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 3hf7_1_A DATA FIRST_RESID 201 DATA SEQUENCE KVSVNDIMVP RNEIVGIDIN DDWKSIVRQL THSPHGRIVL YRDSLDDAIS DATA SEQUENCE MLRVREAYRL MTEKKEFTKE IMLRAADEIY FVPEGTPLST QLVKFQRNKK DATA SEQUENCE KVGLVVDEYG DIQGLVTVED ILEEIVG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 201 K C 0.000 176.605 176.600 0.009 0.000 0.988 201 K CA 0.000 56.291 56.287 0.007 0.000 0.838 201 K CB 0.000 32.505 32.500 0.008 0.000 1.064 202 V N 2.292 122.212 119.914 0.011 0.000 2.637 202 V HA 0.593 4.712 4.120 -0.002 0.000 0.296 202 V C 0.988 177.091 176.094 0.015 0.000 1.046 202 V CA 0.311 62.618 62.300 0.013 0.000 1.066 202 V CB 0.890 32.722 31.823 0.015 0.000 0.968 202 V HN 1.274 nan 8.190 nan 0.000 0.483 203 S N 3.156 118.865 115.700 0.014 0.000 2.677 203 S HA 0.458 4.927 4.470 -0.002 0.000 0.304 203 S C 0.664 175.276 174.600 0.019 0.000 1.108 203 S CA -0.402 57.806 58.200 0.014 0.000 0.944 203 S CB 1.745 64.950 63.200 0.008 0.000 1.127 203 S HN 0.299 nan 8.310 nan 0.000 0.511 204 V N 2.179 122.105 119.914 0.019 0.000 2.370 204 V HA -0.220 3.899 4.120 -0.002 0.000 0.252 204 V C 2.053 178.159 176.094 0.021 0.000 1.068 204 V CA 2.469 64.784 62.300 0.025 0.000 1.061 204 V CB -1.217 30.615 31.823 0.014 0.000 0.656 204 V HN 0.854 nan 8.190 nan 0.000 0.455 205 N N 0.245 118.953 118.700 0.013 0.000 2.205 205 N HA -0.147 4.592 4.740 -0.002 0.000 0.186 205 N C 1.424 176.942 175.510 0.014 0.000 1.015 205 N CA 1.596 54.654 53.050 0.012 0.000 0.862 205 N CB -0.456 38.036 38.487 0.008 0.000 0.986 205 N HN 0.569 nan 8.380 nan 0.000 0.429 206 D N 0.277 120.687 120.400 0.015 0.000 2.269 206 D HA -0.017 4.622 4.640 -0.002 0.000 0.208 206 D C 1.685 177.995 176.300 0.017 0.000 0.963 206 D CA 0.662 54.671 54.000 0.015 0.000 0.864 206 D CB 0.281 41.090 40.800 0.015 0.000 0.936 206 D HN 0.505 nan 8.370 nan 0.000 0.505 207 I N -2.446 118.137 120.570 0.021 0.000 4.403 207 I HA 0.149 4.319 4.170 -0.002 0.000 0.331 207 I C 0.984 177.115 176.117 0.022 0.000 1.327 207 I CA -0.473 60.841 61.300 0.022 0.000 1.175 207 I CB -0.364 37.652 38.000 0.028 0.000 1.165 207 I HN -0.236 nan 8.210 nan 0.000 0.413 208 M N 1.416 121.031 119.600 0.023 0.000 2.252 208 M HA 0.310 4.789 4.480 -0.002 0.000 0.321 208 M C -0.211 176.095 176.300 0.010 0.000 1.070 208 M CA 0.099 55.411 55.300 0.020 0.000 1.143 208 M CB 0.473 33.086 32.600 0.021 0.000 1.498 208 M HN -0.100 nan 8.290 nan 0.000 0.445 209 V N 3.770 123.684 119.914 -0.000 0.000 2.508 209 V HA 0.248 4.367 4.120 -0.002 0.000 0.281 209 V C -1.928 174.166 176.094 -0.000 0.000 1.041 209 V CA -1.344 60.952 62.300 -0.007 0.000 1.016 209 V CB 0.382 32.187 31.823 -0.031 0.000 0.984 209 V HN 0.765 nan 8.190 nan 0.000 0.478 210 P HA 0.122 nan 4.420 nan 0.000 0.269 210 P C 0.788 178.090 177.300 0.003 0.000 1.209 210 P CA -0.251 62.852 63.100 0.005 0.000 0.776 210 P CB 0.549 32.253 31.700 0.007 0.000 0.876 211 R N 3.961 124.462 120.500 0.002 0.000 2.133 211 R HA -0.296 4.043 4.340 -0.002 0.000 0.245 211 R C 1.585 177.881 176.300 -0.007 0.000 1.137 211 R CA 2.543 58.641 56.100 -0.003 0.000 0.947 211 R CB -0.804 29.492 30.300 -0.008 0.000 0.865 211 R HN 0.556 nan 8.270 nan 0.000 0.437 212 N N 0.521 119.219 118.700 -0.004 0.000 2.334 212 N HA -0.207 4.532 4.740 -0.002 0.000 0.187 212 N C 0.381 175.899 175.510 0.013 0.000 1.016 212 N CA 1.626 54.676 53.050 0.000 0.000 0.879 212 N CB -0.283 38.206 38.487 0.003 0.000 0.965 212 N HN 0.571 nan 8.380 nan 0.000 0.438 213 E N 0.175 120.384 120.200 0.015 0.000 2.476 213 E HA 0.241 4.590 4.350 -0.002 0.000 0.196 213 E C 0.124 176.742 176.600 0.029 0.000 1.029 213 E CA -0.296 56.121 56.400 0.028 0.000 0.896 213 E CB 0.582 30.297 29.700 0.025 0.000 1.012 213 E HN 0.401 nan 8.360 nan 0.000 0.475 214 I N 2.482 123.065 120.570 0.021 0.000 2.452 214 I HA 0.006 4.175 4.170 -0.002 0.000 0.287 214 I C 0.215 176.372 176.117 0.067 0.000 1.079 214 I CA -0.298 61.016 61.300 0.023 0.000 1.387 214 I CB 0.879 38.890 38.000 0.018 0.000 1.404 214 I HN -0.230 nan 8.210 nan 0.000 0.522 215 V N 6.830 126.794 119.914 0.083 0.000 2.455 215 V HA 0.566 4.685 4.120 -0.002 0.000 0.273 215 V C 0.744 176.923 176.094 0.142 0.000 1.045 215 V CA 0.034 62.414 62.300 0.133 0.000 0.976 215 V CB 0.593 32.532 31.823 0.193 0.000 0.993 215 V HN 0.995 nan 8.190 nan 0.000 0.475 216 G N 4.501 113.416 108.800 0.191 0.000 2.721 216 G HA2 0.774 4.733 3.960 -0.002 0.000 0.296 216 G HA3 0.774 4.733 3.960 -0.002 0.000 0.296 216 G C -1.564 173.410 174.900 0.122 0.000 1.383 216 G CA -0.743 44.485 45.100 0.214 0.000 0.788 216 G HN 0.529 nan 8.290 nan 0.000 0.500 217 I N 0.442 120.939 120.570 -0.122 0.000 2.498 217 I HA 0.272 4.441 4.170 -0.002 0.000 0.290 217 I C -1.172 174.401 176.117 -0.907 0.000 1.032 217 I CA -0.806 60.306 61.300 -0.312 0.000 1.073 217 I CB 2.357 40.264 38.000 -0.156 0.000 1.251 217 I HN 0.291 nan 8.210 nan 0.000 0.426 218 D N 6.079 125.992 120.400 -0.812 0.000 2.346 218 D HA 0.115 4.754 4.640 -0.002 0.000 0.260 218 D C 1.088 177.213 176.300 -0.291 0.000 1.252 218 D CA -0.050 53.542 54.000 -0.681 0.000 0.895 218 D CB 0.963 41.687 40.800 -0.127 0.000 1.097 218 D HN 0.565 nan 8.370 nan 0.000 0.489 219 I N 1.083 121.516 120.570 -0.229 0.000 3.334 219 I HA -0.044 4.125 4.170 -0.002 0.000 0.282 219 I C 0.780 176.905 176.117 0.013 0.000 1.313 219 I CA 0.217 61.485 61.300 -0.053 0.000 1.396 219 I CB -0.085 37.910 38.000 -0.008 0.000 1.054 219 I HN 0.042 nan 8.210 nan 0.000 0.495 220 N N 1.583 120.285 118.700 0.003 0.000 2.409 220 N HA -0.030 4.709 4.740 -0.002 0.000 0.179 220 N C 0.146 175.682 175.510 0.044 0.000 1.032 220 N CA 0.525 53.597 53.050 0.038 0.000 0.898 220 N CB -0.300 38.216 38.487 0.049 0.000 0.971 220 N HN 0.476 nan 8.380 nan 0.000 0.441 221 D N 1.805 122.222 120.400 0.029 0.000 2.419 221 D HA -0.049 4.590 4.640 -0.002 0.000 0.236 221 D C 0.313 176.658 176.300 0.075 0.000 1.165 221 D CA 0.198 54.219 54.000 0.035 0.000 0.882 221 D CB 0.555 41.356 40.800 0.002 0.000 1.201 221 D HN 0.296 nan 8.370 nan 0.000 0.443 222 D N 0.353 120.796 120.400 0.072 0.000 2.400 222 D HA -0.152 4.487 4.640 -0.002 0.000 0.238 222 D C 1.194 177.590 176.300 0.161 0.000 1.157 222 D CA -0.461 53.609 54.000 0.116 0.000 0.889 222 D CB 0.921 41.772 40.800 0.085 0.000 1.199 222 D HN 0.550 nan 8.370 nan 0.000 0.436 223 W N 2.181 123.489 121.300 0.013 0.000 2.335 223 W HA -0.306 4.353 4.660 -0.002 0.000 0.311 223 W C 2.299 178.840 176.519 0.036 0.000 1.213 223 W CA 2.328 59.688 57.345 0.025 0.000 1.274 223 W CB -0.096 29.380 29.460 0.026 0.000 1.148 223 W HN 0.619 nan 8.180 nan 0.000 0.498 224 K N 0.418 120.809 120.400 -0.015 0.000 2.103 224 K HA -0.224 4.095 4.320 -0.002 0.000 0.207 224 K C 1.945 178.442 176.600 -0.173 0.000 1.048 224 K CA 2.122 58.332 56.287 -0.129 0.000 0.930 224 K CB -1.441 31.053 32.500 -0.010 0.000 0.716 224 K HN 0.288 nan 8.250 nan 0.000 0.444 225 S N -0.315 115.319 115.700 -0.109 0.000 2.383 225 S HA -0.027 4.442 4.470 -0.002 0.000 0.227 225 S C 2.051 176.557 174.600 -0.158 0.000 1.026 225 S CA 1.072 59.208 58.200 -0.108 0.000 0.981 225 S CB -0.337 62.832 63.200 -0.053 0.000 0.818 225 S HN 0.513 nan 8.310 nan 0.000 0.472 226 I N 0.907 121.350 120.570 -0.212 0.000 2.202 226 I HA -0.133 4.036 4.170 -0.002 0.000 0.242 226 I C 2.233 178.153 176.117 -0.328 0.000 1.091 226 I CA 0.959 62.111 61.300 -0.247 0.000 1.368 226 I CB -0.291 37.568 38.000 -0.234 0.000 1.058 226 I HN 0.169 nan 8.210 nan 0.000 0.410 227 V N 0.551 120.134 119.914 -0.551 0.000 2.295 227 V HA -0.315 3.804 4.120 -0.002 0.000 0.246 227 V C 2.566 178.546 176.094 -0.189 0.000 1.049 227 V CA 2.000 64.047 62.300 -0.422 0.000 1.024 227 V CB -0.866 30.654 31.823 -0.504 0.000 0.648 227 V HN 0.394 nan 8.190 nan 0.000 0.447 228 R N -0.290 120.106 120.500 -0.173 0.000 2.103 228 R HA -0.245 4.094 4.340 -0.002 0.000 0.242 228 R C 2.454 178.727 176.300 -0.045 0.000 1.142 228 R CA 2.113 58.154 56.100 -0.099 0.000 0.960 228 R CB -0.225 29.971 30.300 -0.173 0.000 0.858 228 R HN 0.611 nan 8.270 nan 0.000 0.439 229 Q N -0.106 119.646 119.800 -0.081 0.000 2.079 229 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 229 Q C 2.145 178.180 176.000 0.059 0.000 0.974 229 Q CA 1.306 57.095 55.803 -0.023 0.000 0.840 229 Q CB -0.100 28.612 28.738 -0.044 0.000 0.898 229 Q HN 0.249 nan 8.270 nan 0.000 0.430 230 L N 0.709 121.952 121.223 0.034 0.000 1.994 230 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 230 L C 2.504 179.518 176.870 0.238 0.000 1.071 230 L CA 2.471 57.369 54.840 0.097 0.000 0.745 230 L CB -0.970 41.122 42.059 0.055 0.000 0.892 230 L HN 0.352 nan 8.230 nan 0.000 0.431 231 T N -4.383 110.276 114.554 0.175 0.000 2.929 231 T HA -0.201 4.148 4.350 -0.002 0.000 0.271 231 T C 1.352 176.088 174.700 0.061 0.000 1.085 231 T CA 1.643 63.781 62.100 0.065 0.000 1.125 231 T CB -0.725 68.071 68.868 -0.120 0.000 0.874 231 T HN 0.501 nan 8.240 nan 0.000 0.494 232 H N 0.809 119.898 119.070 0.032 0.000 2.520 232 H HA 0.506 5.062 4.556 -0.001 0.000 0.284 232 H C 0.775 176.121 175.328 0.030 0.000 1.037 232 H CA -0.394 55.663 56.048 0.015 0.000 1.168 232 H CB 0.050 29.805 29.762 -0.012 0.000 1.497 232 H HN 0.319 nan 8.280 nan 0.000 0.547 233 S N 2.702 118.494 115.700 0.153 0.000 2.546 233 S HA -0.001 4.468 4.470 -0.002 0.000 0.290 233 S C -1.137 173.473 174.600 0.017 0.000 1.262 233 S CA -1.067 57.185 58.200 0.088 0.000 1.083 233 S CB 0.577 63.815 63.200 0.062 0.000 0.859 233 S HN 0.292 nan 8.310 nan 0.000 0.495 234 P HA 0.129 nan 4.420 nan 0.000 0.245 234 P C -0.294 176.703 177.300 -0.505 0.000 1.212 234 P CA 0.552 63.501 63.100 -0.252 0.000 0.774 234 P CB 0.037 31.557 31.700 -0.299 0.000 0.999 235 H N -2.213 116.858 119.070 0.002 0.000 2.949 235 H HA 0.342 4.897 4.556 -0.002 0.000 0.356 235 H C 1.236 176.536 175.328 -0.047 0.000 1.212 235 H CA -0.296 55.742 56.048 -0.016 0.000 1.136 235 H CB 1.370 31.127 29.762 -0.007 0.000 1.869 235 H HN -0.185 nan 8.280 nan 0.000 0.556 236 G N 0.565 109.422 108.800 0.096 0.000 2.403 236 G HA2 -0.072 3.888 3.960 -0.002 0.000 0.216 236 G HA3 -0.072 3.888 3.960 -0.002 0.000 0.216 236 G C 0.468 175.350 174.900 -0.030 0.000 1.154 236 G CA 0.291 45.386 45.100 -0.008 0.000 0.784 236 G HN 0.261 nan 8.290 nan 0.000 0.538 237 R N -0.083 120.420 120.500 0.005 0.000 2.803 237 R HA 0.662 5.001 4.340 -0.002 0.000 0.276 237 R C -0.953 175.357 176.300 0.017 0.000 0.978 237 R CA -0.698 55.398 56.100 -0.008 0.000 0.939 237 R CB 1.782 32.073 30.300 -0.014 0.000 1.179 237 R HN 0.315 nan 8.270 nan 0.000 0.472 238 I N -2.766 117.815 120.570 0.019 0.000 2.913 238 I HA 0.426 4.595 4.170 -0.002 0.000 0.302 238 I C -0.521 175.628 176.117 0.053 0.000 1.246 238 I CA -1.370 59.957 61.300 0.045 0.000 1.010 238 I CB 2.108 40.141 38.000 0.056 0.000 1.259 238 I HN 0.120 nan 8.210 nan 0.000 0.434 239 V N 4.732 124.700 119.914 0.089 0.000 2.530 239 V HA 0.335 4.455 4.120 -0.002 0.000 0.282 239 V C 0.219 176.388 176.094 0.125 0.000 1.048 239 V CA -0.345 62.031 62.300 0.127 0.000 0.997 239 V CB 0.999 32.934 31.823 0.187 0.000 0.987 239 V HN 0.491 nan 8.190 nan 0.000 0.477 240 L N 6.777 128.055 121.223 0.092 0.000 2.275 240 L HA 0.591 4.931 4.340 -0.002 0.000 0.288 240 L C -0.508 176.427 176.870 0.107 0.000 1.046 240 L CA -0.454 54.399 54.840 0.021 0.000 0.805 240 L CB 0.716 42.794 42.059 0.032 0.000 1.193 240 L HN 0.809 nan 8.230 nan 0.000 0.426 241 Y N 1.069 121.407 120.300 0.064 0.000 2.644 241 Y HA 0.653 5.202 4.550 -0.002 0.000 0.338 241 Y C -0.867 175.068 175.900 0.059 0.000 1.119 241 Y CA -1.646 56.492 58.100 0.063 0.000 1.060 241 Y CB 1.364 39.861 38.460 0.061 0.000 1.294 241 Y HN 0.369 nan 8.280 nan 0.000 0.472 242 R N 1.892 122.574 120.500 0.303 0.000 2.239 242 R HA 0.328 4.667 4.340 -0.002 0.000 0.332 242 R C -0.891 175.587 176.300 0.296 0.000 0.988 242 R CA 0.184 56.409 56.100 0.208 0.000 0.859 242 R CB 0.148 30.523 30.300 0.125 0.000 1.148 242 R HN 0.993 nan 8.270 nan 0.000 0.482 243 D N 0.138 120.736 120.400 0.329 0.000 3.081 243 D HA -0.211 4.428 4.640 -0.002 0.000 0.213 243 D C -0.353 176.089 176.300 0.237 0.000 1.240 243 D CA 2.147 56.294 54.000 0.245 0.000 2.076 243 D CB -0.945 39.933 40.800 0.130 0.000 1.302 243 D HN 0.595 nan 8.370 nan 0.000 0.529 244 S N -1.430 114.326 115.700 0.093 0.000 2.661 244 S HA 0.532 5.002 4.470 -0.002 0.000 0.268 244 S C 0.260 174.605 174.600 -0.425 0.000 1.162 244 S CA -0.609 57.415 58.200 -0.292 0.000 0.817 244 S CB 0.650 63.772 63.200 -0.130 0.000 1.141 244 S HN 0.103 nan 8.310 nan 0.000 0.477 245 L N 1.067 122.006 121.223 -0.473 0.000 2.700 245 L HA 0.059 4.398 4.340 -0.002 0.000 0.240 245 L C 0.851 177.663 176.870 -0.097 0.000 1.162 245 L CA 0.571 55.245 54.840 -0.277 0.000 0.874 245 L CB -0.670 41.257 42.059 -0.219 0.000 1.001 245 L HN 0.636 nan 8.230 nan 0.000 0.447 246 D N -0.403 119.950 120.400 -0.078 0.000 2.317 246 D HA -0.092 4.547 4.640 -0.002 0.000 0.211 246 D C 0.658 176.963 176.300 0.009 0.000 0.966 246 D CA 0.990 54.974 54.000 -0.026 0.000 0.876 246 D CB 0.137 40.924 40.800 -0.021 0.000 0.927 246 D HN 0.133 nan 8.370 nan 0.000 0.519 247 D N -0.115 120.305 120.400 0.034 0.000 2.879 247 D HA 0.278 4.917 4.640 -0.002 0.000 0.351 247 D C -0.792 175.606 176.300 0.162 0.000 1.239 247 D CA -0.408 53.647 54.000 0.091 0.000 0.771 247 D CB -0.034 40.824 40.800 0.097 0.000 1.176 247 D HN -0.070 nan 8.370 nan 0.000 0.496 248 A N 1.298 124.217 122.820 0.166 0.000 2.511 248 A HA 0.297 4.616 4.320 -0.002 0.000 0.242 248 A C 1.269 178.984 177.584 0.218 0.000 1.069 248 A CA 0.046 52.222 52.037 0.231 0.000 0.763 248 A CB 0.291 19.436 19.000 0.242 0.000 1.001 248 A HN 0.510 nan 8.150 nan 0.000 0.498 249 I N 0.738 121.423 120.570 0.193 0.000 3.366 249 I HA 0.087 4.256 4.170 -0.002 0.000 0.267 249 I C 0.787 176.975 176.117 0.118 0.000 1.149 249 I CA 1.065 62.452 61.300 0.145 0.000 1.436 249 I CB 0.002 38.071 38.000 0.115 0.000 1.379 249 I HN 0.772 nan 8.210 nan 0.000 0.460 250 S N 0.215 115.974 115.700 0.097 0.000 2.615 250 S HA 0.592 5.061 4.470 -0.002 0.000 0.269 250 S C -0.933 173.694 174.600 0.046 0.000 1.161 250 S CA -0.776 57.460 58.200 0.061 0.000 0.817 250 S CB 2.594 65.828 63.200 0.057 0.000 1.131 250 S HN 0.060 nan 8.310 nan 0.000 0.467 251 M N 2.332 121.946 119.600 0.022 0.000 2.227 251 M HA 0.590 5.069 4.480 -0.002 0.000 0.335 251 M C -1.681 174.631 176.300 0.021 0.000 1.053 251 M CA -0.979 54.330 55.300 0.016 0.000 0.973 251 M CB 1.308 33.905 32.600 -0.005 0.000 1.623 251 M HN 0.801 nan 8.290 nan 0.000 0.434 252 L N 5.784 127.020 121.223 0.022 0.000 2.305 252 L HA 0.572 4.911 4.340 -0.002 0.000 0.284 252 L C -0.758 176.107 176.870 -0.008 0.000 1.013 252 L CA -0.507 54.346 54.840 0.021 0.000 0.819 252 L CB 1.239 43.322 42.059 0.040 0.000 1.227 252 L HN 0.783 nan 8.230 nan 0.000 0.417 253 R N 3.776 124.265 120.500 -0.018 0.000 2.288 253 R HA 0.137 4.476 4.340 -0.002 0.000 0.330 253 R C 1.147 177.381 176.300 -0.110 0.000 1.069 253 R CA -0.392 55.676 56.100 -0.054 0.000 0.941 253 R CB 1.233 31.509 30.300 -0.040 0.000 0.998 253 R HN 0.582 nan 8.270 nan 0.000 0.452 254 V N 3.755 123.556 119.914 -0.188 0.000 2.282 254 V HA -0.348 3.771 4.120 -0.002 0.000 0.249 254 V C 2.516 178.245 176.094 -0.608 0.000 1.057 254 V CA 2.301 64.353 62.300 -0.414 0.000 1.032 254 V CB -0.560 30.982 31.823 -0.469 0.000 0.645 254 V HN 0.757 nan 8.190 nan 0.000 0.447 255 R N 0.107 120.361 120.500 -0.410 0.000 2.117 255 R HA -0.237 4.102 4.340 -0.002 0.000 0.243 255 R C 2.276 178.508 176.300 -0.113 0.000 1.143 255 R CA 1.947 57.897 56.100 -0.251 0.000 0.968 255 R CB -0.329 29.903 30.300 -0.113 0.000 0.863 255 R HN 0.444 nan 8.270 nan 0.000 0.444 256 E N 0.392 120.540 120.200 -0.087 0.000 2.072 256 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 256 E C 1.795 178.414 176.600 0.032 0.000 0.985 256 E CA 1.509 57.904 56.400 -0.008 0.000 0.801 256 E CB -0.288 29.416 29.700 0.007 0.000 0.750 256 E HN 0.488 nan 8.360 nan 0.000 0.452 257 A N 0.231 123.048 122.820 -0.005 0.000 1.873 257 A HA -0.180 4.139 4.320 -0.002 0.000 0.215 257 A C 2.123 179.704 177.584 -0.006 0.000 1.186 257 A CA 1.285 53.356 52.037 0.056 0.000 0.616 257 A CB -0.890 18.140 19.000 0.050 0.000 0.823 257 A HN 0.246 nan 8.150 nan 0.000 0.442 258 Y N -0.050 120.158 120.300 -0.153 0.000 2.114 258 Y HA -0.223 4.325 4.550 -0.002 0.000 0.282 258 Y C 2.544 178.367 175.900 -0.129 0.000 1.165 258 Y CA 1.344 59.342 58.100 -0.171 0.000 1.148 258 Y CB -0.972 37.424 38.460 -0.107 0.000 0.972 258 Y HN 0.370 nan 8.280 nan 0.000 0.504 259 R N 0.394 120.966 120.500 0.120 0.000 2.083 259 R HA -0.187 4.152 4.340 -0.002 0.000 0.237 259 R C 2.235 178.572 176.300 0.062 0.000 1.137 259 R CA 1.706 57.848 56.100 0.070 0.000 0.951 259 R CB -0.544 29.791 30.300 0.060 0.000 0.851 259 R HN 0.340 nan 8.270 nan 0.000 0.434 260 L N 0.060 121.336 121.223 0.089 0.000 2.093 260 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 260 L C 2.659 179.621 176.870 0.152 0.000 1.085 260 L CA 1.201 56.147 54.840 0.177 0.000 0.755 260 L CB -0.260 42.017 42.059 0.364 0.000 0.904 260 L HN 0.284 nan 8.230 nan 0.000 0.435 261 M N -0.524 119.011 119.600 -0.109 0.000 2.213 261 M HA -0.172 4.307 4.480 -0.002 0.000 0.263 261 M C 2.311 178.589 176.300 -0.035 0.000 1.062 261 M CA 2.192 57.364 55.300 -0.214 0.000 1.105 261 M CB -0.515 31.805 32.600 -0.467 0.000 1.385 261 M HN 0.418 nan 8.290 nan 0.000 0.417 262 T N -2.343 112.197 114.554 -0.023 0.000 3.072 262 T HA 0.028 4.377 4.350 -0.002 0.000 0.266 262 T C 0.599 175.315 174.700 0.027 0.000 1.127 262 T CA 0.314 62.410 62.100 -0.006 0.000 1.107 262 T CB -0.287 68.576 68.868 -0.009 0.000 0.910 262 T HN 0.376 nan 8.240 nan 0.000 0.513 263 E N 0.532 120.767 120.200 0.058 0.000 2.376 263 E HA 0.465 4.814 4.350 -0.002 0.000 0.254 263 E C 1.767 178.406 176.600 0.065 0.000 1.213 263 E CA 0.018 56.456 56.400 0.064 0.000 0.945 263 E CB 0.442 30.192 29.700 0.082 0.000 1.057 263 E HN 0.271 nan 8.360 nan 0.000 0.479 264 K N 1.024 121.456 120.400 0.053 0.000 2.002 264 K HA -0.098 4.222 4.320 -0.002 0.000 0.209 264 K C 1.295 177.929 176.600 0.056 0.000 1.048 264 K CA 2.080 58.395 56.287 0.046 0.000 0.930 264 K CB -1.375 31.145 32.500 0.034 0.000 0.714 264 K HN 0.484 nan 8.250 nan 0.000 0.438 265 K N 1.411 121.849 120.400 0.062 0.000 2.382 265 K HA 0.495 4.814 4.320 -0.002 0.000 0.275 265 K C 0.493 177.150 176.600 0.096 0.000 1.009 265 K CA 0.338 56.662 56.287 0.062 0.000 0.970 265 K CB -1.009 31.520 32.500 0.049 0.000 0.934 265 K HN 0.989 nan 8.250 nan 0.000 0.479 266 E N 1.344 121.591 120.200 0.079 0.000 2.480 266 E HA 0.372 4.721 4.350 -0.002 0.000 0.258 266 E C -0.363 176.328 176.600 0.151 0.000 0.984 266 E CA -0.292 56.177 56.400 0.114 0.000 0.930 266 E CB -0.156 29.582 29.700 0.063 0.000 0.936 266 E HN 0.726 nan 8.360 nan 0.000 0.466 267 F N 3.552 123.567 119.950 0.109 0.000 2.504 267 F HA 0.403 4.929 4.527 -0.001 0.000 0.369 267 F C 1.034 176.941 175.800 0.177 0.000 1.082 267 F CA 0.619 58.717 58.000 0.162 0.000 1.216 267 F CB 0.964 40.098 39.000 0.223 0.000 1.108 267 F HN 0.566 nan 8.300 nan 0.000 0.554 268 T N 2.131 116.333 114.554 -0.587 0.000 2.926 268 T HA 0.294 4.643 4.350 -0.002 0.000 0.289 268 T C 0.822 175.034 174.700 -0.814 0.000 1.054 268 T CA -0.747 60.948 62.100 -0.675 0.000 1.015 268 T CB 1.802 70.386 68.868 -0.474 0.000 1.167 268 T HN 0.707 nan 8.240 nan 0.000 0.526 269 K N 0.245 120.044 120.400 -1.002 0.000 2.057 269 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 269 K C 2.086 178.543 176.600 -0.240 0.000 1.049 269 K CA 1.928 57.935 56.287 -0.466 0.000 0.931 269 K CB -0.306 31.945 32.500 -0.415 0.000 0.714 269 K HN 0.730 nan 8.250 nan 0.000 0.440 270 E N 0.518 120.550 120.200 -0.281 0.000 2.085 270 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 270 E C 1.679 178.180 176.600 -0.166 0.000 0.994 270 E CA 1.569 57.861 56.400 -0.180 0.000 0.801 270 E CB -0.199 29.399 29.700 -0.171 0.000 0.743 270 E HN 0.342 nan 8.360 nan 0.000 0.453 271 I N 0.469 120.884 120.570 -0.259 0.000 2.179 271 I HA -0.216 3.953 4.170 -0.002 0.000 0.242 271 I C 2.549 178.561 176.117 -0.175 0.000 1.088 271 I CA 1.521 62.680 61.300 -0.234 0.000 1.357 271 I CB -0.480 37.322 38.000 -0.331 0.000 1.051 271 I HN 0.334 nan 8.210 nan 0.000 0.409 272 M N -0.267 119.173 119.600 -0.266 0.000 2.065 272 M HA -0.267 4.212 4.480 -0.002 0.000 0.259 272 M C 2.267 178.611 176.300 0.072 0.000 1.069 272 M CA 2.019 57.340 55.300 0.035 0.000 1.110 272 M CB -0.206 32.516 32.600 0.204 0.000 1.328 272 M HN 0.187 nan 8.290 nan 0.000 0.405 273 L N -0.380 120.859 121.223 0.027 0.000 2.083 273 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 273 L C 2.449 179.335 176.870 0.026 0.000 1.083 273 L CA 1.226 56.086 54.840 0.033 0.000 0.752 273 L CB -0.586 41.483 42.059 0.016 0.000 0.899 273 L HN 0.332 nan 8.230 nan 0.000 0.433 274 R N -0.311 120.194 120.500 0.007 0.000 2.276 274 R HA 0.051 4.390 4.340 -0.002 0.000 0.203 274 R C 2.052 178.369 176.300 0.028 0.000 1.017 274 R CA 0.785 56.892 56.100 0.011 0.000 1.010 274 R CB -0.130 30.166 30.300 -0.006 0.000 0.900 274 R HN 0.288 nan 8.270 nan 0.000 0.469 275 A N 1.373 124.222 122.820 0.048 0.000 2.081 275 A HA 0.290 4.609 4.320 -0.002 0.000 0.214 275 A C 1.172 178.791 177.584 0.059 0.000 1.158 275 A CA 0.286 52.363 52.037 0.068 0.000 0.724 275 A CB 0.137 19.208 19.000 0.119 0.000 0.826 275 A HN 0.272 nan 8.150 nan 0.000 0.463 276 A N 0.567 123.422 122.820 0.057 0.000 2.366 276 A HA 0.476 4.795 4.320 -0.002 0.000 0.249 276 A C -0.558 177.047 177.584 0.036 0.000 1.084 276 A CA -0.305 51.760 52.037 0.047 0.000 0.794 276 A CB 0.167 19.199 19.000 0.053 0.000 1.034 276 A HN 0.407 nan 8.150 nan 0.000 0.491 277 D N 0.627 121.043 120.400 0.028 0.000 2.217 277 D HA 0.363 5.002 4.640 -0.002 0.000 0.248 277 D C -0.487 175.828 176.300 0.025 0.000 1.008 277 D CA -0.351 53.663 54.000 0.024 0.000 0.914 277 D CB 1.099 41.908 40.800 0.015 0.000 1.182 277 D HN 0.538 nan 8.370 nan 0.000 0.451 278 E N 0.434 120.652 120.200 0.031 0.000 2.442 278 E HA 0.081 4.430 4.350 -0.002 0.000 0.262 278 E C -0.072 176.527 176.600 -0.001 0.000 1.004 278 E CA 0.091 56.513 56.400 0.037 0.000 0.928 278 E CB 0.514 30.250 29.700 0.060 0.000 0.937 278 E HN 0.253 nan 8.360 nan 0.000 0.446 279 I N 3.259 123.791 120.570 -0.064 0.000 2.648 279 I HA -0.074 4.095 4.170 -0.002 0.000 0.284 279 I C -0.026 175.905 176.117 -0.309 0.000 1.153 279 I CA -0.104 61.031 61.300 -0.274 0.000 1.426 279 I CB 0.194 37.855 38.000 -0.565 0.000 1.381 279 I HN 0.473 nan 8.210 nan 0.000 0.571 280 Y N 7.502 127.582 120.300 -0.365 0.000 2.350 280 Y HA 0.394 4.943 4.550 -0.001 0.000 0.340 280 Y C -1.036 174.631 175.900 -0.390 0.000 1.006 280 Y CA -0.932 57.014 58.100 -0.256 0.000 1.166 280 Y CB 0.359 38.770 38.460 -0.081 0.000 1.168 280 Y HN 0.229 nan 8.280 nan 0.000 0.502 281 F N 5.300 125.038 119.950 -0.354 0.000 2.436 281 F HA 0.547 5.074 4.527 -0.001 0.000 0.340 281 F C -0.552 174.886 175.800 -0.603 0.000 1.113 281 F CA -0.945 56.826 58.000 -0.381 0.000 1.022 281 F CB 1.495 40.394 39.000 -0.169 0.000 1.128 281 F HN 0.158 nan 8.300 nan 0.000 0.466 282 V N 5.298 125.041 119.914 -0.286 0.000 2.409 282 V HA 0.391 4.510 4.120 -0.002 0.000 0.291 282 V C -2.215 173.805 176.094 -0.123 0.000 1.020 282 V CA -2.299 59.816 62.300 -0.307 0.000 0.848 282 V CB 1.694 33.321 31.823 -0.327 0.000 0.990 282 V HN 0.509 nan 8.190 nan 0.000 0.430 283 P HA 0.013 nan 4.420 nan 0.000 0.267 283 P C -0.048 177.221 177.300 -0.053 0.000 1.200 283 P CA -0.035 63.022 63.100 -0.071 0.000 0.772 283 P CB 0.474 32.133 31.700 -0.069 0.000 0.855 284 E N 2.355 122.532 120.200 -0.037 0.000 2.452 284 E HA 0.012 4.361 4.350 -0.002 0.000 0.261 284 E C 1.048 177.636 176.600 -0.021 0.000 0.987 284 E CA 1.113 57.500 56.400 -0.021 0.000 0.926 284 E CB -0.434 29.260 29.700 -0.011 0.000 0.934 284 E HN 0.782 nan 8.360 nan 0.000 0.452 285 G N 3.668 112.460 108.800 -0.013 0.000 2.162 285 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 285 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 285 G C 0.407 175.300 174.900 -0.013 0.000 0.976 285 G CA 0.509 45.603 45.100 -0.010 0.000 0.655 285 G HN 0.643 nan 8.290 nan 0.000 0.533 286 T N 3.177 117.718 114.554 -0.022 0.000 2.908 286 T HA 0.407 4.756 4.350 -0.002 0.000 0.301 286 T C -1.891 172.805 174.700 -0.008 0.000 1.019 286 T CA 0.208 62.294 62.100 -0.024 0.000 1.152 286 T CB 1.235 70.076 68.868 -0.046 0.000 0.966 286 T HN 0.206 nan 8.240 nan 0.000 0.540 287 P HA 0.235 nan 4.420 nan 0.000 0.279 287 P C 1.039 178.350 177.300 0.019 0.000 1.239 287 P CA -0.487 62.618 63.100 0.009 0.000 0.789 287 P CB 0.556 32.260 31.700 0.007 0.000 0.933 288 L N 0.890 122.131 121.223 0.029 0.000 2.081 288 L HA -0.255 4.084 4.340 -0.002 0.000 0.212 288 L C 2.158 179.058 176.870 0.051 0.000 1.080 288 L CA 1.964 56.833 54.840 0.048 0.000 0.754 288 L CB -1.071 41.014 42.059 0.045 0.000 0.893 288 L HN 0.414 nan 8.230 nan 0.000 0.433 289 S N -0.427 115.295 115.700 0.036 0.000 2.351 289 S HA -0.204 4.265 4.470 -0.002 0.000 0.220 289 S C 1.967 176.588 174.600 0.035 0.000 1.035 289 S CA 2.070 60.290 58.200 0.033 0.000 1.031 289 S CB -0.834 62.380 63.200 0.023 0.000 0.928 289 S HN 0.477 nan 8.310 nan 0.000 0.433 290 T N 1.764 116.332 114.554 0.024 0.000 2.746 290 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 290 T C 1.951 176.662 174.700 0.019 0.000 1.039 290 T CA 1.545 63.655 62.100 0.016 0.000 1.142 290 T CB -0.443 68.427 68.868 0.003 0.000 0.866 290 T HN 0.231 nan 8.240 nan 0.000 0.444 291 Q N 0.920 120.733 119.800 0.021 0.000 2.124 291 Q HA 0.045 4.384 4.340 -0.002 0.000 0.202 291 Q C 2.107 178.170 176.000 0.106 0.000 0.977 291 Q CA 1.170 56.979 55.803 0.010 0.000 0.850 291 Q CB -0.880 27.868 28.738 0.017 0.000 0.901 291 Q HN 0.530 nan 8.270 nan 0.000 0.429 292 L N -0.846 120.459 121.223 0.137 0.000 2.013 292 L HA -0.252 4.087 4.340 -0.002 0.000 0.212 292 L C 2.016 178.971 176.870 0.141 0.000 1.073 292 L CA 1.428 56.366 54.840 0.164 0.000 0.753 292 L CB -0.319 41.800 42.059 0.101 0.000 0.890 292 L HN 0.170 nan 8.230 nan 0.000 0.432 293 V N 0.134 120.098 119.914 0.085 0.000 2.244 293 V HA -0.312 3.807 4.120 -0.002 0.000 0.244 293 V C 3.036 179.167 176.094 0.061 0.000 1.042 293 V CA 2.529 64.867 62.300 0.062 0.000 1.006 293 V CB -1.122 30.723 31.823 0.036 0.000 0.641 293 V HN 0.567 nan 8.190 nan 0.000 0.446 294 K N -0.856 119.564 120.400 0.033 0.000 2.286 294 K HA -0.216 4.103 4.320 -0.002 0.000 0.203 294 K C 1.836 178.432 176.600 -0.007 0.000 1.045 294 K CA 2.074 58.361 56.287 0.000 0.000 0.935 294 K CB -0.863 31.627 32.500 -0.016 0.000 0.737 294 K HN 0.455 nan 8.250 nan 0.000 0.460 295 F N 0.732 120.701 119.950 0.032 0.000 2.387 295 F HA 0.064 4.590 4.527 -0.001 0.000 0.294 295 F C 3.366 179.142 175.800 -0.041 0.000 1.093 295 F CA 0.929 58.921 58.000 -0.014 0.000 1.420 295 F CB -0.503 38.516 39.000 0.031 0.000 1.086 295 F HN 0.438 nan 8.300 nan 0.000 0.531 296 Q N 0.685 120.593 119.800 0.180 0.000 2.020 296 Q HA -0.177 4.163 4.340 -0.002 0.000 0.202 296 Q C 2.463 178.492 176.000 0.047 0.000 0.982 296 Q CA 2.580 58.434 55.803 0.084 0.000 0.838 296 Q CB -1.567 27.209 28.738 0.063 0.000 0.899 296 Q HN 0.419 nan 8.270 nan 0.000 0.423 297 R N 0.518 121.040 120.500 0.036 0.000 2.096 297 R HA -0.117 4.223 4.340 -0.002 0.000 0.235 297 R C 2.336 178.627 176.300 -0.015 0.000 1.127 297 R CA 2.321 58.426 56.100 0.008 0.000 0.968 297 R CB -2.252 28.051 30.300 0.004 0.000 0.861 297 R HN 1.029 nan 8.270 nan 0.000 0.440 298 N N -0.296 118.388 118.700 -0.027 0.000 2.223 298 N HA -0.033 4.706 4.740 -0.002 0.000 0.185 298 N C 2.184 177.660 175.510 -0.056 0.000 1.016 298 N CA 3.529 56.518 53.050 -0.102 0.000 0.863 298 N CB -0.649 37.688 38.487 -0.251 0.000 0.983 298 N HN 1.301 nan 8.380 nan 0.000 0.429 299 K N -2.116 118.284 120.400 -0.001 0.000 3.377 299 K HA -0.185 4.134 4.320 -0.002 0.000 0.314 299 K C 1.008 177.590 176.600 -0.030 0.000 1.246 299 K CA 2.967 59.245 56.287 -0.014 0.000 0.961 299 K CB -2.947 29.538 32.500 -0.024 0.000 1.233 299 K HN 1.689 nan 8.250 nan 0.000 0.428 300 K N -0.846 119.542 120.400 -0.020 0.000 2.230 300 K HA 0.713 5.033 4.320 -0.002 0.000 0.253 300 K C 1.581 178.156 176.600 -0.041 0.000 1.008 300 K CA 1.053 57.331 56.287 -0.015 0.000 0.910 300 K CB 0.132 32.567 32.500 -0.108 0.000 0.994 300 K HN 1.561 nan 8.250 nan 0.000 0.495 301 K N -0.322 120.017 120.400 -0.102 0.000 2.481 301 K HA 0.531 4.850 4.320 -0.002 0.000 0.210 301 K C -0.128 176.283 176.600 -0.315 0.000 1.161 301 K CA 0.779 56.869 56.287 -0.329 0.000 1.023 301 K CB 0.162 32.548 32.500 -0.191 0.000 0.971 301 K HN 0.616 nan 8.250 nan 0.000 0.577 302 V N -0.191 119.732 119.914 0.015 0.000 2.932 302 V HA 0.822 4.941 4.120 -0.002 0.000 0.307 302 V C -0.341 175.990 176.094 0.395 0.000 1.147 302 V CA -0.735 61.651 62.300 0.143 0.000 0.951 302 V CB 1.939 33.785 31.823 0.037 0.000 1.031 302 V HN 0.493 nan 8.190 nan 0.000 0.426 303 G N 2.660 111.667 108.800 0.345 0.000 2.659 303 G HA2 0.721 4.680 3.960 -0.002 0.000 0.296 303 G HA3 0.721 4.680 3.960 -0.002 0.000 0.296 303 G C -1.700 173.195 174.900 -0.010 0.000 1.369 303 G CA -0.718 44.475 45.100 0.155 0.000 0.937 303 G HN 0.587 nan 8.290 nan 0.000 0.485 304 L N 1.567 122.700 121.223 -0.150 0.000 2.282 304 L HA 0.375 4.714 4.340 -0.002 0.000 0.288 304 L C 0.001 176.894 176.870 0.038 0.000 1.033 304 L CA -0.971 53.840 54.840 -0.049 0.000 0.807 304 L CB 1.740 43.762 42.059 -0.062 0.000 1.209 304 L HN 0.145 nan 8.230 nan 0.000 0.423 305 V N 4.904 124.843 119.914 0.042 0.000 2.488 305 V HA 0.238 4.358 4.120 -0.002 0.000 0.277 305 V C 0.166 176.299 176.094 0.065 0.000 1.046 305 V CA -0.149 62.170 62.300 0.032 0.000 0.986 305 V CB 1.795 33.626 31.823 0.013 0.000 0.989 305 V HN 0.455 nan 8.190 nan 0.000 0.475 306 V N 4.189 124.129 119.914 0.044 0.000 2.789 306 V HA 0.418 4.538 4.120 -0.002 0.000 0.311 306 V C -0.196 175.881 176.094 -0.029 0.000 1.073 306 V CA -0.646 61.661 62.300 0.013 0.000 0.921 306 V CB 2.499 34.307 31.823 -0.026 0.000 1.009 306 V HN 0.986 nan 8.190 nan 0.000 0.426 307 D N 2.126 122.513 120.400 -0.021 0.000 2.352 307 D HA 0.092 4.731 4.640 -0.002 0.000 0.238 307 D C 0.957 177.208 176.300 -0.081 0.000 1.286 307 D CA 0.298 54.291 54.000 -0.011 0.000 0.923 307 D CB 0.880 41.715 40.800 0.059 0.000 1.146 307 D HN 0.738 nan 8.370 nan 0.000 0.471 308 E N -0.700 119.418 120.200 -0.137 0.000 2.502 308 E HA -0.044 4.305 4.350 -0.002 0.000 0.194 308 E C 0.499 176.813 176.600 -0.476 0.000 1.062 308 E CA 0.626 56.843 56.400 -0.306 0.000 0.867 308 E CB -0.124 29.346 29.700 -0.383 0.000 0.888 308 E HN 0.458 nan 8.360 nan 0.000 0.510 309 Y N 0.091 120.353 120.300 -0.063 0.000 2.457 309 Y HA 0.339 4.888 4.550 -0.002 0.000 0.263 309 Y C 1.562 177.411 175.900 -0.086 0.000 1.164 309 Y CA 0.094 58.156 58.100 -0.064 0.000 1.274 309 Y CB 0.789 39.219 38.460 -0.049 0.000 1.097 309 Y HN 0.150 nan 8.280 nan 0.000 0.523 310 G N 0.603 109.380 108.800 -0.038 0.000 2.132 310 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.234 310 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.234 310 G C -0.500 174.354 174.900 -0.077 0.000 0.989 310 G CA 0.080 45.109 45.100 -0.119 0.000 0.676 310 G HN 0.376 nan 8.290 nan 0.000 0.522 311 D N 0.293 120.689 120.400 -0.008 0.000 2.359 311 D HA 0.508 5.147 4.640 -0.002 0.000 0.230 311 D C 1.138 177.443 176.300 0.008 0.000 1.118 311 D CA -0.562 53.443 54.000 0.008 0.000 0.844 311 D CB 0.379 41.203 40.800 0.040 0.000 1.059 311 D HN 0.316 nan 8.370 nan 0.000 0.493 312 I N 3.939 124.519 120.570 0.016 0.000 2.662 312 I HA -0.060 4.109 4.170 -0.002 0.000 0.285 312 I C 1.360 177.493 176.117 0.026 0.000 1.161 312 I CA 0.022 61.350 61.300 0.047 0.000 1.415 312 I CB 0.901 38.944 38.000 0.072 0.000 1.385 312 I HN 0.436 nan 8.210 nan 0.000 0.552 313 Q N 4.900 124.717 119.800 0.029 0.000 2.324 313 Q HA 0.305 4.644 4.340 -0.002 0.000 0.207 313 Q C 0.833 176.843 176.000 0.016 0.000 0.928 313 Q CA 0.383 56.197 55.803 0.018 0.000 0.890 313 Q CB 1.057 29.805 28.738 0.016 0.000 1.001 313 Q HN 0.927 nan 8.270 nan 0.000 0.517 314 G N -0.002 108.812 108.800 0.022 0.000 2.428 314 G HA2 0.404 4.363 3.960 -0.002 0.000 0.304 314 G HA3 0.404 4.363 3.960 -0.002 0.000 0.304 314 G C -2.209 172.701 174.900 0.018 0.000 1.303 314 G CA -0.524 44.586 45.100 0.016 0.000 0.825 314 G HN 0.005 nan 8.290 nan 0.000 0.484 315 L N 0.596 121.824 121.223 0.008 0.000 2.346 315 L HA 0.918 5.257 4.340 -0.002 0.000 0.276 315 L C -0.849 176.032 176.870 0.019 0.000 1.006 315 L CA -1.099 53.745 54.840 0.006 0.000 0.817 315 L CB 1.130 43.175 42.059 -0.024 0.000 1.272 315 L HN 0.742 nan 8.230 nan 0.000 0.421 316 V N 4.292 124.241 119.914 0.058 0.000 2.876 316 V HA 0.865 4.984 4.120 -0.002 0.000 0.312 316 V C -0.512 175.661 176.094 0.132 0.000 1.085 316 V CA 0.070 62.428 62.300 0.097 0.000 0.945 316 V CB 2.630 34.534 31.823 0.134 0.000 1.017 316 V HN 1.056 nan 8.190 nan 0.000 0.428 317 T N 1.623 116.212 114.554 0.058 0.000 2.903 317 T HA 0.497 4.846 4.350 -0.002 0.000 0.299 317 T C 0.764 175.356 174.700 -0.180 0.000 1.093 317 T CA 0.009 62.053 62.100 -0.095 0.000 1.002 317 T CB 1.445 70.248 68.868 -0.108 0.000 1.127 317 T HN 0.626 nan 8.240 nan 0.000 0.488 318 V N 0.947 120.560 119.914 -0.503 0.000 2.343 318 V HA -0.022 4.097 4.120 -0.002 0.000 0.247 318 V C 3.348 179.348 176.094 -0.157 0.000 1.051 318 V CA 2.435 64.513 62.300 -0.371 0.000 1.036 318 V CB -2.096 29.430 31.823 -0.495 0.000 0.654 318 V HN 1.091 nan 8.190 nan 0.000 0.451 319 E N 1.077 121.189 120.200 -0.147 0.000 2.086 319 E HA -0.404 3.945 4.350 -0.002 0.000 0.205 319 E C 1.786 178.359 176.600 -0.045 0.000 1.027 319 E CA 2.176 58.529 56.400 -0.078 0.000 0.830 319 E CB -1.112 28.548 29.700 -0.066 0.000 0.751 319 E HN 0.750 nan 8.360 nan 0.000 0.456 320 D N 0.120 120.496 120.400 -0.039 0.000 2.104 320 D HA -0.089 4.550 4.640 -0.002 0.000 0.194 320 D C 2.101 178.409 176.300 0.013 0.000 0.994 320 D CA 1.368 55.364 54.000 -0.007 0.000 0.830 320 D CB -0.362 40.440 40.800 0.004 0.000 0.959 320 D HN 0.585 nan 8.370 nan 0.000 0.452 321 I N 0.457 121.043 120.570 0.027 0.000 2.142 321 I HA -0.240 3.929 4.170 -0.002 0.000 0.240 321 I C 2.448 178.586 176.117 0.034 0.000 1.078 321 I CA 0.709 62.041 61.300 0.054 0.000 1.343 321 I CB -0.260 37.807 38.000 0.112 0.000 1.046 321 I HN -0.044 nan 8.210 nan 0.000 0.405 322 L N 0.392 121.626 121.223 0.017 0.000 1.989 322 L HA -0.246 4.093 4.340 -0.002 0.000 0.211 322 L C 2.498 179.372 176.870 0.008 0.000 1.071 322 L CA 1.687 56.533 54.840 0.011 0.000 0.749 322 L CB -0.715 41.342 42.059 -0.004 0.000 0.890 322 L HN 0.204 nan 8.230 nan 0.000 0.431 323 E N -0.623 119.578 120.200 0.002 0.000 2.209 323 E HA -0.236 4.113 4.350 -0.002 0.000 0.196 323 E C 2.179 178.784 176.600 0.008 0.000 0.993 323 E CA 0.877 57.279 56.400 0.003 0.000 0.819 323 E CB 0.042 29.742 29.700 0.000 0.000 0.745 323 E HN 0.340 nan 8.360 nan 0.000 0.477 324 E N 0.614 120.822 120.200 0.013 0.000 2.021 324 E HA -0.122 4.227 4.350 -0.002 0.000 0.189 324 E C 2.116 178.725 176.600 0.016 0.000 0.980 324 E CA 0.578 56.988 56.400 0.016 0.000 0.803 324 E CB -0.103 29.609 29.700 0.021 0.000 0.766 324 E HN 0.234 nan 8.360 nan 0.000 0.449 325 I N 1.229 121.811 120.570 0.019 0.000 2.091 325 I HA -0.343 3.826 4.170 -0.002 0.000 0.240 325 I C 2.683 178.808 176.117 0.013 0.000 1.046 325 I CA 2.007 63.318 61.300 0.018 0.000 1.306 325 I CB -0.675 37.338 38.000 0.022 0.000 1.018 325 I HN 0.093 nan 8.210 nan 0.000 0.404 326 V N -0.601 119.320 119.914 0.011 0.000 2.453 326 V HA 0.199 4.318 4.120 -0.002 0.000 0.247 326 V C 1.265 177.363 176.094 0.007 0.000 1.048 326 V CA 0.733 63.038 62.300 0.008 0.000 1.049 326 V CB -1.571 30.255 31.823 0.006 0.000 0.672 326 V HN 0.678 nan 8.190 nan 0.000 0.457 327 G N 0.000 108.805 108.800 0.008 0.000 5.446 327 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 327 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 327 G CA 0.000 45.104 45.100 0.007 0.000 0.502 327 G HN 0.000 nan 8.290 nan 0.000 0.925