nan 0.000 0.528 333 G N 0.116 108.941 108.800 0.041 0.000 2.232 333 G HA2 -0.284 3.681 3.960 0.008 0.000 0.226 333 G HA3 -0.284 3.681 3.960 0.008 0.000 0.226 333 G C 0.249 175.174 174.900 0.042 0.000 0.996 333 G CA -0.019 45.106 45.100 0.042 0.000 0.626 333 G HN 0.454 nan 8.290 nan 0.000 0.509 334 K N 1.636 122.060 120.400 0.040 0.000 2.469 334 K HA 0.444 4.768 4.320 0.008 0.000 0.274 334 K C 0.536 177.168 176.600 0.052 0.000 0.983 334 K CA 1.132 57.442 56.287 0.039 0.000 0.974 334 K CB 0.478 32.999 32.500 0.035 0.000 0.913 334 K HN 0.466 nan 8.250 nan 0.000 0.493 335 T N 0.111 114.692 114.554 0.046 0.000 2.886 335 T HA 0.610 4.964 4.350 0.008 0.000 0.292 335 T C -0.641 174.100 174.700 0.068 0.000 1.012 335 T CA -1.008 61.124 62.100 0.054 0.000 0.982 335 T CB 0.658 69.537 68.868 0.018 0.000 1.018 335 T HN 0.330 nan 8.240 nan 0.000 0.451 336 L N 2.328 123.624 121.223 0.121 0.000 2.410 336 L HA 0.744 5.088 4.340 0.008 0.000 0.270 336 L C 0.613 177.604 176.870 0.202 0.000 0.983 336 L CA -1.064 53.871 54.840 0.159 0.000 0.822 336 L CB 2.360 44.532 42.059 0.189 0.000 1.285 336 L HN 1.015 nan 8.230 nan 0.000 0.409 337 G N 2.162 111.094 108.800 0.220 0.000 2.377 337 G HA2 0.523 4.487 3.960 0.008 0.000 0.299 337 G HA3 0.523 4.487 3.960 0.008 0.000 0.299 337 G C -1.231 173.902 174.900 0.388 0.000 1.150 337 G CA -0.428 44.871 45.100 0.332 0.000 0.847 337 G HN 0.373 nan 8.290 nan 0.000 0.501 338 L N 1.569 122.946 121.223 0.257 0.000 2.257 338 L HA 0.638 4.983 4.340 0.008 0.000 0.290 338 L C -0.062 176.766 176.870 -0.070 0.000 1.044 338 L CA -0.834 54.082 54.840 0.127 0.000 0.810 338 L CB 1.183 43.309 42.059 0.111 0.000 1.193 338 L HN 0.374 nan 8.230 nan 0.000 0.425 339 K N 5.119 125.363 120.400 -0.259 0.000 2.244 339 K HA 0.681 5.006 4.320 0.008 0.000 0.260 339 K C -1.059 175.279 176.600 -0.436 0.000 0.951 339 K CA -0.316 55.599 56.287 -0.621 0.000 0.826 339 K CB 0.991 32.933 32.500 -0.929 0.000 1.108 339 K HN 0.627 nan 8.250 nan 0.000 0.433 340 I N 0.000 120.287 120.570 -0.471 0.000 2.984 340 I HA 0.000 4.175 4.170 0.008 0.000 0.288 340 I CA 0.000 61.071 61.300 -0.382 0.000 1.566 340 I CB 0.000 37.698 38.000 -0.503 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494