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 1s3n_1_B DATA FIRST_RESID 201 DATA SEQUENCE MKIGIMSDTH DHLPNIRKAI EIFNDENVET VIHCGDFVSL FVIKEFENLN DATA SEQUENCE ANIIATYGNN DGERCKLKEW LKDINEENII DDFISVEIDD LKFFITHGHH DATA SEQUENCE QSVLEMAIKS GLYDVVIYGH THERVFEEVD DVLVINPGEC CGYLTGIPTI DATA SEQUENCE GILDTEKKEY REIVL 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.318 176.300 0.031 0.000 1.140 201 M CA 0.000 55.313 55.300 0.023 0.000 0.988 201 M CB 0.000 32.618 32.600 0.030 0.000 1.302 202 K N 1.876 122.289 120.400 0.022 0.000 2.211 202 K HA 0.679 4.998 4.320 -0.001 0.000 0.275 202 K C -0.345 176.254 176.600 -0.002 0.000 1.024 202 K CA -0.173 56.132 56.287 0.029 0.000 0.887 202 K CB 1.920 34.442 32.500 0.036 0.000 1.084 202 K HN 0.146 nan 8.250 nan 0.000 0.463 203 I N 1.909 122.487 120.570 0.014 0.000 2.377 203 I HA 0.232 4.402 4.170 -0.001 0.000 0.293 203 I C 0.695 176.778 176.117 -0.056 0.000 0.987 203 I CA -0.711 60.562 61.300 -0.044 0.000 1.185 203 I CB 1.803 39.790 38.000 -0.021 0.000 1.341 203 I HN 0.649 nan 8.210 nan 0.000 0.455 204 G N 6.918 115.558 108.800 -0.267 0.000 2.395 204 G HA2 0.697 4.656 3.960 -0.001 0.000 0.283 204 G HA3 0.697 4.656 3.960 -0.001 0.000 0.283 204 G C -0.625 174.143 174.900 -0.219 0.000 1.178 204 G CA -0.379 44.432 45.100 -0.481 0.000 0.837 204 G HN 0.511 nan 8.290 nan 0.000 0.518 205 I N 1.790 122.414 120.570 0.090 0.000 2.647 205 I HA 0.603 4.773 4.170 -0.001 0.000 0.295 205 I C 0.072 176.291 176.117 0.169 0.000 1.078 205 I CA -0.734 60.627 61.300 0.102 0.000 1.048 205 I CB 2.277 40.359 38.000 0.136 0.000 1.239 205 I HN 0.641 nan 8.210 nan 0.000 0.421 206 M N 3.354 122.957 119.600 0.004 0.000 2.833 206 M HA 0.768 5.247 4.480 -0.001 0.000 0.270 206 M C -1.486 174.573 176.300 -0.400 0.000 1.209 206 M CA -0.462 54.772 55.300 -0.110 0.000 0.826 206 M CB 2.497 35.102 32.600 0.007 0.000 1.657 206 M HN 0.503 nan 8.290 nan 0.000 0.492 207 S N -0.615 114.796 115.700 -0.481 0.000 2.595 207 S HA 0.451 4.921 4.470 -0.001 0.000 0.270 207 S C -1.832 172.539 174.600 -0.382 0.000 1.145 207 S CA 0.059 57.938 58.200 -0.535 0.000 0.825 207 S CB 1.444 64.486 63.200 -0.264 0.000 1.107 207 S HN 1.052 nan 8.310 nan 0.000 0.461 208 D N 1.230 121.481 120.400 -0.249 0.000 2.803 208 D HA -0.133 4.506 4.640 -0.001 0.000 0.233 208 D C 1.052 177.285 176.300 -0.113 0.000 1.182 208 D CA 1.287 55.192 54.000 -0.159 0.000 0.726 208 D CB -1.050 39.638 40.800 -0.187 0.000 0.987 208 D HN 0.631 nan 8.370 nan 0.000 0.412 209 T N -3.321 111.152 114.554 -0.135 0.000 3.085 209 T HA -0.158 4.192 4.350 -0.001 0.000 0.263 209 T C 0.836 175.602 174.700 0.109 0.000 1.127 209 T CA 0.161 62.263 62.100 0.004 0.000 1.103 209 T CB -0.026 68.927 68.868 0.143 0.000 0.921 209 T HN 0.552 nan 8.240 nan 0.000 0.510 210 H N 2.579 121.742 119.070 0.155 0.000 2.207 210 H HA -0.165 4.391 4.556 -0.001 0.000 0.325 210 H C 0.169 175.673 175.328 0.294 0.000 0.959 210 H CA 0.980 57.173 56.048 0.241 0.000 1.085 210 H CB -1.733 28.245 29.762 0.360 0.000 1.582 210 H HN 0.474 nan 8.280 nan 0.000 0.361 211 D N -1.753 118.806 120.400 0.264 0.000 3.067 211 D HA -0.251 4.389 4.640 -0.001 0.000 0.216 211 D C 0.453 176.979 176.300 0.377 0.000 1.162 211 D CA 1.582 55.781 54.000 0.332 0.000 0.960 211 D CB -1.712 39.286 40.800 0.330 0.000 1.129 211 D HN 0.842 nan 8.370 nan 0.000 0.408 212 H N 0.510 119.705 119.070 0.209 0.000 3.291 212 H HA 0.099 4.655 4.556 -0.001 0.000 0.256 212 H C 1.514 176.890 175.328 0.079 0.000 1.315 212 H CA -0.758 55.358 56.048 0.115 0.000 1.521 212 H CB 0.053 29.776 29.762 -0.064 0.000 1.621 212 H HN -0.105 nan 8.280 nan 0.000 0.498 213 L N 7.057 128.415 121.223 0.224 0.000 2.013 213 L HA -0.114 4.226 4.340 -0.001 0.000 0.212 213 L C -0.634 176.319 176.870 0.138 0.000 1.073 213 L CA 1.433 56.363 54.840 0.150 0.000 0.753 213 L CB -1.464 40.631 42.059 0.060 0.000 0.890 213 L HN 0.630 nan 8.230 nan 0.000 0.432 214 P HA -0.118 nan 4.420 nan 0.000 0.213 214 P C 1.248 178.604 177.300 0.093 0.000 1.170 214 P CA 1.364 64.556 63.100 0.152 0.000 0.898 214 P CB -0.033 31.783 31.700 0.193 0.000 0.787 215 N N -0.862 117.885 118.700 0.078 0.000 2.309 215 N HA -0.084 4.656 4.740 -0.001 0.000 0.182 215 N C 1.788 177.218 175.510 -0.133 0.000 1.018 215 N CA 0.863 53.792 53.050 -0.201 0.000 0.876 215 N CB -0.847 37.272 38.487 -0.614 0.000 0.972 215 N HN 0.187 nan 8.380 nan 0.000 0.434 216 I N 0.846 121.388 120.570 -0.047 0.000 2.179 216 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 216 I C 2.280 178.325 176.117 -0.120 0.000 1.088 216 I CA 1.098 62.361 61.300 -0.062 0.000 1.357 216 I CB 0.006 37.991 38.000 -0.025 0.000 1.051 216 I HN 0.052 nan 8.210 nan 0.000 0.409 217 R N 0.663 121.111 120.500 -0.087 0.000 2.073 217 R HA -0.155 4.185 4.340 -0.001 0.000 0.234 217 R C 2.260 178.505 176.300 -0.092 0.000 1.134 217 R CA 1.349 57.396 56.100 -0.089 0.000 0.952 217 R CB -0.241 30.028 30.300 -0.052 0.000 0.850 217 R HN 0.239 nan 8.270 nan 0.000 0.433 218 K N -0.052 120.292 120.400 -0.094 0.000 2.160 218 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 218 K C 1.995 178.486 176.600 -0.181 0.000 1.047 218 K CA 1.458 57.674 56.287 -0.118 0.000 0.930 218 K CB -0.083 32.345 32.500 -0.120 0.000 0.720 218 K HN 0.210 nan 8.250 nan 0.000 0.450 219 A N 0.979 123.674 122.820 -0.208 0.000 1.935 219 A HA -0.005 4.315 4.320 -0.001 0.000 0.214 219 A C 1.986 179.408 177.584 -0.269 0.000 1.178 219 A CA 0.653 52.477 52.037 -0.354 0.000 0.640 219 A CB -0.267 18.570 19.000 -0.273 0.000 0.825 219 A HN 0.132 nan 8.150 nan 0.000 0.447 220 I N -0.146 120.380 120.570 -0.073 0.000 2.454 220 I HA -0.229 3.941 4.170 -0.001 0.000 0.254 220 I C 2.341 178.484 176.117 0.042 0.000 1.156 220 I CA 1.229 62.564 61.300 0.059 0.000 1.433 220 I CB -0.301 37.673 38.000 -0.043 0.000 1.082 220 I HN 0.457 nan 8.210 nan 0.000 0.432 221 E N 0.999 121.176 120.200 -0.039 0.000 2.042 221 E HA -0.103 4.247 4.350 -0.001 0.000 0.189 221 E C 2.349 178.929 176.600 -0.034 0.000 0.974 221 E CA 0.911 57.296 56.400 -0.026 0.000 0.806 221 E CB -0.001 29.671 29.700 -0.047 0.000 0.769 221 E HN 0.406 nan 8.360 nan 0.000 0.451 222 I N 0.905 121.400 120.570 -0.124 0.000 2.194 222 I HA -0.300 3.869 4.170 -0.001 0.000 0.246 222 I C 2.156 178.239 176.117 -0.056 0.000 1.093 222 I CA 1.168 62.374 61.300 -0.156 0.000 1.355 222 I CB -0.247 37.565 38.000 -0.315 0.000 1.046 222 I HN 0.045 nan 8.210 nan 0.000 0.413 223 F N 1.213 121.163 119.950 -0.001 0.000 2.084 223 F HA -0.191 4.335 4.527 -0.001 0.000 0.296 223 F C 2.447 178.255 175.800 0.013 0.000 1.111 223 F CA 1.196 59.204 58.000 0.013 0.000 1.224 223 F CB -1.312 37.712 39.000 0.040 0.000 0.991 223 F HN 0.103 nan 8.300 nan 0.000 0.471 224 N N 0.687 119.520 118.700 0.221 0.000 2.011 224 N HA -0.203 4.537 4.740 -0.001 0.000 0.199 224 N C 1.233 176.794 175.510 0.085 0.000 1.047 224 N CA 1.792 54.916 53.050 0.124 0.000 0.863 224 N CB -0.980 37.559 38.487 0.086 0.000 1.056 224 N HN 0.231 nan 8.380 nan 0.000 0.427 225 D N 1.235 121.671 120.400 0.060 0.000 2.421 225 D HA -0.093 4.546 4.640 -0.001 0.000 0.223 225 D C 0.355 176.680 176.300 0.041 0.000 0.979 225 D CA 0.949 54.970 54.000 0.035 0.000 0.959 225 D CB 0.017 40.824 40.800 0.011 0.000 0.874 225 D HN 0.530 nan 8.370 nan 0.000 0.513 226 E N -0.818 119.424 120.200 0.069 0.000 2.428 226 E HA 0.144 4.493 4.350 -0.001 0.000 0.259 226 E C 0.871 177.507 176.600 0.059 0.000 0.930 226 E CA -0.870 55.569 56.400 0.064 0.000 0.823 226 E CB 1.012 30.764 29.700 0.088 0.000 1.403 226 E HN -0.242 nan 8.360 nan 0.000 0.415 227 N N 0.243 118.971 118.700 0.047 0.000 2.009 227 N HA -0.123 4.616 4.740 -0.001 0.000 0.195 227 N C -0.026 175.501 175.510 0.029 0.000 1.076 227 N CA 1.204 54.273 53.050 0.032 0.000 0.863 227 N CB -0.290 38.212 38.487 0.026 0.000 1.062 227 N HN 0.262 nan 8.380 nan 0.000 0.425 228 V N 1.835 121.761 119.914 0.021 0.000 4.760 228 V HA -0.220 3.900 4.120 -0.001 0.000 0.419 228 V C 1.364 177.432 176.094 -0.044 0.000 0.686 228 V CA 1.237 63.520 62.300 -0.028 0.000 1.642 228 V CB -1.048 30.758 31.823 -0.028 0.000 1.965 228 V HN 0.660 nan 8.190 nan 0.000 0.481 229 E N 3.168 123.336 120.200 -0.054 0.000 2.086 229 E HA 0.050 4.399 4.350 -0.001 0.000 0.190 229 E C 0.854 177.408 176.600 -0.077 0.000 0.975 229 E CA 0.961 57.331 56.400 -0.050 0.000 0.813 229 E CB 0.306 29.981 29.700 -0.041 0.000 0.768 229 E HN 0.974 nan 8.360 nan 0.000 0.457 230 T N -1.628 112.856 114.554 -0.117 0.000 2.883 230 T HA 0.592 4.942 4.350 -0.001 0.000 0.296 230 T C -0.899 173.670 174.700 -0.219 0.000 1.117 230 T CA -0.935 61.080 62.100 -0.141 0.000 1.006 230 T CB 2.292 71.079 68.868 -0.135 0.000 1.191 230 T HN -0.038 nan 8.240 nan 0.000 0.508 231 V N 2.141 121.925 119.914 -0.217 0.000 2.483 231 V HA 0.463 4.582 4.120 -0.001 0.000 0.297 231 V C -0.356 175.640 176.094 -0.164 0.000 1.027 231 V CA -0.857 61.268 62.300 -0.291 0.000 0.855 231 V CB 1.404 33.024 31.823 -0.337 0.000 0.995 231 V HN 0.866 nan 8.190 nan 0.000 0.424 232 I N 5.146 125.634 120.570 -0.136 0.000 2.365 232 I HA 0.395 4.564 4.170 -0.001 0.000 0.291 232 I C -0.305 175.796 176.117 -0.026 0.000 1.004 232 I CA -0.258 61.000 61.300 -0.070 0.000 1.311 232 I CB 0.765 38.736 38.000 -0.048 0.000 1.401 232 I HN 0.609 nan 8.210 nan 0.000 0.491 233 H N 6.583 125.577 119.070 -0.126 0.000 3.078 233 H HA 0.259 4.814 4.556 -0.001 0.000 0.319 233 H C -0.115 175.097 175.328 -0.193 0.000 0.995 233 H CA -0.963 54.973 56.048 -0.187 0.000 1.417 233 H CB 1.448 31.028 29.762 -0.302 0.000 1.598 233 H HN 0.817 nan 8.280 nan 0.000 0.515 234 C N 2.295 121.604 119.300 0.015 0.000 2.673 234 C HA 0.423 4.883 4.460 -0.001 0.000 0.264 234 C C 1.824 176.943 174.990 0.214 0.000 1.304 234 C CA 0.039 59.117 59.018 0.099 0.000 1.727 234 C CB -0.846 26.938 27.740 0.073 0.000 1.932 234 C HN 0.737 nan 8.230 nan 0.000 0.563 235 G N 0.797 109.649 108.800 0.085 0.000 2.647 235 G HA2 0.272 4.232 3.960 -0.001 0.000 0.271 235 G HA3 0.272 4.232 3.960 -0.001 0.000 0.271 235 G C -0.816 174.020 174.900 -0.107 0.000 1.300 235 G CA 0.000 45.150 45.100 0.083 0.000 0.997 235 G HN 0.357 nan 8.290 nan 0.000 0.533 236 D N 0.035 120.321 120.400 -0.190 0.000 2.347 236 D HA 0.250 4.889 4.640 -0.001 0.000 0.235 236 D C 0.690 176.821 176.300 -0.282 0.000 1.149 236 D CA -0.176 53.645 54.000 -0.298 0.000 0.850 236 D CB 1.138 41.717 40.800 -0.369 0.000 1.061 236 D HN 0.154 nan 8.370 nan 0.000 0.487 237 F N 1.469 121.308 119.950 -0.185 0.000 2.113 237 F HA -0.174 4.353 4.527 -0.001 0.000 0.297 237 F C 2.347 178.054 175.800 -0.156 0.000 1.103 237 F CA 0.357 58.271 58.000 -0.143 0.000 1.248 237 F CB -0.106 38.749 39.000 -0.241 0.000 0.999 237 F HN 0.238 nan 8.300 nan 0.000 0.475 238 V N -2.077 117.870 119.914 0.056 0.000 0.402 238 V HA -0.318 3.801 4.120 -0.001 0.000 0.092 238 V C 0.128 176.136 176.094 -0.143 0.000 2.689 238 V CA 1.362 63.636 62.300 -0.043 0.000 3.787 238 V CB -1.399 30.413 31.823 -0.019 0.000 1.047 238 V HN 0.289 nan 8.190 nan 0.000 1.102 239 S N -0.899 114.628 115.700 -0.288 0.000 2.526 239 S HA 0.664 5.133 4.470 -0.001 0.000 0.293 239 S C 0.379 174.573 174.600 -0.677 0.000 1.092 239 S CA -0.290 57.570 58.200 -0.567 0.000 0.980 239 S CB 2.310 64.935 63.200 -0.958 0.000 1.048 239 S HN 0.353 nan 8.310 nan 0.000 0.483 240 L N 1.466 122.310 121.223 -0.631 0.000 2.103 240 L HA -0.226 4.113 4.340 -0.001 0.000 0.215 240 L C 2.169 178.723 176.870 -0.527 0.000 1.080 240 L CA 1.858 56.260 54.840 -0.730 0.000 0.764 240 L CB -0.596 40.893 42.059 -0.949 0.000 0.890 240 L HN 0.855 nan 8.230 nan 0.000 0.435 241 F N -2.319 117.532 119.950 -0.164 0.000 2.408 241 F HA -0.054 4.472 4.527 -0.001 0.000 0.300 241 F C 2.073 177.933 175.800 0.100 0.000 1.090 241 F CA 0.424 58.440 58.000 0.028 0.000 1.427 241 F CB -1.720 37.312 39.000 0.053 0.000 1.070 241 F HN -0.225 nan 8.300 nan 0.000 0.549 242 V N 1.454 121.471 119.914 0.171 0.000 2.490 242 V HA -0.265 3.854 4.120 -0.001 0.000 0.250 242 V C 2.592 178.926 176.094 0.399 0.000 1.061 242 V CA 1.252 63.743 62.300 0.318 0.000 1.064 242 V CB -0.619 31.365 31.823 0.269 0.000 0.670 242 V HN 0.372 nan 8.190 nan 0.000 0.461 243 I N -0.583 120.150 120.570 0.272 0.000 2.493 243 I HA -0.112 4.057 4.170 -0.001 0.000 0.254 243 I C 2.423 178.797 176.117 0.427 0.000 1.160 243 I CA 1.262 62.770 61.300 0.347 0.000 1.445 243 I CB -1.066 37.065 38.000 0.218 0.000 1.086 243 I HN 0.308 nan 8.210 nan 0.000 0.433 244 K N 1.018 121.669 120.400 0.417 0.000 2.001 244 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 244 K C 1.891 178.609 176.600 0.198 0.000 1.048 244 K CA 0.949 57.420 56.287 0.307 0.000 0.932 244 K CB -0.265 32.415 32.500 0.300 0.000 0.715 244 K HN 0.264 nan 8.250 nan 0.000 0.437 245 E N 0.302 120.591 120.200 0.149 0.000 2.169 245 E HA -0.199 4.150 4.350 -0.001 0.000 0.202 245 E C 1.950 178.503 176.600 -0.079 0.000 1.016 245 E CA 1.177 57.570 56.400 -0.013 0.000 0.817 245 E CB -0.448 29.180 29.700 -0.121 0.000 0.736 245 E HN 0.278 nan 8.360 nan 0.000 0.462 246 F N 1.577 121.612 119.950 0.142 0.000 2.546 246 F HA -0.086 4.440 4.527 -0.001 0.000 0.298 246 F C 2.320 178.174 175.800 0.090 0.000 1.120 246 F CA 1.137 59.213 58.000 0.125 0.000 1.456 246 F CB -0.341 38.738 39.000 0.133 0.000 1.088 246 F HN 0.164 nan 8.300 nan 0.000 0.572 247 E N -0.297 120.026 120.200 0.206 0.000 2.401 247 E HA -0.217 4.133 4.350 -0.001 0.000 0.199 247 E C 0.892 177.549 176.600 0.095 0.000 1.023 247 E CA 1.317 57.795 56.400 0.130 0.000 0.859 247 E CB -0.509 29.243 29.700 0.086 0.000 0.780 247 E HN 0.317 nan 8.360 nan 0.000 0.523 248 N N 0.328 119.079 118.700 0.085 0.000 2.280 248 N HA 0.128 4.868 4.740 -0.001 0.000 0.192 248 N C -0.677 174.881 175.510 0.080 0.000 1.109 248 N CA -0.092 52.992 53.050 0.057 0.000 0.855 248 N CB 0.499 39.000 38.487 0.023 0.000 0.974 248 N HN 0.157 nan 8.380 nan 0.000 0.482 249 L N 0.695 122.000 121.223 0.137 0.000 2.260 249 L HA 0.322 4.661 4.340 -0.001 0.000 0.289 249 L C 0.893 177.839 176.870 0.125 0.000 1.057 249 L CA -0.101 54.844 54.840 0.175 0.000 0.811 249 L CB 0.519 42.774 42.059 0.326 0.000 1.184 249 L HN 0.008 nan 8.230 nan 0.000 0.429 250 N N 3.310 122.069 118.700 0.097 0.000 2.043 250 N HA -0.111 4.628 4.740 -0.001 0.000 0.193 250 N C 0.599 176.136 175.510 0.044 0.000 1.037 250 N CA 1.365 54.453 53.050 0.062 0.000 0.851 250 N CB -0.323 38.197 38.487 0.054 0.000 1.027 250 N HN 0.765 nan 8.380 nan 0.000 0.422 251 A N 1.865 124.706 122.820 0.035 0.000 2.327 251 A HA 0.196 4.515 4.320 -0.001 0.000 0.255 251 A C 0.728 178.309 177.584 -0.004 0.000 1.099 251 A CA -0.498 51.535 52.037 -0.006 0.000 0.801 251 A CB 0.102 19.068 19.000 -0.057 0.000 1.062 251 A HN 0.478 nan 8.150 nan 0.000 0.496 252 N N -0.460 118.220 118.700 -0.032 0.000 2.364 252 N HA 0.408 5.147 4.740 -0.001 0.000 0.264 252 N C -0.869 174.604 175.510 -0.062 0.000 1.263 252 N CA -0.119 52.909 53.050 -0.037 0.000 0.959 252 N CB 0.689 39.149 38.487 -0.045 0.000 1.204 252 N HN 0.491 nan 8.380 nan 0.000 0.550 253 I N 0.141 120.667 120.570 -0.074 0.000 2.478 253 I HA 0.270 4.439 4.170 -0.001 0.000 0.287 253 I C -0.976 175.078 176.117 -0.106 0.000 1.042 253 I CA -0.848 60.390 61.300 -0.103 0.000 1.067 253 I CB 1.540 39.454 38.000 -0.144 0.000 1.233 253 I HN 0.317 nan 8.210 nan 0.000 0.431 254 I N 6.046 126.555 120.570 -0.102 0.000 2.330 254 I HA 0.565 4.734 4.170 -0.001 0.000 0.286 254 I C 0.373 176.445 176.117 -0.075 0.000 1.025 254 I CA 0.068 61.310 61.300 -0.096 0.000 1.197 254 I CB 1.389 39.325 38.000 -0.106 0.000 1.358 254 I HN 0.581 nan 8.210 nan 0.000 0.467 255 A N 3.989 126.756 122.820 -0.088 0.000 2.350 255 A HA 0.942 5.261 4.320 -0.001 0.000 0.318 255 A C -0.252 177.259 177.584 -0.122 0.000 1.132 255 A CA -0.515 51.493 52.037 -0.048 0.000 0.811 255 A CB 1.556 20.579 19.000 0.038 0.000 1.313 255 A HN 0.483 nan 8.150 nan 0.000 0.454 256 T N -0.308 114.197 114.554 -0.080 0.000 2.916 256 T HA 0.557 4.906 4.350 -0.001 0.000 0.292 256 T C -1.562 173.063 174.700 -0.125 0.000 1.055 256 T CA -0.039 61.990 62.100 -0.118 0.000 1.009 256 T CB 0.498 69.341 68.868 -0.041 0.000 1.118 256 T HN 0.334 nan 8.240 nan 0.000 0.497 257 Y N 1.463 121.749 120.300 -0.024 0.000 2.436 257 Y HA 0.458 5.008 4.550 -0.001 0.000 0.343 257 Y C 1.246 177.043 175.900 -0.172 0.000 1.008 257 Y CA -0.205 57.865 58.100 -0.050 0.000 1.241 257 Y CB 0.488 38.922 38.460 -0.044 0.000 1.153 257 Y HN 0.736 nan 8.280 nan 0.000 0.521 258 G N 2.568 111.235 108.800 -0.222 0.000 2.569 258 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.249 258 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.249 258 G C 0.823 175.441 174.900 -0.471 0.000 1.216 258 G CA -0.675 43.885 45.100 -0.900 0.000 0.845 258 G HN 0.808 nan 8.290 nan 0.000 0.568 259 N N 0.422 118.743 118.700 -0.632 0.000 2.459 259 N HA -0.113 4.626 4.740 -0.001 0.000 0.181 259 N C 0.928 176.341 175.510 -0.163 0.000 1.046 259 N CA 0.575 53.344 53.050 -0.469 0.000 0.904 259 N CB -0.005 38.023 38.487 -0.765 0.000 0.964 259 N HN 0.503 nan 8.380 nan 0.000 0.444 260 N N 0.792 119.429 118.700 -0.106 0.000 2.422 260 N HA -0.024 4.715 4.740 -0.001 0.000 0.181 260 N C -0.656 174.839 175.510 -0.025 0.000 1.080 260 N CA 0.180 53.224 53.050 -0.011 0.000 0.893 260 N CB 0.115 38.652 38.487 0.084 0.000 0.973 260 N HN 0.191 nan 8.380 nan 0.000 0.456 261 D N 1.138 121.513 120.400 -0.042 0.000 2.422 261 D HA 0.019 4.658 4.640 -0.001 0.000 0.263 261 D C 1.420 177.702 176.300 -0.029 0.000 1.334 261 D CA 0.078 54.073 54.000 -0.009 0.000 1.105 261 D CB 0.294 41.146 40.800 0.087 0.000 1.107 261 D HN 0.234 nan 8.370 nan 0.000 0.522 262 G N 2.237 111.006 108.800 -0.052 0.000 2.433 262 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.216 262 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.216 262 G C 0.847 175.698 174.900 -0.082 0.000 1.186 262 G CA 0.130 45.193 45.100 -0.062 0.000 0.779 262 G HN 0.312 nan 8.290 nan 0.000 0.543 263 E N 1.182 121.316 120.200 -0.110 0.000 2.222 263 E HA 0.137 4.487 4.350 -0.001 0.000 0.312 263 E C 1.575 178.113 176.600 -0.103 0.000 1.263 263 E CA -0.181 56.142 56.400 -0.128 0.000 1.356 263 E CB 0.123 29.701 29.700 -0.204 0.000 1.180 263 E HN 0.423 nan 8.360 nan 0.000 0.494 264 R N -0.225 120.219 120.500 -0.092 0.000 2.096 264 R HA -0.180 4.159 4.340 -0.001 0.000 0.240 264 R C 1.992 178.282 176.300 -0.017 0.000 1.139 264 R CA 1.650 57.689 56.100 -0.102 0.000 0.952 264 R CB -0.280 29.836 30.300 -0.308 0.000 0.854 264 R HN 0.314 nan 8.270 nan 0.000 0.436 265 C N -0.127 119.149 119.300 -0.040 0.000 2.533 265 C HA 0.073 4.533 4.460 -0.001 0.000 0.272 265 C C 2.337 177.339 174.990 0.019 0.000 1.371 265 C CA 0.132 59.153 59.018 0.006 0.000 1.758 265 C CB -0.368 27.371 27.740 -0.001 0.000 1.972 265 C HN 0.320 nan 8.230 nan 0.000 0.522 266 K N 0.711 121.092 120.400 -0.033 0.000 2.097 266 K HA 0.003 4.322 4.320 -0.001 0.000 0.205 266 K C 1.720 178.252 176.600 -0.114 0.000 1.050 266 K CA 1.255 57.510 56.287 -0.054 0.000 0.938 266 K CB -0.342 32.036 32.500 -0.203 0.000 0.718 266 K HN 0.399 nan 8.250 nan 0.000 0.442 267 L N 0.582 121.698 121.223 -0.179 0.000 2.042 267 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 267 L C 2.449 179.250 176.870 -0.116 0.000 1.076 267 L CA 1.492 56.191 54.840 -0.234 0.000 0.749 267 L CB -0.296 41.606 42.059 -0.260 0.000 0.893 267 L HN 0.171 nan 8.230 nan 0.000 0.432 268 K N 0.024 120.418 120.400 -0.009 0.000 1.985 268 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 268 K C 1.947 178.574 176.600 0.045 0.000 1.047 268 K CA 1.752 58.047 56.287 0.012 0.000 0.932 268 K CB -0.021 32.529 32.500 0.083 0.000 0.716 268 K HN 0.359 nan 8.250 nan 0.000 0.439 269 E N -0.262 120.001 120.200 0.104 0.000 2.021 269 E HA -0.240 4.109 4.350 -0.001 0.000 0.200 269 E C 1.933 178.621 176.600 0.148 0.000 1.015 269 E CA 1.865 58.339 56.400 0.123 0.000 0.824 269 E CB -0.385 29.420 29.700 0.176 0.000 0.762 269 E HN 0.370 nan 8.360 nan 0.000 0.454 270 W N 1.236 122.496 121.300 -0.067 0.000 2.302 270 W HA -0.188 4.472 4.660 -0.001 0.000 0.320 270 W C 2.281 178.747 176.519 -0.088 0.000 1.241 270 W CA 1.056 58.359 57.345 -0.070 0.000 1.264 270 W CB -0.926 28.483 29.460 -0.084 0.000 1.154 270 W HN 0.061 nan 8.180 nan 0.000 0.483 271 L N -0.082 121.206 121.223 0.108 0.000 2.129 271 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 271 L C 2.358 179.220 176.870 -0.013 0.000 1.087 271 L CA 1.539 56.365 54.840 -0.024 0.000 0.757 271 L CB -0.579 41.386 42.059 -0.158 0.000 0.896 271 L HN 0.022 nan 8.230 nan 0.000 0.434 272 K N -0.600 119.800 120.400 -0.001 0.000 2.076 272 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 272 K C 1.616 178.202 176.600 -0.023 0.000 1.051 272 K CA 1.118 57.397 56.287 -0.014 0.000 0.949 272 K CB -0.088 32.406 32.500 -0.010 0.000 0.726 272 K HN 0.272 nan 8.250 nan 0.000 0.443 273 D N 1.204 121.580 120.400 -0.040 0.000 2.265 273 D HA -0.161 4.478 4.640 -0.001 0.000 0.208 273 D C 1.618 177.884 176.300 -0.056 0.000 0.977 273 D CA 0.929 54.883 54.000 -0.077 0.000 0.871 273 D CB -0.017 40.683 40.800 -0.167 0.000 0.925 273 D HN 0.170 nan 8.370 nan 0.000 0.485 274 I N -0.223 120.332 120.570 -0.024 0.000 2.761 274 I HA 0.020 4.190 4.170 -0.001 0.000 0.261 274 I C 0.419 176.538 176.117 0.004 0.000 1.198 274 I CA 0.525 61.829 61.300 0.006 0.000 1.482 274 I CB -0.839 37.193 38.000 0.053 0.000 1.100 274 I HN -0.026 nan 8.210 nan 0.000 0.445 275 N N -0.093 118.602 118.700 -0.009 0.000 4.711 275 N HA -0.028 4.712 4.740 -0.001 0.000 0.175 275 N C 0.622 176.121 175.510 -0.018 0.000 1.031 275 N CA -0.125 52.918 53.050 -0.011 0.000 1.143 275 N CB 0.902 39.386 38.487 -0.005 0.000 1.585 275 N HN 0.100 nan 8.380 nan 0.000 0.817 276 E N 1.592 121.782 120.200 -0.018 0.000 2.152 276 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 276 E C 0.579 177.167 176.600 -0.020 0.000 0.983 276 E CA 0.933 57.322 56.400 -0.018 0.000 0.818 276 E CB 0.091 29.782 29.700 -0.015 0.000 0.758 276 E HN 0.605 nan 8.360 nan 0.000 0.467 277 E N 0.957 121.143 120.200 -0.022 0.000 2.106 277 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 277 E C 0.008 176.585 176.600 -0.038 0.000 0.984 277 E CA 0.256 56.640 56.400 -0.028 0.000 0.806 277 E CB -0.118 29.565 29.700 -0.028 0.000 0.750 277 E HN 0.260 nan 8.360 nan 0.000 0.458 278 N N 1.603 120.276 118.700 -0.044 0.000 2.359 278 N HA -0.020 4.720 4.740 -0.001 0.000 0.261 278 N C -0.079 175.389 175.510 -0.070 0.000 1.267 278 N CA 0.730 53.742 53.050 -0.064 0.000 0.864 278 N CB 0.130 38.574 38.487 -0.071 0.000 1.063 278 N HN 0.202 nan 8.380 nan 0.000 0.474 279 I N -1.236 119.284 120.570 -0.083 0.000 2.740 279 I HA 0.692 4.861 4.170 -0.001 0.000 0.303 279 I C -0.586 175.453 176.117 -0.129 0.000 1.044 279 I CA -1.101 60.150 61.300 -0.081 0.000 1.064 279 I CB 2.267 40.234 38.000 -0.054 0.000 1.249 279 I HN 0.344 nan 8.210 nan 0.000 0.433 280 I N 3.127 123.610 120.570 -0.145 0.000 2.637 280 I HA 0.434 4.603 4.170 -0.001 0.000 0.285 280 I C -2.046 173.953 176.117 -0.197 0.000 1.222 280 I CA 0.204 61.332 61.300 -0.286 0.000 1.067 280 I CB 1.650 39.339 38.000 -0.518 0.000 1.279 280 I HN 0.861 nan 8.210 nan 0.000 0.441 281 D N 3.705 124.043 120.400 -0.103 0.000 2.636 281 D HA 0.351 4.991 4.640 -0.001 0.000 0.275 281 D C 0.260 176.666 176.300 0.177 0.000 1.130 281 D CA -0.275 53.822 54.000 0.162 0.000 1.031 281 D CB 2.022 42.895 40.800 0.122 0.000 1.451 281 D HN 0.439 nan 8.370 nan 0.000 0.505 282 D N -0.554 119.960 120.400 0.189 0.000 2.183 282 D HA 0.027 4.667 4.640 -0.001 0.000 0.203 282 D C -0.148 175.748 176.300 -0.673 0.000 0.969 282 D CA 1.115 55.022 54.000 -0.154 0.000 0.842 282 D CB 0.333 41.019 40.800 -0.190 0.000 0.957 282 D HN 0.195 nan 8.370 nan 0.000 0.484 283 F N 0.346 120.317 119.950 0.035 0.000 2.561 283 F HA 0.381 4.908 4.527 -0.001 0.000 0.313 283 F C -0.232 175.478 175.800 -0.149 0.000 1.126 283 F CA -0.928 56.997 58.000 -0.125 0.000 0.918 283 F CB 2.062 41.034 39.000 -0.046 0.000 1.199 283 F HN -0.319 nan 8.300 nan 0.000 0.444 284 I N 2.790 123.277 120.570 -0.137 0.000 2.411 284 I HA 0.271 4.441 4.170 -0.001 0.000 0.284 284 I C -0.471 175.592 176.117 -0.091 0.000 1.012 284 I CA -0.573 60.685 61.300 -0.069 0.000 1.119 284 I CB 1.739 39.694 38.000 -0.074 0.000 1.261 284 I HN 0.605 nan 8.210 nan 0.000 0.448 285 S N 6.640 122.389 115.700 0.081 0.000 2.520 285 S HA 0.749 5.218 4.470 -0.001 0.000 0.324 285 S C -0.277 174.472 174.600 0.247 0.000 1.069 285 S CA -0.582 57.767 58.200 0.249 0.000 1.121 285 S CB 1.190 64.712 63.200 0.537 0.000 0.971 285 S HN 0.433 nan 8.310 nan 0.000 0.463 286 V N 0.262 120.314 119.914 0.229 0.000 3.126 286 V HA 0.845 4.964 4.120 -0.001 0.000 0.314 286 V C -0.599 175.633 176.094 0.229 0.000 1.138 286 V CA -1.177 61.219 62.300 0.160 0.000 1.034 286 V CB 1.570 33.406 31.823 0.022 0.000 1.075 286 V HN 0.906 nan 8.190 nan 0.000 0.442 287 E N 0.733 121.017 120.200 0.139 0.000 2.199 287 E HA 0.806 5.156 4.350 -0.001 0.000 0.269 287 E C -1.365 175.264 176.600 0.048 0.000 0.899 287 E CA -0.667 55.833 56.400 0.166 0.000 0.772 287 E CB 1.920 31.698 29.700 0.130 0.000 1.155 287 E HN 0.801 nan 8.360 nan 0.000 0.408 288 I N 2.524 123.133 120.570 0.064 0.000 2.841 288 I HA 0.198 4.367 4.170 -0.001 0.000 0.298 288 I C -0.962 175.201 176.117 0.076 0.000 1.304 288 I CA -1.117 60.160 61.300 -0.038 0.000 1.019 288 I CB 2.174 39.995 38.000 -0.298 0.000 1.282 288 I HN 0.610 nan 8.210 nan 0.000 0.432 289 D N 3.407 123.834 120.400 0.045 0.000 2.706 289 D HA -0.195 4.444 4.640 -0.001 0.000 0.230 289 D C -0.469 175.893 176.300 0.103 0.000 1.184 289 D CA 1.405 55.447 54.000 0.070 0.000 0.628 289 D CB -0.997 39.848 40.800 0.076 0.000 1.019 289 D HN 0.659 nan 8.370 nan 0.000 0.415 290 D N -1.300 119.158 120.400 0.096 0.000 2.705 290 D HA -0.210 4.430 4.640 -0.001 0.000 0.240 290 D C -0.188 176.192 176.300 0.133 0.000 1.137 290 D CA 0.735 54.793 54.000 0.097 0.000 0.677 290 D CB -1.021 39.821 40.800 0.070 0.000 1.049 290 D HN 0.459 nan 8.370 nan 0.000 0.427 291 L N -0.494 120.853 121.223 0.207 0.000 2.482 291 L HA 0.293 4.632 4.340 -0.001 0.000 0.263 291 L C 0.004 177.107 176.870 0.389 0.000 0.957 291 L CA -1.027 53.972 54.840 0.266 0.000 0.836 291 L CB 2.084 44.351 42.059 0.346 0.000 1.324 291 L HN -0.318 nan 8.230 nan 0.000 0.406 292 K N 2.669 123.228 120.400 0.265 0.000 2.285 292 K HA 0.479 4.798 4.320 -0.001 0.000 0.286 292 K C -1.054 175.807 176.600 0.435 0.000 1.072 292 K CA -0.038 56.468 56.287 0.365 0.000 0.913 292 K CB 0.585 33.206 32.500 0.201 0.000 1.067 292 K HN 0.181 nan 8.250 nan 0.000 0.479 293 F N 2.347 122.497 119.950 0.334 0.000 2.469 293 F HA 0.388 4.915 4.527 -0.001 0.000 0.332 293 F C -0.129 175.682 175.800 0.017 0.000 1.103 293 F CA -1.196 56.914 58.000 0.184 0.000 0.979 293 F CB 1.091 40.141 39.000 0.083 0.000 1.137 293 F HN 0.307 nan 8.300 nan 0.000 0.463 294 F N 5.114 124.901 119.950 -0.272 0.000 2.445 294 F HA 0.662 5.189 4.527 -0.001 0.000 0.348 294 F C -1.086 174.654 175.800 -0.101 0.000 1.125 294 F CA -0.978 56.721 58.000 -0.502 0.000 0.983 294 F CB 0.563 38.933 39.000 -1.050 0.000 1.198 294 F HN 0.249 nan 8.300 nan 0.000 0.436 295 I N 4.992 125.278 120.570 -0.474 0.000 2.441 295 I HA 0.601 4.770 4.170 -0.001 0.000 0.295 295 I C -0.125 175.767 176.117 -0.375 0.000 0.994 295 I CA -0.623 60.527 61.300 -0.251 0.000 1.144 295 I CB 2.138 40.080 38.000 -0.096 0.000 1.314 295 I HN 0.573 nan 8.210 nan 0.000 0.445 296 T N 2.522 117.007 114.554 -0.116 0.000 2.830 296 T HA 0.255 4.604 4.350 -0.001 0.000 0.322 296 T C -1.289 173.483 174.700 0.120 0.000 1.501 296 T CA -0.584 61.480 62.100 -0.061 0.000 1.036 296 T CB 1.057 69.933 68.868 0.014 0.000 1.379 296 T HN 0.652 nan 8.240 nan 0.000 0.493 297 H N 0.901 119.990 119.070 0.032 0.000 2.629 297 H HA 0.472 5.028 4.556 -0.001 0.000 0.357 297 H C 1.610 177.052 175.328 0.191 0.000 1.121 297 H CA 1.299 57.409 56.048 0.103 0.000 1.406 297 H CB 1.029 30.818 29.762 0.045 0.000 1.456 297 H HN 0.779 nan 8.280 nan 0.000 0.579 298 G N 2.308 111.087 108.800 -0.035 0.000 2.516 298 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.221 298 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.221 298 G C 1.227 176.126 174.900 -0.000 0.000 1.107 298 G CA 1.148 46.354 45.100 0.178 0.000 0.747 298 G HN 1.005 nan 8.290 nan 0.000 0.567 299 H N 0.206 118.999 119.070 -0.461 0.000 1.581 299 H HA -0.266 4.289 4.556 -0.001 0.000 0.116 299 H C 0.333 175.396 175.328 -0.441 0.000 1.141 299 H CA 1.778 57.441 56.048 -0.641 0.000 1.848 299 H CB -0.253 29.234 29.762 -0.458 0.000 2.204 299 H HN 0.469 nan 8.280 nan 0.000 0.943 300 H N 0.979 120.088 119.070 0.066 0.000 2.741 300 H HA 0.016 4.571 4.556 -0.001 0.000 0.282 300 H C 1.002 176.374 175.328 0.074 0.000 1.122 300 H CA -0.002 56.079 56.048 0.055 0.000 1.293 300 H CB 1.312 31.118 29.762 0.073 0.000 1.415 300 H HN 0.577 nan 8.280 nan 0.000 0.472 301 Q N 2.843 122.716 119.800 0.122 0.000 2.119 301 Q HA -0.147 4.193 4.340 -0.001 0.000 0.201 301 Q C 1.441 177.466 176.000 0.042 0.000 0.972 301 Q CA 1.677 57.508 55.803 0.047 0.000 0.847 301 Q CB 0.399 29.153 28.738 0.026 0.000 0.903 301 Q HN 0.658 nan 8.270 nan 0.000 0.433 302 S N -0.043 115.696 115.700 0.065 0.000 2.365 302 S HA -0.173 4.297 4.470 -0.001 0.000 0.225 302 S C 1.982 176.591 174.600 0.014 0.000 1.039 302 S CA 1.661 59.879 58.200 0.030 0.000 1.033 302 S CB -0.866 62.353 63.200 0.031 0.000 0.887 302 S HN 0.261 nan 8.310 nan 0.000 0.447 303 V N 1.960 121.912 119.914 0.064 0.000 2.427 303 V HA -0.074 4.045 4.120 -0.001 0.000 0.248 303 V C 2.366 178.469 176.094 0.016 0.000 1.051 303 V CA 1.519 63.840 62.300 0.035 0.000 1.048 303 V CB -0.907 31.004 31.823 0.147 0.000 0.666 303 V HN 0.379 nan 8.190 nan 0.000 0.456 304 L N 0.565 121.845 121.223 0.096 0.000 1.994 304 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 304 L C 2.455 179.285 176.870 -0.067 0.000 1.071 304 L CA 2.427 57.291 54.840 0.040 0.000 0.745 304 L CB -0.682 41.330 42.059 -0.078 0.000 0.892 304 L HN 0.353 nan 8.230 nan 0.000 0.431 305 E N -0.448 119.711 120.200 -0.068 0.000 2.058 305 E HA -0.323 4.026 4.350 -0.001 0.000 0.194 305 E C 2.295 178.850 176.600 -0.074 0.000 0.997 305 E CA 2.359 58.719 56.400 -0.067 0.000 0.801 305 E CB -0.431 29.241 29.700 -0.047 0.000 0.746 305 E HN 0.591 nan 8.360 nan 0.000 0.450 306 M N -0.673 118.874 119.600 -0.090 0.000 2.229 306 M HA -0.057 4.422 4.480 -0.001 0.000 0.264 306 M C 2.022 178.235 176.300 -0.145 0.000 1.063 306 M CA 1.838 57.075 55.300 -0.105 0.000 1.114 306 M CB -0.012 32.523 32.600 -0.109 0.000 1.387 306 M HN 0.153 nan 8.290 nan 0.000 0.420 307 A N 0.861 123.535 122.820 -0.243 0.000 1.969 307 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 307 A C 1.942 179.481 177.584 -0.074 0.000 1.169 307 A CA 1.532 53.376 52.037 -0.322 0.000 0.635 307 A CB -0.785 17.705 19.000 -0.850 0.000 0.810 307 A HN 0.645 nan 8.150 nan 0.000 0.445 308 I N -0.758 119.772 120.570 -0.065 0.000 2.188 308 I HA -0.184 3.986 4.170 -0.001 0.000 0.237 308 I C 2.349 178.455 176.117 -0.018 0.000 1.073 308 I CA 1.249 62.539 61.300 -0.016 0.000 1.359 308 I CB -0.366 37.621 38.000 -0.022 0.000 1.083 308 I HN 0.164 nan 8.210 nan 0.000 0.412 309 K N 0.974 121.353 120.400 -0.035 0.000 2.160 309 K HA -0.213 4.107 4.320 -0.001 0.000 0.206 309 K C 2.319 178.899 176.600 -0.035 0.000 1.047 309 K CA 1.920 58.187 56.287 -0.034 0.000 0.930 309 K CB -0.339 32.138 32.500 -0.038 0.000 0.720 309 K HN 0.448 nan 8.250 nan 0.000 0.450 310 S N -0.065 115.611 115.700 -0.041 0.000 2.359 310 S HA -0.143 4.326 4.470 -0.001 0.000 0.224 310 S C 1.627 176.199 174.600 -0.046 0.000 1.035 310 S CA 1.539 59.711 58.200 -0.047 0.000 1.018 310 S CB -0.592 62.575 63.200 -0.055 0.000 0.876 310 S HN 0.501 nan 8.310 nan 0.000 0.448 311 G N 0.552 109.335 108.800 -0.028 0.000 2.132 311 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.228 311 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.228 311 G C 0.405 175.256 174.900 -0.082 0.000 1.000 311 G CA 0.388 45.466 45.100 -0.037 0.000 0.693 311 G HN 0.608 nan 8.290 nan 0.000 0.515 312 L N -1.585 119.553 121.223 -0.143 0.000 2.585 312 L HA 0.403 4.742 4.340 -0.001 0.000 0.226 312 L C 0.790 177.330 176.870 -0.550 0.000 1.113 312 L CA 0.101 54.723 54.840 -0.363 0.000 0.876 312 L CB -0.019 41.721 42.059 -0.533 0.000 1.072 312 L HN 0.285 nan 8.230 nan 0.000 0.468 313 Y N -1.304 118.987 120.300 -0.014 0.000 2.605 313 Y HA 0.286 4.835 4.550 -0.001 0.000 0.343 313 Y C 0.713 176.588 175.900 -0.041 0.000 1.036 313 Y CA -1.054 57.047 58.100 0.002 0.000 1.065 313 Y CB 1.238 39.723 38.460 0.042 0.000 1.288 313 Y HN -0.186 nan 8.280 nan 0.000 0.481 314 D N -0.060 120.396 120.400 0.094 0.000 2.369 314 D HA 0.105 4.745 4.640 -0.001 0.000 0.231 314 D C -0.390 175.840 176.300 -0.117 0.000 0.967 314 D CA 1.107 55.092 54.000 -0.025 0.000 0.905 314 D CB 0.748 41.519 40.800 -0.048 0.000 1.044 314 D HN 0.111 nan 8.370 nan 0.000 0.487 315 V N 1.980 121.725 119.914 -0.281 0.000 2.495 315 V HA 0.358 4.478 4.120 -0.001 0.000 0.298 315 V C -0.077 175.850 176.094 -0.279 0.000 1.031 315 V CA -0.712 61.322 62.300 -0.442 0.000 0.871 315 V CB 2.532 33.719 31.823 -1.060 0.000 0.988 315 V HN -0.185 nan 8.190 nan 0.000 0.432 316 V N 5.955 125.803 119.914 -0.110 0.000 2.540 316 V HA 0.576 4.695 4.120 -0.001 0.000 0.302 316 V C -0.414 175.735 176.094 0.091 0.000 1.035 316 V CA -0.400 61.922 62.300 0.036 0.000 0.873 316 V CB 1.925 33.805 31.823 0.095 0.000 0.992 316 V HN 0.684 nan 8.190 nan 0.000 0.428 317 I N 5.967 126.622 120.570 0.142 0.000 2.498 317 I HA 0.641 4.810 4.170 -0.001 0.000 0.290 317 I C -0.856 175.372 176.117 0.185 0.000 1.032 317 I CA -0.622 60.746 61.300 0.114 0.000 1.073 317 I CB 1.924 39.977 38.000 0.088 0.000 1.251 317 I HN 0.842 nan 8.210 nan 0.000 0.426 318 Y N 3.837 124.147 120.300 0.017 0.000 2.840 318 Y HA 0.930 5.479 4.550 -0.001 0.000 0.324 318 Y C -0.120 175.770 175.900 -0.017 0.000 1.378 318 Y CA -0.585 57.522 58.100 0.011 0.000 1.077 318 Y CB 1.286 39.774 38.460 0.045 0.000 1.361 318 Y HN 0.565 nan 8.280 nan 0.000 0.459 319 G N -0.925 107.833 108.800 -0.071 0.000 3.321 319 G HA2 0.383 4.343 3.960 -0.001 0.000 0.169 319 G HA3 0.383 4.343 3.960 -0.001 0.000 0.169 319 G C -0.401 174.493 174.900 -0.010 0.000 1.153 319 G CA 0.631 45.622 45.100 -0.182 0.000 1.007 319 G HN 1.489 nan 8.290 nan 0.000 0.668 320 H N -1.419 117.436 119.070 -0.359 0.000 4.844 320 H HA -0.343 4.213 4.556 -0.001 0.000 0.071 320 H C 2.062 177.479 175.328 0.148 0.000 0.589 320 H CA 4.136 59.998 56.048 -0.310 0.000 1.006 320 H CB -1.593 27.912 29.762 -0.429 0.000 0.443 320 H HN 0.953 nan 8.280 nan 0.000 0.779 321 T N -2.518 112.047 114.554 0.019 0.000 2.915 321 T HA -0.096 4.254 4.350 -0.001 0.000 0.269 321 T C 1.124 175.904 174.700 0.134 0.000 1.071 321 T CA 1.705 63.797 62.100 -0.013 0.000 1.132 321 T CB -0.420 68.517 68.868 0.116 0.000 0.878 321 T HN 0.867 nan 8.240 nan 0.000 0.479 322 H N 0.045 119.078 119.070 -0.061 0.000 3.415 322 H HA -0.085 4.471 4.556 -0.001 0.000 0.213 322 H C -0.932 174.374 175.328 -0.035 0.000 1.091 322 H CA 0.788 56.813 56.048 -0.038 0.000 1.182 322 H CB -1.222 28.521 29.762 -0.031 0.000 1.160 322 H HN 0.479 nan 8.280 nan 0.000 0.319 323 E N 1.803 122.049 120.200 0.077 0.000 2.073 323 E HA 0.185 4.534 4.350 -0.001 0.000 0.269 323 E C 0.204 176.808 176.600 0.006 0.000 0.917 323 E CA -0.725 55.703 56.400 0.047 0.000 0.757 323 E CB 0.796 30.532 29.700 0.060 0.000 1.111 323 E HN 0.310 nan 8.360 nan 0.000 0.410 324 R N 0.778 121.277 120.500 -0.002 0.000 2.537 324 R HA 0.450 4.789 4.340 -0.001 0.000 0.280 324 R C -0.140 176.183 176.300 0.037 0.000 1.058 324 R CA -0.494 55.601 56.100 -0.009 0.000 1.057 324 R CB 0.450 30.752 30.300 0.003 0.000 0.973 324 R HN 0.179 nan 8.270 nan 0.000 0.438 325 V N 3.201 123.142 119.914 0.045 0.000 3.159 325 V HA 0.736 4.856 4.120 -0.001 0.000 0.308 325 V C -1.956 174.250 176.094 0.187 0.000 1.190 325 V CA -0.934 61.429 62.300 0.105 0.000 1.037 325 V CB 2.177 34.054 31.823 0.089 0.000 1.060 325 V HN 0.723 nan 8.190 nan 0.000 0.437 326 F N 4.589 124.543 119.950 0.007 0.000 3.361 326 F HA 0.574 5.100 4.527 -0.001 0.000 0.390 326 F C -0.620 175.185 175.800 0.008 0.000 1.251 326 F CA -0.370 57.622 58.000 -0.015 0.000 1.260 326 F CB 0.974 40.024 39.000 0.084 0.000 1.847 326 F HN 0.643 nan 8.300 nan 0.000 0.673 327 E N 2.140 122.169 120.200 -0.286 0.000 2.369 327 E HA 0.513 4.863 4.350 -0.001 0.000 0.270 327 E C -1.590 174.829 176.600 -0.301 0.000 0.909 327 E CA -1.243 54.987 56.400 -0.283 0.000 0.775 327 E CB 2.706 32.347 29.700 -0.099 0.000 1.270 327 E HN 0.431 nan 8.360 nan 0.000 0.445 328 E N 1.325 121.383 120.200 -0.238 0.000 2.114 328 E HA 0.312 4.661 4.350 -0.001 0.000 0.266 328 E C -1.719 174.819 176.600 -0.102 0.000 0.896 328 E CA -0.877 55.418 56.400 -0.176 0.000 0.750 328 E CB 1.818 31.416 29.700 -0.169 0.000 1.121 328 E HN 0.360 nan 8.360 nan 0.000 0.413 329 V N 5.368 125.236 119.914 -0.076 0.000 2.266 329 V HA 0.332 4.451 4.120 -0.001 0.000 0.266 329 V C -1.259 174.812 176.094 -0.039 0.000 1.036 329 V CA -0.350 61.921 62.300 -0.048 0.000 0.828 329 V CB 0.257 32.060 31.823 -0.034 0.000 1.081 329 V HN 0.923 nan 8.190 nan 0.000 0.449 330 D N 5.108 125.485 120.400 -0.038 0.000 3.293 330 D HA -0.141 4.498 4.640 -0.001 0.000 0.252 330 D C 0.506 176.787 176.300 -0.032 0.000 1.073 330 D CA 1.134 55.115 54.000 -0.031 0.000 0.957 330 D CB -0.704 40.081 40.800 -0.026 0.000 0.987 330 D HN 0.955 nan 8.370 nan 0.000 0.422 331 D N -3.369 117.009 120.400 -0.037 0.000 2.614 331 D HA -0.224 4.415 4.640 -0.001 0.000 0.182 331 D C 0.522 176.797 176.300 -0.042 0.000 1.067 331 D CA 1.367 55.346 54.000 -0.035 0.000 1.053 331 D CB -1.029 39.757 40.800 -0.025 0.000 1.117 331 D HN 0.423 nan 8.370 nan 0.000 0.438 332 V N 1.941 121.830 119.914 -0.043 0.000 2.461 332 V HA 0.200 4.319 4.120 -0.001 0.000 0.275 332 V C 0.650 176.696 176.094 -0.080 0.000 1.047 332 V CA -0.667 61.607 62.300 -0.044 0.000 0.955 332 V CB 1.809 33.621 31.823 -0.018 0.000 0.988 332 V HN 0.087 nan 8.190 nan 0.000 0.471 333 L N 7.145 128.307 121.223 -0.102 0.000 2.312 333 L HA 0.369 4.709 4.340 -0.001 0.000 0.287 333 L C -0.102 176.697 176.870 -0.118 0.000 1.091 333 L CA 0.334 55.087 54.840 -0.145 0.000 0.846 333 L CB 1.037 43.020 42.059 -0.126 0.000 1.219 333 L HN 0.464 nan 8.230 nan 0.000 0.439 334 V N 7.147 126.999 119.914 -0.105 0.000 2.383 334 V HA 0.435 4.554 4.120 -0.001 0.000 0.275 334 V C 0.382 176.468 176.094 -0.014 0.000 1.036 334 V CA -0.387 61.905 62.300 -0.012 0.000 0.889 334 V CB 1.667 33.517 31.823 0.046 0.000 0.985 334 V HN 0.502 nan 8.190 nan 0.000 0.459 335 I N 4.860 125.423 120.570 -0.011 0.000 2.533 335 I HA 0.456 4.625 4.170 -0.001 0.000 0.290 335 I C -0.473 175.505 176.117 -0.231 0.000 1.056 335 I CA -0.466 60.776 61.300 -0.097 0.000 1.057 335 I CB 2.168 40.031 38.000 -0.228 0.000 1.240 335 I HN 0.509 nan 8.210 nan 0.000 0.423 336 N N 8.019 126.546 118.700 -0.288 0.000 2.491 336 N HA 0.344 5.083 4.740 -0.001 0.000 0.274 336 N C -2.186 173.200 175.510 -0.207 0.000 1.023 336 N CA -2.006 50.762 53.050 -0.469 0.000 0.902 336 N CB 2.653 40.752 38.487 -0.646 0.000 1.267 336 N HN 0.256 nan 8.380 nan 0.000 0.503 337 P HA 0.085 nan 4.420 nan 0.000 0.230 337 P C 0.647 177.908 177.300 -0.064 0.000 1.158 337 P CA 0.889 63.969 63.100 -0.033 0.000 0.769 337 P CB 0.245 31.937 31.700 -0.013 0.000 0.807 338 G N 1.210 109.938 108.800 -0.121 0.000 2.660 338 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.247 338 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.247 338 G C -1.114 173.687 174.900 -0.165 0.000 1.328 338 G CA -0.427 44.608 45.100 -0.107 0.000 0.884 338 G HN 0.435 nan 8.290 nan 0.000 0.531 339 E N -0.783 119.313 120.200 -0.173 0.000 2.081 339 E HA 0.500 4.850 4.350 -0.001 0.000 0.281 339 E C 1.228 177.703 176.600 -0.208 0.000 0.986 339 E CA -0.295 55.949 56.400 -0.261 0.000 0.796 339 E CB 1.355 30.870 29.700 -0.309 0.000 1.085 339 E HN 0.899 nan 8.360 nan 0.000 0.398 340 C N 3.313 122.483 119.300 -0.217 0.000 2.413 340 C HA -0.204 4.256 4.460 -0.001 0.000 0.277 340 C C 2.652 177.458 174.990 -0.306 0.000 1.265 340 C CA 1.142 60.026 59.018 -0.222 0.000 1.752 340 C CB -1.173 26.457 27.740 -0.184 0.000 1.998 340 C HN 1.029 nan 8.230 nan 0.000 0.489 341 C N 0.465 119.589 119.300 -0.294 0.000 2.432 341 C HA 0.303 4.763 4.460 -0.001 0.000 0.280 341 C C 2.317 176.965 174.990 -0.571 0.000 1.353 341 C CA 0.761 59.472 59.018 -0.511 0.000 1.766 341 C CB -1.890 25.611 27.740 -0.398 0.000 1.924 341 C HN 1.230 nan 8.230 nan 0.000 0.509 342 G N -0.680 107.949 108.800 -0.285 0.000 2.155 342 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.257 342 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.257 342 G C 0.311 175.220 174.900 0.016 0.000 0.983 342 G CA 0.796 45.813 45.100 -0.139 0.000 0.676 342 G HN 0.578 nan 8.290 nan 0.000 0.528 343 Y N 0.003 120.363 120.300 0.100 0.000 2.163 343 Y HA 0.100 4.650 4.550 -0.001 0.000 0.288 343 Y C 2.920 178.850 175.900 0.050 0.000 1.136 343 Y CA 1.666 59.819 58.100 0.088 0.000 1.147 343 Y CB -0.530 37.981 38.460 0.085 0.000 0.987 343 Y HN 0.377 nan 8.280 nan 0.000 0.509 344 L N -1.169 120.197 121.223 0.239 0.000 2.202 344 L HA -0.053 4.286 4.340 -0.001 0.000 0.205 344 L C 2.237 179.148 176.870 0.068 0.000 1.083 344 L CA 1.734 56.621 54.840 0.079 0.000 0.790 344 L CB -0.854 41.168 42.059 -0.062 0.000 0.942 344 L HN 0.259 nan 8.230 nan 0.000 0.452 345 T N -4.016 110.592 114.554 0.090 0.000 3.044 345 T HA 0.209 4.559 4.350 -0.001 0.000 0.250 345 T C 1.536 176.263 174.700 0.046 0.000 1.081 345 T CA 0.611 62.743 62.100 0.054 0.000 1.040 345 T CB 0.686 69.584 68.868 0.049 0.000 0.962 345 T HN 0.440 nan 8.240 nan 0.000 0.506 346 G N 1.225 110.062 108.800 0.061 0.000 2.184 346 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.264 346 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.264 346 G C -0.086 174.821 174.900 0.011 0.000 0.975 346 G CA 0.246 45.374 45.100 0.046 0.000 0.642 346 G HN 0.595 nan 8.290 nan 0.000 0.536 347 I N 3.359 123.929 120.570 -0.001 0.000 2.347 347 I HA 0.370 4.540 4.170 -0.001 0.000 0.283 347 I C -1.884 174.198 176.117 -0.059 0.000 1.058 347 I CA -3.122 58.162 61.300 -0.027 0.000 1.202 347 I CB 1.598 39.588 38.000 -0.017 0.000 1.386 347 I HN -0.089 nan 8.210 nan 0.000 0.475 348 P HA 0.274 nan 4.420 nan 0.000 0.282 348 P C -0.507 176.711 177.300 -0.138 0.000 1.274 348 P CA -0.120 62.892 63.100 -0.146 0.000 0.770 348 P CB 0.984 32.558 31.700 -0.209 0.000 0.867 349 T N 1.483 115.955 114.554 -0.137 0.000 2.865 349 T HA 0.846 5.196 4.350 -0.001 0.000 0.294 349 T C 0.045 174.668 174.700 -0.129 0.000 1.119 349 T CA -0.749 61.276 62.100 -0.125 0.000 1.007 349 T CB 1.463 70.278 68.868 -0.088 0.000 1.225 349 T HN 0.474 nan 8.240 nan 0.000 0.515 350 I N -2.936 117.565 120.570 -0.113 0.000 3.434 350 I HA 0.954 5.123 4.170 -0.001 0.000 0.317 350 I C -0.585 175.522 176.117 -0.016 0.000 1.230 350 I CA -1.496 59.766 61.300 -0.064 0.000 0.918 350 I CB 1.593 39.506 38.000 -0.144 0.000 1.337 350 I HN 1.127 nan 8.210 nan 0.000 0.482 351 G N 1.103 109.970 108.800 0.112 0.000 2.673 351 G HA2 0.671 4.631 3.960 -0.001 0.000 0.292 351 G HA3 0.671 4.631 3.960 -0.001 0.000 0.292 351 G C -1.909 173.123 174.900 0.219 0.000 1.450 351 G CA -0.676 44.474 45.100 0.083 0.000 0.837 351 G HN 0.626 nan 8.290 nan 0.000 0.505 352 I N 0.899 121.471 120.570 0.003 0.000 2.436 352 I HA 0.382 4.552 4.170 -0.001 0.000 0.289 352 I C -0.845 175.355 176.117 0.138 0.000 1.010 352 I CA -0.823 60.546 61.300 0.116 0.000 1.098 352 I CB 2.056 40.112 38.000 0.093 0.000 1.266 352 I HN 0.362 nan 8.210 nan 0.000 0.434 353 L N 6.453 127.845 121.223 0.282 0.000 2.295 353 L HA 0.437 4.777 4.340 -0.001 0.000 0.285 353 L C -0.213 176.773 176.870 0.194 0.000 1.035 353 L CA 0.012 55.050 54.840 0.329 0.000 0.806 353 L CB 1.198 43.459 42.059 0.337 0.000 1.214 353 L HN 0.474 nan 8.230 nan 0.000 0.426 354 D N 2.849 123.354 120.400 0.174 0.000 2.365 354 D HA 0.059 4.698 4.640 -0.001 0.000 0.237 354 D C 0.694 177.080 176.300 0.143 0.000 1.190 354 D CA 0.109 54.184 54.000 0.126 0.000 0.867 354 D CB 1.244 42.104 40.800 0.101 0.000 1.050 354 D HN 0.768 nan 8.370 nan 0.000 0.491 355 T N 1.508 116.143 114.554 0.135 0.000 3.072 355 T HA -0.078 4.272 4.350 -0.001 0.000 0.266 355 T C 1.144 175.913 174.700 0.115 0.000 1.127 355 T CA 0.664 62.855 62.100 0.151 0.000 1.107 355 T CB 0.207 69.160 68.868 0.142 0.000 0.910 355 T HN 0.319 nan 8.240 nan 0.000 0.513 356 E N 2.176 122.430 120.200 0.090 0.000 2.035 356 E HA 0.172 4.522 4.350 -0.001 0.000 0.191 356 E C 1.918 178.560 176.600 0.070 0.000 0.966 356 E CA 0.600 57.042 56.400 0.071 0.000 0.823 356 E CB -0.160 29.574 29.700 0.056 0.000 0.791 356 E HN 0.337 nan 8.360 nan 0.000 0.459 357 K N 0.622 121.065 120.400 0.072 0.000 2.487 357 K HA 0.030 4.349 4.320 -0.001 0.000 0.192 357 K C -0.184 176.469 176.600 0.088 0.000 1.027 357 K CA 0.189 56.518 56.287 0.070 0.000 1.054 357 K CB 0.063 32.601 32.500 0.063 0.000 0.824 357 K HN 0.007 nan 8.250 nan 0.000 0.510 358 K N 1.299 121.762 120.400 0.105 0.000 3.096 358 K HA -0.194 4.125 4.320 -0.001 0.000 0.266 358 K C -1.624 175.077 176.600 0.168 0.000 1.043 358 K CA 0.936 57.297 56.287 0.123 0.000 0.758 358 K CB -1.274 31.279 32.500 0.088 0.000 1.260 358 K HN 0.359 nan 8.250 nan 0.000 0.481 359 E N 0.073 120.378 120.200 0.176 0.000 2.212 359 E HA 0.441 4.790 4.350 -0.001 0.000 0.268 359 E C -1.032 175.707 176.600 0.231 0.000 0.902 359 E CA -1.050 55.473 56.400 0.205 0.000 0.779 359 E CB 1.371 31.146 29.700 0.125 0.000 1.172 359 E HN 0.264 nan 8.360 nan 0.000 0.409 360 Y N 1.628 121.951 120.300 0.038 0.000 2.609 360 Y HA 0.621 5.170 4.550 -0.001 0.000 0.342 360 Y C -1.729 173.957 175.900 -0.356 0.000 1.058 360 Y CA -0.880 57.112 58.100 -0.180 0.000 1.055 360 Y CB 1.554 39.841 38.460 -0.289 0.000 1.292 360 Y HN 0.559 nan 8.280 nan 0.000 0.476 361 R N 1.118 120.796 120.500 -1.370 0.000 2.633 361 R HA 0.328 4.668 4.340 -0.001 0.000 0.255 361 R C -1.974 173.721 176.300 -1.008 0.000 1.106 361 R CA -0.910 54.583 56.100 -1.011 0.000 0.959 361 R CB 0.510 30.544 30.300 -0.444 0.000 1.259 361 R HN 0.641 nan 8.270 nan 0.000 0.453 362 E N 2.265 122.074 120.200 -0.651 0.000 2.392 362 E HA 0.406 4.755 4.350 -0.001 0.000 0.259 362 E C -0.228 176.218 176.600 -0.256 0.000 1.108 362 E CA -0.291 55.893 56.400 -0.361 0.000 0.916 362 E CB 0.964 30.555 29.700 -0.182 0.000 0.989 362 E HN 0.445 nan 8.360 nan 0.000 0.432 363 I N 1.856 122.311 120.570 -0.192 0.000 2.534 363 I HA 0.162 4.331 4.170 -0.001 0.000 0.286 363 I C -0.814 175.215 176.117 -0.147 0.000 1.094 363 I CA -0.770 60.429 61.300 -0.168 0.000 1.055 363 I CB 1.773 39.662 38.000 -0.185 0.000 1.225 363 I HN 0.203 nan 8.210 nan 0.000 0.435 364 V N 6.585 126.424 119.914 -0.124 0.000 2.686 364 V HA 0.413 4.532 4.120 -0.001 0.000 0.295 364 V C 0.435 176.457 176.094 -0.121 0.000 1.057 364 V CA -0.315 61.918 62.300 -0.111 0.000 1.012 364 V CB 1.597 33.369 31.823 -0.085 0.000 1.006 364 V HN 0.475 nan 8.190 nan 0.000 0.477 365 L N 0.000 121.147 121.223 -0.127 0.000 2.949 365 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 365 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 365 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502