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 2iwg_1_D DATA FIRST_RESID 237 DATA SEQUENCE GPSVFLFPPK PKDTLMISRT PEVTcVVVDV SHEDPEVKFN WYVDGVEVHN DATA SEQUENCE AKTKPREEQY NSTYRVVSVL TVLHQDWLNG KEYKcKVSNK ALPAPIEKTI DATA SEQUENCE SKAKGQPREP QVYTLPPSRD ELTKNQVSLT cLVKGFYPSD IAVEWESNGQ DATA SEQUENCE PENNYKTTPP VLDSDGSFFL YSKLTVDKSR WQQGNVFScS VMHEALHNHY DATA SEQUENCE TQKSLSL 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 237 G HA2 0.000 nan 3.960 nan 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G C 0.000 174.891 174.900 -0.014 0.000 0.946 237 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 238 P HA 0.489 nan 4.420 nan 0.000 0.280 238 P C -0.504 176.757 177.300 -0.066 0.000 1.244 238 P CA 0.064 63.150 63.100 -0.022 0.000 0.784 238 P CB 1.658 33.340 31.700 -0.030 0.000 0.913 239 S N 0.926 116.586 115.700 -0.067 0.000 2.617 239 S HA 0.528 4.998 4.470 -0.000 0.000 0.283 239 S C -0.217 174.210 174.600 -0.288 0.000 1.189 239 S CA -0.561 57.520 58.200 -0.199 0.000 1.036 239 S CB 1.007 64.103 63.200 -0.173 0.000 1.014 239 S HN 0.287 nan 8.310 nan 0.000 0.522 240 V N 3.176 122.790 119.914 -0.500 0.000 2.638 240 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 240 V C -1.449 174.203 176.094 -0.736 0.000 1.052 240 V CA -0.722 61.313 62.300 -0.442 0.000 0.885 240 V CB 1.232 32.925 31.823 -0.217 0.000 0.999 240 V HN 0.766 nan 8.190 nan 0.000 0.424 241 F N 4.410 124.356 119.950 -0.006 0.000 2.458 241 F HA 0.670 5.197 4.527 -0.000 0.000 0.336 241 F C -0.234 175.392 175.800 -0.289 0.000 1.114 241 F CA -0.871 57.013 58.000 -0.193 0.000 0.987 241 F CB 1.631 40.524 39.000 -0.178 0.000 1.130 241 F HN 0.276 nan 8.300 nan 0.000 0.458 242 L N 4.237 125.320 121.223 -0.234 0.000 2.289 242 L HA 0.583 4.923 4.340 -0.000 0.000 0.285 242 L C -1.287 175.336 176.870 -0.413 0.000 1.049 242 L CA -0.577 54.166 54.840 -0.162 0.000 0.804 242 L CB 0.221 42.266 42.059 -0.024 0.000 1.195 242 L HN 0.381 nan 8.230 nan 0.000 0.428 243 F N 5.370 125.418 119.950 0.162 0.000 2.508 243 F HA 0.674 5.201 4.527 -0.000 0.000 0.325 243 F C -1.958 173.857 175.800 0.024 0.000 1.090 243 F CA -1.964 56.091 58.000 0.092 0.000 0.945 243 F CB 1.248 40.279 39.000 0.051 0.000 1.156 243 F HN 0.425 nan 8.300 nan 0.000 0.463 244 P HA 0.297 nan 4.420 nan 0.000 0.278 244 P C -2.679 174.445 177.300 -0.294 0.000 1.266 244 P CA -1.740 61.311 63.100 -0.081 0.000 0.807 244 P CB -0.030 31.719 31.700 0.082 0.000 1.094 245 P HA 0.038 nan 4.420 nan 0.000 0.269 245 P C -0.137 176.933 177.300 -0.384 0.000 1.215 245 P CA -0.026 62.724 63.100 -0.583 0.000 0.780 245 P CB 0.303 31.463 31.700 -0.900 0.000 0.898 246 K N 3.565 123.808 120.400 -0.263 0.000 2.453 246 K HA -0.005 4.315 4.320 -0.000 0.000 0.280 246 K C -1.562 174.929 176.600 -0.183 0.000 1.045 246 K CA -1.047 55.133 56.287 -0.179 0.000 1.059 246 K CB -0.050 32.367 32.500 -0.138 0.000 0.901 246 K HN 0.210 nan 8.250 nan 0.000 0.475 247 P HA -0.255 nan 4.420 nan 0.000 0.217 247 P C 0.245 177.496 177.300 -0.083 0.000 1.158 247 P CA 1.751 64.796 63.100 -0.092 0.000 0.887 247 P CB 0.176 31.844 31.700 -0.053 0.000 0.792 248 K N -0.849 119.511 120.400 -0.068 0.000 2.103 248 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 248 K C 1.602 178.177 176.600 -0.041 0.000 1.048 248 K CA 1.502 57.761 56.287 -0.046 0.000 0.930 248 K CB -0.749 31.735 32.500 -0.026 0.000 0.716 248 K HN 0.208 nan 8.250 nan 0.000 0.444 249 D N 0.557 120.910 120.400 -0.078 0.000 2.178 249 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 249 D C 1.938 178.209 176.300 -0.048 0.000 0.980 249 D CA 1.655 55.610 54.000 -0.076 0.000 0.842 249 D CB -0.331 40.373 40.800 -0.160 0.000 0.948 249 D HN 0.375 nan 8.370 nan 0.000 0.472 250 T N -2.019 112.476 114.554 -0.099 0.000 3.113 250 T HA 0.023 4.373 4.350 -0.000 0.000 0.263 250 T C 1.887 176.694 174.700 0.179 0.000 1.143 250 T CA 0.496 62.581 62.100 -0.024 0.000 1.090 250 T CB -0.078 68.762 68.868 -0.047 0.000 0.922 250 T HN 0.112 nan 8.240 nan 0.000 0.521 251 L N -1.160 120.121 121.223 0.097 0.000 2.653 251 L HA 0.489 4.829 4.340 -0.000 0.000 0.230 251 L C 1.083 177.975 176.870 0.036 0.000 1.055 251 L CA -0.090 54.769 54.840 0.032 0.000 0.880 251 L CB 0.052 42.081 42.059 -0.049 0.000 1.195 251 L HN 0.162 nan 8.230 nan 0.000 0.492 252 M N 0.888 120.520 119.600 0.054 0.000 2.193 252 M HA 0.044 4.524 4.480 -0.000 0.000 0.342 252 M C 1.139 177.438 176.300 -0.001 0.000 1.413 252 M CA -0.124 55.190 55.300 0.022 0.000 1.191 252 M CB 1.461 34.079 32.600 0.030 0.000 1.633 252 M HN 0.085 nan 8.290 nan 0.000 0.458 253 I N 2.816 123.314 120.570 -0.121 0.000 2.335 253 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 253 I C 2.322 178.395 176.117 -0.075 0.000 1.129 253 I CA 2.060 63.221 61.300 -0.231 0.000 1.402 253 I CB -0.020 37.861 38.000 -0.199 0.000 1.069 253 I HN 0.799 nan 8.210 nan 0.000 0.424 254 S N 0.103 115.783 115.700 -0.033 0.000 2.515 254 S HA 0.042 4.512 4.470 -0.000 0.000 0.231 254 S C 1.194 175.805 174.600 0.019 0.000 0.987 254 S CA -0.084 58.110 58.200 -0.008 0.000 0.936 254 S CB -0.273 62.920 63.200 -0.011 0.000 0.766 254 S HN 0.215 nan 8.310 nan 0.000 0.528 255 R N 1.036 121.567 120.500 0.053 0.000 2.549 255 R HA 0.553 4.893 4.340 -0.000 0.000 0.267 255 R C -0.645 175.704 176.300 0.082 0.000 1.045 255 R CA -0.272 55.858 56.100 0.050 0.000 1.115 255 R CB 0.299 30.614 30.300 0.026 0.000 1.121 255 R HN 0.085 nan 8.270 nan 0.000 0.543 256 T N 4.156 118.698 114.554 -0.020 0.000 2.864 256 T HA 0.330 4.680 4.350 -0.000 0.000 0.310 256 T C -2.401 172.180 174.700 -0.199 0.000 1.040 256 T CA -1.264 60.784 62.100 -0.087 0.000 0.977 256 T CB 1.645 70.471 68.868 -0.070 0.000 0.976 256 T HN 0.327 nan 8.240 nan 0.000 0.459 257 P HA 0.407 nan 4.420 nan 0.000 0.286 257 P C -0.905 176.162 177.300 -0.389 0.000 1.269 257 P CA -0.522 62.333 63.100 -0.408 0.000 0.787 257 P CB 1.102 32.470 31.700 -0.553 0.000 0.920 258 E N 1.371 121.352 120.200 -0.365 0.000 2.234 258 E HA 0.378 4.728 4.350 -0.000 0.000 0.266 258 E C -0.804 175.594 176.600 -0.337 0.000 0.877 258 E CA -1.169 55.036 56.400 -0.325 0.000 0.758 258 E CB 2.158 31.718 29.700 -0.232 0.000 1.170 258 E HN 0.100 nan 8.360 nan 0.000 0.415 259 V N 3.091 122.804 119.914 -0.334 0.000 2.432 259 V HA 0.174 4.294 4.120 -0.000 0.000 0.271 259 V C -0.051 176.069 176.094 0.043 0.000 1.046 259 V CA -0.047 62.161 62.300 -0.153 0.000 0.945 259 V CB 1.154 32.903 31.823 -0.123 0.000 0.992 259 V HN 0.722 nan 8.190 nan 0.000 0.471 260 T N 4.124 118.787 114.554 0.182 0.000 2.829 260 T HA 0.335 4.685 4.350 -0.000 0.000 0.282 260 T C -0.413 174.549 174.700 0.437 0.000 0.990 260 T CA -0.334 61.935 62.100 0.282 0.000 1.028 260 T CB 1.234 70.224 68.868 0.203 0.000 0.951 260 T HN 0.730 nan 8.240 nan 0.000 0.460 261 c N 4.381 123.219 118.600 0.396 0.000 2.356 261 c HA 0.636 5.206 4.570 -0.000 0.000 0.324 261 c C -0.447 173.852 174.090 0.348 0.000 1.167 261 c CA -0.447 56.071 56.329 0.316 0.000 1.420 261 c CB -1.165 41.431 42.510 0.143 0.000 2.036 261 c HN 0.751 nan 8.230 nan 0.000 0.435 262 V N 6.996 127.154 119.914 0.406 0.000 2.394 262 V HA 0.471 4.591 4.120 -0.000 0.000 0.282 262 V C -0.032 176.276 176.094 0.357 0.000 1.031 262 V CA -0.327 62.227 62.300 0.423 0.000 0.881 262 V CB 1.470 33.628 31.823 0.559 0.000 0.982 262 V HN 0.648 nan 8.190 nan 0.000 0.451 263 V N 6.199 126.305 119.914 0.321 0.000 2.357 263 V HA 0.530 4.650 4.120 -0.000 0.000 0.284 263 V C 0.102 176.321 176.094 0.208 0.000 1.018 263 V CA -0.489 61.929 62.300 0.197 0.000 0.841 263 V CB 1.558 33.456 31.823 0.125 0.000 0.991 263 V HN 0.741 nan 8.190 nan 0.000 0.437 264 V N 0.957 120.987 119.914 0.192 0.000 3.267 264 V HA 0.584 4.704 4.120 -0.000 0.000 0.317 264 V C -0.016 176.156 176.094 0.131 0.000 1.131 264 V CA -1.250 61.171 62.300 0.202 0.000 1.031 264 V CB 1.139 33.134 31.823 0.287 0.000 1.159 264 V HN 0.754 nan 8.190 nan 0.000 0.454 265 D N 1.408 121.886 120.400 0.131 0.000 3.061 265 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 265 D C -0.161 176.191 176.300 0.086 0.000 1.168 265 D CA 0.605 54.670 54.000 0.108 0.000 0.822 265 D CB 0.255 41.106 40.800 0.086 0.000 1.152 265 D HN 0.428 nan 8.370 nan 0.000 0.555 266 V N 2.272 122.263 119.914 0.127 0.000 2.472 266 V HA 0.166 4.286 4.120 -0.000 0.000 0.290 266 V C 0.739 176.925 176.094 0.153 0.000 1.037 266 V CA -0.945 61.433 62.300 0.130 0.000 0.908 266 V CB 1.707 33.632 31.823 0.170 0.000 0.985 266 V HN 0.626 nan 8.190 nan 0.000 0.454 267 S N 2.422 118.190 115.700 0.113 0.000 2.549 267 S HA 0.107 4.577 4.470 -0.000 0.000 0.283 267 S C 0.933 175.646 174.600 0.188 0.000 1.320 267 S CA -0.223 58.031 58.200 0.091 0.000 1.058 267 S CB 0.363 63.598 63.200 0.058 0.000 0.882 267 S HN 0.709 nan 8.310 nan 0.000 0.498 268 H N 1.909 120.925 119.070 -0.090 0.000 2.460 268 H HA -0.062 4.493 4.556 -0.000 0.000 0.297 268 H C 1.629 176.992 175.328 0.058 0.000 1.103 268 H CA 2.048 58.056 56.048 -0.066 0.000 1.292 268 H CB -0.259 29.410 29.762 -0.155 0.000 1.376 268 H HN 0.764 nan 8.280 nan 0.000 0.531 269 E N 0.229 120.523 120.200 0.157 0.000 2.001 269 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 269 E C 0.175 176.831 176.600 0.094 0.000 0.994 269 E CA 1.295 57.754 56.400 0.099 0.000 0.815 269 E CB 0.065 29.798 29.700 0.054 0.000 0.770 269 E HN 0.357 nan 8.360 nan 0.000 0.453 270 D N 0.164 120.617 120.400 0.088 0.000 2.485 270 D HA 0.156 4.796 4.640 -0.000 0.000 0.256 270 D C -2.048 174.305 176.300 0.090 0.000 1.141 270 D CA -1.248 52.795 54.000 0.071 0.000 0.942 270 D CB 1.251 42.075 40.800 0.039 0.000 1.003 270 D HN 0.030 nan 8.370 nan 0.000 0.507 271 P HA 0.023 nan 4.420 nan 0.000 0.257 271 P C 0.078 177.405 177.300 0.045 0.000 1.241 271 P CA 0.072 63.262 63.100 0.150 0.000 0.816 271 P CB 0.591 32.422 31.700 0.217 0.000 1.150 272 E N 0.772 120.981 120.200 0.016 0.000 2.229 272 E HA 0.312 4.662 4.350 -0.000 0.000 0.283 272 E C -0.947 175.635 176.600 -0.030 0.000 1.030 272 E CA -0.578 55.817 56.400 -0.008 0.000 0.836 272 E CB 0.821 30.518 29.700 -0.005 0.000 1.068 272 E HN -0.198 nan 8.360 nan 0.000 0.401 273 V N 5.291 125.176 119.914 -0.048 0.000 2.398 273 V HA 0.265 4.385 4.120 -0.000 0.000 0.286 273 V C 0.083 176.084 176.094 -0.155 0.000 1.026 273 V CA -0.755 61.445 62.300 -0.166 0.000 0.868 273 V CB 1.404 33.061 31.823 -0.277 0.000 0.982 273 V HN 0.601 nan 8.190 nan 0.000 0.443 274 K N 3.773 124.052 120.400 -0.202 0.000 2.201 274 K HA 0.561 4.880 4.320 -0.000 0.000 0.278 274 K C -1.451 174.974 176.600 -0.291 0.000 1.027 274 K CA -0.361 55.856 56.287 -0.116 0.000 0.909 274 K CB 0.680 33.144 32.500 -0.060 0.000 1.062 274 K HN 0.500 nan 8.250 nan 0.000 0.465 275 F N 2.548 122.490 119.950 -0.013 0.000 2.469 275 F HA 0.374 4.901 4.527 -0.000 0.000 0.332 275 F C 0.432 176.177 175.800 -0.092 0.000 1.103 275 F CA -0.744 57.202 58.000 -0.090 0.000 0.979 275 F CB 1.618 40.596 39.000 -0.038 0.000 1.137 275 F HN 0.412 nan 8.300 nan 0.000 0.463 276 N N 2.624 121.305 118.700 -0.032 0.000 2.296 276 N HA 0.300 5.040 4.740 -0.000 0.000 0.294 276 N C -1.826 173.494 175.510 -0.315 0.000 1.033 276 N CA -0.578 52.400 53.050 -0.120 0.000 0.839 276 N CB 2.063 40.521 38.487 -0.048 0.000 1.395 276 N HN 0.527 nan 8.380 nan 0.000 0.479 277 W N 1.820 122.862 121.300 -0.430 0.000 2.702 277 W HA 0.451 5.111 4.660 -0.000 0.000 0.331 277 W C -0.810 175.321 176.519 -0.648 0.000 1.049 277 W CA -0.519 56.632 57.345 -0.325 0.000 1.230 277 W CB 1.021 30.400 29.460 -0.135 0.000 1.408 277 W HN 0.381 nan 8.180 nan 0.000 0.492 278 Y N 1.502 121.952 120.300 0.250 0.000 2.425 278 Y HA 0.628 5.178 4.550 -0.000 0.000 0.344 278 Y C -0.305 175.634 175.900 0.065 0.000 0.969 278 Y CA -1.466 56.695 58.100 0.101 0.000 1.052 278 Y CB 1.703 40.192 38.460 0.047 0.000 1.215 278 Y HN -0.024 nan 8.280 nan 0.000 0.451 279 V N 3.020 122.988 119.914 0.090 0.000 2.349 279 V HA 0.255 4.375 4.120 -0.000 0.000 0.284 279 V C -0.806 175.231 176.094 -0.095 0.000 1.014 279 V CA -1.044 61.180 62.300 -0.127 0.000 0.826 279 V CB 0.970 32.661 31.823 -0.220 0.000 1.009 279 V HN 0.891 nan 8.190 nan 0.000 0.431 280 D N 4.302 124.634 120.400 -0.114 0.000 2.699 280 D HA -0.164 4.476 4.640 -0.000 0.000 0.239 280 D C 1.317 177.614 176.300 -0.005 0.000 1.136 280 D CA 1.784 55.746 54.000 -0.062 0.000 0.668 280 D CB -1.072 39.683 40.800 -0.076 0.000 1.060 280 D HN 1.395 nan 8.370 nan 0.000 0.429 281 G N -1.701 107.122 108.800 0.038 0.000 2.225 281 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 281 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 281 G C 0.271 175.254 174.900 0.139 0.000 1.024 281 G CA 0.356 45.480 45.100 0.040 0.000 0.784 281 G HN 0.706 nan 8.290 nan 0.000 0.507 282 V N 0.205 120.230 119.914 0.184 0.000 2.444 282 V HA 0.477 4.597 4.120 -0.000 0.000 0.294 282 V C 0.437 176.636 176.094 0.175 0.000 1.022 282 V CA -0.704 61.699 62.300 0.172 0.000 0.850 282 V CB 1.771 33.637 31.823 0.072 0.000 0.992 282 V HN 0.533 nan 8.190 nan 0.000 0.426 283 E N 4.629 124.939 120.200 0.182 0.000 2.465 283 E HA 0.276 4.626 4.350 -0.000 0.000 0.260 283 E C -0.452 175.976 176.600 -0.286 0.000 0.980 283 E CA -0.016 56.294 56.400 -0.150 0.000 0.927 283 E CB 0.929 30.582 29.700 -0.078 0.000 0.934 283 E HN 0.606 nan 8.360 nan 0.000 0.459 284 V N 2.565 122.216 119.914 -0.439 0.000 2.864 284 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 284 V C 0.071 175.804 176.094 -0.601 0.000 1.073 284 V CA -0.606 61.450 62.300 -0.407 0.000 0.956 284 V CB 1.979 33.709 31.823 -0.154 0.000 1.023 284 V HN 0.885 nan 8.190 nan 0.000 0.435 285 H N 1.897 120.956 119.070 -0.019 0.000 3.233 285 H HA 0.169 4.725 4.556 -0.000 0.000 0.263 285 H C 0.789 176.097 175.328 -0.034 0.000 1.168 285 H CA 0.532 56.575 56.048 -0.009 0.000 1.159 285 H CB 0.437 30.200 29.762 0.001 0.000 1.593 285 H HN 0.871 nan 8.280 nan 0.000 0.580 286 N N 1.443 120.143 118.700 -0.001 0.000 2.421 286 N HA 0.056 4.795 4.740 -0.000 0.000 0.201 286 N C 0.458 175.900 175.510 -0.113 0.000 1.198 286 N CA -0.024 53.001 53.050 -0.041 0.000 0.838 286 N CB 0.232 38.689 38.487 -0.050 0.000 1.011 286 N HN 0.059 nan 8.380 nan 0.000 0.463 287 A N 0.804 123.536 122.820 -0.146 0.000 2.354 287 A HA 0.313 4.633 4.320 -0.000 0.000 0.269 287 A C 0.137 177.646 177.584 -0.125 0.000 1.109 287 A CA -0.590 51.302 52.037 -0.242 0.000 0.800 287 A CB 0.577 19.354 19.000 -0.372 0.000 1.045 287 A HN 0.344 nan 8.150 nan 0.000 0.489 288 K N 1.730 122.040 120.400 -0.151 0.000 2.213 288 K HA 0.403 4.723 4.320 -0.000 0.000 0.270 288 K C -0.224 176.317 176.600 -0.099 0.000 1.002 288 K CA -0.245 55.982 56.287 -0.099 0.000 0.868 288 K CB 0.692 33.131 32.500 -0.102 0.000 1.093 288 K HN 0.760 nan 8.250 nan 0.000 0.454 289 T N 1.661 116.178 114.554 -0.061 0.000 2.817 289 T HA 0.303 4.653 4.350 -0.000 0.000 0.293 289 T C -0.181 174.494 174.700 -0.042 0.000 0.964 289 T CA -0.795 61.270 62.100 -0.058 0.000 1.085 289 T CB 0.915 69.787 68.868 0.008 0.000 0.921 289 T HN 0.434 nan 8.240 nan 0.000 0.502 290 K N 3.241 123.615 120.400 -0.043 0.000 2.098 290 K HA 0.416 4.736 4.320 -0.000 0.000 0.261 290 K C -2.312 174.281 176.600 -0.011 0.000 0.987 290 K CA -2.027 54.245 56.287 -0.026 0.000 0.916 290 K CB 0.740 33.226 32.500 -0.023 0.000 1.039 290 K HN 0.525 nan 8.250 nan 0.000 0.455 291 P HA 0.016 nan 4.420 nan 0.000 0.271 291 P C -0.526 176.750 177.300 -0.040 0.000 1.220 291 P CA -0.222 62.857 63.100 -0.036 0.000 0.768 291 P CB 0.450 32.128 31.700 -0.037 0.000 0.848 292 R N 2.132 122.580 120.500 -0.088 0.000 2.697 292 R HA 0.072 4.412 4.340 -0.000 0.000 0.265 292 R C -0.654 175.612 176.300 -0.057 0.000 1.009 292 R CA 0.325 56.354 56.100 -0.118 0.000 1.099 292 R CB 0.103 30.178 30.300 -0.375 0.000 0.965 292 R HN 0.438 nan 8.270 nan 0.000 0.428 293 E N 1.153 121.393 120.200 0.067 0.000 2.176 293 E HA 0.069 4.419 4.350 -0.000 0.000 0.267 293 E C -1.269 175.482 176.600 0.251 0.000 0.893 293 E CA -0.782 55.688 56.400 0.115 0.000 0.761 293 E CB 1.826 31.576 29.700 0.083 0.000 1.133 293 E HN 0.603 nan 8.360 nan 0.000 0.409 294 E N 3.145 123.485 120.200 0.234 0.000 2.366 294 E HA -0.045 4.305 4.350 -0.000 0.000 0.266 294 E C -0.767 175.835 176.600 0.003 0.000 1.015 294 E CA 0.053 56.556 56.400 0.172 0.000 0.906 294 E CB 0.490 30.244 29.700 0.091 0.000 0.979 294 E HN 0.168 nan 8.360 nan 0.000 0.443 295 Q N 3.986 123.792 119.800 0.011 0.000 2.271 295 Q HA 0.108 4.448 4.340 -0.000 0.000 0.258 295 Q C 0.015 175.979 176.000 -0.061 0.000 0.936 295 Q CA -0.353 55.445 55.803 -0.008 0.000 0.909 295 Q CB 0.756 29.544 28.738 0.083 0.000 1.253 295 Q HN 0.754 nan 8.270 nan 0.000 0.440 296 Y N 1.072 121.387 120.300 0.025 0.000 2.425 296 Y HA -0.258 4.292 4.550 -0.000 0.000 0.285 296 Y C 1.218 177.109 175.900 -0.015 0.000 1.170 296 Y CA 1.200 59.304 58.100 0.007 0.000 1.304 296 Y CB -0.162 38.303 38.460 0.007 0.000 0.972 296 Y HN 0.589 nan 8.280 nan 0.000 0.558 297 N N -0.487 118.284 118.700 0.118 0.000 2.609 297 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 297 N C 0.259 175.727 175.510 -0.070 0.000 1.157 297 N CA 1.045 54.114 53.050 0.032 0.000 0.918 297 N CB -0.377 38.128 38.487 0.031 0.000 0.978 297 N HN 0.055 nan 8.380 nan 0.000 0.448 298 S N -1.130 114.498 115.700 -0.119 0.000 3.706 298 S HA -0.156 4.314 4.470 -0.000 0.000 0.363 298 S C 0.069 174.354 174.600 -0.525 0.000 0.999 298 S CA 0.963 58.963 58.200 -0.333 0.000 1.143 298 S CB -2.352 60.615 63.200 -0.388 0.000 0.902 298 S HN 0.683 nan 8.310 nan 0.000 0.476 299 T N -2.176 112.258 114.554 -0.201 0.000 2.883 299 T HA 0.669 5.018 4.350 -0.000 0.000 0.301 299 T C -1.082 173.612 174.700 -0.011 0.000 1.158 299 T CA -0.863 61.163 62.100 -0.123 0.000 1.007 299 T CB 1.037 69.882 68.868 -0.037 0.000 1.186 299 T HN 0.027 nan 8.240 nan 0.000 0.499 300 Y N 1.053 121.460 120.300 0.179 0.000 2.383 300 Y HA 0.491 5.041 4.550 -0.000 0.000 0.344 300 Y C 1.027 176.990 175.900 0.105 0.000 0.986 300 Y CA -1.347 56.824 58.100 0.117 0.000 1.175 300 Y CB 0.828 39.339 38.460 0.085 0.000 1.152 300 Y HN 0.531 nan 8.280 nan 0.000 0.511 301 R N 3.821 124.497 120.500 0.293 0.000 2.248 301 R HA 0.461 4.801 4.340 -0.000 0.000 0.337 301 R C -1.557 174.859 176.300 0.194 0.000 1.106 301 R CA -0.293 55.941 56.100 0.223 0.000 0.959 301 R CB 0.047 30.459 30.300 0.186 0.000 1.075 301 R HN 0.482 nan 8.270 nan 0.000 0.480 302 V N 5.830 125.871 119.914 0.212 0.000 2.370 302 V HA 0.294 4.414 4.120 -0.000 0.000 0.279 302 V C 0.153 176.441 176.094 0.322 0.000 1.029 302 V CA -0.857 61.584 62.300 0.235 0.000 0.870 302 V CB 1.291 33.270 31.823 0.259 0.000 0.984 302 V HN 0.489 nan 8.190 nan 0.000 0.451 303 V N 1.724 121.751 119.914 0.189 0.000 2.513 303 V HA 0.788 4.908 4.120 -0.000 0.000 0.299 303 V C 0.015 175.992 176.094 -0.195 0.000 1.035 303 V CA -0.451 61.894 62.300 0.074 0.000 0.889 303 V CB 1.610 33.472 31.823 0.064 0.000 0.988 303 V HN 0.749 nan 8.190 nan 0.000 0.440 304 S N 3.057 118.415 115.700 -0.571 0.000 2.451 304 S HA 0.752 5.222 4.470 -0.000 0.000 0.301 304 S C -0.601 173.949 174.600 -0.084 0.000 1.116 304 S CA -0.452 57.426 58.200 -0.536 0.000 1.093 304 S CB 1.403 63.925 63.200 -1.130 0.000 1.017 304 S HN 0.790 nan 8.310 nan 0.000 0.482 305 V N 5.624 125.472 119.914 -0.112 0.000 2.483 305 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 305 V C -0.493 175.385 176.094 -0.361 0.000 1.035 305 V CA -0.767 61.446 62.300 -0.146 0.000 0.896 305 V CB 1.412 33.158 31.823 -0.129 0.000 0.986 305 V HN 0.784 nan 8.190 nan 0.000 0.447 306 L N 5.546 126.431 121.223 -0.563 0.000 2.342 306 L HA 0.620 4.959 4.340 -0.000 0.000 0.276 306 L C 0.461 177.053 176.870 -0.464 0.000 0.997 306 L CA 0.118 54.498 54.840 -0.766 0.000 0.838 306 L CB 1.875 43.031 42.059 -1.505 0.000 1.224 306 L HN 0.851 nan 8.230 nan 0.000 0.416 307 T N 2.331 116.689 114.554 -0.327 0.000 2.907 307 T HA 0.575 4.925 4.350 -0.000 0.000 0.298 307 T C 0.144 174.713 174.700 -0.219 0.000 1.017 307 T CA -0.286 61.661 62.100 -0.255 0.000 1.118 307 T CB 1.114 69.873 68.868 -0.182 0.000 0.948 307 T HN 0.690 nan 8.240 nan 0.000 0.531 308 V N 1.406 121.175 119.914 -0.242 0.000 2.715 308 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 308 V C -0.111 175.923 176.094 -0.100 0.000 1.054 308 V CA -1.498 60.718 62.300 -0.140 0.000 0.928 308 V CB 1.158 32.792 31.823 -0.315 0.000 1.007 308 V HN 0.957 nan 8.190 nan 0.000 0.437 309 L N 3.133 124.386 121.223 0.050 0.000 2.410 309 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 309 L C 1.637 178.572 176.870 0.108 0.000 1.152 309 L CA -0.234 54.662 54.840 0.093 0.000 0.855 309 L CB 0.137 42.279 42.059 0.138 0.000 1.129 309 L HN 0.842 nan 8.230 nan 0.000 0.463 310 H N 0.953 120.066 119.070 0.072 0.000 2.292 310 H HA -0.260 4.296 4.556 -0.000 0.000 0.292 310 H C 1.872 177.292 175.328 0.153 0.000 1.100 310 H CA 2.105 58.208 56.048 0.092 0.000 1.238 310 H CB -0.036 29.759 29.762 0.056 0.000 1.355 310 H HN 0.560 nan 8.280 nan 0.000 0.484 311 Q N 0.465 120.423 119.800 0.264 0.000 2.311 311 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 311 Q C 1.188 177.299 176.000 0.185 0.000 0.954 311 Q CA 1.247 57.172 55.803 0.203 0.000 0.885 311 Q CB 0.065 28.898 28.738 0.159 0.000 0.963 311 Q HN 0.510 nan 8.270 nan 0.000 0.471 312 D N -1.000 119.530 120.400 0.216 0.000 2.117 312 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 312 D C 1.209 177.695 176.300 0.311 0.000 0.982 312 D CA 1.119 55.265 54.000 0.243 0.000 0.828 312 D CB -0.330 40.653 40.800 0.305 0.000 0.967 312 D HN 0.391 nan 8.370 nan 0.000 0.464 313 W N 1.198 122.590 121.300 0.154 0.000 2.407 313 W HA -0.075 4.584 4.660 -0.000 0.000 0.305 313 W C 1.497 178.063 176.519 0.078 0.000 1.196 313 W CA 0.742 58.151 57.345 0.107 0.000 1.311 313 W CB -0.323 29.098 29.460 -0.064 0.000 1.135 313 W HN 0.009 nan 8.180 nan 0.000 0.514 314 L N 1.216 122.529 121.223 0.149 0.000 2.131 314 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 314 L C 1.426 178.281 176.870 -0.025 0.000 1.092 314 L CA 1.230 56.091 54.840 0.035 0.000 0.759 314 L CB -1.027 41.080 42.059 0.078 0.000 0.903 314 L HN -0.093 nan 8.230 nan 0.000 0.435 315 N N 0.363 119.072 118.700 0.014 0.000 2.421 315 N HA 0.053 4.793 4.740 -0.000 0.000 0.201 315 N C 1.310 176.791 175.510 -0.049 0.000 1.198 315 N CA 0.865 53.916 53.050 0.002 0.000 0.838 315 N CB 0.431 38.941 38.487 0.039 0.000 1.011 315 N HN 0.384 nan 8.380 nan 0.000 0.463 316 G N 0.456 109.172 108.800 -0.140 0.000 2.168 316 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.263 316 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.263 316 G C 0.131 174.953 174.900 -0.131 0.000 0.977 316 G CA 0.079 45.066 45.100 -0.189 0.000 0.659 316 G HN 0.270 nan 8.290 nan 0.000 0.533 317 K N 0.987 121.344 120.400 -0.072 0.000 2.494 317 K HA 0.136 4.455 4.320 -0.000 0.000 0.273 317 K C 0.453 176.991 176.600 -0.104 0.000 0.970 317 K CA 0.543 56.769 56.287 -0.102 0.000 0.963 317 K CB 0.578 32.985 32.500 -0.156 0.000 0.913 317 K HN 0.623 nan 8.250 nan 0.000 0.502 318 E N 1.979 122.087 120.200 -0.153 0.000 2.175 318 E HA 0.193 4.542 4.350 -0.000 0.000 0.278 318 E C -0.966 175.578 176.600 -0.093 0.000 0.969 318 E CA -0.546 55.839 56.400 -0.025 0.000 0.796 318 E CB 0.717 30.414 29.700 -0.005 0.000 1.104 318 E HN 0.309 nan 8.360 nan 0.000 0.395 319 Y N 1.860 122.271 120.300 0.185 0.000 2.356 319 Y HA 0.248 4.798 4.550 -0.000 0.000 0.334 319 Y C 0.254 176.332 175.900 0.297 0.000 0.958 319 Y CA -0.659 57.614 58.100 0.288 0.000 1.196 319 Y CB 1.260 39.940 38.460 0.366 0.000 1.137 319 Y HN 0.282 nan 8.280 nan 0.000 0.485 320 K N 2.990 123.621 120.400 0.384 0.000 2.213 320 K HA 0.528 4.848 4.320 -0.000 0.000 0.270 320 K C -1.167 175.536 176.600 0.171 0.000 1.002 320 K CA -0.547 55.904 56.287 0.272 0.000 0.868 320 K CB 0.820 33.461 32.500 0.234 0.000 1.093 320 K HN 0.778 nan 8.250 nan 0.000 0.454 321 c N 6.141 124.674 118.600 -0.111 0.000 2.264 321 c HA 0.363 4.932 4.570 -0.000 0.000 0.322 321 c C -0.437 173.509 174.090 -0.240 0.000 1.210 321 c CA -0.818 55.184 56.329 -0.546 0.000 1.539 321 c CB -0.445 41.589 42.510 -0.794 0.000 2.167 321 c HN 0.827 nan 8.230 nan 0.000 0.463 322 K N 6.069 126.384 120.400 -0.142 0.000 2.268 322 K HA 0.424 4.744 4.320 -0.000 0.000 0.276 322 K C -0.647 175.862 176.600 -0.152 0.000 1.080 322 K CA -0.220 56.027 56.287 -0.067 0.000 0.910 322 K CB 0.801 33.363 32.500 0.102 0.000 1.163 322 K HN 0.676 nan 8.250 nan 0.000 0.465 323 V N 3.030 122.818 119.914 -0.210 0.000 2.546 323 V HA 0.197 4.317 4.120 -0.000 0.000 0.284 323 V C 0.014 175.966 176.094 -0.237 0.000 1.050 323 V CA -0.340 61.757 62.300 -0.339 0.000 0.981 323 V CB 1.443 33.053 31.823 -0.355 0.000 0.990 323 V HN 0.730 nan 8.190 nan 0.000 0.474 324 S N 4.888 120.434 115.700 -0.256 0.000 2.526 324 S HA 0.664 5.134 4.470 -0.000 0.000 0.293 324 S C -0.614 173.894 174.600 -0.153 0.000 1.092 324 S CA -0.775 57.332 58.200 -0.155 0.000 0.980 324 S CB 1.513 64.653 63.200 -0.099 0.000 1.048 324 S HN 0.933 nan 8.310 nan 0.000 0.483 325 N N 1.106 119.745 118.700 -0.101 0.000 3.340 325 N HA 0.119 4.859 4.740 -0.000 0.000 0.234 325 N C -0.731 174.750 175.510 -0.048 0.000 1.196 325 N CA -0.435 52.568 53.050 -0.078 0.000 0.958 325 N CB 1.053 39.486 38.487 -0.090 0.000 1.608 325 N HN 0.431 nan 8.380 nan 0.000 0.515 326 K N 0.787 121.171 120.400 -0.027 0.000 2.361 326 K HA 0.172 4.492 4.320 -0.000 0.000 0.196 326 K C 1.260 177.853 176.600 -0.011 0.000 1.039 326 K CA 0.717 56.994 56.287 -0.016 0.000 1.001 326 K CB 0.132 32.628 32.500 -0.007 0.000 0.795 326 K HN 0.536 nan 8.250 nan 0.000 0.495 327 A N 1.490 124.306 122.820 -0.007 0.000 2.223 327 A HA 0.099 4.419 4.320 -0.000 0.000 0.222 327 A C 0.051 177.626 177.584 -0.016 0.000 1.317 327 A CA 0.355 52.390 52.037 -0.004 0.000 0.985 327 A CB -0.555 18.450 19.000 0.008 0.000 0.858 327 A HN 0.245 nan 8.150 nan 0.000 0.496 328 L N -1.902 119.306 121.223 -0.024 0.000 2.591 328 L HA 0.511 4.851 4.340 -0.000 0.000 0.257 328 L C -2.414 174.437 176.870 -0.032 0.000 0.935 328 L CA -1.041 53.779 54.840 -0.034 0.000 0.873 328 L CB 1.748 43.776 42.059 -0.050 0.000 1.397 328 L HN -0.007 nan 8.230 nan 0.000 0.414 329 P HA 0.233 nan 4.420 nan 0.000 0.216 329 P C -0.183 177.098 177.300 -0.031 0.000 1.154 329 P CA 0.739 63.823 63.100 -0.027 0.000 0.857 329 P CB 0.548 32.234 31.700 -0.024 0.000 0.787 330 A N 0.374 123.172 122.820 -0.038 0.000 2.365 330 A HA 0.666 4.985 4.320 -0.000 0.000 0.318 330 A C -2.762 174.790 177.584 -0.052 0.000 1.091 330 A CA -1.920 50.093 52.037 -0.040 0.000 0.763 330 A CB 0.296 19.274 19.000 -0.036 0.000 1.248 330 A HN -0.089 nan 8.150 nan 0.000 0.442 331 P HA 0.211 nan 4.420 nan 0.000 0.261 331 P C -0.420 176.837 177.300 -0.072 0.000 1.183 331 P CA 0.328 63.388 63.100 -0.066 0.000 0.761 331 P CB 0.025 31.696 31.700 -0.048 0.000 0.785 332 I N -0.610 119.904 120.570 -0.093 0.000 2.365 332 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 332 I C -0.086 175.975 176.117 -0.093 0.000 1.004 332 I CA -0.149 61.094 61.300 -0.095 0.000 1.311 332 I CB 1.009 38.942 38.000 -0.112 0.000 1.401 332 I HN 0.171 nan 8.210 nan 0.000 0.491 333 E N 6.024 126.178 120.200 -0.076 0.000 2.151 333 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 333 E C -0.979 175.583 176.600 -0.062 0.000 0.936 333 E CA -1.005 55.357 56.400 -0.062 0.000 0.777 333 E CB 1.375 31.041 29.700 -0.058 0.000 1.108 333 E HN 0.500 nan 8.360 nan 0.000 0.401 334 K N 1.984 122.350 120.400 -0.057 0.000 2.316 334 K HA 0.489 4.809 4.320 -0.000 0.000 0.251 334 K C -0.688 175.921 176.600 0.015 0.000 0.934 334 K CA -0.708 55.557 56.287 -0.037 0.000 0.802 334 K CB 2.254 34.717 32.500 -0.062 0.000 1.171 334 K HN 0.359 nan 8.250 nan 0.000 0.426 335 T N 2.638 117.214 114.554 0.038 0.000 2.841 335 T HA 0.656 5.006 4.350 -0.000 0.000 0.283 335 T C -0.005 174.766 174.700 0.118 0.000 1.000 335 T CA -0.736 61.419 62.100 0.091 0.000 0.977 335 T CB 0.893 69.798 68.868 0.061 0.000 0.979 335 T HN 0.650 nan 8.240 nan 0.000 0.446 336 I N -0.138 120.555 120.570 0.205 0.000 2.969 336 I HA 0.944 5.114 4.170 -0.000 0.000 0.307 336 I C -0.627 175.649 176.117 0.266 0.000 1.149 336 I CA -0.862 60.574 61.300 0.226 0.000 1.008 336 I CB 2.561 40.714 38.000 0.254 0.000 1.232 336 I HN 0.731 nan 8.210 nan 0.000 0.435 337 S N 1.892 117.664 115.700 0.120 0.000 2.643 337 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 337 S C -0.907 173.419 174.600 -0.457 0.000 1.166 337 S CA -1.055 57.043 58.200 -0.171 0.000 0.815 337 S CB 1.303 64.437 63.200 -0.110 0.000 1.139 337 S HN 0.979 nan 8.310 nan 0.000 0.472 338 K N 0.964 120.787 120.400 -0.962 0.000 2.436 338 K HA 0.593 4.913 4.320 -0.000 0.000 0.275 338 K C 0.250 176.703 176.600 -0.246 0.000 0.999 338 K CA 0.334 56.175 56.287 -0.743 0.000 0.980 338 K CB 0.245 32.147 32.500 -0.998 0.000 0.919 338 K HN 0.954 nan 8.250 nan 0.000 0.484 339 A N 3.773 126.543 122.820 -0.083 0.000 2.462 339 A HA 0.211 4.531 4.320 -0.000 0.000 0.243 339 A C -0.416 177.177 177.584 0.016 0.000 1.076 339 A CA -0.263 51.774 52.037 0.000 0.000 0.773 339 A CB 0.124 19.155 19.000 0.051 0.000 1.010 339 A HN 0.736 nan 8.150 nan 0.000 0.493 340 K N 0.177 120.606 120.400 0.049 0.000 2.219 340 K HA 0.578 4.898 4.320 -0.000 0.000 0.258 340 K C 0.396 177.108 176.600 0.186 0.000 1.008 340 K CA 1.261 57.596 56.287 0.081 0.000 0.928 340 K CB 0.879 33.413 32.500 0.057 0.000 0.983 340 K HN 1.471 nan 8.250 nan 0.000 0.484 341 G N 1.012 109.936 108.800 0.206 0.000 2.249 341 G HA2 0.123 4.083 3.960 -0.000 0.000 0.252 341 G HA3 0.123 4.083 3.960 -0.000 0.000 0.252 341 G C -1.772 173.294 174.900 0.276 0.000 1.697 341 G CA -1.073 44.212 45.100 0.307 0.000 0.916 341 G HN 0.445 nan 8.290 nan 0.000 0.725 342 Q N 2.114 121.982 119.800 0.112 0.000 2.244 342 Q HA 0.461 4.801 4.340 -0.000 0.000 0.278 342 Q C -2.021 174.118 176.000 0.233 0.000 1.093 342 Q CA -0.790 55.083 55.803 0.117 0.000 0.916 342 Q CB 0.486 29.245 28.738 0.035 0.000 1.159 342 Q HN 0.376 nan 8.270 nan 0.000 0.384 343 P HA 0.082 nan 4.420 nan 0.000 0.267 343 P C -1.075 176.411 177.300 0.310 0.000 1.200 343 P CA 0.254 63.572 63.100 0.363 0.000 0.772 343 P CB 0.646 32.499 31.700 0.255 0.000 0.855 344 R N 1.489 122.211 120.500 0.371 0.000 2.686 344 R HA 0.307 4.646 4.340 -0.000 0.000 0.286 344 R C -0.289 176.136 176.300 0.208 0.000 0.969 344 R CA -0.920 55.325 56.100 0.241 0.000 0.898 344 R CB 1.910 32.324 30.300 0.190 0.000 1.183 344 R HN 0.497 nan 8.270 nan 0.000 0.456 345 E N 4.597 124.883 120.200 0.144 0.000 2.328 345 E HA 0.073 4.423 4.350 -0.000 0.000 0.265 345 E C -1.908 174.717 176.600 0.042 0.000 1.057 345 E CA -1.683 54.773 56.400 0.092 0.000 0.916 345 E CB 0.585 30.335 29.700 0.082 0.000 0.993 345 E HN 0.153 nan 8.360 nan 0.000 0.446 346 P HA -0.057 nan 4.420 nan 0.000 0.264 346 P C -0.996 176.261 177.300 -0.071 0.000 1.193 346 P CA 0.259 63.335 63.100 -0.039 0.000 0.763 346 P CB 0.576 32.120 31.700 -0.260 0.000 0.810 347 Q N 1.880 121.646 119.800 -0.057 0.000 2.290 347 Q HA 0.426 4.766 4.340 -0.000 0.000 0.259 347 Q C -0.452 175.307 176.000 -0.402 0.000 0.941 347 Q CA -0.711 54.959 55.803 -0.221 0.000 0.912 347 Q CB 1.776 30.460 28.738 -0.090 0.000 1.244 347 Q HN 0.195 nan 8.270 nan 0.000 0.441 348 V N 4.151 123.689 119.914 -0.627 0.000 2.448 348 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 348 V C -1.156 174.509 176.094 -0.714 0.000 1.025 348 V CA -0.695 61.285 62.300 -0.534 0.000 0.859 348 V CB 0.909 32.519 31.823 -0.356 0.000 0.988 348 V HN 0.592 nan 8.190 nan 0.000 0.431 349 Y N 1.568 121.836 120.300 -0.053 0.000 2.433 349 Y HA 0.598 5.148 4.550 -0.000 0.000 0.337 349 Y C 0.389 176.298 175.900 0.014 0.000 1.026 349 Y CA -0.943 57.149 58.100 -0.014 0.000 1.037 349 Y CB 2.337 40.795 38.460 -0.003 0.000 1.245 349 Y HN 0.673 nan 8.280 nan 0.000 0.443 350 T N 1.705 116.374 114.554 0.193 0.000 2.824 350 T HA 0.851 5.201 4.350 -0.000 0.000 0.280 350 T C -0.891 173.936 174.700 0.210 0.000 0.995 350 T CA -0.763 61.456 62.100 0.198 0.000 1.009 350 T CB 0.840 69.814 68.868 0.177 0.000 0.955 350 T HN 0.505 nan 8.240 nan 0.000 0.452 351 L N 4.268 125.612 121.223 0.201 0.000 2.356 351 L HA 0.536 4.876 4.340 -0.000 0.000 0.277 351 L C -2.238 174.676 176.870 0.073 0.000 0.996 351 L CA -2.472 52.451 54.840 0.140 0.000 0.822 351 L CB 2.254 44.393 42.059 0.134 0.000 1.256 351 L HN 0.470 nan 8.230 nan 0.000 0.413 352 P HA 0.295 nan 4.420 nan 0.000 0.275 352 P C -2.668 174.486 177.300 -0.244 0.000 1.266 352 P CA -1.558 61.458 63.100 -0.141 0.000 0.793 352 P CB -0.432 31.323 31.700 0.092 0.000 1.074 353 P HA 0.058 nan 4.420 nan 0.000 0.271 353 P C 0.196 177.395 177.300 -0.167 0.000 1.216 353 P CA 0.121 63.004 63.100 -0.362 0.000 0.776 353 P CB 0.130 31.500 31.700 -0.550 0.000 0.881 354 S N 2.057 117.691 115.700 -0.111 0.000 2.552 354 S HA -0.027 4.442 4.470 -0.000 0.000 0.289 354 S C 1.589 176.166 174.600 -0.038 0.000 1.304 354 S CA -0.262 57.905 58.200 -0.055 0.000 1.063 354 S CB 0.210 63.380 63.200 -0.050 0.000 0.848 354 S HN 0.475 nan 8.310 nan 0.000 0.499 355 R N 2.944 123.443 120.500 -0.002 0.000 2.159 355 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 355 R C 0.865 177.167 176.300 0.003 0.000 1.131 355 R CA 1.927 58.038 56.100 0.018 0.000 0.982 355 R CB -0.626 29.696 30.300 0.036 0.000 0.868 355 R HN 0.512 nan 8.270 nan 0.000 0.453 356 D N 1.022 121.416 120.400 -0.010 0.000 2.221 356 D HA -0.178 4.462 4.640 -0.000 0.000 0.204 356 D C 1.491 177.776 176.300 -0.025 0.000 0.982 356 D CA 1.315 55.306 54.000 -0.015 0.000 0.857 356 D CB -0.111 40.677 40.800 -0.019 0.000 0.934 356 D HN 0.554 nan 8.370 nan 0.000 0.475 357 E N -0.379 119.796 120.200 -0.042 0.000 2.427 357 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 357 E C 1.056 177.631 176.600 -0.041 0.000 1.028 357 E CA -0.005 56.361 56.400 -0.057 0.000 0.864 357 E CB 0.085 29.726 29.700 -0.099 0.000 0.813 357 E HN 0.239 nan 8.360 nan 0.000 0.514 358 L N 0.783 121.996 121.223 -0.016 0.000 2.682 358 L HA 0.050 4.390 4.340 -0.000 0.000 0.240 358 L C 1.547 178.428 176.870 0.018 0.000 1.178 358 L CA 0.460 55.309 54.840 0.015 0.000 0.970 358 L CB -0.014 42.082 42.059 0.061 0.000 1.179 358 L HN 0.180 nan 8.230 nan 0.000 0.435 359 T N -5.432 109.123 114.554 0.002 0.000 2.971 359 T HA 0.166 4.516 4.350 -0.000 0.000 0.252 359 T C 0.967 175.666 174.700 -0.002 0.000 1.022 359 T CA -0.380 61.722 62.100 0.003 0.000 0.980 359 T CB 0.401 69.268 68.868 -0.001 0.000 1.044 359 T HN -0.050 nan 8.240 nan 0.000 0.501 360 K N 2.633 123.025 120.400 -0.012 0.000 2.098 360 K HA 0.322 4.642 4.320 -0.000 0.000 0.244 360 K C 0.481 177.074 176.600 -0.012 0.000 1.014 360 K CA -0.188 56.088 56.287 -0.018 0.000 0.917 360 K CB 0.623 33.103 32.500 -0.034 0.000 1.072 360 K HN 0.327 nan 8.250 nan 0.000 0.477 361 N N -0.604 118.088 118.700 -0.013 0.000 2.254 361 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 361 N C -0.285 175.220 175.510 -0.009 0.000 1.107 361 N CA 0.197 53.246 53.050 -0.003 0.000 0.869 361 N CB 0.504 38.992 38.487 0.002 0.000 0.983 361 N HN 0.350 nan 8.380 nan 0.000 0.487 362 Q N 0.510 120.292 119.800 -0.031 0.000 2.365 362 Q HA 0.569 4.909 4.340 -0.000 0.000 0.269 362 Q C -0.942 175.003 176.000 -0.091 0.000 1.061 362 Q CA -1.147 54.623 55.803 -0.055 0.000 0.816 362 Q CB 3.163 31.864 28.738 -0.062 0.000 1.325 362 Q HN 0.135 nan 8.270 nan 0.000 0.446 363 V N -1.690 118.140 119.914 -0.140 0.000 3.074 363 V HA 0.737 4.856 4.120 -0.000 0.000 0.314 363 V C -0.538 175.377 176.094 -0.299 0.000 1.117 363 V CA -0.765 61.405 62.300 -0.216 0.000 1.014 363 V CB 2.200 33.861 31.823 -0.271 0.000 1.057 363 V HN 0.659 nan 8.190 nan 0.000 0.438 364 S N 3.089 118.598 115.700 -0.319 0.000 2.449 364 S HA 0.733 5.203 4.470 -0.000 0.000 0.310 364 S C -0.509 173.856 174.600 -0.392 0.000 1.096 364 S CA -0.555 57.458 58.200 -0.312 0.000 1.095 364 S CB 0.815 63.890 63.200 -0.208 0.000 1.007 364 S HN 0.664 nan 8.310 nan 0.000 0.474 365 L N 2.944 123.889 121.223 -0.463 0.000 2.317 365 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 365 L C 0.004 176.759 176.870 -0.190 0.000 1.024 365 L CA -0.529 54.056 54.840 -0.426 0.000 0.810 365 L CB 1.626 43.304 42.059 -0.635 0.000 1.240 365 L HN 0.470 nan 8.230 nan 0.000 0.427 366 T N 1.307 115.925 114.554 0.108 0.000 2.807 366 T HA 0.242 4.592 4.350 -0.000 0.000 0.279 366 T C -0.806 174.192 174.700 0.497 0.000 0.993 366 T CA -0.306 61.984 62.100 0.317 0.000 0.970 366 T CB 1.607 70.620 68.868 0.240 0.000 0.950 366 T HN 0.624 nan 8.240 nan 0.000 0.441 367 c N 5.775 124.710 118.600 0.558 0.000 2.264 367 c HA 0.664 5.234 4.570 -0.000 0.000 0.322 367 c C -0.206 173.994 174.090 0.184 0.000 1.210 367 c CA -0.969 55.514 56.329 0.257 0.000 1.539 367 c CB -1.389 41.089 42.510 -0.052 0.000 2.167 367 c HN 0.827 nan 8.230 nan 0.000 0.463 368 L N 7.962 129.249 121.223 0.107 0.000 2.281 368 L HA 0.636 4.976 4.340 -0.000 0.000 0.285 368 L C -0.486 176.357 176.870 -0.045 0.000 1.074 368 L CA 0.541 55.299 54.840 -0.137 0.000 0.817 368 L CB 0.995 42.982 42.059 -0.120 0.000 1.168 368 L HN 0.501 nan 8.230 nan 0.000 0.434 369 V N 6.276 126.168 119.914 -0.036 0.000 2.487 369 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 369 V C -0.329 175.913 176.094 0.247 0.000 1.028 369 V CA -0.659 61.658 62.300 0.029 0.000 0.860 369 V CB 1.610 33.397 31.823 -0.060 0.000 0.991 369 V HN 0.904 nan 8.190 nan 0.000 0.427 370 K N 2.178 122.730 120.400 0.253 0.000 2.533 370 K HA 0.793 5.112 4.320 -0.000 0.000 0.272 370 K C 0.415 177.164 176.600 0.248 0.000 0.985 370 K CA -0.381 56.090 56.287 0.306 0.000 0.876 370 K CB 1.922 34.531 32.500 0.181 0.000 1.452 370 K HN 1.085 nan 8.250 nan 0.000 0.439 371 G N 0.503 109.386 108.800 0.139 0.000 2.143 371 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 371 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 371 G C -0.363 174.608 174.900 0.120 0.000 0.991 371 G CA 0.673 45.824 45.100 0.085 0.000 0.689 371 G HN 0.710 nan 8.290 nan 0.000 0.522 372 F N -1.048 118.946 119.950 0.073 0.000 2.432 372 F HA 0.865 5.392 4.527 -0.000 0.000 0.329 372 F C -0.357 175.601 175.800 0.264 0.000 1.076 372 F CA -2.372 55.621 58.000 -0.012 0.000 1.018 372 F CB 1.361 40.165 39.000 -0.326 0.000 1.201 372 F HN 0.187 nan 8.300 nan 0.000 0.489 373 Y N 3.817 124.320 120.300 0.338 0.000 2.436 373 Y HA 0.449 4.999 4.550 -0.000 0.000 0.327 373 Y C -2.889 173.300 175.900 0.482 0.000 1.138 373 Y CA -2.226 56.114 58.100 0.401 0.000 1.042 373 Y CB 2.241 40.845 38.460 0.239 0.000 1.302 373 Y HN 0.540 nan 8.280 nan 0.000 0.439 374 P HA 0.120 nan 4.420 nan 0.000 0.286 374 P C 0.268 177.550 177.300 -0.031 0.000 1.293 374 P CA 0.192 62.949 63.100 -0.572 0.000 0.770 374 P CB 0.939 32.375 31.700 -0.441 0.000 1.206 375 S N -2.397 113.064 115.700 -0.399 0.000 2.481 375 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 375 S C 0.287 174.891 174.600 0.005 0.000 0.996 375 S CA 0.274 58.256 58.200 -0.363 0.000 0.942 375 S CB -1.186 61.436 63.200 -0.964 0.000 0.768 375 S HN 0.342 nan 8.310 nan 0.000 0.520 376 D N 1.895 122.275 120.400 -0.033 0.000 2.479 376 D HA 0.428 5.068 4.640 -0.000 0.000 0.257 376 D C -0.301 176.000 176.300 0.000 0.000 1.230 376 D CA 0.645 54.629 54.000 -0.028 0.000 0.912 376 D CB 0.123 40.892 40.800 -0.050 0.000 1.130 376 D HN 0.455 nan 8.370 nan 0.000 0.515 377 I N -0.011 120.535 120.570 -0.039 0.000 3.149 377 I HA 0.615 4.785 4.170 -0.000 0.000 0.310 377 I C -1.752 174.310 176.117 -0.092 0.000 1.343 377 I CA -0.929 60.318 61.300 -0.089 0.000 0.955 377 I CB 1.783 39.605 38.000 -0.296 0.000 1.309 377 I HN 0.344 nan 8.210 nan 0.000 0.478 378 A N 3.905 126.663 122.820 -0.104 0.000 2.408 378 A HA 0.767 5.086 4.320 -0.000 0.000 0.295 378 A C -1.854 175.667 177.584 -0.105 0.000 1.040 378 A CA -0.422 51.575 52.037 -0.067 0.000 0.707 378 A CB 1.556 20.541 19.000 -0.026 0.000 1.235 378 A HN 0.364 nan 8.150 nan 0.000 0.418 379 V N 1.736 121.592 119.914 -0.096 0.000 2.680 379 V HA 0.755 4.875 4.120 -0.000 0.000 0.309 379 V C -0.080 175.884 176.094 -0.215 0.000 1.052 379 V CA -0.464 61.724 62.300 -0.187 0.000 0.908 379 V CB 1.770 33.485 31.823 -0.181 0.000 1.001 379 V HN 1.031 nan 8.190 nan 0.000 0.431 380 E N 1.216 121.199 120.200 -0.363 0.000 2.445 380 E HA 0.534 4.884 4.350 -0.000 0.000 0.279 380 E C -2.042 174.288 176.600 -0.449 0.000 1.018 380 E CA -0.690 55.475 56.400 -0.391 0.000 0.816 380 E CB 2.627 32.288 29.700 -0.064 0.000 1.356 380 E HN 0.579 nan 8.360 nan 0.000 0.462 381 W N 1.101 122.210 121.300 -0.318 0.000 2.962 381 W HA 0.414 5.073 4.660 -0.000 0.000 0.341 381 W C -0.592 175.967 176.519 0.066 0.000 1.155 381 W CA -0.319 56.968 57.345 -0.097 0.000 1.165 381 W CB 1.597 31.012 29.460 -0.075 0.000 1.435 381 W HN 0.313 nan 8.180 nan 0.000 0.546 382 E N 0.309 120.735 120.200 0.377 0.000 2.392 382 E HA 0.624 4.974 4.350 -0.000 0.000 0.279 382 E C -1.719 175.034 176.600 0.256 0.000 0.964 382 E CA -0.955 55.600 56.400 0.259 0.000 0.777 382 E CB 1.913 31.704 29.700 0.152 0.000 1.249 382 E HN 0.126 nan 8.360 nan 0.000 0.449 383 S N 1.057 116.835 115.700 0.129 0.000 2.619 383 S HA 0.386 4.856 4.470 -0.000 0.000 0.280 383 S C -0.338 174.221 174.600 -0.069 0.000 1.150 383 S CA -0.243 57.915 58.200 -0.071 0.000 0.978 383 S CB 0.248 63.259 63.200 -0.315 0.000 1.041 383 S HN 0.783 nan 8.310 nan 0.000 0.485 384 N N 3.112 121.760 118.700 -0.087 0.000 2.725 384 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 384 N C 0.832 176.330 175.510 -0.019 0.000 1.031 384 N CA 1.928 54.941 53.050 -0.060 0.000 0.720 384 N CB -1.193 37.243 38.487 -0.085 0.000 0.930 384 N HN 1.475 nan 8.380 nan 0.000 0.543 385 G N -1.891 106.910 108.800 0.002 0.000 2.257 385 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 385 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 385 G C -0.135 174.781 174.900 0.026 0.000 0.984 385 G CA 0.961 46.069 45.100 0.013 0.000 0.626 385 G HN 0.589 nan 8.290 nan 0.000 0.540 386 Q N 0.779 120.600 119.800 0.034 0.000 2.235 386 Q HA 0.501 4.841 4.340 -0.000 0.000 0.256 386 Q C -2.325 173.731 176.000 0.093 0.000 0.951 386 Q CA -2.210 53.625 55.803 0.053 0.000 0.890 386 Q CB 1.872 30.638 28.738 0.047 0.000 1.279 386 Q HN 0.292 nan 8.270 nan 0.000 0.444 387 P HA 0.076 nan 4.420 nan 0.000 0.271 387 P C -0.560 176.860 177.300 0.199 0.000 1.216 387 P CA -0.113 63.086 63.100 0.166 0.000 0.776 387 P CB 0.878 32.671 31.700 0.154 0.000 0.881 388 E N 2.764 123.134 120.200 0.285 0.000 2.113 388 E HA 0.183 4.533 4.350 -0.000 0.000 0.273 388 E C 0.230 177.056 176.600 0.377 0.000 0.924 388 E CA -0.402 56.181 56.400 0.306 0.000 0.764 388 E CB 0.632 30.557 29.700 0.374 0.000 1.104 388 E HN 0.325 nan 8.360 nan 0.000 0.406 389 N N 1.867 120.703 118.700 0.226 0.000 2.235 389 N HA -0.026 4.714 4.740 -0.000 0.000 0.209 389 N C 0.054 175.510 175.510 -0.091 0.000 1.122 389 N CA 0.070 53.194 53.050 0.124 0.000 0.845 389 N CB 0.287 38.792 38.487 0.029 0.000 1.004 389 N HN 0.395 nan 8.380 nan 0.000 0.499 390 N N 1.115 119.823 118.700 0.014 0.000 3.324 390 N HA 0.016 4.755 4.740 -0.000 0.000 0.302 390 N C -1.205 174.272 175.510 -0.054 0.000 1.360 390 N CA -0.216 52.793 53.050 -0.069 0.000 1.190 390 N CB 0.022 38.480 38.487 -0.049 0.000 1.462 390 N HN 0.126 nan 8.380 nan 0.000 0.532 391 Y N -0.867 119.394 120.300 -0.066 0.000 2.581 391 Y HA 0.638 5.188 4.550 -0.000 0.000 0.345 391 Y C -1.347 174.558 175.900 0.008 0.000 1.036 391 Y CA -1.166 56.885 58.100 -0.082 0.000 1.042 391 Y CB 1.079 39.496 38.460 -0.071 0.000 1.289 391 Y HN -0.206 nan 8.280 nan 0.000 0.471 392 K N 1.243 121.781 120.400 0.231 0.000 2.477 392 K HA 0.657 4.976 4.320 -0.000 0.000 0.255 392 K C -1.547 175.216 176.600 0.272 0.000 0.952 392 K CA -0.936 55.457 56.287 0.176 0.000 0.826 392 K CB 2.406 34.944 32.500 0.065 0.000 1.331 392 K HN 0.891 nan 8.250 nan 0.000 0.437 393 T N 1.198 115.894 114.554 0.236 0.000 2.937 393 T HA 0.227 4.577 4.350 -0.000 0.000 0.297 393 T C -0.215 174.584 174.700 0.165 0.000 0.991 393 T CA -0.693 61.551 62.100 0.239 0.000 0.990 393 T CB 1.385 70.405 68.868 0.253 0.000 0.991 393 T HN 0.693 nan 8.240 nan 0.000 0.440 394 T N 2.383 117.042 114.554 0.174 0.000 2.900 394 T HA 0.390 4.740 4.350 -0.000 0.000 0.307 394 T C -2.394 172.361 174.700 0.091 0.000 1.065 394 T CA -1.274 60.903 62.100 0.127 0.000 1.105 394 T CB -0.162 68.801 68.868 0.159 0.000 0.979 394 T HN 0.186 nan 8.240 nan 0.000 0.544 395 P HA 0.301 nan 4.420 nan 0.000 0.271 395 P C -2.556 174.743 177.300 -0.001 0.000 1.233 395 P CA -1.409 61.706 63.100 0.025 0.000 0.789 395 P CB -0.784 30.922 31.700 0.009 0.000 0.951 396 P HA 0.121 nan 4.420 nan 0.000 0.275 396 P C -0.966 176.310 177.300 -0.040 0.000 1.227 396 P CA 0.140 63.239 63.100 -0.002 0.000 0.781 396 P CB 0.425 32.080 31.700 -0.074 0.000 0.906 397 V N 4.059 123.825 119.914 -0.246 0.000 2.495 397 V HA 0.220 4.339 4.120 -0.000 0.000 0.298 397 V C 0.161 176.178 176.094 -0.129 0.000 1.031 397 V CA -0.917 61.219 62.300 -0.273 0.000 0.871 397 V CB 1.598 33.011 31.823 -0.683 0.000 0.988 397 V HN 0.408 nan 8.190 nan 0.000 0.432 398 L N 4.344 125.552 121.223 -0.024 0.000 2.455 398 L HA 0.294 4.633 4.340 -0.000 0.000 0.272 398 L C 0.204 177.016 176.870 -0.095 0.000 1.174 398 L CA 1.046 55.714 54.840 -0.287 0.000 0.869 398 L CB 0.293 42.219 42.059 -0.222 0.000 1.130 398 L HN 0.680 nan 8.230 nan 0.000 0.474 399 D N 0.830 121.159 120.400 -0.118 0.000 2.487 399 D HA 0.245 4.885 4.640 -0.000 0.000 0.262 399 D C 0.903 177.172 176.300 -0.051 0.000 1.130 399 D CA 0.435 54.449 54.000 0.024 0.000 1.038 399 D CB 1.982 42.813 40.800 0.052 0.000 1.142 399 D HN 0.636 nan 8.370 nan 0.000 0.575 400 S N -0.254 115.431 115.700 -0.025 0.000 2.428 400 S HA -0.172 4.298 4.470 -0.000 0.000 0.230 400 S C 0.976 175.541 174.600 -0.059 0.000 1.014 400 S CA 1.096 59.274 58.200 -0.036 0.000 0.957 400 S CB -0.153 63.034 63.200 -0.022 0.000 0.784 400 S HN 0.534 nan 8.310 nan 0.000 0.499 401 D N 0.398 120.755 120.400 -0.071 0.000 2.340 401 D HA 0.243 4.883 4.640 -0.000 0.000 0.220 401 D C 1.418 177.639 176.300 -0.130 0.000 1.039 401 D CA 0.605 54.554 54.000 -0.085 0.000 0.866 401 D CB -0.670 40.090 40.800 -0.067 0.000 0.913 401 D HN 0.601 nan 8.370 nan 0.000 0.523 402 G N 0.013 108.710 108.800 -0.172 0.000 2.176 402 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.253 402 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.253 402 G C 0.414 175.116 174.900 -0.329 0.000 0.979 402 G CA 0.546 45.500 45.100 -0.242 0.000 0.641 402 G HN 0.847 nan 8.290 nan 0.000 0.530 403 S N -0.719 114.809 115.700 -0.287 0.000 2.713 403 S HA 0.861 5.331 4.470 -0.000 0.000 0.277 403 S C -0.141 174.113 174.600 -0.575 0.000 1.168 403 S CA -0.616 57.430 58.200 -0.257 0.000 0.994 403 S CB 1.478 64.618 63.200 -0.100 0.000 1.054 403 S HN 0.514 nan 8.310 nan 0.000 0.555 404 F N 0.481 120.179 119.950 -0.420 0.000 2.538 404 F HA 0.716 5.243 4.527 -0.000 0.000 0.325 404 F C -0.157 175.259 175.800 -0.640 0.000 1.066 404 F CA -1.045 56.558 58.000 -0.661 0.000 0.946 404 F CB 1.845 40.225 39.000 -1.034 0.000 1.199 404 F HN 0.748 nan 8.300 nan 0.000 0.473 405 F N 1.630 121.493 119.950 -0.144 0.000 2.603 405 F HA 0.929 5.455 4.527 -0.000 0.000 0.317 405 F C -1.932 174.003 175.800 0.226 0.000 1.066 405 F CA -1.451 56.585 58.000 0.059 0.000 0.941 405 F CB 1.602 40.597 39.000 -0.008 0.000 1.291 405 F HN 0.362 nan 8.300 nan 0.000 0.472 406 L N 0.128 121.554 121.223 0.338 0.000 2.568 406 L HA 0.707 5.047 4.340 -0.000 0.000 0.257 406 L C -2.216 174.796 176.870 0.236 0.000 1.024 406 L CA -1.507 53.461 54.840 0.213 0.000 0.854 406 L CB 1.300 43.478 42.059 0.199 0.000 1.460 406 L HN 0.760 nan 8.230 nan 0.000 0.409 407 Y N -0.714 119.747 120.300 0.268 0.000 2.524 407 Y HA 0.796 5.346 4.550 -0.000 0.000 0.344 407 Y C 0.129 176.156 175.900 0.211 0.000 1.012 407 Y CA -0.435 57.814 58.100 0.248 0.000 1.068 407 Y CB 2.534 41.140 38.460 0.243 0.000 1.249 407 Y HN 0.786 nan 8.280 nan 0.000 0.468 408 S N 2.261 118.213 115.700 0.419 0.000 2.532 408 S HA 0.470 4.940 4.470 -0.000 0.000 0.299 408 S C -1.312 173.563 174.600 0.457 0.000 1.105 408 S CA -0.848 57.615 58.200 0.438 0.000 1.018 408 S CB 0.638 64.131 63.200 0.489 0.000 1.021 408 S HN 0.598 nan 8.310 nan 0.000 0.483 409 K N 4.207 124.767 120.400 0.268 0.000 2.358 409 K HA 0.531 4.851 4.320 -0.000 0.000 0.260 409 K C -1.477 175.009 176.600 -0.189 0.000 0.956 409 K CA -0.770 55.546 56.287 0.048 0.000 0.834 409 K CB 1.066 33.576 32.500 0.017 0.000 1.102 409 K HN 0.535 nan 8.250 nan 0.000 0.431 410 L N 4.037 124.871 121.223 -0.648 0.000 2.265 410 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 410 L C -0.873 175.675 176.870 -0.536 0.000 1.033 410 L CA 0.165 54.530 54.840 -0.791 0.000 0.814 410 L CB 1.616 42.724 42.059 -1.585 0.000 1.203 410 L HN 0.588 nan 8.230 nan 0.000 0.423 411 T N 5.375 119.734 114.554 -0.325 0.000 2.780 411 T HA 0.557 4.907 4.350 -0.000 0.000 0.294 411 T C -0.116 174.435 174.700 -0.248 0.000 0.949 411 T CA -0.246 61.699 62.100 -0.260 0.000 1.074 411 T CB 0.844 69.618 68.868 -0.157 0.000 0.910 411 T HN 0.558 nan 8.240 nan 0.000 0.501 412 V N -0.014 119.741 119.914 -0.266 0.000 3.126 412 V HA 0.660 4.779 4.120 -0.000 0.000 0.314 412 V C -0.649 175.395 176.094 -0.083 0.000 1.138 412 V CA -1.405 60.788 62.300 -0.179 0.000 1.034 412 V CB 1.824 33.461 31.823 -0.311 0.000 1.075 412 V HN 0.525 nan 8.190 nan 0.000 0.442 413 D N 1.297 121.698 120.400 0.002 0.000 2.414 413 D HA 0.165 4.805 4.640 -0.000 0.000 0.242 413 D C 0.853 177.199 176.300 0.078 0.000 1.129 413 D CA 0.241 54.263 54.000 0.036 0.000 0.885 413 D CB 1.523 42.359 40.800 0.060 0.000 1.198 413 D HN 0.809 nan 8.370 nan 0.000 0.437 414 K N 1.106 121.548 120.400 0.069 0.000 2.147 414 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 414 K C 1.743 178.443 176.600 0.166 0.000 1.049 414 K CA 1.300 57.659 56.287 0.121 0.000 0.936 414 K CB 0.116 32.663 32.500 0.078 0.000 0.722 414 K HN 0.437 nan 8.250 nan 0.000 0.446 415 S N 0.734 116.504 115.700 0.117 0.000 2.368 415 S HA -0.156 4.313 4.470 -0.000 0.000 0.225 415 S C 1.852 176.530 174.600 0.130 0.000 1.030 415 S CA 0.811 59.073 58.200 0.103 0.000 0.999 415 S CB -0.407 62.835 63.200 0.071 0.000 0.844 415 S HN 0.368 nan 8.310 nan 0.000 0.459 416 R N 0.088 120.694 120.500 0.177 0.000 2.091 416 R HA -0.054 4.285 4.340 -0.000 0.000 0.238 416 R C 2.249 178.753 176.300 0.339 0.000 1.136 416 R CA 1.498 57.749 56.100 0.252 0.000 0.959 416 R CB -0.554 29.957 30.300 0.353 0.000 0.856 416 R HN 0.690 nan 8.270 nan 0.000 0.437 417 W N 2.146 123.541 121.300 0.159 0.000 2.381 417 W HA -0.167 4.492 4.660 -0.000 0.000 0.301 417 W C 1.604 178.199 176.519 0.126 0.000 1.205 417 W CA 1.196 58.635 57.345 0.157 0.000 1.285 417 W CB -0.014 29.460 29.460 0.024 0.000 1.133 417 W HN 0.164 nan 8.180 nan 0.000 0.521 418 Q N 0.264 120.105 119.800 0.067 0.000 2.230 418 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 418 Q C 2.416 178.351 176.000 -0.107 0.000 0.963 418 Q CA 1.516 57.288 55.803 -0.052 0.000 0.866 418 Q CB -0.216 28.570 28.738 0.080 0.000 0.931 418 Q HN 0.388 nan 8.270 nan 0.000 0.452 419 Q N -1.267 118.497 119.800 -0.059 0.000 2.167 419 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 419 Q C 0.636 176.571 176.000 -0.109 0.000 0.970 419 Q CA 1.282 57.052 55.803 -0.054 0.000 0.855 419 Q CB 0.241 28.973 28.738 -0.009 0.000 0.911 419 Q HN 0.469 nan 8.270 nan 0.000 0.438 420 G N 0.240 108.932 108.800 -0.179 0.000 2.198 420 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.156 420 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.156 420 G C -0.657 174.137 174.900 -0.178 0.000 1.012 420 G CA -0.190 44.776 45.100 -0.224 0.000 0.692 420 G HN 0.253 nan 8.290 nan 0.000 0.492 421 N N 0.240 118.868 118.700 -0.120 0.000 2.345 421 N HA 0.312 5.052 4.740 -0.000 0.000 0.243 421 N C 0.370 175.772 175.510 -0.179 0.000 1.246 421 N CA 0.352 53.305 53.050 -0.162 0.000 0.863 421 N CB 1.182 39.554 38.487 -0.191 0.000 1.096 421 N HN 0.189 nan 8.380 nan 0.000 0.446 422 V N 3.099 122.850 119.914 -0.271 0.000 2.370 422 V HA 0.399 4.519 4.120 -0.000 0.000 0.279 422 V C -0.152 175.798 176.094 -0.240 0.000 1.029 422 V CA -0.418 61.815 62.300 -0.112 0.000 0.870 422 V CB -0.209 31.588 31.823 -0.042 0.000 0.984 422 V HN 0.390 nan 8.190 nan 0.000 0.451 423 F N 1.789 121.873 119.950 0.225 0.000 2.523 423 F HA 0.705 5.232 4.527 -0.000 0.000 0.329 423 F C 0.637 176.606 175.800 0.282 0.000 1.061 423 F CA -0.383 57.793 58.000 0.295 0.000 0.967 423 F CB 2.215 41.450 39.000 0.391 0.000 1.218 423 F HN 0.352 nan 8.300 nan 0.000 0.480 424 S N 0.631 116.603 115.700 0.454 0.000 2.571 424 S HA 0.371 4.841 4.470 -0.000 0.000 0.284 424 S C -1.453 173.136 174.600 -0.018 0.000 1.128 424 S CA -0.651 57.666 58.200 0.196 0.000 0.970 424 S CB 1.668 64.927 63.200 0.098 0.000 1.039 424 S HN 0.772 nan 8.310 nan 0.000 0.485 425 c N 3.131 121.485 118.600 -0.409 0.000 2.330 425 c HA 0.794 5.364 4.570 -0.000 0.000 0.344 425 c C 0.427 174.193 174.090 -0.541 0.000 1.273 425 c CA -0.037 55.718 56.329 -0.957 0.000 1.879 425 c CB 0.018 41.886 42.510 -1.069 0.000 2.376 425 c HN 0.786 nan 8.230 nan 0.000 0.534 426 S N 3.337 118.722 115.700 -0.525 0.000 2.502 426 S HA 0.796 5.266 4.470 -0.000 0.000 0.304 426 S C -1.084 173.281 174.600 -0.392 0.000 1.097 426 S CA -0.435 57.538 58.200 -0.379 0.000 1.045 426 S CB 1.358 64.482 63.200 -0.127 0.000 1.019 426 S HN 0.705 nan 8.310 nan 0.000 0.481 427 V N 5.341 124.973 119.914 -0.470 0.000 2.577 427 V HA 0.499 4.619 4.120 -0.000 0.000 0.303 427 V C -0.659 175.284 176.094 -0.251 0.000 1.042 427 V CA -0.569 61.528 62.300 -0.339 0.000 0.872 427 V CB 1.795 33.407 31.823 -0.352 0.000 0.998 427 V HN 0.871 nan 8.190 nan 0.000 0.423 428 M N 4.535 124.074 119.600 -0.101 0.000 2.205 428 M HA 0.601 5.081 4.480 -0.000 0.000 0.344 428 M C -0.874 175.418 176.300 -0.014 0.000 1.085 428 M CA -0.193 55.110 55.300 0.004 0.000 1.001 428 M CB 1.237 33.868 32.600 0.052 0.000 1.626 428 M HN 0.845 nan 8.290 nan 0.000 0.442 429 H N 0.106 119.126 119.070 -0.083 0.000 3.038 429 H HA 0.151 4.707 4.556 -0.000 0.000 0.362 429 H C 0.146 175.413 175.328 -0.101 0.000 1.167 429 H CA -0.413 55.567 56.048 -0.113 0.000 1.197 429 H CB 1.559 31.230 29.762 -0.151 0.000 1.840 429 H HN 0.811 nan 8.280 nan 0.000 0.540 430 E N 2.940 122.717 120.200 -0.706 0.000 2.208 430 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 430 E C 0.634 177.242 176.600 0.014 0.000 1.014 430 E CA 1.579 57.685 56.400 -0.489 0.000 0.819 430 E CB -0.020 29.410 29.700 -0.451 0.000 0.735 430 E HN 0.560 nan 8.360 nan 0.000 0.469 431 A N 0.170 123.144 122.820 0.257 0.000 2.545 431 A HA 0.300 4.619 4.320 -0.000 0.000 0.277 431 A C 0.110 177.874 177.584 0.299 0.000 1.301 431 A CA -0.342 51.899 52.037 0.341 0.000 0.935 431 A CB 0.267 19.515 19.000 0.414 0.000 1.093 431 A HN 0.069 nan 8.150 nan 0.000 0.519 432 L N -0.013 121.387 121.223 0.295 0.000 2.344 432 L HA 0.294 4.633 4.340 -0.000 0.000 0.272 432 L C 0.738 177.739 176.870 0.218 0.000 1.035 432 L CA -0.937 54.030 54.840 0.211 0.000 0.807 432 L CB 1.109 43.257 42.059 0.148 0.000 1.237 432 L HN 0.496 nan 8.230 nan 0.000 0.442 433 H N 4.029 123.142 119.070 0.072 0.000 3.107 433 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 433 H C 0.171 175.508 175.328 0.014 0.000 0.981 433 H CA 0.886 56.951 56.048 0.028 0.000 1.443 433 H CB 0.171 29.943 29.762 0.018 0.000 1.479 433 H HN 0.764 nan 8.280 nan 0.000 0.564 434 N N 3.543 122.052 118.700 -0.318 0.000 2.800 434 N HA -0.238 4.502 4.740 -0.000 0.000 0.250 434 N C -0.515 174.902 175.510 -0.156 0.000 1.078 434 N CA 0.798 53.603 53.050 -0.409 0.000 0.804 434 N CB -1.389 36.772 38.487 -0.543 0.000 1.135 434 N HN 0.927 nan 8.380 nan 0.000 0.565 435 H N -3.138 115.928 119.070 -0.008 0.000 2.861 435 H HA -0.249 4.306 4.556 -0.000 0.000 0.289 435 H C -0.608 174.775 175.328 0.092 0.000 1.176 435 H CA 1.361 57.429 56.048 0.035 0.000 1.146 435 H CB -1.233 28.536 29.762 0.012 0.000 1.330 435 H HN 0.592 nan 8.280 nan 0.000 0.379 436 Y N -0.630 119.685 120.300 0.025 0.000 2.558 436 Y HA 0.503 5.053 4.550 -0.000 0.000 0.333 436 Y C -0.961 174.914 175.900 -0.041 0.000 1.125 436 Y CA -0.085 58.001 58.100 -0.023 0.000 1.039 436 Y CB 2.240 40.669 38.460 -0.052 0.000 1.331 436 Y HN 0.115 nan 8.280 nan 0.000 0.456 437 T N 4.278 118.310 114.554 -0.870 0.000 2.792 437 T HA 0.577 4.927 4.350 -0.000 0.000 0.303 437 T C -2.092 172.112 174.700 -0.825 0.000 1.310 437 T CA -0.515 61.203 62.100 -0.636 0.000 1.007 437 T CB 1.701 70.391 68.868 -0.296 0.000 1.335 437 T HN 0.881 nan 8.240 nan 0.000 0.504 438 Q N 1.554 121.092 119.800 -0.436 0.000 2.418 438 Q HA 0.717 5.057 4.340 -0.000 0.000 0.282 438 Q C -1.852 174.039 176.000 -0.182 0.000 1.044 438 Q CA -1.192 54.418 55.803 -0.322 0.000 0.813 438 Q CB 2.050 30.676 28.738 -0.187 0.000 1.428 438 Q HN 0.307 nan 8.270 nan 0.000 0.402 439 K N 1.239 121.538 120.400 -0.169 0.000 2.427 439 K HA 0.506 4.826 4.320 -0.000 0.000 0.252 439 K C -1.091 175.495 176.600 -0.023 0.000 0.931 439 K CA -0.746 55.488 56.287 -0.089 0.000 0.793 439 K CB 2.479 34.918 32.500 -0.102 0.000 1.211 439 K HN 0.768 nan 8.250 nan 0.000 0.426 440 S N 1.517 117.242 115.700 0.042 0.000 2.610 440 S HA 0.509 4.979 4.470 -0.000 0.000 0.273 440 S C -0.593 174.124 174.600 0.195 0.000 1.274 440 S CA -0.655 57.617 58.200 0.119 0.000 1.023 440 S CB 0.674 63.933 63.200 0.099 0.000 0.962 440 S HN 0.390 nan 8.310 nan 0.000 0.523 441 L N 2.628 124.038 121.223 0.312 0.000 2.476 441 L HA 0.608 4.947 4.340 -0.000 0.000 0.269 441 L C -0.679 176.492 176.870 0.501 0.000 0.965 441 L CA 0.114 55.209 54.840 0.426 0.000 0.845 441 L CB 1.414 43.790 42.059 0.527 0.000 1.259 441 L HN 0.849 nan 8.230 nan 0.000 0.403 442 S N 3.336 119.241 115.700 0.342 0.000 2.651 442 S HA 0.745 5.215 4.470 -0.000 0.000 0.279 442 S C -0.626 173.868 174.600 -0.176 0.000 1.148 442 S CA -0.894 57.324 58.200 0.031 0.000 0.837 442 S CB 1.546 64.724 63.200 -0.036 0.000 1.138 442 S HN 0.608 nan 8.310 nan 0.000 0.478 443 L N 0.000 120.764 121.223 -0.765 0.000 2.949 443 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 443 L CA 0.000 54.549 54.840 -0.484 0.000 0.813 443 L CB 0.000 41.622 42.059 -0.728 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502