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 1s3m_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 0.000 176.311 176.300 0.019 0.000 1.140 201 M CA 0.000 55.308 55.300 0.014 0.000 0.988 201 M CB 0.000 32.613 32.600 0.022 0.000 1.302 202 K N 1.171 121.576 120.400 0.008 0.000 2.259 202 K HA 0.746 5.066 4.320 -0.001 0.000 0.252 202 K C -0.842 175.742 176.600 -0.025 0.000 0.936 202 K CA -0.736 55.557 56.287 0.011 0.000 0.810 202 K CB 2.642 35.153 32.500 0.018 0.000 1.143 202 K HN 0.303 nan 8.250 nan 0.000 0.427 203 I N 1.637 122.196 120.570 -0.020 0.000 2.406 203 I HA 0.245 4.414 4.170 -0.001 0.000 0.290 203 I C 0.467 176.506 176.117 -0.130 0.000 0.999 203 I CA -0.785 60.460 61.300 -0.093 0.000 1.124 203 I CB 1.887 39.839 38.000 -0.079 0.000 1.289 203 I HN 0.716 nan 8.210 nan 0.000 0.441 204 G N 7.106 115.687 108.800 -0.366 0.000 2.432 204 G HA2 0.619 4.578 3.960 -0.001 0.000 0.257 204 G HA3 0.619 4.578 3.960 -0.001 0.000 0.257 204 G C -0.545 174.160 174.900 -0.326 0.000 1.238 204 G CA -0.291 44.419 45.100 -0.649 0.000 0.838 204 G HN 0.526 nan 8.290 nan 0.000 0.547 205 I N 2.034 122.616 120.570 0.019 0.000 2.498 205 I HA 0.546 4.715 4.170 -0.001 0.000 0.290 205 I C 0.125 176.345 176.117 0.171 0.000 1.032 205 I CA -0.647 60.697 61.300 0.073 0.000 1.073 205 I CB 2.108 40.183 38.000 0.124 0.000 1.251 205 I HN 0.633 nan 8.210 nan 0.000 0.426 206 M N 3.698 123.317 119.600 0.032 0.000 2.644 206 M HA 0.807 5.286 4.480 -0.001 0.000 0.273 206 M C -1.285 174.797 176.300 -0.364 0.000 1.253 206 M CA -0.480 54.791 55.300 -0.049 0.000 0.852 206 M CB 2.575 35.248 32.600 0.122 0.000 1.708 206 M HN 0.449 nan 8.290 nan 0.000 0.471 207 S N -0.760 114.678 115.700 -0.437 0.000 2.587 207 S HA 0.378 4.848 4.470 -0.001 0.000 0.269 207 S C -1.617 172.728 174.600 -0.426 0.000 1.154 207 S CA -0.295 57.554 58.200 -0.584 0.000 0.824 207 S CB 1.455 64.465 63.200 -0.317 0.000 1.118 207 S HN 1.014 nan 8.310 nan 0.000 0.462 208 D N 1.639 121.840 120.400 -0.331 0.000 2.803 208 D HA -0.122 4.517 4.640 -0.001 0.000 0.233 208 D C 1.025 177.261 176.300 -0.108 0.000 1.182 208 D CA 1.314 55.202 54.000 -0.186 0.000 0.726 208 D CB -1.137 39.478 40.800 -0.309 0.000 0.987 208 D HN 0.760 nan 8.370 nan 0.000 0.412 209 T N -3.267 111.242 114.554 -0.075 0.000 3.035 209 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 209 T C 0.977 175.773 174.700 0.159 0.000 1.109 209 T CA 0.306 62.446 62.100 0.065 0.000 1.119 209 T CB -0.052 68.951 68.868 0.224 0.000 0.900 209 T HN 0.510 nan 8.240 nan 0.000 0.503 210 H N 2.310 121.485 119.070 0.176 0.000 2.404 210 H HA -0.165 4.390 4.556 -0.001 0.000 0.323 210 H C 0.163 175.675 175.328 0.307 0.000 1.029 210 H CA 0.996 57.202 56.048 0.263 0.000 1.111 210 H CB -1.737 28.261 29.762 0.392 0.000 1.524 210 H HN 0.485 nan 8.280 nan 0.000 0.394 211 D N -1.828 118.735 120.400 0.272 0.000 3.059 211 D HA -0.248 4.392 4.640 -0.001 0.000 0.213 211 D C 0.434 176.959 176.300 0.374 0.000 1.144 211 D CA 1.567 55.756 54.000 0.314 0.000 0.975 211 D CB -1.732 39.256 40.800 0.314 0.000 1.125 211 D HN 0.831 nan 8.370 nan 0.000 0.412 212 H N 0.507 119.717 119.070 0.233 0.000 3.330 212 H HA 0.112 4.668 4.556 -0.001 0.000 0.260 212 H C 1.546 176.937 175.328 0.105 0.000 1.439 212 H CA -0.696 55.443 56.048 0.151 0.000 1.540 212 H CB -0.024 29.730 29.762 -0.015 0.000 1.698 212 H HN -0.093 nan 8.280 nan 0.000 0.516 213 L N 6.766 128.131 121.223 0.237 0.000 2.013 213 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 213 L C -0.600 176.358 176.870 0.147 0.000 1.073 213 L CA 1.617 56.557 54.840 0.168 0.000 0.753 213 L CB -1.335 40.780 42.059 0.093 0.000 0.890 213 L HN 0.619 nan 8.230 nan 0.000 0.432 214 P HA -0.107 nan 4.420 nan 0.000 0.215 214 P C 1.198 178.556 177.300 0.097 0.000 1.157 214 P CA 1.319 64.509 63.100 0.150 0.000 0.868 214 P CB -0.009 31.802 31.700 0.184 0.000 0.788 215 N N -0.929 117.837 118.700 0.109 0.000 2.270 215 N HA -0.046 4.693 4.740 -0.001 0.000 0.181 215 N C 1.691 177.144 175.510 -0.094 0.000 1.016 215 N CA 0.816 53.779 53.050 -0.145 0.000 0.870 215 N CB -0.812 37.376 38.487 -0.499 0.000 0.979 215 N HN 0.175 nan 8.380 nan 0.000 0.431 216 I N 0.517 121.079 120.570 -0.014 0.000 2.361 216 I HA -0.221 3.949 4.170 -0.001 0.000 0.251 216 I C 2.114 178.167 176.117 -0.106 0.000 1.133 216 I CA 0.968 62.243 61.300 -0.042 0.000 1.413 216 I CB -0.019 37.968 38.000 -0.022 0.000 1.073 216 I HN 0.076 nan 8.210 nan 0.000 0.424 217 R N 0.846 121.302 120.500 -0.074 0.000 2.062 217 R HA -0.078 4.261 4.340 -0.001 0.000 0.229 217 R C 2.273 178.520 176.300 -0.088 0.000 1.128 217 R CA 1.081 57.134 56.100 -0.079 0.000 0.960 217 R CB -0.185 30.088 30.300 -0.045 0.000 0.855 217 R HN 0.230 nan 8.270 nan 0.000 0.432 218 K N 0.329 120.675 120.400 -0.091 0.000 2.152 218 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 218 K C 2.057 178.543 176.600 -0.189 0.000 1.048 218 K CA 1.405 57.621 56.287 -0.118 0.000 0.933 218 K CB -0.127 32.303 32.500 -0.118 0.000 0.721 218 K HN 0.180 nan 8.250 nan 0.000 0.447 219 A N 1.321 124.009 122.820 -0.221 0.000 1.929 219 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 219 A C 2.035 179.398 177.584 -0.368 0.000 1.176 219 A CA 0.969 52.770 52.037 -0.393 0.000 0.628 219 A CB -0.376 18.454 19.000 -0.284 0.000 0.816 219 A HN 0.158 nan 8.150 nan 0.000 0.444 220 I N -0.600 119.901 120.570 -0.115 0.000 2.546 220 I HA -0.179 3.990 4.170 -0.001 0.000 0.255 220 I C 2.335 178.465 176.117 0.022 0.000 1.163 220 I CA 1.047 62.369 61.300 0.038 0.000 1.457 220 I CB -0.380 37.623 38.000 0.006 0.000 1.092 220 I HN 0.427 nan 8.210 nan 0.000 0.434 221 E N 1.270 121.441 120.200 -0.049 0.000 2.028 221 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 221 E C 2.343 178.925 176.600 -0.029 0.000 0.984 221 E CA 1.063 57.447 56.400 -0.027 0.000 0.800 221 E CB -0.022 29.652 29.700 -0.044 0.000 0.758 221 E HN 0.398 nan 8.360 nan 0.000 0.448 222 I N 0.748 121.249 120.570 -0.114 0.000 2.194 222 I HA -0.300 3.870 4.170 -0.001 0.000 0.246 222 I C 2.089 178.208 176.117 0.003 0.000 1.093 222 I CA 1.121 62.346 61.300 -0.124 0.000 1.355 222 I CB -0.185 37.650 38.000 -0.274 0.000 1.046 222 I HN 0.070 nan 8.210 nan 0.000 0.413 223 F N 0.989 120.943 119.950 0.007 0.000 2.186 223 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 223 F C 2.396 178.206 175.800 0.017 0.000 1.090 223 F CA 1.061 59.072 58.000 0.017 0.000 1.307 223 F CB -1.136 37.891 39.000 0.044 0.000 1.019 223 F HN 0.153 nan 8.300 nan 0.000 0.489 224 N N 0.373 119.194 118.700 0.202 0.000 2.080 224 N HA -0.137 4.602 4.740 -0.001 0.000 0.189 224 N C 1.166 176.725 175.510 0.081 0.000 1.036 224 N CA 1.397 54.518 53.050 0.119 0.000 0.846 224 N CB -0.728 37.810 38.487 0.085 0.000 1.015 224 N HN 0.195 nan 8.380 nan 0.000 0.423 225 D N 1.186 121.622 120.400 0.059 0.000 2.417 225 D HA -0.071 4.568 4.640 -0.001 0.000 0.225 225 D C 0.263 176.587 176.300 0.041 0.000 0.983 225 D CA 0.942 54.963 54.000 0.035 0.000 0.949 225 D CB 0.101 40.909 40.800 0.013 0.000 0.879 225 D HN 0.381 nan 8.370 nan 0.000 0.520 226 E N -0.261 119.980 120.200 0.068 0.000 2.355 226 E HA 0.140 4.489 4.350 -0.001 0.000 0.261 226 E C 0.981 177.614 176.600 0.056 0.000 0.943 226 E CA -0.738 55.701 56.400 0.066 0.000 0.806 226 E CB 1.212 30.975 29.700 0.105 0.000 1.286 226 E HN -0.192 nan 8.360 nan 0.000 0.424 227 N N 0.212 118.935 118.700 0.039 0.000 2.022 227 N HA -0.119 4.621 4.740 -0.001 0.000 0.194 227 N C 0.057 175.579 175.510 0.020 0.000 1.057 227 N CA 1.043 54.108 53.050 0.025 0.000 0.849 227 N CB -0.043 38.453 38.487 0.016 0.000 1.044 227 N HN 0.244 nan 8.380 nan 0.000 0.424 228 V N 2.191 122.109 119.914 0.006 0.000 4.760 228 V HA -0.223 3.896 4.120 -0.001 0.000 0.419 228 V C 1.288 177.352 176.094 -0.050 0.000 0.686 228 V CA 1.193 63.467 62.300 -0.043 0.000 1.642 228 V CB -0.974 30.812 31.823 -0.061 0.000 1.965 228 V HN 0.602 nan 8.190 nan 0.000 0.481 229 E N 2.821 122.987 120.200 -0.057 0.000 2.112 229 E HA 0.056 4.405 4.350 -0.001 0.000 0.190 229 E C 0.948 177.501 176.600 -0.078 0.000 0.979 229 E CA 1.016 57.385 56.400 -0.051 0.000 0.814 229 E CB 0.285 29.959 29.700 -0.043 0.000 0.762 229 E HN 0.910 nan 8.360 nan 0.000 0.460 230 T N -0.764 113.717 114.554 -0.122 0.000 2.894 230 T HA 0.471 4.820 4.350 -0.001 0.000 0.309 230 T C -1.428 173.132 174.700 -0.234 0.000 1.208 230 T CA -0.898 61.111 62.100 -0.151 0.000 1.016 230 T CB 2.204 70.986 68.868 -0.144 0.000 1.192 230 T HN -0.053 nan 8.240 nan 0.000 0.491 231 V N 4.174 123.948 119.914 -0.233 0.000 2.444 231 V HA 0.521 4.640 4.120 -0.001 0.000 0.294 231 V C -0.095 175.882 176.094 -0.194 0.000 1.022 231 V CA -0.819 61.293 62.300 -0.312 0.000 0.850 231 V CB 1.337 32.982 31.823 -0.296 0.000 0.992 231 V HN 0.852 nan 8.190 nan 0.000 0.426 232 I N 5.030 125.492 120.570 -0.180 0.000 2.385 232 I HA 0.434 4.603 4.170 -0.001 0.000 0.294 232 I C -0.318 175.764 176.117 -0.059 0.000 0.988 232 I CA -0.330 60.900 61.300 -0.118 0.000 1.265 232 I CB 0.980 38.909 38.000 -0.117 0.000 1.388 232 I HN 0.614 nan 8.210 nan 0.000 0.480 233 H N 5.875 124.849 119.070 -0.160 0.000 2.744 233 H HA 0.309 4.864 4.556 -0.001 0.000 0.339 233 H C -0.521 174.668 175.328 -0.231 0.000 1.004 233 H CA -0.737 55.179 56.048 -0.221 0.000 1.257 233 H CB 1.883 31.438 29.762 -0.346 0.000 1.552 233 H HN 0.800 nan 8.280 nan 0.000 0.522 234 C N 2.734 121.925 119.300 -0.183 0.000 2.469 234 C HA 0.348 4.808 4.460 -0.001 0.000 0.309 234 C C 1.917 176.959 174.990 0.086 0.000 1.385 234 C CA 0.338 59.356 59.018 -0.000 0.000 1.890 234 C CB -0.759 27.001 27.740 0.034 0.000 2.245 234 C HN 0.846 nan 8.230 nan 0.000 0.530 235 G N 1.690 110.458 108.800 -0.053 0.000 2.846 235 G HA2 0.173 4.132 3.960 -0.001 0.000 0.257 235 G HA3 0.173 4.132 3.960 -0.001 0.000 0.257 235 G C -0.736 174.055 174.900 -0.182 0.000 1.253 235 G CA -0.010 45.109 45.100 0.032 0.000 0.918 235 G HN 0.587 nan 8.290 nan 0.000 0.597 236 D N 0.073 120.334 120.400 -0.233 0.000 2.295 236 D HA 0.208 4.847 4.640 -0.001 0.000 0.248 236 D C 0.436 176.612 176.300 -0.207 0.000 1.154 236 D CA -0.153 53.705 54.000 -0.237 0.000 0.857 236 D CB 1.246 41.888 40.800 -0.263 0.000 1.117 236 D HN 0.178 nan 8.370 nan 0.000 0.468 237 F N 1.265 121.136 119.950 -0.132 0.000 2.187 237 F HA -0.106 4.420 4.527 -0.001 0.000 0.295 237 F C 2.119 177.827 175.800 -0.153 0.000 1.091 237 F CA 0.004 57.939 58.000 -0.108 0.000 1.308 237 F CB -0.411 38.465 39.000 -0.206 0.000 1.030 237 F HN 0.257 nan 8.300 nan 0.000 0.487 238 V N -2.051 117.944 119.914 0.134 0.000 0.616 238 V HA -0.340 3.779 4.120 -0.001 0.000 0.092 238 V C 0.579 176.583 176.094 -0.149 0.000 1.625 238 V CA 1.075 63.360 62.300 -0.025 0.000 3.325 238 V CB -1.728 30.077 31.823 -0.030 0.000 0.601 238 V HN 0.267 nan 8.190 nan 0.000 0.614 239 S N 0.803 116.328 115.700 -0.291 0.000 2.610 239 S HA 0.590 5.060 4.470 -0.001 0.000 0.273 239 S C 0.775 175.013 174.600 -0.604 0.000 1.274 239 S CA -0.041 57.844 58.200 -0.526 0.000 1.023 239 S CB 1.639 64.319 63.200 -0.867 0.000 0.962 239 S HN 0.461 nan 8.310 nan 0.000 0.523 240 L N 1.197 122.075 121.223 -0.575 0.000 2.043 240 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 240 L C 2.231 178.875 176.870 -0.376 0.000 1.075 240 L CA 1.617 56.067 54.840 -0.650 0.000 0.752 240 L CB -0.612 40.868 42.059 -0.965 0.000 0.891 240 L HN 0.861 nan 8.230 nan 0.000 0.432 241 F N -1.965 117.945 119.950 -0.067 0.000 2.373 241 F HA -0.096 4.430 4.527 -0.001 0.000 0.300 241 F C 2.003 177.879 175.800 0.127 0.000 1.080 241 F CA 0.516 58.579 58.000 0.105 0.000 1.417 241 F CB -1.718 37.337 39.000 0.091 0.000 1.070 241 F HN -0.217 nan 8.300 nan 0.000 0.546 242 V N 1.425 121.333 119.914 -0.010 0.000 2.515 242 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 242 V C 2.527 178.826 176.094 0.342 0.000 1.058 242 V CA 1.755 64.173 62.300 0.197 0.000 1.064 242 V CB -0.542 31.380 31.823 0.166 0.000 0.675 242 V HN 0.470 nan 8.190 nan 0.000 0.461 243 I N -0.668 120.071 120.570 0.282 0.000 2.676 243 I HA -0.131 4.038 4.170 -0.001 0.000 0.259 243 I C 2.385 178.741 176.117 0.398 0.000 1.194 243 I CA 0.899 62.435 61.300 0.394 0.000 1.473 243 I CB -0.355 37.776 38.000 0.218 0.000 1.096 243 I HN 0.218 nan 8.210 nan 0.000 0.443 244 K N 0.725 121.347 120.400 0.370 0.000 2.211 244 K HA -0.099 4.221 4.320 -0.001 0.000 0.203 244 K C 1.811 178.505 176.600 0.158 0.000 1.050 244 K CA 0.895 57.338 56.287 0.259 0.000 0.945 244 K CB -0.119 32.538 32.500 0.262 0.000 0.732 244 K HN 0.305 nan 8.250 nan 0.000 0.451 245 E N -0.105 120.162 120.200 0.113 0.000 2.204 245 E HA -0.084 4.266 4.350 -0.001 0.000 0.194 245 E C 1.661 178.173 176.600 -0.148 0.000 0.989 245 E CA 0.706 57.067 56.400 -0.065 0.000 0.824 245 E CB -0.174 29.410 29.700 -0.193 0.000 0.756 245 E HN 0.255 nan 8.360 nan 0.000 0.477 246 F N 1.864 121.888 119.950 0.123 0.000 2.748 246 F HA -0.030 4.497 4.527 -0.001 0.000 0.299 246 F C 2.212 178.060 175.800 0.079 0.000 1.154 246 F CA 0.648 58.713 58.000 0.108 0.000 1.446 246 F CB -0.178 38.889 39.000 0.111 0.000 1.112 246 F HN 0.113 nan 8.300 nan 0.000 0.584 247 E N -0.501 119.810 120.200 0.186 0.000 2.265 247 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 247 E C 1.121 177.776 176.600 0.092 0.000 0.996 247 E CA 1.277 57.749 56.400 0.120 0.000 0.832 247 E CB -0.510 29.233 29.700 0.071 0.000 0.756 247 E HN 0.265 nan 8.360 nan 0.000 0.491 248 N N 0.519 119.265 118.700 0.077 0.000 2.461 248 N HA 0.066 4.805 4.740 -0.001 0.000 0.188 248 N C -0.291 175.269 175.510 0.084 0.000 1.134 248 N CA 0.098 53.181 53.050 0.056 0.000 0.878 248 N CB 0.102 38.602 38.487 0.022 0.000 0.972 248 N HN 0.176 nan 8.380 nan 0.000 0.456 249 L N 0.517 121.825 121.223 0.141 0.000 2.290 249 L HA 0.211 4.551 4.340 -0.001 0.000 0.284 249 L C 0.877 177.822 176.870 0.125 0.000 1.078 249 L CA 0.024 54.972 54.840 0.180 0.000 0.815 249 L CB 0.597 42.850 42.059 0.324 0.000 1.162 249 L HN 0.034 nan 8.230 nan 0.000 0.435 250 N N 3.071 121.830 118.700 0.099 0.000 2.062 250 N HA -0.007 4.732 4.740 -0.001 0.000 0.191 250 N C 0.544 176.081 175.510 0.045 0.000 1.042 250 N CA 1.014 54.101 53.050 0.062 0.000 0.845 250 N CB -0.179 38.340 38.487 0.053 0.000 1.024 250 N HN 0.787 nan 8.380 nan 0.000 0.424 251 A N 1.820 124.661 122.820 0.036 0.000 2.492 251 A HA 0.019 4.339 4.320 -0.001 0.000 0.236 251 A C 0.330 177.908 177.584 -0.010 0.000 1.078 251 A CA -0.311 51.722 52.037 -0.007 0.000 0.773 251 A CB -0.049 18.918 19.000 -0.055 0.000 1.023 251 A HN 0.480 nan 8.150 nan 0.000 0.504 252 N N 0.240 118.918 118.700 -0.036 0.000 2.381 252 N HA 0.349 5.089 4.740 -0.001 0.000 0.254 252 N C -0.772 174.698 175.510 -0.066 0.000 1.264 252 N CA -0.013 53.013 53.050 -0.041 0.000 0.942 252 N CB 0.824 39.282 38.487 -0.049 0.000 1.190 252 N HN 0.509 nan 8.380 nan 0.000 0.495 253 I N 0.149 120.674 120.570 -0.075 0.000 2.474 253 I HA 0.375 4.544 4.170 -0.001 0.000 0.294 253 I C -0.350 175.699 176.117 -0.113 0.000 1.005 253 I CA -0.847 60.389 61.300 -0.105 0.000 1.113 253 I CB 1.681 39.601 38.000 -0.134 0.000 1.289 253 I HN 0.369 nan 8.210 nan 0.000 0.436 254 I N 5.540 126.038 120.570 -0.119 0.000 2.411 254 I HA 0.582 4.751 4.170 -0.001 0.000 0.284 254 I C -0.109 175.950 176.117 -0.096 0.000 1.012 254 I CA -0.298 60.931 61.300 -0.119 0.000 1.119 254 I CB 1.631 39.548 38.000 -0.138 0.000 1.261 254 I HN 0.584 nan 8.210 nan 0.000 0.448 255 A N 4.285 127.045 122.820 -0.099 0.000 2.346 255 A HA 0.931 5.250 4.320 -0.001 0.000 0.313 255 A C -0.464 177.039 177.584 -0.135 0.000 1.140 255 A CA -0.550 51.462 52.037 -0.042 0.000 0.826 255 A CB 2.036 21.107 19.000 0.119 0.000 1.332 255 A HN 0.520 nan 8.150 nan 0.000 0.457 256 T N -0.217 114.283 114.554 -0.090 0.000 2.906 256 T HA 0.564 4.914 4.350 -0.001 0.000 0.295 256 T C -1.555 173.072 174.700 -0.122 0.000 1.061 256 T CA -0.049 61.949 62.100 -0.170 0.000 1.000 256 T CB 0.469 69.278 68.868 -0.099 0.000 1.103 256 T HN 0.337 nan 8.240 nan 0.000 0.486 257 Y N 1.192 121.476 120.300 -0.027 0.000 2.377 257 Y HA 0.499 5.048 4.550 -0.001 0.000 0.330 257 Y C 1.159 176.965 175.900 -0.156 0.000 1.108 257 Y CA -0.287 57.789 58.100 -0.041 0.000 1.308 257 Y CB 0.600 39.030 38.460 -0.050 0.000 1.216 257 Y HN 0.713 nan 8.280 nan 0.000 0.518 258 G N 2.092 110.806 108.800 -0.143 0.000 2.451 258 G HA2 0.092 4.052 3.960 -0.001 0.000 0.303 258 G HA3 0.092 4.052 3.960 -0.001 0.000 0.303 258 G C 0.659 175.303 174.900 -0.427 0.000 1.166 258 G CA -0.865 43.785 45.100 -0.750 0.000 0.884 258 G HN 0.774 nan 8.290 nan 0.000 0.514 259 N N 0.661 119.007 118.700 -0.590 0.000 2.519 259 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 259 N C 0.867 176.259 175.510 -0.197 0.000 1.062 259 N CA 0.685 53.397 53.050 -0.564 0.000 0.910 259 N CB 0.030 38.056 38.487 -0.768 0.000 0.958 259 N HN 0.466 nan 8.380 nan 0.000 0.445 260 N N 0.625 119.256 118.700 -0.115 0.000 2.356 260 N HA -0.014 4.725 4.740 -0.001 0.000 0.178 260 N C -0.735 174.750 175.510 -0.041 0.000 1.075 260 N CA 0.121 53.159 53.050 -0.021 0.000 0.889 260 N CB 0.190 38.730 38.487 0.089 0.000 0.999 260 N HN 0.208 nan 8.380 nan 0.000 0.464 261 D N 0.638 121.002 120.400 -0.060 0.000 2.346 261 D HA 0.056 4.696 4.640 -0.001 0.000 0.267 261 D C 1.318 177.561 176.300 -0.095 0.000 1.320 261 D CA 0.137 54.111 54.000 -0.044 0.000 0.951 261 D CB 0.832 41.665 40.800 0.055 0.000 1.079 261 D HN 0.211 nan 8.370 nan 0.000 0.509 262 G N 2.182 110.920 108.800 -0.102 0.000 2.453 262 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.215 262 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.215 262 G C 0.778 175.590 174.900 -0.146 0.000 1.147 262 G CA -0.051 44.982 45.100 -0.113 0.000 0.802 262 G HN 0.291 nan 8.290 nan 0.000 0.535 263 E N 1.004 121.099 120.200 -0.174 0.000 2.325 263 E HA 0.187 4.537 4.350 -0.001 0.000 0.295 263 E C 1.260 177.736 176.600 -0.208 0.000 1.461 263 E CA -0.302 55.978 56.400 -0.200 0.000 1.698 263 E CB 0.307 29.851 29.700 -0.260 0.000 1.496 263 E HN 0.405 nan 8.360 nan 0.000 0.474 264 R N -0.227 120.129 120.500 -0.239 0.000 2.115 264 R HA -0.190 4.150 4.340 -0.001 0.000 0.239 264 R C 2.027 178.240 176.300 -0.145 0.000 1.133 264 R CA 1.884 57.783 56.100 -0.333 0.000 0.935 264 R CB -0.418 29.532 30.300 -0.583 0.000 0.853 264 R HN 0.293 nan 8.270 nan 0.000 0.433 265 C N 0.083 119.314 119.300 -0.115 0.000 2.467 265 C HA 0.014 4.474 4.460 -0.001 0.000 0.279 265 C C 2.482 177.457 174.990 -0.025 0.000 1.347 265 C CA 0.295 59.293 59.018 -0.034 0.000 1.748 265 C CB -0.445 27.279 27.740 -0.027 0.000 1.977 265 C HN 0.373 nan 8.230 nan 0.000 0.501 266 K N 0.648 120.996 120.400 -0.086 0.000 2.097 266 K HA -0.091 4.229 4.320 -0.001 0.000 0.206 266 K C 1.684 178.152 176.600 -0.220 0.000 1.049 266 K CA 1.090 57.300 56.287 -0.128 0.000 0.933 266 K CB -0.463 31.892 32.500 -0.242 0.000 0.717 266 K HN 0.268 nan 8.250 nan 0.000 0.442 267 L N 1.016 122.099 121.223 -0.234 0.000 2.093 267 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 267 L C 2.090 178.889 176.870 -0.117 0.000 1.085 267 L CA 1.729 56.413 54.840 -0.260 0.000 0.755 267 L CB -0.410 41.505 42.059 -0.240 0.000 0.904 267 L HN 0.125 nan 8.230 nan 0.000 0.435 268 K N -0.562 119.833 120.400 -0.009 0.000 2.057 268 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 268 K C 1.848 178.472 176.600 0.040 0.000 1.050 268 K CA 1.533 57.827 56.287 0.012 0.000 0.935 268 K CB 0.021 32.566 32.500 0.075 0.000 0.715 268 K HN 0.443 nan 8.250 nan 0.000 0.439 269 E N -0.370 119.889 120.200 0.098 0.000 2.017 269 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 269 E C 1.874 178.605 176.600 0.219 0.000 0.997 269 E CA 1.494 57.989 56.400 0.158 0.000 0.804 269 E CB -0.264 29.574 29.700 0.230 0.000 0.757 269 E HN 0.396 nan 8.360 nan 0.000 0.448 270 W N 1.299 122.563 121.300 -0.060 0.000 2.342 270 W HA -0.095 4.564 4.660 -0.001 0.000 0.297 270 W C 2.116 178.593 176.519 -0.069 0.000 1.213 270 W CA 0.606 57.917 57.345 -0.056 0.000 1.251 270 W CB -0.789 28.632 29.460 -0.064 0.000 1.136 270 W HN 0.074 nan 8.180 nan 0.000 0.526 271 L N 0.085 121.383 121.223 0.125 0.000 2.017 271 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 271 L C 2.427 179.302 176.870 0.008 0.000 1.073 271 L CA 1.561 56.403 54.840 0.003 0.000 0.745 271 L CB -0.612 41.383 42.059 -0.106 0.000 0.894 271 L HN -0.067 nan 8.230 nan 0.000 0.432 272 K N -0.398 120.011 120.400 0.014 0.000 2.097 272 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 272 K C 1.624 178.224 176.600 -0.000 0.000 1.050 272 K CA 1.296 57.584 56.287 0.002 0.000 0.938 272 K CB -0.153 32.350 32.500 0.005 0.000 0.718 272 K HN 0.326 nan 8.250 nan 0.000 0.442 273 D N 1.093 121.492 120.400 -0.001 0.000 2.182 273 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 273 D C 1.687 177.969 176.300 -0.031 0.000 0.986 273 D CA 0.898 54.875 54.000 -0.038 0.000 0.847 273 D CB -0.022 40.716 40.800 -0.104 0.000 0.942 273 D HN 0.139 nan 8.370 nan 0.000 0.467 274 I N 0.090 120.658 120.570 -0.003 0.000 2.830 274 I HA -0.031 4.138 4.170 -0.001 0.000 0.263 274 I C 0.391 176.514 176.117 0.011 0.000 1.230 274 I CA 0.645 61.954 61.300 0.015 0.000 1.480 274 I CB -0.819 37.217 38.000 0.059 0.000 1.095 274 I HN 0.048 nan 8.210 nan 0.000 0.455 275 N N 0.356 119.056 118.700 0.000 0.000 5.698 275 N HA -0.055 4.684 4.740 -0.001 0.000 0.140 275 N C 0.748 176.251 175.510 -0.012 0.000 1.032 275 N CA -0.030 53.017 53.050 -0.005 0.000 1.114 275 N CB 0.588 39.075 38.487 0.000 0.000 1.506 275 N HN 0.135 nan 8.380 nan 0.000 1.091 276 E N 1.838 122.031 120.200 -0.012 0.000 2.267 276 E HA -0.247 4.102 4.350 -0.001 0.000 0.197 276 E C 0.630 177.219 176.600 -0.017 0.000 0.998 276 E CA 1.128 57.521 56.400 -0.013 0.000 0.830 276 E CB 0.047 29.741 29.700 -0.010 0.000 0.751 276 E HN 0.661 nan 8.360 nan 0.000 0.491 277 E N 0.948 121.136 120.200 -0.020 0.000 2.106 277 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 277 E C 0.152 176.729 176.600 -0.038 0.000 0.984 277 E CA 0.187 56.571 56.400 -0.026 0.000 0.806 277 E CB -0.034 29.651 29.700 -0.026 0.000 0.750 277 E HN 0.276 nan 8.360 nan 0.000 0.458 278 N N 1.502 120.176 118.700 -0.042 0.000 2.356 278 N HA 0.001 4.740 4.740 -0.001 0.000 0.252 278 N C 0.082 175.551 175.510 -0.069 0.000 1.241 278 N CA 0.739 53.752 53.050 -0.062 0.000 0.861 278 N CB 0.379 38.828 38.487 -0.063 0.000 1.075 278 N HN 0.213 nan 8.380 nan 0.000 0.461 279 I N -1.677 118.839 120.570 -0.090 0.000 2.934 279 I HA 0.694 4.864 4.170 -0.001 0.000 0.306 279 I C -0.906 175.120 176.117 -0.151 0.000 1.110 279 I CA -1.067 60.175 61.300 -0.097 0.000 1.019 279 I CB 2.476 40.431 38.000 -0.075 0.000 1.227 279 I HN 0.379 nan 8.210 nan 0.000 0.434 280 I N 2.752 123.207 120.570 -0.192 0.000 2.667 280 I HA 0.487 4.656 4.170 -0.001 0.000 0.288 280 I C -2.167 173.704 176.117 -0.410 0.000 1.267 280 I CA 0.217 61.303 61.300 -0.357 0.000 1.055 280 I CB 1.876 39.575 38.000 -0.502 0.000 1.294 280 I HN 0.886 nan 8.210 nan 0.000 0.429 281 D N 3.745 123.919 120.400 -0.377 0.000 2.626 281 D HA 0.324 4.963 4.640 -0.001 0.000 0.278 281 D C 0.104 176.312 176.300 -0.154 0.000 1.211 281 D CA -0.276 53.629 54.000 -0.158 0.000 0.903 281 D CB 2.059 42.844 40.800 -0.026 0.000 1.408 281 D HN 0.448 nan 8.370 nan 0.000 0.454 282 D N -0.378 120.011 120.400 -0.018 0.000 2.144 282 D HA 0.004 4.643 4.640 -0.001 0.000 0.200 282 D C -0.033 175.781 176.300 -0.811 0.000 0.978 282 D CA 1.213 55.015 54.000 -0.330 0.000 0.833 282 D CB 0.218 40.800 40.800 -0.364 0.000 0.961 282 D HN 0.209 nan 8.370 nan 0.000 0.470 283 F N 0.460 120.408 119.950 -0.003 0.000 2.539 283 F HA 0.359 4.885 4.527 -0.001 0.000 0.318 283 F C -0.056 175.640 175.800 -0.173 0.000 1.135 283 F CA -1.041 56.874 58.000 -0.142 0.000 0.915 283 F CB 1.941 40.930 39.000 -0.019 0.000 1.176 283 F HN -0.323 nan 8.300 nan 0.000 0.440 284 I N 2.047 122.517 120.570 -0.167 0.000 2.404 284 I HA 0.314 4.483 4.170 -0.001 0.000 0.293 284 I C -0.216 175.837 176.117 -0.107 0.000 0.992 284 I CA -0.493 60.747 61.300 -0.100 0.000 1.149 284 I CB 1.639 39.566 38.000 -0.121 0.000 1.315 284 I HN 0.500 nan 8.210 nan 0.000 0.446 285 S N 6.666 122.409 115.700 0.073 0.000 2.667 285 S HA 0.719 5.188 4.470 -0.001 0.000 0.304 285 S C -0.604 174.129 174.600 0.222 0.000 1.135 285 S CA -0.420 57.922 58.200 0.237 0.000 1.125 285 S CB 0.145 63.571 63.200 0.376 0.000 0.996 285 S HN 0.468 nan 8.310 nan 0.000 0.474 286 V N 1.991 122.045 119.914 0.233 0.000 3.159 286 V HA 0.768 4.887 4.120 -0.001 0.000 0.308 286 V C -0.829 175.417 176.094 0.254 0.000 1.190 286 V CA -1.145 61.263 62.300 0.180 0.000 1.037 286 V CB 1.762 33.620 31.823 0.059 0.000 1.060 286 V HN 0.730 nan 8.190 nan 0.000 0.437 287 E N 1.081 121.386 120.200 0.177 0.000 2.179 287 E HA 0.806 5.155 4.350 -0.001 0.000 0.275 287 E C -1.367 175.310 176.600 0.128 0.000 0.945 287 E CA -0.696 55.826 56.400 0.205 0.000 0.792 287 E CB 1.750 31.534 29.700 0.141 0.000 1.125 287 E HN 0.763 nan 8.360 nan 0.000 0.397 288 I N 2.773 123.454 120.570 0.186 0.000 2.752 288 I HA 0.201 4.371 4.170 -0.001 0.000 0.295 288 I C -0.692 175.527 176.117 0.171 0.000 1.219 288 I CA -0.971 60.374 61.300 0.075 0.000 1.030 288 I CB 2.180 40.095 38.000 -0.142 0.000 1.259 288 I HN 0.605 nan 8.210 nan 0.000 0.423 289 D N 4.391 124.851 120.400 0.100 0.000 2.720 289 D HA -0.187 4.452 4.640 -0.001 0.000 0.229 289 D C -0.252 176.118 176.300 0.116 0.000 1.198 289 D CA 1.405 55.466 54.000 0.102 0.000 0.639 289 D CB -0.555 40.311 40.800 0.109 0.000 1.003 289 D HN 0.811 nan 8.370 nan 0.000 0.411 290 D N -1.728 118.734 120.400 0.102 0.000 2.983 290 D HA -0.236 4.403 4.640 -0.001 0.000 0.225 290 D C 0.347 176.705 176.300 0.098 0.000 1.174 290 D CA 0.761 54.812 54.000 0.085 0.000 0.831 290 D CB -1.123 39.713 40.800 0.059 0.000 1.104 290 D HN 0.485 nan 8.370 nan 0.000 0.421 291 L N -0.321 120.998 121.223 0.161 0.000 2.386 291 L HA 0.380 4.719 4.340 -0.001 0.000 0.271 291 L C 0.470 177.478 176.870 0.229 0.000 0.993 291 L CA -0.808 54.116 54.840 0.140 0.000 0.819 291 L CB 2.122 44.260 42.059 0.131 0.000 1.294 291 L HN -0.311 nan 8.230 nan 0.000 0.414 292 K N 2.895 123.372 120.400 0.128 0.000 2.253 292 K HA 0.485 4.804 4.320 -0.001 0.000 0.277 292 K C -1.275 175.512 176.600 0.310 0.000 1.053 292 K CA -0.335 56.098 56.287 0.245 0.000 0.892 292 K CB 0.956 33.528 32.500 0.119 0.000 1.102 292 K HN 0.179 nan 8.250 nan 0.000 0.469 293 F N 2.347 122.468 119.950 0.285 0.000 2.425 293 F HA 0.416 4.942 4.527 -0.001 0.000 0.331 293 F C -0.153 175.762 175.800 0.191 0.000 1.085 293 F CA -0.919 57.216 58.000 0.225 0.000 1.028 293 F CB 0.821 39.877 39.000 0.094 0.000 1.177 293 F HN 0.341 nan 8.300 nan 0.000 0.487 294 F N 4.436 124.369 119.950 -0.028 0.000 2.499 294 F HA 0.668 5.194 4.527 -0.001 0.000 0.333 294 F C -1.201 174.577 175.800 -0.036 0.000 1.138 294 F CA -0.999 56.809 58.000 -0.320 0.000 0.945 294 F CB 0.677 39.075 39.000 -1.003 0.000 1.181 294 F HN 0.240 nan 8.300 nan 0.000 0.435 295 I N 5.160 125.402 120.570 -0.548 0.000 2.474 295 I HA 0.625 4.795 4.170 -0.001 0.000 0.294 295 I C -0.193 175.674 176.117 -0.417 0.000 1.005 295 I CA -0.617 60.504 61.300 -0.299 0.000 1.113 295 I CB 2.225 40.138 38.000 -0.146 0.000 1.289 295 I HN 0.618 nan 8.210 nan 0.000 0.436 296 T N 2.358 116.838 114.554 -0.124 0.000 2.733 296 T HA 0.275 4.624 4.350 -0.001 0.000 0.312 296 T C -1.645 173.149 174.700 0.157 0.000 1.590 296 T CA -0.574 61.510 62.100 -0.026 0.000 1.005 296 T CB 1.217 70.162 68.868 0.129 0.000 1.528 296 T HN 0.666 nan 8.240 nan 0.000 0.496 297 H N 0.259 119.375 119.070 0.077 0.000 2.502 297 H HA 0.538 5.093 4.556 -0.001 0.000 0.327 297 H C 1.518 177.000 175.328 0.256 0.000 1.099 297 H CA 0.960 57.100 56.048 0.154 0.000 1.323 297 H CB 1.206 31.040 29.762 0.121 0.000 1.450 297 H HN 0.776 nan 8.280 nan 0.000 0.502 298 G N 2.853 111.724 108.800 0.119 0.000 2.517 298 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.222 298 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.222 298 G C 1.315 176.257 174.900 0.068 0.000 1.109 298 G CA 1.272 46.527 45.100 0.258 0.000 0.746 298 G HN 1.040 nan 8.290 nan 0.000 0.576 299 H N 0.151 118.990 119.070 -0.384 0.000 1.682 299 H HA -0.284 4.272 4.556 -0.001 0.000 0.142 299 H C 0.218 175.255 175.328 -0.484 0.000 1.197 299 H CA 1.812 57.471 56.048 -0.649 0.000 1.770 299 H CB -0.348 29.264 29.762 -0.250 0.000 2.113 299 H HN 0.480 nan 8.280 nan 0.000 0.894 300 H N 0.816 119.864 119.070 -0.036 0.000 2.685 300 H HA 0.029 4.584 4.556 -0.001 0.000 0.286 300 H C 1.012 176.367 175.328 0.046 0.000 1.102 300 H CA 0.109 56.148 56.048 -0.016 0.000 1.254 300 H CB 1.466 31.232 29.762 0.007 0.000 1.397 300 H HN 0.573 nan 8.280 nan 0.000 0.473 301 Q N 2.806 122.668 119.800 0.102 0.000 2.124 301 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 301 Q C 1.600 177.619 176.000 0.032 0.000 0.977 301 Q CA 1.945 57.779 55.803 0.053 0.000 0.850 301 Q CB 0.390 29.153 28.738 0.042 0.000 0.901 301 Q HN 0.662 nan 8.270 nan 0.000 0.429 302 S N -0.463 115.264 115.700 0.046 0.000 2.359 302 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 302 S C 1.980 176.569 174.600 -0.018 0.000 1.035 302 S CA 1.425 59.629 58.200 0.007 0.000 1.018 302 S CB -0.802 62.403 63.200 0.008 0.000 0.876 302 S HN 0.255 nan 8.310 nan 0.000 0.448 303 V N 2.092 122.013 119.914 0.011 0.000 2.358 303 V HA -0.097 4.023 4.120 -0.001 0.000 0.246 303 V C 2.444 178.509 176.094 -0.047 0.000 1.047 303 V CA 1.672 63.946 62.300 -0.044 0.000 1.035 303 V CB -0.933 30.879 31.823 -0.017 0.000 0.658 303 V HN 0.438 nan 8.190 nan 0.000 0.452 304 L N 0.566 121.819 121.223 0.050 0.000 2.012 304 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 304 L C 2.414 179.222 176.870 -0.104 0.000 1.073 304 L CA 2.428 57.273 54.840 0.008 0.000 0.748 304 L CB -0.670 41.356 42.059 -0.055 0.000 0.891 304 L HN 0.389 nan 8.230 nan 0.000 0.431 305 E N -0.573 119.570 120.200 -0.094 0.000 2.077 305 E HA -0.293 4.056 4.350 -0.001 0.000 0.193 305 E C 2.274 178.815 176.600 -0.099 0.000 0.989 305 E CA 2.053 58.397 56.400 -0.093 0.000 0.800 305 E CB -0.387 29.273 29.700 -0.066 0.000 0.746 305 E HN 0.582 nan 8.360 nan 0.000 0.452 306 M N -0.473 119.058 119.600 -0.115 0.000 2.175 306 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 306 M C 2.062 178.265 176.300 -0.161 0.000 1.063 306 M CA 1.800 57.024 55.300 -0.126 0.000 1.119 306 M CB -0.101 32.416 32.600 -0.137 0.000 1.377 306 M HN 0.208 nan 8.290 nan 0.000 0.415 307 A N 0.671 123.326 122.820 -0.274 0.000 1.972 307 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 307 A C 1.929 179.447 177.584 -0.109 0.000 1.169 307 A CA 1.494 53.311 52.037 -0.367 0.000 0.635 307 A CB -0.806 17.619 19.000 -0.958 0.000 0.810 307 A HN 0.637 nan 8.150 nan 0.000 0.446 308 I N -1.513 119.002 120.570 -0.093 0.000 2.400 308 I HA -0.109 4.060 4.170 -0.001 0.000 0.248 308 I C 2.311 178.412 176.117 -0.025 0.000 1.109 308 I CA 1.108 62.387 61.300 -0.034 0.000 1.425 308 I CB -0.067 37.905 38.000 -0.047 0.000 1.094 308 I HN 0.068 nan 8.210 nan 0.000 0.425 309 K N 0.903 121.276 120.400 -0.045 0.000 2.211 309 K HA -0.107 4.212 4.320 -0.001 0.000 0.203 309 K C 2.264 178.841 176.600 -0.037 0.000 1.050 309 K CA 1.442 57.705 56.287 -0.041 0.000 0.945 309 K CB -0.286 32.184 32.500 -0.049 0.000 0.732 309 K HN 0.380 nan 8.250 nan 0.000 0.451 310 S N -1.134 114.543 115.700 -0.037 0.000 2.368 310 S HA -0.032 4.437 4.470 -0.001 0.000 0.224 310 S C 1.760 176.335 174.600 -0.041 0.000 1.029 310 S CA 1.102 59.277 58.200 -0.041 0.000 0.988 310 S CB -0.456 62.719 63.200 -0.043 0.000 0.838 310 S HN 0.402 nan 8.310 nan 0.000 0.462 311 G N 0.897 109.686 108.800 -0.019 0.000 2.179 311 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.260 311 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.260 311 G C 0.538 175.386 174.900 -0.086 0.000 0.977 311 G CA 0.405 45.485 45.100 -0.033 0.000 0.641 311 G HN 0.559 nan 8.290 nan 0.000 0.533 312 L N -0.940 120.192 121.223 -0.152 0.000 2.610 312 L HA 0.301 4.641 4.340 -0.001 0.000 0.232 312 L C 0.774 177.224 176.870 -0.700 0.000 1.149 312 L CA 0.420 55.017 54.840 -0.406 0.000 0.872 312 L CB -0.150 41.598 42.059 -0.519 0.000 0.992 312 L HN 0.342 nan 8.230 nan 0.000 0.447 313 Y N -1.865 118.415 120.300 -0.033 0.000 2.576 313 Y HA 0.235 4.784 4.550 -0.001 0.000 0.346 313 Y C 0.771 176.639 175.900 -0.054 0.000 1.018 313 Y CA -1.069 57.021 58.100 -0.017 0.000 1.050 313 Y CB 1.244 39.717 38.460 0.022 0.000 1.280 313 Y HN -0.184 nan 8.280 nan 0.000 0.474 314 D N 0.249 120.693 120.400 0.073 0.000 2.269 314 D HA 0.090 4.730 4.640 -0.001 0.000 0.220 314 D C -0.351 175.881 176.300 -0.114 0.000 0.962 314 D CA 1.255 55.227 54.000 -0.046 0.000 0.884 314 D CB 0.707 41.447 40.800 -0.099 0.000 1.023 314 D HN 0.124 nan 8.370 nan 0.000 0.484 315 V N 1.567 121.331 119.914 -0.250 0.000 2.604 315 V HA 0.373 4.492 4.120 -0.001 0.000 0.305 315 V C -0.205 175.810 176.094 -0.132 0.000 1.043 315 V CA -0.735 61.367 62.300 -0.331 0.000 0.888 315 V CB 2.717 34.018 31.823 -0.870 0.000 0.995 315 V HN -0.203 nan 8.190 nan 0.000 0.429 316 V N 5.698 125.610 119.914 -0.002 0.000 2.531 316 V HA 0.575 4.694 4.120 -0.001 0.000 0.301 316 V C -0.487 175.710 176.094 0.173 0.000 1.034 316 V CA -0.380 61.991 62.300 0.118 0.000 0.865 316 V CB 1.865 33.763 31.823 0.125 0.000 0.995 316 V HN 0.686 nan 8.190 nan 0.000 0.424 317 I N 5.967 126.660 120.570 0.205 0.000 2.465 317 I HA 0.682 4.852 4.170 -0.001 0.000 0.291 317 I C -0.802 175.455 176.117 0.233 0.000 1.014 317 I CA -0.692 60.709 61.300 0.169 0.000 1.093 317 I CB 1.892 39.961 38.000 0.115 0.000 1.267 317 I HN 0.832 nan 8.210 nan 0.000 0.431 318 Y N 3.235 123.553 120.300 0.030 0.000 2.705 318 Y HA 0.898 5.448 4.550 -0.001 0.000 0.332 318 Y C -0.060 175.841 175.900 0.000 0.000 1.221 318 Y CA -0.645 57.474 58.100 0.032 0.000 1.059 318 Y CB 1.323 39.825 38.460 0.069 0.000 1.298 318 Y HN 0.548 nan 8.280 nan 0.000 0.459 319 G N -0.573 108.178 108.800 -0.081 0.000 3.190 319 G HA2 0.318 4.278 3.960 -0.001 0.000 0.191 319 G HA3 0.318 4.278 3.960 -0.001 0.000 0.191 319 G C -0.086 174.767 174.900 -0.079 0.000 1.523 319 G CA 0.642 45.623 45.100 -0.199 0.000 0.842 319 G HN 1.277 nan 8.290 nan 0.000 0.782 320 H N -0.592 118.218 119.070 -0.434 0.000 5.221 320 H HA -0.359 4.196 4.556 -0.001 0.000 0.062 320 H C 2.124 177.516 175.328 0.106 0.000 0.536 320 H CA 4.465 60.293 56.048 -0.367 0.000 1.025 320 H CB -1.518 27.979 29.762 -0.442 0.000 0.517 320 H HN 0.761 nan 8.280 nan 0.000 0.752 321 T N -2.957 111.577 114.554 -0.033 0.000 2.915 321 T HA -0.138 4.212 4.350 -0.001 0.000 0.269 321 T C 1.075 175.834 174.700 0.099 0.000 1.071 321 T CA 1.594 63.671 62.100 -0.038 0.000 1.132 321 T CB -0.461 68.463 68.868 0.094 0.000 0.878 321 T HN 0.866 nan 8.240 nan 0.000 0.479 322 H N -0.260 118.757 119.070 -0.089 0.000 3.080 322 H HA -0.108 4.447 4.556 -0.001 0.000 0.254 322 H C -0.558 174.741 175.328 -0.049 0.000 1.179 322 H CA 0.673 56.689 56.048 -0.054 0.000 1.144 322 H CB -1.232 28.507 29.762 -0.038 0.000 1.261 322 H HN 0.432 nan 8.280 nan 0.000 0.333 323 E N 1.403 121.634 120.200 0.053 0.000 2.183 323 E HA 0.224 4.573 4.350 -0.001 0.000 0.250 323 E C -0.399 176.200 176.600 -0.002 0.000 0.901 323 E CA -0.914 55.507 56.400 0.034 0.000 0.741 323 E CB 0.400 30.130 29.700 0.050 0.000 1.182 323 E HN 0.293 nan 8.360 nan 0.000 0.425 324 R N 1.415 121.915 120.500 -0.001 0.000 2.537 324 R HA 0.508 4.847 4.340 -0.001 0.000 0.280 324 R C -0.372 175.960 176.300 0.053 0.000 1.058 324 R CA -0.530 55.572 56.100 0.004 0.000 1.057 324 R CB 0.558 30.875 30.300 0.027 0.000 0.973 324 R HN 0.170 nan 8.270 nan 0.000 0.438 325 V N 3.268 123.223 119.914 0.069 0.000 3.188 325 V HA 0.747 4.866 4.120 -0.001 0.000 0.305 325 V C -2.047 174.175 176.094 0.214 0.000 1.232 325 V CA -0.919 61.457 62.300 0.127 0.000 1.043 325 V CB 2.167 34.051 31.823 0.102 0.000 1.068 325 V HN 0.765 nan 8.190 nan 0.000 0.439 326 F N 4.718 124.689 119.950 0.036 0.000 3.361 326 F HA 0.609 5.136 4.527 -0.001 0.000 0.390 326 F C -0.645 175.174 175.800 0.031 0.000 1.251 326 F CA -0.272 57.735 58.000 0.013 0.000 1.260 326 F CB 0.768 39.845 39.000 0.128 0.000 1.847 326 F HN 0.682 nan 8.300 nan 0.000 0.673 327 E N 2.172 122.177 120.200 -0.325 0.000 2.449 327 E HA 0.634 4.984 4.350 -0.001 0.000 0.254 327 E C -1.513 174.913 176.600 -0.291 0.000 0.907 327 E CA -1.256 54.929 56.400 -0.357 0.000 0.840 327 E CB 2.607 32.220 29.700 -0.146 0.000 1.459 327 E HN 0.465 nan 8.360 nan 0.000 0.407 328 E N 0.254 120.333 120.200 -0.201 0.000 2.275 328 E HA 0.451 4.801 4.350 -0.001 0.000 0.270 328 E C -2.102 174.450 176.600 -0.080 0.000 0.882 328 E CA -0.949 55.374 56.400 -0.129 0.000 0.758 328 E CB 2.474 32.096 29.700 -0.129 0.000 1.195 328 E HN 0.350 nan 8.360 nan 0.000 0.419 329 V N 4.273 124.155 119.914 -0.053 0.000 2.577 329 V HA 0.341 4.461 4.120 -0.001 0.000 0.294 329 V C -1.327 174.749 176.094 -0.030 0.000 1.052 329 V CA -0.334 61.943 62.300 -0.039 0.000 0.891 329 V CB 1.497 33.300 31.823 -0.033 0.000 1.017 329 V HN 0.936 nan 8.190 nan 0.000 0.436 330 D N 4.226 124.609 120.400 -0.028 0.000 2.800 330 D HA -0.165 4.474 4.640 -0.001 0.000 0.232 330 D C 0.483 176.769 176.300 -0.023 0.000 1.137 330 D CA 1.514 55.499 54.000 -0.024 0.000 0.718 330 D CB -0.984 39.802 40.800 -0.023 0.000 1.084 330 D HN 1.069 nan 8.370 nan 0.000 0.432 331 D N -2.036 118.349 120.400 -0.025 0.000 3.012 331 D HA -0.186 4.453 4.640 -0.001 0.000 0.222 331 D C -0.384 175.902 176.300 -0.023 0.000 1.167 331 D CA 0.921 54.907 54.000 -0.023 0.000 0.854 331 D CB -0.731 40.057 40.800 -0.019 0.000 1.107 331 D HN 0.357 nan 8.370 nan 0.000 0.421 332 V N 1.290 121.190 119.914 -0.023 0.000 2.394 332 V HA 0.293 4.412 4.120 -0.001 0.000 0.282 332 V C 0.487 176.564 176.094 -0.029 0.000 1.031 332 V CA -0.863 61.427 62.300 -0.016 0.000 0.881 332 V CB 2.047 33.871 31.823 0.002 0.000 0.982 332 V HN 0.090 nan 8.190 nan 0.000 0.451 333 L N 6.972 128.174 121.223 -0.036 0.000 2.282 333 L HA 0.414 4.753 4.340 -0.001 0.000 0.287 333 L C -0.314 176.546 176.870 -0.017 0.000 1.075 333 L CA 0.268 55.087 54.840 -0.035 0.000 0.839 333 L CB 1.249 43.294 42.059 -0.024 0.000 1.219 333 L HN 0.439 nan 8.230 nan 0.000 0.434 334 V N 7.285 127.197 119.914 -0.005 0.000 2.364 334 V HA 0.398 4.517 4.120 -0.001 0.000 0.272 334 V C 0.450 176.587 176.094 0.071 0.000 1.036 334 V CA -0.378 61.959 62.300 0.062 0.000 0.880 334 V CB 1.538 33.413 31.823 0.086 0.000 0.991 334 V HN 0.512 nan 8.190 nan 0.000 0.460 335 I N 4.923 125.524 120.570 0.052 0.000 2.465 335 I HA 0.477 4.646 4.170 -0.001 0.000 0.291 335 I C -0.292 175.727 176.117 -0.163 0.000 1.014 335 I CA -0.438 60.816 61.300 -0.077 0.000 1.093 335 I CB 2.028 39.857 38.000 -0.285 0.000 1.267 335 I HN 0.509 nan 8.210 nan 0.000 0.431 336 N N 8.221 126.786 118.700 -0.226 0.000 2.491 336 N HA 0.324 5.063 4.740 -0.001 0.000 0.274 336 N C -2.101 173.305 175.510 -0.173 0.000 1.023 336 N CA -2.100 50.700 53.050 -0.416 0.000 0.902 336 N CB 2.553 40.635 38.487 -0.676 0.000 1.267 336 N HN 0.228 nan 8.380 nan 0.000 0.503 337 P HA 0.010 nan 4.420 nan 0.000 0.221 337 P C 0.674 177.953 177.300 -0.034 0.000 1.145 337 P CA 1.209 64.312 63.100 0.005 0.000 0.795 337 P CB 0.271 31.962 31.700 -0.015 0.000 0.775 338 G N 0.873 109.609 108.800 -0.107 0.000 2.610 338 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.304 338 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.304 338 G C -1.095 173.708 174.900 -0.161 0.000 1.309 338 G CA -0.306 44.734 45.100 -0.099 0.000 0.906 338 G HN 0.458 nan 8.290 nan 0.000 0.521 339 E N -0.798 119.303 120.200 -0.164 0.000 2.081 339 E HA 0.491 4.841 4.350 -0.001 0.000 0.281 339 E C 1.215 177.690 176.600 -0.208 0.000 0.986 339 E CA -0.276 55.968 56.400 -0.259 0.000 0.796 339 E CB 1.277 30.821 29.700 -0.260 0.000 1.085 339 E HN 0.933 nan 8.360 nan 0.000 0.398 340 C N 3.439 122.613 119.300 -0.210 0.000 2.422 340 C HA -0.179 4.280 4.460 -0.001 0.000 0.279 340 C C 2.591 177.410 174.990 -0.286 0.000 1.305 340 C CA 1.002 59.899 59.018 -0.202 0.000 1.757 340 C CB -1.250 26.403 27.740 -0.145 0.000 1.962 340 C HN 1.017 nan 8.230 nan 0.000 0.499 341 C N 0.161 119.292 119.300 -0.281 0.000 2.435 341 C HA 0.338 4.798 4.460 -0.001 0.000 0.279 341 C C 2.371 176.995 174.990 -0.611 0.000 1.321 341 C CA 0.890 59.613 59.018 -0.493 0.000 1.752 341 C CB -1.761 25.738 27.740 -0.402 0.000 1.959 341 C HN 1.196 nan 8.230 nan 0.000 0.500 342 G N -0.813 107.786 108.800 -0.335 0.000 2.159 342 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.256 342 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.256 342 G C 0.300 175.172 174.900 -0.045 0.000 0.977 342 G CA 0.667 45.653 45.100 -0.189 0.000 0.652 342 G HN 0.544 nan 8.290 nan 0.000 0.531 343 Y N 0.168 120.531 120.300 0.106 0.000 2.114 343 Y HA 0.051 4.600 4.550 -0.001 0.000 0.284 343 Y C 2.929 178.851 175.900 0.037 0.000 1.143 343 Y CA 1.469 59.617 58.100 0.080 0.000 1.135 343 Y CB -0.683 37.816 38.460 0.065 0.000 0.980 343 Y HN 0.282 nan 8.280 nan 0.000 0.499 344 L N -0.592 120.756 121.223 0.209 0.000 2.072 344 L HA -0.130 4.209 4.340 -0.001 0.000 0.205 344 L C 2.336 179.245 176.870 0.064 0.000 1.079 344 L CA 2.438 57.318 54.840 0.068 0.000 0.752 344 L CB -1.699 40.337 42.059 -0.038 0.000 0.906 344 L HN 0.419 nan 8.230 nan 0.000 0.436 345 T N -4.229 110.372 114.554 0.079 0.000 3.037 345 T HA 0.174 4.523 4.350 -0.001 0.000 0.252 345 T C 1.487 176.209 174.700 0.038 0.000 1.073 345 T CA 0.782 62.911 62.100 0.047 0.000 1.091 345 T CB 0.585 69.477 68.868 0.039 0.000 0.935 345 T HN 0.422 nan 8.240 nan 0.000 0.488 346 G N 1.125 109.953 108.800 0.046 0.000 2.159 346 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.256 346 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.256 346 G C -0.133 174.768 174.900 0.001 0.000 0.977 346 G CA 0.198 45.319 45.100 0.034 0.000 0.652 346 G HN 0.602 nan 8.290 nan 0.000 0.531 347 I N 2.801 123.364 120.570 -0.012 0.000 2.464 347 I HA 0.375 4.544 4.170 -0.001 0.000 0.277 347 I C -2.019 174.058 176.117 -0.067 0.000 1.040 347 I CA -3.016 58.264 61.300 -0.034 0.000 1.153 347 I CB 1.914 39.903 38.000 -0.019 0.000 1.274 347 I HN -0.097 nan 8.210 nan 0.000 0.469 348 P HA 0.290 nan 4.420 nan 0.000 0.282 348 P C -0.499 176.721 177.300 -0.135 0.000 1.262 348 P CA -0.054 62.952 63.100 -0.157 0.000 0.773 348 P CB 1.033 32.596 31.700 -0.230 0.000 0.879 349 T N 1.372 115.849 114.554 -0.128 0.000 2.841 349 T HA 0.850 5.199 4.350 -0.001 0.000 0.296 349 T C 0.059 174.695 174.700 -0.106 0.000 1.166 349 T CA -0.747 61.287 62.100 -0.109 0.000 1.007 349 T CB 1.425 70.251 68.868 -0.070 0.000 1.253 349 T HN 0.484 nan 8.240 nan 0.000 0.511 350 I N -2.939 117.580 120.570 -0.084 0.000 3.464 350 I HA 0.950 5.120 4.170 -0.001 0.000 0.317 350 I C -0.466 175.663 176.117 0.020 0.000 1.229 350 I CA -1.488 59.799 61.300 -0.021 0.000 0.926 350 I CB 1.526 39.477 38.000 -0.082 0.000 1.341 350 I HN 1.100 nan 8.210 nan 0.000 0.479 351 G N 0.891 109.778 108.800 0.145 0.000 2.660 351 G HA2 0.748 4.708 3.960 -0.001 0.000 0.290 351 G HA3 0.748 4.708 3.960 -0.001 0.000 0.290 351 G C -1.819 173.182 174.900 0.167 0.000 1.432 351 G CA -0.747 44.383 45.100 0.049 0.000 0.807 351 G HN 0.644 nan 8.290 nan 0.000 0.485 352 I N 0.534 121.071 120.570 -0.056 0.000 2.548 352 I HA 0.326 4.496 4.170 -0.001 0.000 0.287 352 I C -1.258 174.922 176.117 0.105 0.000 1.103 352 I CA -0.722 60.624 61.300 0.077 0.000 1.049 352 I CB 2.174 40.209 38.000 0.059 0.000 1.232 352 I HN 0.374 nan 8.210 nan 0.000 0.429 353 L N 6.146 127.503 121.223 0.222 0.000 2.282 353 L HA 0.441 4.780 4.340 -0.001 0.000 0.288 353 L C -0.138 176.819 176.870 0.145 0.000 1.033 353 L CA 0.179 55.170 54.840 0.252 0.000 0.807 353 L CB 1.199 43.425 42.059 0.279 0.000 1.209 353 L HN 0.513 nan 8.230 nan 0.000 0.423 354 D N 3.144 123.617 120.400 0.121 0.000 2.365 354 D HA 0.040 4.679 4.640 -0.001 0.000 0.237 354 D C 0.692 177.058 176.300 0.109 0.000 1.190 354 D CA 0.256 54.309 54.000 0.088 0.000 0.867 354 D CB 1.380 42.220 40.800 0.066 0.000 1.050 354 D HN 0.819 nan 8.370 nan 0.000 0.491 355 T N 2.487 117.106 114.554 0.109 0.000 2.788 355 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 355 T C 1.373 176.134 174.700 0.101 0.000 1.044 355 T CA 1.237 63.416 62.100 0.131 0.000 1.139 355 T CB -0.068 68.875 68.868 0.124 0.000 0.867 355 T HN 0.437 nan 8.240 nan 0.000 0.454 356 E N 1.764 122.009 120.200 0.075 0.000 2.112 356 E HA 0.110 4.460 4.350 -0.001 0.000 0.190 356 E C 1.999 178.633 176.600 0.058 0.000 0.979 356 E CA 0.748 57.184 56.400 0.061 0.000 0.814 356 E CB -0.217 29.511 29.700 0.047 0.000 0.762 356 E HN 0.457 nan 8.360 nan 0.000 0.460 357 K N 0.503 120.940 120.400 0.060 0.000 2.379 357 K HA 0.080 4.399 4.320 -0.001 0.000 0.194 357 K C -0.251 176.393 176.600 0.074 0.000 1.031 357 K CA 0.096 56.419 56.287 0.059 0.000 1.037 357 K CB 0.314 32.846 32.500 0.053 0.000 0.824 357 K HN -0.158 nan 8.250 nan 0.000 0.516 358 K N 1.577 122.030 120.400 0.088 0.000 3.117 358 K HA -0.154 4.166 4.320 -0.001 0.000 0.269 358 K C -1.422 175.265 176.600 0.144 0.000 1.098 358 K CA 0.957 57.308 56.287 0.107 0.000 0.785 358 K CB -1.633 30.917 32.500 0.083 0.000 1.242 358 K HN 0.471 nan 8.250 nan 0.000 0.491 359 E N 0.243 120.522 120.200 0.132 0.000 2.179 359 E HA 0.393 4.742 4.350 -0.001 0.000 0.275 359 E C -0.725 175.950 176.600 0.124 0.000 0.945 359 E CA -0.768 55.712 56.400 0.132 0.000 0.792 359 E CB 1.364 31.110 29.700 0.078 0.000 1.125 359 E HN 0.165 nan 8.360 nan 0.000 0.397 360 Y N 2.040 122.263 120.300 -0.129 0.000 2.598 360 Y HA 0.553 5.103 4.550 -0.001 0.000 0.340 360 Y C -1.304 174.351 175.900 -0.408 0.000 1.038 360 Y CA -0.990 56.912 58.100 -0.330 0.000 1.100 360 Y CB 1.569 39.650 38.460 -0.633 0.000 1.281 360 Y HN 0.521 nan 8.280 nan 0.000 0.488 361 R N 1.631 121.428 120.500 -1.171 0.000 2.560 361 R HA 0.365 4.705 4.340 -0.001 0.000 0.267 361 R C -1.658 174.091 176.300 -0.920 0.000 1.150 361 R CA -0.864 54.744 56.100 -0.820 0.000 0.997 361 R CB 0.867 30.934 30.300 -0.388 0.000 1.250 361 R HN 0.564 nan 8.270 nan 0.000 0.433 362 E N 2.333 122.159 120.200 -0.624 0.000 2.392 362 E HA 0.359 4.708 4.350 -0.001 0.000 0.256 362 E C -0.269 176.181 176.600 -0.250 0.000 1.145 362 E CA -0.301 55.878 56.400 -0.368 0.000 0.929 362 E CB 0.963 30.564 29.700 -0.164 0.000 0.998 362 E HN 0.437 nan 8.360 nan 0.000 0.442 363 I N 1.964 122.428 120.570 -0.177 0.000 2.531 363 I HA 0.136 4.305 4.170 -0.001 0.000 0.283 363 I C -0.962 175.078 176.117 -0.128 0.000 1.083 363 I CA -0.697 60.515 61.300 -0.147 0.000 1.071 363 I CB 1.710 39.618 38.000 -0.154 0.000 1.210 363 I HN 0.197 nan 8.210 nan 0.000 0.450 364 V N 6.295 126.144 119.914 -0.108 0.000 2.555 364 V HA 0.202 4.322 4.120 -0.001 0.000 0.286 364 V C 0.678 176.707 176.094 -0.109 0.000 1.044 364 V CA -0.311 61.931 62.300 -0.097 0.000 1.026 364 V CB 1.117 32.896 31.823 -0.073 0.000 0.981 364 V HN 0.417 nan 8.190 nan 0.000 0.480 365 L N 0.000 121.149 121.223 -0.123 0.000 2.949 365 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 365 L CA 0.000 54.761 54.840 -0.131 0.000 0.813 365 L CB 0.000 41.957 42.059 -0.169 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502