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 2gj7_1_B DATA FIRST_RESID 237 DATA SEQUENCE GPSVFLFPPK PKDTLMISRT PEVTcVVVDV SHEDPEVKFN WYVDGVEVHN DATA SEQUENCE AKTKPREEQY NSTYRVVSVL TVLHQDWLNG KEYKcKVSNK ALPAPIEKTI DATA SEQUENCE SKAKGQPREP QVYTLPPSRE EMTKNQVSLT 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 0.000 174.893 174.900 -0.012 0.000 0.946 237 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 238 P HA 0.492 nan 4.420 nan 0.000 0.270 238 P C -0.302 176.963 177.300 -0.059 0.000 1.223 238 P CA -0.074 63.013 63.100 -0.023 0.000 0.785 238 P CB 1.074 32.753 31.700 -0.036 0.000 0.923 239 S N -0.065 115.595 115.700 -0.067 0.000 2.568 239 S HA 0.622 5.092 4.470 0.000 0.000 0.293 239 S C -0.775 173.646 174.600 -0.298 0.000 1.089 239 S CA -0.618 57.465 58.200 -0.194 0.000 0.945 239 S CB 1.464 64.573 63.200 -0.152 0.000 1.077 239 S HN 0.132 nan 8.310 nan 0.000 0.485 240 V N 2.428 122.017 119.914 -0.541 0.000 2.680 240 V HA 0.653 4.773 4.120 0.000 0.000 0.309 240 V C -1.578 174.022 176.094 -0.825 0.000 1.052 240 V CA -0.612 61.413 62.300 -0.459 0.000 0.908 240 V CB 1.328 32.997 31.823 -0.257 0.000 1.001 240 V HN 0.807 nan 8.190 nan 0.000 0.431 241 F N 4.136 124.069 119.950 -0.028 0.000 2.562 241 F HA 0.608 5.135 4.527 0.000 0.000 0.319 241 F C -0.585 175.022 175.800 -0.321 0.000 1.154 241 F CA -0.656 57.218 58.000 -0.209 0.000 0.931 241 F CB 1.849 40.751 39.000 -0.163 0.000 1.198 241 F HN 0.261 nan 8.300 nan 0.000 0.444 242 L N 4.893 125.956 121.223 -0.266 0.000 2.280 242 L HA 0.616 4.957 4.340 0.000 0.000 0.287 242 L C -1.396 175.288 176.870 -0.311 0.000 1.023 242 L CA -0.651 54.096 54.840 -0.154 0.000 0.819 242 L CB 0.095 42.135 42.059 -0.032 0.000 1.212 242 L HN 0.347 nan 8.230 nan 0.000 0.420 243 F N 6.554 126.584 119.950 0.134 0.000 2.443 243 F HA 0.639 5.166 4.527 0.000 0.000 0.335 243 F C -1.814 173.992 175.800 0.011 0.000 1.104 243 F CA -1.884 56.160 58.000 0.073 0.000 1.013 243 F CB 1.047 40.069 39.000 0.036 0.000 1.136 243 F HN 0.430 nan 8.300 nan 0.000 0.470 244 P HA 0.222 nan 4.420 nan 0.000 0.276 244 P C -2.705 174.417 177.300 -0.296 0.000 1.261 244 P CA -1.497 61.538 63.100 -0.108 0.000 0.800 244 P CB 0.526 32.267 31.700 0.070 0.000 1.066 245 P HA 0.158 nan 4.420 nan 0.000 0.274 245 P C -0.265 176.793 177.300 -0.402 0.000 1.246 245 P CA -0.208 62.559 63.100 -0.556 0.000 0.795 245 P CB 0.484 31.704 31.700 -0.799 0.000 1.006 246 K N 1.690 121.921 120.400 -0.282 0.000 2.326 246 K HA 0.110 4.431 4.320 0.000 0.000 0.275 246 K C -1.696 174.792 176.600 -0.187 0.000 1.018 246 K CA -1.461 54.715 56.287 -0.185 0.000 0.962 246 K CB -0.417 32.000 32.500 -0.138 0.000 0.953 246 K HN 0.245 nan 8.250 nan 0.000 0.475 247 P HA -0.156 nan 4.420 nan 0.000 0.215 247 P C 0.832 178.081 177.300 -0.084 0.000 1.157 247 P CA 1.551 64.593 63.100 -0.097 0.000 0.874 247 P CB 0.263 31.924 31.700 -0.065 0.000 0.790 248 K N -0.843 119.521 120.400 -0.061 0.000 2.209 248 K HA -0.142 4.178 4.320 0.000 0.000 0.204 248 K C 1.384 177.970 176.600 -0.024 0.000 1.048 248 K CA 1.368 57.639 56.287 -0.028 0.000 0.940 248 K CB -0.461 32.030 32.500 -0.014 0.000 0.729 248 K HN 0.164 nan 8.250 nan 0.000 0.451 249 D N -0.448 119.906 120.400 -0.077 0.000 2.234 249 D HA -0.092 4.548 4.640 0.000 0.000 0.205 249 D C 1.913 178.150 176.300 -0.105 0.000 0.962 249 D CA 1.359 55.305 54.000 -0.090 0.000 0.855 249 D CB -0.071 40.622 40.800 -0.180 0.000 0.951 249 D HN 0.335 nan 8.370 nan 0.000 0.500 250 T N -1.843 112.635 114.554 -0.127 0.000 3.035 250 T HA 0.078 4.428 4.350 0.000 0.000 0.259 250 T C 2.055 176.864 174.700 0.181 0.000 1.078 250 T CA 0.223 62.281 62.100 -0.071 0.000 1.132 250 T CB -0.258 68.530 68.868 -0.133 0.000 0.900 250 T HN 0.088 nan 8.240 nan 0.000 0.480 251 L N -0.436 120.837 121.223 0.082 0.000 2.375 251 L HA 0.417 4.757 4.340 0.000 0.000 0.215 251 L C 1.042 178.066 176.870 0.258 0.000 1.108 251 L CA 0.310 55.209 54.840 0.099 0.000 0.830 251 L CB -0.230 41.802 42.059 -0.044 0.000 0.959 251 L HN 0.229 nan 8.230 nan 0.000 0.457 252 M N -0.098 119.602 119.600 0.166 0.000 2.149 252 M HA 0.151 4.631 4.480 0.000 0.000 0.342 252 M C 0.624 176.929 176.300 0.007 0.000 1.068 252 M CA -0.343 55.001 55.300 0.072 0.000 0.991 252 M CB 2.630 35.252 32.600 0.037 0.000 1.596 252 M HN -0.092 nan 8.290 nan 0.000 0.439 253 I N 2.284 122.753 120.570 -0.168 0.000 2.756 253 I HA -0.155 4.016 4.170 0.000 0.000 0.262 253 I C 1.944 177.955 176.117 -0.175 0.000 1.225 253 I CA 1.510 62.585 61.300 -0.375 0.000 1.472 253 I CB 0.105 37.930 38.000 -0.291 0.000 1.094 253 I HN 0.760 nan 8.210 nan 0.000 0.454 254 S N -0.312 115.343 115.700 -0.075 0.000 2.593 254 S HA 0.221 4.692 4.470 0.000 0.000 0.217 254 S C 0.922 175.528 174.600 0.010 0.000 0.966 254 S CA -0.360 57.818 58.200 -0.036 0.000 0.914 254 S CB -0.195 62.978 63.200 -0.045 0.000 0.776 254 S HN 0.313 nan 8.310 nan 0.000 0.523 255 R N -0.022 120.522 120.500 0.074 0.000 2.919 255 R HA 0.572 4.912 4.340 0.000 0.000 0.260 255 R C -1.110 175.267 176.300 0.129 0.000 1.067 255 R CA -0.645 55.502 56.100 0.078 0.000 1.003 255 R CB 1.400 31.728 30.300 0.047 0.000 1.192 255 R HN 0.018 nan 8.270 nan 0.000 0.488 256 T N 3.739 118.293 114.554 0.000 0.000 2.912 256 T HA 0.276 4.626 4.350 0.000 0.000 0.326 256 T C -2.349 172.235 174.700 -0.194 0.000 1.080 256 T CA -1.288 60.766 62.100 -0.077 0.000 1.000 256 T CB 1.270 70.105 68.868 -0.056 0.000 1.008 256 T HN 0.362 nan 8.240 nan 0.000 0.473 257 P HA 0.275 nan 4.420 nan 0.000 0.271 257 P C -0.683 176.401 177.300 -0.359 0.000 1.218 257 P CA -0.283 62.581 63.100 -0.393 0.000 0.780 257 P CB 0.964 32.333 31.700 -0.552 0.000 0.901 258 E N 0.237 120.217 120.200 -0.367 0.000 2.372 258 E HA 0.476 4.827 4.350 0.000 0.000 0.279 258 E C -1.496 174.898 176.600 -0.344 0.000 0.946 258 E CA -1.169 55.026 56.400 -0.341 0.000 0.769 258 E CB 1.372 30.917 29.700 -0.258 0.000 1.230 258 E HN 0.032 nan 8.360 nan 0.000 0.442 259 V N 1.560 121.274 119.914 -0.334 0.000 2.481 259 V HA 0.419 4.539 4.120 0.000 0.000 0.286 259 V C -0.316 175.784 176.094 0.011 0.000 1.042 259 V CA -0.358 61.841 62.300 -0.169 0.000 0.928 259 V CB 1.607 33.352 31.823 -0.130 0.000 0.986 259 V HN 0.793 nan 8.190 nan 0.000 0.462 260 T N 3.288 117.946 114.554 0.173 0.000 2.791 260 T HA 0.227 4.578 4.350 0.000 0.000 0.288 260 T C -0.465 174.480 174.700 0.409 0.000 0.999 260 T CA -0.248 62.004 62.100 0.253 0.000 0.952 260 T CB 0.972 69.942 68.868 0.170 0.000 0.938 260 T HN 0.743 nan 8.240 nan 0.000 0.444 261 c N 5.535 124.391 118.600 0.426 0.000 2.225 261 c HA 0.595 5.165 4.570 0.000 0.000 0.328 261 c C 0.157 174.432 174.090 0.309 0.000 1.187 261 c CA -0.376 56.133 56.329 0.300 0.000 1.665 261 c CB -1.742 40.834 42.510 0.110 0.000 2.253 261 c HN 0.731 nan 8.230 nan 0.000 0.497 262 V N 7.331 127.460 119.914 0.359 0.000 2.407 262 V HA 0.425 4.545 4.120 0.000 0.000 0.278 262 V C 0.003 176.278 176.094 0.302 0.000 1.037 262 V CA -0.311 62.206 62.300 0.361 0.000 0.900 262 V CB 1.487 33.604 31.823 0.490 0.000 0.983 262 V HN 0.630 nan 8.190 nan 0.000 0.459 263 V N 6.149 126.219 119.914 0.260 0.000 2.378 263 V HA 0.497 4.618 4.120 0.000 0.000 0.288 263 V C 0.061 176.254 176.094 0.164 0.000 1.016 263 V CA -0.512 61.886 62.300 0.162 0.000 0.840 263 V CB 1.562 33.452 31.823 0.111 0.000 0.994 263 V HN 0.756 nan 8.190 nan 0.000 0.431 264 V N 0.862 120.875 119.914 0.165 0.000 3.193 264 V HA 0.714 4.834 4.120 0.000 0.000 0.320 264 V C 0.385 176.546 176.094 0.111 0.000 1.112 264 V CA -0.722 61.679 62.300 0.170 0.000 1.026 264 V CB 1.430 33.401 31.823 0.247 0.000 1.128 264 V HN 0.772 nan 8.190 nan 0.000 0.452 265 D N -0.637 119.825 120.400 0.104 0.000 2.837 265 D HA -0.134 4.506 4.640 0.000 0.000 0.230 265 D C -0.013 176.323 176.300 0.059 0.000 1.152 265 D CA 0.999 55.043 54.000 0.073 0.000 0.736 265 D CB -1.413 39.424 40.800 0.062 0.000 1.084 265 D HN 0.652 nan 8.370 nan 0.000 0.429 266 V N 0.630 120.593 119.914 0.081 0.000 2.555 266 V HA 0.277 4.397 4.120 0.000 0.000 0.286 266 V C 1.229 177.369 176.094 0.077 0.000 1.044 266 V CA -0.162 62.190 62.300 0.087 0.000 1.026 266 V CB 1.609 33.512 31.823 0.133 0.000 0.981 266 V HN 0.366 nan 8.190 nan 0.000 0.480 267 S N 2.536 118.276 115.700 0.067 0.000 2.601 267 S HA 0.263 4.733 4.470 0.000 0.000 0.271 267 S C 0.777 175.409 174.600 0.053 0.000 1.305 267 S CA -0.306 57.930 58.200 0.059 0.000 1.022 267 S CB 0.712 63.944 63.200 0.053 0.000 0.940 267 S HN 0.694 nan 8.310 nan 0.000 0.525 268 H N 1.286 120.279 119.070 -0.128 0.000 2.457 268 H HA 0.065 4.622 4.556 0.000 0.000 0.294 268 H C 1.582 176.941 175.328 0.050 0.000 1.064 268 H CA 1.912 57.894 56.048 -0.109 0.000 1.330 268 H CB 0.000 29.634 29.762 -0.213 0.000 1.395 268 H HN 0.772 nan 8.280 nan 0.000 0.541 269 E N -0.472 119.808 120.200 0.133 0.000 2.230 269 E HA 0.002 4.353 4.350 0.000 0.000 0.192 269 E C -0.043 176.600 176.600 0.072 0.000 0.987 269 E CA 0.727 57.181 56.400 0.089 0.000 0.841 269 E CB 0.626 30.360 29.700 0.057 0.000 0.783 269 E HN 0.257 nan 8.360 nan 0.000 0.481 270 D N -0.511 119.932 120.400 0.072 0.000 2.586 270 D HA 0.069 4.709 4.640 0.000 0.000 0.254 270 D C -2.186 174.147 176.300 0.056 0.000 1.248 270 D CA -0.992 53.037 54.000 0.049 0.000 0.843 270 D CB 1.491 42.306 40.800 0.025 0.000 1.332 270 D HN 0.002 nan 8.370 nan 0.000 0.523 271 P HA 0.072 nan 4.420 nan 0.000 0.255 271 P C 0.002 177.299 177.300 -0.006 0.000 1.248 271 P CA 0.044 63.184 63.100 0.067 0.000 0.807 271 P CB 0.829 32.574 31.700 0.074 0.000 1.150 272 E N 0.478 120.672 120.200 -0.010 0.000 2.328 272 E HA 0.212 4.562 4.350 0.000 0.000 0.265 272 E C -0.339 176.229 176.600 -0.053 0.000 1.057 272 E CA 0.299 56.685 56.400 -0.024 0.000 0.916 272 E CB 0.299 29.990 29.700 -0.015 0.000 0.993 272 E HN -0.043 nan 8.360 nan 0.000 0.446 273 V N 4.105 123.973 119.914 -0.077 0.000 2.487 273 V HA 0.291 4.411 4.120 0.000 0.000 0.298 273 V C -0.068 175.881 176.094 -0.242 0.000 1.028 273 V CA -0.969 61.209 62.300 -0.203 0.000 0.860 273 V CB 1.757 33.406 31.823 -0.289 0.000 0.991 273 V HN 0.511 nan 8.190 nan 0.000 0.427 274 K N 3.897 124.134 120.400 -0.273 0.000 2.159 274 K HA 0.647 4.967 4.320 0.000 0.000 0.266 274 K C -1.651 174.762 176.600 -0.312 0.000 0.975 274 K CA -0.393 55.797 56.287 -0.161 0.000 0.865 274 K CB 0.972 33.432 32.500 -0.067 0.000 1.087 274 K HN 0.462 nan 8.250 nan 0.000 0.446 275 F N 2.257 122.213 119.950 0.011 0.000 2.495 275 F HA 0.360 4.887 4.527 0.000 0.000 0.327 275 F C -0.320 175.469 175.800 -0.020 0.000 1.103 275 F CA -0.760 57.221 58.000 -0.031 0.000 0.949 275 F CB 1.961 40.996 39.000 0.059 0.000 1.142 275 F HN 0.528 nan 8.300 nan 0.000 0.457 276 N N 2.300 121.036 118.700 0.060 0.000 2.448 276 N HA 0.361 5.102 4.740 0.000 0.000 0.279 276 N C -1.795 173.590 175.510 -0.208 0.000 1.025 276 N CA -0.580 52.443 53.050 -0.046 0.000 0.898 276 N CB 1.208 39.713 38.487 0.031 0.000 1.303 276 N HN 0.449 nan 8.380 nan 0.000 0.495 277 W N 2.170 123.257 121.300 -0.355 0.000 2.551 277 W HA 0.513 5.173 4.660 0.001 0.000 0.330 277 W C -0.657 175.500 176.519 -0.603 0.000 1.063 277 W CA -0.301 56.880 57.345 -0.273 0.000 1.222 277 W CB 0.814 30.202 29.460 -0.119 0.000 1.349 277 W HN 0.360 nan 8.180 nan 0.000 0.536 278 Y N 0.775 121.230 120.300 0.257 0.000 2.524 278 Y HA 0.617 5.168 4.550 0.000 0.000 0.347 278 Y C -0.532 175.421 175.900 0.087 0.000 1.005 278 Y CA -1.485 56.682 58.100 0.113 0.000 1.025 278 Y CB 1.813 40.300 38.460 0.046 0.000 1.275 278 Y HN -0.050 nan 8.280 nan 0.000 0.460 279 V N 2.702 122.691 119.914 0.125 0.000 2.398 279 V HA 0.264 4.385 4.120 0.000 0.000 0.282 279 V C -0.861 175.197 176.094 -0.060 0.000 1.014 279 V CA -1.099 61.145 62.300 -0.094 0.000 0.838 279 V CB 1.033 32.766 31.823 -0.150 0.000 1.018 279 V HN 0.956 nan 8.190 nan 0.000 0.432 280 D N 4.201 124.555 120.400 -0.078 0.000 2.800 280 D HA -0.188 4.452 4.640 0.000 0.000 0.232 280 D C 1.331 177.629 176.300 -0.003 0.000 1.137 280 D CA 1.817 55.787 54.000 -0.051 0.000 0.718 280 D CB -1.105 39.656 40.800 -0.064 0.000 1.084 280 D HN 1.321 nan 8.370 nan 0.000 0.432 281 G N -2.129 106.691 108.800 0.035 0.000 2.336 281 G HA2 -0.355 3.605 3.960 0.000 0.000 0.233 281 G HA3 -0.355 3.605 3.960 0.000 0.000 0.233 281 G C 0.416 175.417 174.900 0.167 0.000 1.053 281 G CA 0.137 45.257 45.100 0.034 0.000 0.625 281 G HN 0.681 nan 8.290 nan 0.000 0.511 282 V N 2.352 122.353 119.914 0.146 0.000 2.439 282 V HA 0.398 4.519 4.120 0.000 0.000 0.271 282 V C 0.815 177.009 176.094 0.166 0.000 1.040 282 V CA -0.015 62.374 62.300 0.148 0.000 1.002 282 V CB 1.395 33.261 31.823 0.072 0.000 1.000 282 V HN 0.485 nan 8.190 nan 0.000 0.477 283 E N 4.042 124.332 120.200 0.150 0.000 2.376 283 E HA 0.338 4.688 4.350 0.000 0.000 0.266 283 E C -0.365 176.070 176.600 -0.275 0.000 1.009 283 E CA -0.382 55.891 56.400 -0.211 0.000 0.902 283 E CB 1.182 30.725 29.700 -0.262 0.000 0.972 283 E HN 0.668 nan 8.360 nan 0.000 0.439 284 V N 2.119 121.805 119.914 -0.380 0.000 2.919 284 V HA 0.437 4.558 4.120 0.000 0.000 0.316 284 V C -0.432 175.331 176.094 -0.551 0.000 1.077 284 V CA -0.523 61.593 62.300 -0.307 0.000 0.977 284 V CB 1.710 33.474 31.823 -0.098 0.000 1.039 284 V HN 0.848 nan 8.190 nan 0.000 0.441 285 H N 1.057 120.111 119.070 -0.026 0.000 3.078 285 H HA 0.268 4.824 4.556 0.000 0.000 0.263 285 H C 1.078 176.374 175.328 -0.053 0.000 1.177 285 H CA 0.342 56.375 56.048 -0.024 0.000 1.128 285 H CB 0.189 29.945 29.762 -0.010 0.000 1.623 285 H HN 0.814 nan 8.280 nan 0.000 0.592 286 N N 1.071 119.759 118.700 -0.019 0.000 2.362 286 N HA 0.103 4.843 4.740 0.000 0.000 0.204 286 N C 0.334 175.749 175.510 -0.158 0.000 1.166 286 N CA 0.105 53.116 53.050 -0.065 0.000 0.831 286 N CB 0.333 38.780 38.487 -0.067 0.000 1.008 286 N HN 0.165 nan 8.380 nan 0.000 0.472 287 A N 0.851 123.539 122.820 -0.220 0.000 2.351 287 A HA 0.449 4.770 4.320 0.000 0.000 0.257 287 A C 0.041 177.517 177.584 -0.180 0.000 1.087 287 A CA -0.310 51.525 52.037 -0.338 0.000 0.798 287 A CB 0.679 19.332 19.000 -0.579 0.000 1.033 287 A HN 0.308 nan 8.150 nan 0.000 0.488 288 K N 0.524 120.809 120.400 -0.193 0.000 2.318 288 K HA 0.526 4.846 4.320 0.000 0.000 0.249 288 K C -1.065 175.455 176.600 -0.132 0.000 0.942 288 K CA -0.506 55.708 56.287 -0.123 0.000 0.808 288 K CB 2.169 34.603 32.500 -0.110 0.000 1.189 288 K HN 0.637 nan 8.250 nan 0.000 0.428 289 T N 2.496 116.998 114.554 -0.087 0.000 2.767 289 T HA 0.209 4.559 4.350 0.000 0.000 0.288 289 T C -0.099 174.568 174.700 -0.056 0.000 0.963 289 T CA -0.625 61.425 62.100 -0.084 0.000 1.019 289 T CB 0.707 69.572 68.868 -0.005 0.000 0.923 289 T HN 0.264 nan 8.240 nan 0.000 0.468 290 K N 3.640 124.007 120.400 -0.056 0.000 2.258 290 K HA 0.216 4.536 4.320 0.000 0.000 0.264 290 K C -1.995 174.589 176.600 -0.026 0.000 1.007 290 K CA -1.490 54.774 56.287 -0.039 0.000 0.941 290 K CB 0.250 32.731 32.500 -0.031 0.000 0.966 290 K HN 0.400 nan 8.250 nan 0.000 0.480 291 P HA -0.009 nan 4.420 nan 0.000 0.268 291 P C -0.611 176.663 177.300 -0.043 0.000 1.204 291 P CA 0.087 63.166 63.100 -0.035 0.000 0.768 291 P CB 0.567 32.249 31.700 -0.030 0.000 0.842 292 R N 2.070 122.522 120.500 -0.080 0.000 2.640 292 R HA 0.019 4.359 4.340 0.000 0.000 0.270 292 R C -0.177 176.062 176.300 -0.102 0.000 1.024 292 R CA 0.381 56.401 56.100 -0.133 0.000 1.085 292 R CB 0.189 30.314 30.300 -0.292 0.000 0.963 292 R HN 0.429 nan 8.270 nan 0.000 0.426 293 E N 2.120 122.287 120.200 -0.055 0.000 2.218 293 E HA 0.105 4.455 4.350 0.000 0.000 0.263 293 E C -1.604 175.033 176.600 0.060 0.000 0.879 293 E CA -0.659 55.740 56.400 -0.000 0.000 0.762 293 E CB 1.507 31.218 29.700 0.018 0.000 1.166 293 E HN 0.453 nan 8.360 nan 0.000 0.415 294 E N 2.463 122.674 120.200 0.018 0.000 2.324 294 E HA 0.014 4.364 4.350 0.000 0.000 0.271 294 E C 0.119 176.519 176.600 -0.333 0.000 1.028 294 E CA 0.358 56.700 56.400 -0.096 0.000 0.890 294 E CB 0.746 30.268 29.700 -0.297 0.000 1.004 294 E HN 0.346 nan 8.360 nan 0.000 0.431 295 Q N 3.451 123.128 119.800 -0.205 0.000 2.408 295 Q HA 0.005 4.345 4.340 0.000 0.000 0.205 295 Q C -0.156 175.835 176.000 -0.014 0.000 0.919 295 Q CA 0.118 55.873 55.803 -0.081 0.000 0.932 295 Q CB -0.020 28.733 28.738 0.026 0.000 1.058 295 Q HN 0.839 nan 8.270 nan 0.000 0.517 296 Y N 0.378 120.720 120.300 0.070 0.000 4.907 296 Y HA -0.253 4.297 4.550 0.000 0.000 0.246 296 Y C 0.576 176.481 175.900 0.009 0.000 0.968 296 Y CA 0.937 59.058 58.100 0.035 0.000 1.961 296 Y CB -2.416 36.063 38.460 0.031 0.000 1.487 296 Y HN 0.385 nan 8.280 nan 0.000 0.575 297 N N -0.681 118.071 118.700 0.085 0.000 2.338 297 N HA 0.297 5.038 4.740 0.000 0.000 0.251 297 N C 0.657 176.169 175.510 0.003 0.000 1.199 297 N CA 0.597 53.678 53.050 0.051 0.000 0.879 297 N CB 0.282 38.803 38.487 0.058 0.000 1.159 297 N HN 0.658 nan 8.380 nan 0.000 0.514 298 S N -2.452 113.220 115.700 -0.046 0.000 2.659 298 S HA -0.206 4.264 4.470 0.000 0.000 0.264 298 S C 0.069 174.663 174.600 -0.011 0.000 1.310 298 S CA 0.923 59.035 58.200 -0.146 0.000 1.262 298 S CB -2.919 60.212 63.200 -0.115 0.000 1.548 298 S HN 0.968 nan 8.310 nan 0.000 0.657 299 T N -1.163 113.425 114.554 0.057 0.000 2.901 299 T HA 0.784 5.134 4.350 0.000 0.000 0.293 299 T C -0.578 174.070 174.700 -0.086 0.000 1.084 299 T CA -0.787 61.322 62.100 0.016 0.000 1.008 299 T CB 1.392 70.284 68.868 0.040 0.000 1.170 299 T HN 0.338 nan 8.240 nan 0.000 0.509 300 Y N 0.126 120.396 120.300 -0.050 0.000 2.545 300 Y HA 0.738 5.288 4.550 0.001 0.000 0.324 300 Y C 0.778 176.665 175.900 -0.021 0.000 1.220 300 Y CA -1.587 56.450 58.100 -0.104 0.000 1.290 300 Y CB 1.308 39.665 38.460 -0.172 0.000 1.355 300 Y HN 0.739 nan 8.280 nan 0.000 0.516 301 R N 0.956 121.569 120.500 0.188 0.000 2.473 301 R HA 0.651 4.992 4.340 0.000 0.000 0.303 301 R C -2.383 173.985 176.300 0.114 0.000 1.002 301 R CA -0.397 55.786 56.100 0.138 0.000 0.884 301 R CB 0.906 31.274 30.300 0.113 0.000 1.173 301 R HN 0.529 nan 8.270 nan 0.000 0.464 302 V N 5.219 125.218 119.914 0.141 0.000 2.398 302 V HA 0.480 4.600 4.120 0.000 0.000 0.286 302 V C -0.331 175.914 176.094 0.251 0.000 1.026 302 V CA -0.631 61.769 62.300 0.167 0.000 0.868 302 V CB 1.742 33.674 31.823 0.182 0.000 0.982 302 V HN 0.470 nan 8.190 nan 0.000 0.443 303 V N 3.382 123.402 119.914 0.177 0.000 2.656 303 V HA 0.625 4.745 4.120 0.000 0.000 0.307 303 V C -0.162 175.886 176.094 -0.077 0.000 1.051 303 V CA -0.412 61.959 62.300 0.118 0.000 0.893 303 V CB 2.174 34.044 31.823 0.078 0.000 0.999 303 V HN 0.831 nan 8.190 nan 0.000 0.426 304 S N 2.741 118.305 115.700 -0.226 0.000 2.500 304 S HA 0.816 5.287 4.470 0.000 0.000 0.301 304 S C -1.062 173.512 174.600 -0.043 0.000 1.092 304 S CA -0.436 57.540 58.200 -0.374 0.000 1.030 304 S CB 1.656 64.272 63.200 -0.974 0.000 1.031 304 S HN 0.507 nan 8.310 nan 0.000 0.483 305 V N 5.185 125.007 119.914 -0.153 0.000 2.487 305 V HA 0.598 4.718 4.120 0.000 0.000 0.298 305 V C -0.748 175.077 176.094 -0.448 0.000 1.028 305 V CA -0.756 61.419 62.300 -0.208 0.000 0.860 305 V CB 1.452 33.177 31.823 -0.163 0.000 0.991 305 V HN 0.795 nan 8.190 nan 0.000 0.427 306 L N 4.472 125.301 121.223 -0.657 0.000 2.333 306 L HA 0.652 4.992 4.340 0.000 0.000 0.280 306 L C 0.295 176.880 176.870 -0.475 0.000 1.004 306 L CA 0.457 54.822 54.840 -0.791 0.000 0.820 306 L CB 2.027 43.254 42.059 -1.387 0.000 1.247 306 L HN 0.700 nan 8.230 nan 0.000 0.416 307 T N 4.553 118.902 114.554 -0.340 0.000 2.884 307 T HA 0.530 4.880 4.350 0.000 0.000 0.298 307 T C -0.197 174.378 174.700 -0.208 0.000 0.998 307 T CA -0.046 61.906 62.100 -0.248 0.000 1.124 307 T CB 0.964 69.728 68.868 -0.174 0.000 0.931 307 T HN 0.582 nan 8.240 nan 0.000 0.531 308 V N 1.911 121.699 119.914 -0.209 0.000 3.046 308 V HA 0.725 4.845 4.120 0.000 0.000 0.316 308 V C -0.709 175.349 176.094 -0.060 0.000 1.104 308 V CA -1.315 60.923 62.300 -0.103 0.000 1.006 308 V CB 1.467 33.170 31.823 -0.200 0.000 1.058 308 V HN 0.745 nan 8.190 nan 0.000 0.440 309 L N 2.015 123.280 121.223 0.070 0.000 2.292 309 L HA 0.485 4.825 4.340 0.000 0.000 0.284 309 L C 1.381 178.336 176.870 0.141 0.000 1.065 309 L CA -0.438 54.466 54.840 0.107 0.000 0.806 309 L CB 0.887 43.028 42.059 0.136 0.000 1.175 309 L HN 0.839 nan 8.230 nan 0.000 0.431 310 H N 0.492 119.616 119.070 0.089 0.000 2.289 310 H HA -0.253 4.303 4.556 0.000 0.000 0.294 310 H C 1.891 177.322 175.328 0.172 0.000 1.095 310 H CA 2.286 58.405 56.048 0.119 0.000 1.256 310 H CB 0.054 29.869 29.762 0.088 0.000 1.359 310 H HN 0.622 nan 8.280 nan 0.000 0.487 311 Q N 0.142 120.104 119.800 0.269 0.000 2.167 311 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 311 Q C 1.204 177.308 176.000 0.172 0.000 0.970 311 Q CA 1.456 57.373 55.803 0.189 0.000 0.855 311 Q CB 0.157 28.975 28.738 0.133 0.000 0.911 311 Q HN 0.472 nan 8.270 nan 0.000 0.438 312 D N -0.361 120.159 120.400 0.199 0.000 2.117 312 D HA -0.181 4.459 4.640 0.000 0.000 0.197 312 D C 1.273 177.732 176.300 0.265 0.000 0.987 312 D CA 0.836 54.959 54.000 0.205 0.000 0.829 312 D CB -0.438 40.512 40.800 0.251 0.000 0.961 312 D HN 0.450 nan 8.370 nan 0.000 0.460 313 W N 1.338 122.736 121.300 0.163 0.000 2.380 313 W HA -0.106 4.554 4.660 0.000 0.000 0.317 313 W C 1.701 178.277 176.519 0.095 0.000 1.196 313 W CA 0.702 58.138 57.345 0.152 0.000 1.307 313 W CB -0.495 28.978 29.460 0.021 0.000 1.157 313 W HN -0.050 nan 8.180 nan 0.000 0.483 314 L N 1.446 122.764 121.223 0.159 0.000 2.261 314 L HA -0.263 4.078 4.340 0.000 0.000 0.216 314 L C 1.506 178.354 176.870 -0.035 0.000 1.114 314 L CA 1.163 56.025 54.840 0.037 0.000 0.777 314 L CB -0.983 41.155 42.059 0.133 0.000 0.910 314 L HN -0.005 nan 8.230 nan 0.000 0.440 315 N N 0.316 119.011 118.700 -0.009 0.000 2.383 315 N HA 0.050 4.790 4.740 0.000 0.000 0.192 315 N C 1.234 176.702 175.510 -0.070 0.000 1.141 315 N CA 0.894 53.934 53.050 -0.017 0.000 0.851 315 N CB 0.546 39.044 38.487 0.019 0.000 0.976 315 N HN 0.361 nan 8.380 nan 0.000 0.465 316 G N 0.836 109.538 108.800 -0.164 0.000 2.160 316 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 316 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 316 G C -0.085 174.721 174.900 -0.158 0.000 1.022 316 G CA -0.105 44.876 45.100 -0.200 0.000 0.741 316 G HN 0.306 nan 8.290 nan 0.000 0.508 317 K N 0.439 120.761 120.400 -0.131 0.000 2.326 317 K HA 0.353 4.673 4.320 0.000 0.000 0.275 317 K C 0.438 176.911 176.600 -0.213 0.000 1.018 317 K CA -0.069 56.121 56.287 -0.162 0.000 0.962 317 K CB 0.835 33.230 32.500 -0.176 0.000 0.953 317 K HN 0.408 nan 8.250 nan 0.000 0.475 318 E N 2.216 122.283 120.200 -0.222 0.000 2.197 318 E HA 0.147 4.498 4.350 0.000 0.000 0.281 318 E C -1.114 175.358 176.600 -0.213 0.000 0.995 318 E CA -0.474 55.856 56.400 -0.117 0.000 0.808 318 E CB 0.874 30.548 29.700 -0.043 0.000 1.093 318 E HN 0.338 nan 8.360 nan 0.000 0.394 319 Y N 1.843 122.250 120.300 0.178 0.000 2.328 319 Y HA 0.274 4.824 4.550 0.000 0.000 0.337 319 Y C 0.359 176.403 175.900 0.239 0.000 0.966 319 Y CA -0.594 57.670 58.100 0.274 0.000 1.136 319 Y CB 1.338 40.024 38.460 0.376 0.000 1.170 319 Y HN 0.218 nan 8.280 nan 0.000 0.470 320 K N 3.167 123.771 120.400 0.340 0.000 2.270 320 K HA 0.645 4.965 4.320 0.000 0.000 0.255 320 K C -1.509 175.148 176.600 0.095 0.000 0.936 320 K CA -0.600 55.804 56.287 0.196 0.000 0.809 320 K CB 1.498 34.089 32.500 0.153 0.000 1.131 320 K HN 0.818 nan 8.250 nan 0.000 0.427 321 c N 4.925 123.422 118.600 -0.171 0.000 2.319 321 c HA 0.494 5.064 4.570 0.000 0.000 0.323 321 c C -0.759 173.182 174.090 -0.249 0.000 1.277 321 c CA -0.687 55.308 56.329 -0.557 0.000 1.517 321 c CB 0.139 42.117 42.510 -0.888 0.000 2.206 321 c HN 0.963 nan 8.230 nan 0.000 0.486 322 K N 5.082 125.384 120.400 -0.164 0.000 2.235 322 K HA 0.699 5.020 4.320 0.000 0.000 0.266 322 K C -1.326 175.185 176.600 -0.148 0.000 0.980 322 K CA -0.427 55.814 56.287 -0.076 0.000 0.849 322 K CB 1.278 33.821 32.500 0.071 0.000 1.098 322 K HN 0.620 nan 8.250 nan 0.000 0.445 323 V N 3.575 123.377 119.914 -0.187 0.000 2.357 323 V HA 0.320 4.440 4.120 0.000 0.000 0.284 323 V C -0.743 175.214 176.094 -0.229 0.000 1.018 323 V CA -0.640 61.479 62.300 -0.302 0.000 0.841 323 V CB 1.518 33.164 31.823 -0.296 0.000 0.991 323 V HN 0.818 nan 8.190 nan 0.000 0.437 324 S N 5.169 120.723 115.700 -0.243 0.000 2.503 324 S HA 0.659 5.129 4.470 0.000 0.000 0.301 324 S C -0.564 173.938 174.600 -0.164 0.000 1.087 324 S CA -0.771 57.335 58.200 -0.158 0.000 1.042 324 S CB 1.648 64.786 63.200 -0.104 0.000 1.043 324 S HN 0.815 nan 8.310 nan 0.000 0.489 325 N N 0.816 119.448 118.700 -0.113 0.000 2.504 325 N HA 0.200 4.940 4.740 0.000 0.000 0.268 325 N C 0.058 175.535 175.510 -0.055 0.000 1.184 325 N CA -0.520 52.478 53.050 -0.088 0.000 0.875 325 N CB 1.362 39.795 38.487 -0.090 0.000 1.630 325 N HN 0.406 nan 8.380 nan 0.000 0.486 326 K N 0.873 121.251 120.400 -0.037 0.000 2.152 326 K HA -0.077 4.243 4.320 0.000 0.000 0.206 326 K C 1.398 177.985 176.600 -0.021 0.000 1.048 326 K CA 1.807 58.080 56.287 -0.024 0.000 0.933 326 K CB -0.052 32.440 32.500 -0.013 0.000 0.721 326 K HN 0.556 nan 8.250 nan 0.000 0.447 327 A N 0.548 123.356 122.820 -0.021 0.000 2.259 327 A HA 0.045 4.365 4.320 0.000 0.000 0.208 327 A C 0.225 177.793 177.584 -0.027 0.000 1.201 327 A CA 0.237 52.264 52.037 -0.018 0.000 0.824 327 A CB 0.079 19.073 19.000 -0.010 0.000 0.838 327 A HN 0.053 nan 8.150 nan 0.000 0.485 328 L N 1.043 122.244 121.223 -0.037 0.000 2.294 328 L HA 0.380 4.720 4.340 0.000 0.000 0.283 328 L C -1.108 175.738 176.870 -0.039 0.000 1.015 328 L CA -1.832 52.981 54.840 -0.044 0.000 0.831 328 L CB 1.493 43.514 42.059 -0.063 0.000 1.217 328 L HN 0.034 nan 8.230 nan 0.000 0.420 329 P HA -0.099 nan 4.420 nan 0.000 0.216 329 P C -0.087 177.194 177.300 -0.032 0.000 1.153 329 P CA 0.952 64.035 63.100 -0.028 0.000 0.858 329 P CB 0.507 32.192 31.700 -0.026 0.000 0.789 330 A N -0.818 121.978 122.820 -0.039 0.000 2.515 330 A HA 0.636 4.956 4.320 0.000 0.000 0.298 330 A C -2.909 174.643 177.584 -0.054 0.000 1.059 330 A CA -1.775 50.237 52.037 -0.042 0.000 0.698 330 A CB 0.613 19.590 19.000 -0.039 0.000 1.289 330 A HN -0.142 nan 8.150 nan 0.000 0.404 331 P HA 0.226 nan 4.420 nan 0.000 0.265 331 P C -0.784 176.469 177.300 -0.079 0.000 1.187 331 P CA 0.440 63.498 63.100 -0.071 0.000 0.766 331 P CB 0.291 31.957 31.700 -0.056 0.000 0.820 332 I N 2.620 123.130 120.570 -0.100 0.000 2.359 332 I HA 0.251 4.421 4.170 0.000 0.000 0.294 332 I C 0.597 176.648 176.117 -0.109 0.000 0.987 332 I CA -0.273 60.963 61.300 -0.107 0.000 1.225 332 I CB 1.085 39.007 38.000 -0.130 0.000 1.366 332 I HN 0.254 nan 8.210 nan 0.000 0.466 333 E N 6.270 126.412 120.200 -0.097 0.000 2.224 333 E HA 0.463 4.813 4.350 0.000 0.000 0.265 333 E C -1.171 175.377 176.600 -0.087 0.000 0.878 333 E CA -1.062 55.284 56.400 -0.089 0.000 0.759 333 E CB 2.289 31.943 29.700 -0.077 0.000 1.164 333 E HN 0.276 nan 8.360 nan 0.000 0.414 334 K N 1.655 122.002 120.400 -0.087 0.000 2.318 334 K HA 0.565 4.885 4.320 0.000 0.000 0.249 334 K C -0.785 175.802 176.600 -0.021 0.000 0.942 334 K CA -0.687 55.559 56.287 -0.067 0.000 0.808 334 K CB 2.319 34.762 32.500 -0.094 0.000 1.189 334 K HN 0.423 nan 8.250 nan 0.000 0.428 335 T N 2.278 116.839 114.554 0.012 0.000 2.886 335 T HA 0.697 5.047 4.350 0.000 0.000 0.292 335 T C -0.316 174.442 174.700 0.098 0.000 1.012 335 T CA -0.716 61.423 62.100 0.066 0.000 0.982 335 T CB 0.858 69.751 68.868 0.041 0.000 1.018 335 T HN 0.594 nan 8.240 nan 0.000 0.451 336 I N -0.194 120.485 120.570 0.182 0.000 2.827 336 I HA 0.930 5.100 4.170 0.000 0.000 0.298 336 I C -0.447 175.846 176.117 0.293 0.000 1.235 336 I CA -0.682 60.746 61.300 0.214 0.000 1.021 336 I CB 2.460 40.602 38.000 0.237 0.000 1.259 336 I HN 0.723 nan 8.210 nan 0.000 0.427 337 S N 2.103 117.904 115.700 0.168 0.000 2.661 337 S HA 0.512 4.982 4.470 0.000 0.000 0.268 337 S C -1.006 173.392 174.600 -0.337 0.000 1.162 337 S CA -1.174 56.960 58.200 -0.110 0.000 0.817 337 S CB 1.059 64.199 63.200 -0.100 0.000 1.141 337 S HN 0.999 nan 8.310 nan 0.000 0.477 338 K N 0.314 120.213 120.400 -0.834 0.000 2.336 338 K HA 0.488 4.808 4.320 0.000 0.000 0.262 338 K C 0.349 176.841 176.600 -0.179 0.000 0.992 338 K CA 0.127 56.089 56.287 -0.542 0.000 0.927 338 K CB 0.238 32.316 32.500 -0.704 0.000 0.956 338 K HN 0.862 nan 8.250 nan 0.000 0.495 339 A N 3.481 126.266 122.820 -0.057 0.000 2.488 339 A HA 0.106 4.426 4.320 0.000 0.000 0.249 339 A C -0.583 177.055 177.584 0.090 0.000 1.083 339 A CA 0.032 52.090 52.037 0.036 0.000 0.768 339 A CB 0.099 19.119 19.000 0.033 0.000 1.017 339 A HN 0.687 nan 8.150 nan 0.000 0.496 340 K N 1.194 121.665 120.400 0.119 0.000 2.249 340 K HA 0.557 4.877 4.320 0.000 0.000 0.280 340 K C 0.259 176.991 176.600 0.220 0.000 1.033 340 K CA 0.645 57.005 56.287 0.121 0.000 0.946 340 K CB 1.195 33.728 32.500 0.056 0.000 1.005 340 K HN 1.152 nan 8.250 nan 0.000 0.469 341 G N 1.529 110.446 108.800 0.195 0.000 2.322 341 G HA2 -0.087 3.873 3.960 0.000 0.000 0.289 341 G HA3 -0.087 3.873 3.960 0.000 0.000 0.289 341 G C -1.608 173.363 174.900 0.119 0.000 1.687 341 G CA -1.014 44.125 45.100 0.064 0.000 0.944 341 G HN 0.534 nan 8.290 nan 0.000 0.718 342 Q N 1.253 121.049 119.800 -0.007 0.000 2.263 342 Q HA 0.266 4.606 4.340 0.000 0.000 0.289 342 Q C -1.980 174.138 176.000 0.196 0.000 1.061 342 Q CA -0.882 54.963 55.803 0.069 0.000 0.927 342 Q CB 0.484 29.233 28.738 0.018 0.000 1.154 342 Q HN 0.233 nan 8.270 nan 0.000 0.378 343 P HA 0.095 nan 4.420 nan 0.000 0.271 343 P C -1.251 176.224 177.300 0.292 0.000 1.216 343 P CA 0.315 63.622 63.100 0.346 0.000 0.771 343 P CB 0.676 32.516 31.700 0.232 0.000 0.864 344 R N 1.686 122.402 120.500 0.360 0.000 2.621 344 R HA 0.275 4.616 4.340 0.000 0.000 0.292 344 R C -0.156 176.276 176.300 0.221 0.000 0.969 344 R CA -0.873 55.374 56.100 0.246 0.000 0.887 344 R CB 1.908 32.332 30.300 0.207 0.000 1.180 344 R HN 0.482 nan 8.270 nan 0.000 0.450 345 E N 5.080 125.370 120.200 0.150 0.000 2.366 345 E HA 0.089 4.439 4.350 0.000 0.000 0.266 345 E C -1.938 174.675 176.600 0.021 0.000 1.015 345 E CA -1.592 54.863 56.400 0.092 0.000 0.906 345 E CB 0.708 30.459 29.700 0.084 0.000 0.979 345 E HN 0.212 nan 8.360 nan 0.000 0.443 346 P HA 0.028 nan 4.420 nan 0.000 0.275 346 P C -1.295 175.930 177.300 -0.125 0.000 1.227 346 P CA -0.030 63.024 63.100 -0.076 0.000 0.781 346 P CB 0.814 32.336 31.700 -0.296 0.000 0.906 347 Q N 1.043 120.754 119.800 -0.147 0.000 2.290 347 Q HA 0.463 4.804 4.340 0.000 0.000 0.259 347 Q C -0.649 175.002 176.000 -0.583 0.000 0.941 347 Q CA -0.823 54.762 55.803 -0.363 0.000 0.912 347 Q CB 1.660 30.209 28.738 -0.314 0.000 1.244 347 Q HN 0.227 nan 8.270 nan 0.000 0.441 348 V N 3.793 123.317 119.914 -0.649 0.000 2.384 348 V HA 0.384 4.504 4.120 0.000 0.000 0.287 348 V C -1.225 174.533 176.094 -0.560 0.000 1.020 348 V CA -0.783 61.204 62.300 -0.522 0.000 0.850 348 V CB 0.292 31.911 31.823 -0.340 0.000 0.987 348 V HN 0.616 nan 8.190 nan 0.000 0.436 349 Y N 1.906 122.177 120.300 -0.050 0.000 2.338 349 Y HA 0.558 5.109 4.550 0.000 0.000 0.333 349 Y C 0.751 176.658 175.900 0.012 0.000 0.968 349 Y CA -1.126 56.966 58.100 -0.013 0.000 1.123 349 Y CB 1.839 40.299 38.460 0.001 0.000 1.165 349 Y HN 0.676 nan 8.280 nan 0.000 0.452 350 T N 2.435 117.094 114.554 0.176 0.000 2.856 350 T HA 0.750 5.101 4.350 0.000 0.000 0.292 350 T C -0.488 174.326 174.700 0.190 0.000 0.980 350 T CA -0.709 61.494 62.100 0.172 0.000 1.091 350 T CB 0.666 69.634 68.868 0.166 0.000 0.936 350 T HN 0.486 nan 8.240 nan 0.000 0.503 351 L N 4.398 125.733 121.223 0.186 0.000 2.381 351 L HA 0.505 4.845 4.340 0.000 0.000 0.274 351 L C -2.249 174.646 176.870 0.041 0.000 0.988 351 L CA -2.498 52.418 54.840 0.126 0.000 0.824 351 L CB 2.300 44.441 42.059 0.137 0.000 1.263 351 L HN 0.463 nan 8.230 nan 0.000 0.410 352 P HA 0.252 nan 4.420 nan 0.000 0.274 352 P C -2.635 174.514 177.300 -0.252 0.000 1.246 352 P CA -1.383 61.591 63.100 -0.210 0.000 0.795 352 P CB -0.027 31.687 31.700 0.025 0.000 1.006 353 P HA 0.029 nan 4.420 nan 0.000 0.272 353 P C 0.244 177.449 177.300 -0.160 0.000 1.230 353 P CA 0.049 62.956 63.100 -0.321 0.000 0.788 353 P CB 0.391 31.813 31.700 -0.464 0.000 0.949 354 S N 0.493 116.130 115.700 -0.105 0.000 2.593 354 S HA 0.043 4.513 4.470 0.000 0.000 0.269 354 S C 1.570 176.156 174.600 -0.023 0.000 1.334 354 S CA -0.508 57.663 58.200 -0.048 0.000 1.015 354 S CB 0.133 63.306 63.200 -0.044 0.000 0.912 354 S HN 0.480 nan 8.310 nan 0.000 0.541 355 R N 1.803 122.306 120.500 0.006 0.000 2.091 355 R HA -0.109 4.232 4.340 0.000 0.000 0.238 355 R C 1.668 177.974 176.300 0.010 0.000 1.136 355 R CA 2.089 58.204 56.100 0.024 0.000 0.959 355 R CB -0.388 29.929 30.300 0.028 0.000 0.856 355 R HN 0.808 nan 8.270 nan 0.000 0.437 356 E N -0.075 120.123 120.200 -0.003 0.000 2.265 356 E HA -0.223 4.127 4.350 0.000 0.000 0.196 356 E C 1.672 178.263 176.600 -0.016 0.000 0.996 356 E CA 1.144 57.540 56.400 -0.008 0.000 0.832 356 E CB -0.020 29.672 29.700 -0.014 0.000 0.756 356 E HN 0.497 nan 8.360 nan 0.000 0.491 357 E N 0.324 120.507 120.200 -0.029 0.000 2.371 357 E HA -0.087 4.263 4.350 0.000 0.000 0.194 357 E C 1.304 177.888 176.600 -0.027 0.000 1.012 357 E CA 0.202 56.576 56.400 -0.043 0.000 0.860 357 E CB 0.220 29.872 29.700 -0.081 0.000 0.811 357 E HN 0.069 nan 8.360 nan 0.000 0.502 358 M N 0.816 120.415 119.600 -0.001 0.000 2.763 358 M HA -0.056 4.425 4.480 0.000 0.000 0.244 358 M C 1.434 177.751 176.300 0.028 0.000 1.065 358 M CA 1.120 56.439 55.300 0.032 0.000 1.070 358 M CB -1.207 31.433 32.600 0.066 0.000 1.494 358 M HN 0.155 nan 8.290 nan 0.000 0.546 359 T N -4.244 110.316 114.554 0.010 0.000 3.040 359 T HA 0.248 4.599 4.350 0.000 0.000 0.266 359 T C 0.714 175.415 174.700 0.002 0.000 1.005 359 T CA -0.340 61.765 62.100 0.010 0.000 0.906 359 T CB 0.862 69.734 68.868 0.006 0.000 1.082 359 T HN 0.020 nan 8.240 nan 0.000 0.531 360 K N 1.700 122.097 120.400 -0.006 0.000 2.179 360 K HA 0.501 4.821 4.320 0.000 0.000 0.238 360 K C 1.107 177.702 176.600 -0.009 0.000 1.033 360 K CA -0.553 55.727 56.287 -0.013 0.000 0.926 360 K CB 0.314 32.798 32.500 -0.027 0.000 1.151 360 K HN 0.025 nan 8.250 nan 0.000 0.492 361 N N -0.070 118.623 118.700 -0.013 0.000 2.106 361 N HA -0.120 4.620 4.740 0.000 0.000 0.188 361 N C -0.354 175.148 175.510 -0.013 0.000 1.029 361 N CA 1.086 54.131 53.050 -0.008 0.000 0.848 361 N CB 0.242 38.722 38.487 -0.011 0.000 1.007 361 N HN 0.359 nan 8.380 nan 0.000 0.423 362 Q N 0.565 120.346 119.800 -0.032 0.000 2.377 362 Q HA 0.448 4.789 4.340 0.000 0.000 0.271 362 Q C -0.974 174.974 176.000 -0.086 0.000 1.077 362 Q CA -0.803 54.968 55.803 -0.053 0.000 0.820 362 Q CB 2.962 31.663 28.738 -0.062 0.000 1.347 362 Q HN 0.000 nan 8.270 nan 0.000 0.444 363 V N -1.281 118.558 119.914 -0.126 0.000 2.966 363 V HA 0.692 4.812 4.120 0.000 0.000 0.317 363 V C -0.267 175.669 176.094 -0.264 0.000 1.070 363 V CA -0.651 61.528 62.300 -0.200 0.000 1.008 363 V CB 1.822 33.479 31.823 -0.277 0.000 1.070 363 V HN 0.709 nan 8.190 nan 0.000 0.457 364 S N 2.968 118.495 115.700 -0.289 0.000 2.449 364 S HA 0.714 5.185 4.470 0.000 0.000 0.310 364 S C -0.528 173.852 174.600 -0.367 0.000 1.096 364 S CA -0.536 57.491 58.200 -0.288 0.000 1.095 364 S CB 0.963 64.048 63.200 -0.191 0.000 1.007 364 S HN 0.655 nan 8.310 nan 0.000 0.474 365 L N 3.206 124.173 121.223 -0.427 0.000 2.287 365 L HA 0.493 4.833 4.340 0.000 0.000 0.287 365 L C 0.030 176.807 176.870 -0.155 0.000 1.022 365 L CA -0.494 54.103 54.840 -0.405 0.000 0.814 365 L CB 1.390 43.079 42.059 -0.617 0.000 1.217 365 L HN 0.529 nan 8.230 nan 0.000 0.420 366 T N 0.973 115.567 114.554 0.067 0.000 2.902 366 T HA 0.354 4.704 4.350 0.000 0.000 0.283 366 T C -0.669 174.287 174.700 0.427 0.000 1.009 366 T CA -0.422 61.837 62.100 0.265 0.000 1.051 366 T CB 1.909 70.898 68.868 0.202 0.000 0.999 366 T HN 0.634 nan 8.240 nan 0.000 0.474 367 c N 4.334 123.198 118.600 0.440 0.000 2.432 367 c HA 0.687 5.257 4.570 0.000 0.000 0.334 367 c C -0.844 173.329 174.090 0.140 0.000 1.155 367 c CA -0.957 55.491 56.329 0.198 0.000 1.335 367 c CB -0.753 41.696 42.510 -0.101 0.000 1.964 367 c HN 0.874 nan 8.230 nan 0.000 0.444 368 L N 7.701 128.965 121.223 0.069 0.000 2.257 368 L HA 0.735 5.075 4.340 0.000 0.000 0.290 368 L C -0.735 176.071 176.870 -0.107 0.000 1.044 368 L CA 0.243 55.008 54.840 -0.125 0.000 0.810 368 L CB 1.294 43.310 42.059 -0.072 0.000 1.193 368 L HN 0.505 nan 8.230 nan 0.000 0.425 369 V N 6.252 126.115 119.914 -0.085 0.000 2.326 369 V HA 0.540 4.660 4.120 0.000 0.000 0.281 369 V C -0.118 176.105 176.094 0.214 0.000 1.015 369 V CA -0.574 61.705 62.300 -0.035 0.000 0.823 369 V CB 0.943 32.698 31.823 -0.114 0.000 1.009 369 V HN 0.894 nan 8.190 nan 0.000 0.436 370 K N 2.427 122.928 120.400 0.169 0.000 2.433 370 K HA 0.862 5.182 4.320 0.000 0.000 0.252 370 K C 0.577 177.304 176.600 0.212 0.000 1.015 370 K CA -0.288 56.150 56.287 0.251 0.000 0.860 370 K CB 1.988 34.562 32.500 0.124 0.000 1.359 370 K HN 0.874 nan 8.250 nan 0.000 0.452 371 G N 0.536 109.421 108.800 0.141 0.000 2.160 371 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 371 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 371 G C -0.394 174.601 174.900 0.158 0.000 1.008 371 G CA 0.694 45.855 45.100 0.102 0.000 0.724 371 G HN 0.673 nan 8.290 nan 0.000 0.514 372 F N -1.298 118.686 119.950 0.058 0.000 2.432 372 F HA 0.865 5.393 4.527 0.000 0.000 0.329 372 F C -0.332 175.619 175.800 0.251 0.000 1.076 372 F CA -2.635 55.356 58.000 -0.015 0.000 1.018 372 F CB 1.302 40.088 39.000 -0.357 0.000 1.201 372 F HN 0.137 nan 8.300 nan 0.000 0.489 373 Y N 3.526 124.059 120.300 0.388 0.000 2.436 373 Y HA 0.432 4.982 4.550 0.000 0.000 0.327 373 Y C -2.862 173.322 175.900 0.474 0.000 1.138 373 Y CA -2.226 56.125 58.100 0.418 0.000 1.042 373 Y CB 2.296 40.904 38.460 0.245 0.000 1.302 373 Y HN 0.542 nan 8.280 nan 0.000 0.439 374 P HA 0.106 nan 4.420 nan 0.000 0.289 374 P C 0.237 177.497 177.300 -0.067 0.000 1.299 374 P CA 0.068 62.785 63.100 -0.637 0.000 0.766 374 P CB 1.013 32.444 31.700 -0.448 0.000 1.226 375 S N -2.436 113.024 115.700 -0.400 0.000 2.555 375 S HA -0.037 4.433 4.470 0.000 0.000 0.230 375 S C 0.444 175.026 174.600 -0.031 0.000 0.978 375 S CA 0.183 58.146 58.200 -0.396 0.000 0.934 375 S CB -0.934 61.563 63.200 -1.172 0.000 0.766 375 S HN 0.337 nan 8.310 nan 0.000 0.533 376 D N 1.893 122.275 120.400 -0.030 0.000 2.363 376 D HA 0.399 5.040 4.640 0.000 0.000 0.263 376 D C -0.222 176.080 176.300 0.003 0.000 1.258 376 D CA 0.460 54.448 54.000 -0.021 0.000 0.907 376 D CB 0.697 41.486 40.800 -0.018 0.000 1.107 376 D HN 0.399 nan 8.370 nan 0.000 0.495 377 I N 0.061 120.613 120.570 -0.031 0.000 3.149 377 I HA 0.555 4.725 4.170 0.000 0.000 0.310 377 I C -1.797 174.270 176.117 -0.083 0.000 1.343 377 I CA -0.818 60.432 61.300 -0.083 0.000 0.955 377 I CB 2.076 39.906 38.000 -0.282 0.000 1.309 377 I HN 0.347 nan 8.210 nan 0.000 0.478 378 A N 4.150 126.912 122.820 -0.095 0.000 2.408 378 A HA 0.745 5.065 4.320 0.000 0.000 0.295 378 A C -1.925 175.600 177.584 -0.099 0.000 1.040 378 A CA -0.394 51.609 52.037 -0.058 0.000 0.707 378 A CB 1.623 20.611 19.000 -0.020 0.000 1.235 378 A HN 0.332 nan 8.150 nan 0.000 0.418 379 V N 2.683 122.541 119.914 -0.094 0.000 2.531 379 V HA 0.595 4.715 4.120 0.000 0.000 0.301 379 V C -0.267 175.696 176.094 -0.218 0.000 1.034 379 V CA -0.346 61.837 62.300 -0.195 0.000 0.865 379 V CB 1.558 33.257 31.823 -0.207 0.000 0.995 379 V HN 1.025 nan 8.190 nan 0.000 0.424 380 E N 2.499 122.503 120.200 -0.326 0.000 2.433 380 E HA 0.587 4.937 4.350 0.000 0.000 0.273 380 E C -1.809 174.537 176.600 -0.423 0.000 0.950 380 E CA -0.772 55.433 56.400 -0.326 0.000 0.796 380 E CB 2.721 32.418 29.700 -0.004 0.000 1.330 380 E HN 0.545 nan 8.360 nan 0.000 0.455 381 W N 0.947 122.065 121.300 -0.302 0.000 2.864 381 W HA 0.392 5.052 4.660 0.000 0.000 0.343 381 W C -0.345 176.213 176.519 0.064 0.000 1.109 381 W CA -0.268 57.015 57.345 -0.103 0.000 1.192 381 W CB 1.683 31.085 29.460 -0.096 0.000 1.426 381 W HN 0.481 nan 8.180 nan 0.000 0.529 382 E N 0.008 120.439 120.200 0.385 0.000 2.437 382 E HA 0.714 5.064 4.350 0.000 0.000 0.280 382 E C -1.667 175.089 176.600 0.261 0.000 1.044 382 E CA -1.138 55.428 56.400 0.276 0.000 0.826 382 E CB 1.992 31.795 29.700 0.172 0.000 1.358 382 E HN 0.117 nan 8.360 nan 0.000 0.459 383 S N 0.898 116.679 115.700 0.136 0.000 2.603 383 S HA 0.327 4.797 4.470 0.000 0.000 0.274 383 S C -0.986 173.591 174.600 -0.039 0.000 1.168 383 S CA -0.456 57.725 58.200 -0.032 0.000 0.963 383 S CB 0.361 63.431 63.200 -0.217 0.000 1.078 383 S HN 0.680 nan 8.310 nan 0.000 0.477 384 N N 2.879 121.545 118.700 -0.057 0.000 2.740 384 N HA -0.190 4.550 4.740 0.000 0.000 0.248 384 N C 0.874 176.385 175.510 0.001 0.000 1.062 384 N CA 1.508 54.537 53.050 -0.035 0.000 0.704 384 N CB -1.687 36.770 38.487 -0.049 0.000 0.968 384 N HN 1.645 nan 8.380 nan 0.000 0.547 385 G N -1.615 107.199 108.800 0.023 0.000 2.189 385 G HA2 -0.361 3.600 3.960 0.000 0.000 0.267 385 G HA3 -0.361 3.600 3.960 0.000 0.000 0.267 385 G C -0.112 174.817 174.900 0.048 0.000 0.975 385 G CA 0.753 45.875 45.100 0.037 0.000 0.644 385 G HN 0.470 nan 8.290 nan 0.000 0.537 386 Q N 0.719 120.550 119.800 0.052 0.000 2.256 386 Q HA 0.425 4.765 4.340 0.000 0.000 0.257 386 Q C -2.328 173.737 176.000 0.107 0.000 0.936 386 Q CA -1.975 53.868 55.803 0.067 0.000 0.903 386 Q CB 2.177 30.947 28.738 0.053 0.000 1.263 386 Q HN 0.305 nan 8.270 nan 0.000 0.440 387 P HA 0.071 nan 4.420 nan 0.000 0.271 387 P C -0.593 176.826 177.300 0.197 0.000 1.220 387 P CA -0.097 63.103 63.100 0.167 0.000 0.768 387 P CB 0.963 32.750 31.700 0.146 0.000 0.848 388 E N 3.374 123.740 120.200 0.276 0.000 2.109 388 E HA 0.160 4.510 4.350 0.000 0.000 0.278 388 E C 0.382 177.190 176.600 0.347 0.000 0.954 388 E CA -0.482 56.088 56.400 0.282 0.000 0.779 388 E CB 0.718 30.614 29.700 0.326 0.000 1.093 388 E HN 0.331 nan 8.360 nan 0.000 0.401 389 N N 1.640 120.463 118.700 0.204 0.000 2.336 389 N HA -0.056 4.684 4.740 0.000 0.000 0.189 389 N C 0.310 175.780 175.510 -0.066 0.000 1.113 389 N CA 0.146 53.251 53.050 0.092 0.000 0.858 389 N CB 0.109 38.609 38.487 0.021 0.000 0.970 389 N HN 0.265 nan 8.380 nan 0.000 0.471 390 N N 1.088 119.799 118.700 0.019 0.000 3.303 390 N HA 0.010 4.751 4.740 0.000 0.000 0.304 390 N C -1.283 174.201 175.510 -0.043 0.000 1.302 390 N CA -0.245 52.772 53.050 -0.054 0.000 1.213 390 N CB -0.523 37.940 38.487 -0.041 0.000 1.481 390 N HN 0.207 nan 8.380 nan 0.000 0.546 391 Y N -1.646 118.619 120.300 -0.060 0.000 2.609 391 Y HA 0.729 5.279 4.550 0.000 0.000 0.342 391 Y C -1.077 174.834 175.900 0.018 0.000 1.058 391 Y CA -1.261 56.799 58.100 -0.067 0.000 1.055 391 Y CB 1.192 39.619 38.460 -0.055 0.000 1.292 391 Y HN -0.272 nan 8.280 nan 0.000 0.476 392 K N 1.373 121.925 120.400 0.253 0.000 2.468 392 K HA 0.555 4.875 4.320 0.000 0.000 0.252 392 K C -1.546 175.231 176.600 0.296 0.000 0.932 392 K CA -0.713 55.681 56.287 0.178 0.000 0.794 392 K CB 2.313 34.857 32.500 0.073 0.000 1.241 392 K HN 0.930 nan 8.250 nan 0.000 0.428 393 T N 1.368 116.083 114.554 0.268 0.000 2.824 393 T HA 0.298 4.649 4.350 0.000 0.000 0.282 393 T C -0.036 174.763 174.700 0.165 0.000 0.993 393 T CA -0.647 61.601 62.100 0.247 0.000 0.967 393 T CB 1.368 70.389 68.868 0.256 0.000 0.960 393 T HN 0.650 nan 8.240 nan 0.000 0.441 394 T N 2.226 116.879 114.554 0.166 0.000 2.898 394 T HA 0.397 4.747 4.350 0.000 0.000 0.301 394 T C -2.319 172.431 174.700 0.084 0.000 1.049 394 T CA -1.395 60.777 62.100 0.120 0.000 1.095 394 T CB 0.152 69.107 68.868 0.145 0.000 0.976 394 T HN 0.270 nan 8.240 nan 0.000 0.539 395 P HA 0.316 nan 4.420 nan 0.000 0.274 395 P C -2.735 174.562 177.300 -0.005 0.000 1.246 395 P CA -1.727 61.389 63.100 0.025 0.000 0.795 395 P CB -0.816 30.894 31.700 0.017 0.000 1.006 396 P HA 0.071 nan 4.420 nan 0.000 0.268 396 P C -0.639 176.637 177.300 -0.041 0.000 1.204 396 P CA 0.360 63.438 63.100 -0.037 0.000 0.768 396 P CB 0.298 31.918 31.700 -0.135 0.000 0.842 397 V N 4.711 124.487 119.914 -0.230 0.000 2.459 397 V HA 0.226 4.346 4.120 0.000 0.000 0.295 397 V C 0.111 176.138 176.094 -0.113 0.000 1.029 397 V CA -0.900 61.255 62.300 -0.240 0.000 0.874 397 V CB 1.658 33.135 31.823 -0.577 0.000 0.985 397 V HN 0.365 nan 8.190 nan 0.000 0.438 398 L N 4.333 125.536 121.223 -0.034 0.000 2.369 398 L HA 0.380 4.721 4.340 0.000 0.000 0.279 398 L C 0.160 176.970 176.870 -0.100 0.000 1.108 398 L CA 0.666 55.327 54.840 -0.300 0.000 0.852 398 L CB 0.246 42.137 42.059 -0.280 0.000 1.169 398 L HN 0.666 nan 8.230 nan 0.000 0.452 399 D N 1.652 122.006 120.400 -0.077 0.000 2.383 399 D HA 0.121 4.762 4.640 0.000 0.000 0.248 399 D C 0.990 177.268 176.300 -0.036 0.000 1.170 399 D CA 0.464 54.504 54.000 0.067 0.000 0.977 399 D CB 1.664 42.527 40.800 0.106 0.000 1.120 399 D HN 0.686 nan 8.370 nan 0.000 0.481 400 S N -0.030 115.662 115.700 -0.013 0.000 2.547 400 S HA -0.151 4.319 4.470 0.000 0.000 0.235 400 S C 0.762 175.332 174.600 -0.050 0.000 0.980 400 S CA 0.604 58.785 58.200 -0.031 0.000 0.941 400 S CB -0.128 63.061 63.200 -0.018 0.000 0.763 400 S HN 0.538 nan 8.310 nan 0.000 0.532 401 D N -0.247 120.117 120.400 -0.061 0.000 2.402 401 D HA 0.286 4.926 4.640 0.000 0.000 0.216 401 D C 1.268 177.508 176.300 -0.100 0.000 1.128 401 D CA 0.309 54.270 54.000 -0.066 0.000 0.833 401 D CB -0.421 40.352 40.800 -0.046 0.000 0.971 401 D HN 0.453 nan 8.370 nan 0.000 0.503 402 G N 0.221 108.936 108.800 -0.140 0.000 2.157 402 G HA2 -0.265 3.696 3.960 0.000 0.000 0.248 402 G HA3 -0.265 3.696 3.960 0.000 0.000 0.248 402 G C 0.370 175.130 174.900 -0.232 0.000 0.979 402 G CA 0.502 45.483 45.100 -0.198 0.000 0.650 402 G HN 0.866 nan 8.290 nan 0.000 0.529 403 S N -0.853 114.728 115.700 -0.198 0.000 2.747 403 S HA 0.892 5.362 4.470 0.000 0.000 0.300 403 S C -0.343 174.026 174.600 -0.385 0.000 1.121 403 S CA -0.907 57.212 58.200 -0.136 0.000 0.995 403 S CB 1.998 65.183 63.200 -0.026 0.000 1.113 403 S HN 0.449 nan 8.310 nan 0.000 0.547 404 F N 0.641 120.381 119.950 -0.351 0.000 2.523 404 F HA 0.782 5.309 4.527 0.000 0.000 0.329 404 F C -0.188 175.137 175.800 -0.792 0.000 1.061 404 F CA -0.934 56.675 58.000 -0.652 0.000 0.967 404 F CB 1.878 40.260 39.000 -1.030 0.000 1.218 404 F HN 0.773 nan 8.300 nan 0.000 0.480 405 F N 1.580 121.356 119.950 -0.290 0.000 2.662 405 F HA 0.883 5.411 4.527 0.000 0.000 0.312 405 F C -2.111 173.772 175.800 0.138 0.000 1.113 405 F CA -1.485 56.494 58.000 -0.036 0.000 0.951 405 F CB 1.447 40.424 39.000 -0.038 0.000 1.344 405 F HN 0.415 nan 8.300 nan 0.000 0.462 406 L N 0.009 121.382 121.223 0.250 0.000 2.720 406 L HA 0.738 5.078 4.340 0.000 0.000 0.261 406 L C -2.382 174.591 176.870 0.171 0.000 1.046 406 L CA -1.459 53.459 54.840 0.128 0.000 0.886 406 L CB 1.455 43.616 42.059 0.170 0.000 1.493 406 L HN 0.763 nan 8.230 nan 0.000 0.407 407 Y N -0.579 119.859 120.300 0.230 0.000 2.477 407 Y HA 0.783 5.333 4.550 0.000 0.000 0.347 407 Y C -0.086 175.928 175.900 0.189 0.000 0.981 407 Y CA -0.381 57.851 58.100 0.221 0.000 1.033 407 Y CB 2.575 41.169 38.460 0.224 0.000 1.245 407 Y HN 0.812 nan 8.280 nan 0.000 0.455 408 S N 3.117 119.051 115.700 0.390 0.000 2.532 408 S HA 0.542 5.013 4.470 0.000 0.000 0.299 408 S C -1.362 173.509 174.600 0.452 0.000 1.105 408 S CA -0.807 57.633 58.200 0.401 0.000 1.018 408 S CB 0.727 64.150 63.200 0.372 0.000 1.021 408 S HN 0.620 nan 8.310 nan 0.000 0.483 409 K N 4.288 124.871 120.400 0.305 0.000 2.413 409 K HA 0.553 4.873 4.320 0.000 0.000 0.257 409 K C -1.586 174.947 176.600 -0.110 0.000 0.946 409 K CA -0.790 55.550 56.287 0.087 0.000 0.823 409 K CB 1.130 33.654 32.500 0.040 0.000 1.109 409 K HN 0.528 nan 8.250 nan 0.000 0.427 410 L N 3.477 124.382 121.223 -0.530 0.000 2.307 410 L HA 0.471 4.811 4.340 0.000 0.000 0.284 410 L C -1.066 175.509 176.870 -0.491 0.000 1.023 410 L CA 0.275 54.685 54.840 -0.716 0.000 0.810 410 L CB 1.912 43.036 42.059 -1.559 0.000 1.231 410 L HN 0.604 nan 8.230 nan 0.000 0.423 411 T N 5.488 119.854 114.554 -0.313 0.000 2.758 411 T HA 0.665 5.015 4.350 0.000 0.000 0.285 411 T C -0.347 174.219 174.700 -0.224 0.000 0.981 411 T CA -0.369 61.584 62.100 -0.245 0.000 0.965 411 T CB 1.026 69.803 68.868 -0.152 0.000 0.927 411 T HN 0.587 nan 8.240 nan 0.000 0.448 412 V N -0.105 119.663 119.914 -0.244 0.000 3.158 412 V HA 0.698 4.818 4.120 0.000 0.000 0.311 412 V C -0.876 175.170 176.094 -0.079 0.000 1.181 412 V CA -1.393 60.807 62.300 -0.166 0.000 1.054 412 V CB 1.831 33.487 31.823 -0.278 0.000 1.085 412 V HN 0.503 nan 8.190 nan 0.000 0.446 413 D N 1.241 121.642 120.400 0.002 0.000 2.351 413 D HA 0.210 4.850 4.640 0.000 0.000 0.251 413 D C 0.938 177.285 176.300 0.078 0.000 1.137 413 D CA 0.114 54.135 54.000 0.035 0.000 0.879 413 D CB 1.719 42.552 40.800 0.056 0.000 1.181 413 D HN 0.818 nan 8.370 nan 0.000 0.448 414 K N 1.705 122.147 120.400 0.069 0.000 2.127 414 K HA -0.255 4.065 4.320 0.000 0.000 0.208 414 K C 1.621 178.321 176.600 0.165 0.000 1.047 414 K CA 1.797 58.159 56.287 0.124 0.000 0.927 414 K CB 0.092 32.645 32.500 0.088 0.000 0.716 414 K HN 0.451 nan 8.250 nan 0.000 0.450 415 S N 0.865 116.635 115.700 0.117 0.000 2.359 415 S HA -0.239 4.231 4.470 0.000 0.000 0.222 415 S C 1.905 176.588 174.600 0.137 0.000 1.038 415 S CA 1.324 59.586 58.200 0.103 0.000 1.051 415 S CB -0.672 62.574 63.200 0.076 0.000 0.944 415 S HN 0.412 nan 8.310 nan 0.000 0.433 416 R N 0.189 120.798 120.500 0.183 0.000 2.115 416 R HA -0.158 4.183 4.340 0.000 0.000 0.239 416 R C 2.285 178.793 176.300 0.347 0.000 1.133 416 R CA 1.855 58.117 56.100 0.269 0.000 0.935 416 R CB -0.764 29.772 30.300 0.393 0.000 0.853 416 R HN 0.730 nan 8.270 nan 0.000 0.433 417 W N 2.131 123.540 121.300 0.182 0.000 2.335 417 W HA -0.273 4.387 4.660 0.001 0.000 0.311 417 W C 1.909 178.499 176.519 0.119 0.000 1.213 417 W CA 1.598 59.042 57.345 0.165 0.000 1.274 417 W CB -0.174 29.304 29.460 0.030 0.000 1.148 417 W HN 0.187 nan 8.180 nan 0.000 0.498 418 Q N 0.663 120.478 119.800 0.025 0.000 2.096 418 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 418 Q C 2.317 178.242 176.000 -0.125 0.000 0.982 418 Q CA 2.467 58.218 55.803 -0.087 0.000 0.850 418 Q CB -0.645 28.118 28.738 0.041 0.000 0.901 418 Q HN 0.401 nan 8.270 nan 0.000 0.422 419 Q N -1.463 118.308 119.800 -0.048 0.000 2.561 419 Q HA 0.003 4.343 4.340 0.000 0.000 0.217 419 Q C 0.834 176.782 176.000 -0.087 0.000 0.980 419 Q CA 0.628 56.404 55.803 -0.046 0.000 0.927 419 Q CB 0.097 28.835 28.738 -0.000 0.000 0.980 419 Q HN 0.603 nan 8.270 nan 0.000 0.525 420 G N 0.688 109.391 108.800 -0.160 0.000 2.176 420 G HA2 -0.291 3.670 3.960 0.000 0.000 0.253 420 G HA3 -0.291 3.670 3.960 0.000 0.000 0.253 420 G C -0.165 174.663 174.900 -0.120 0.000 0.979 420 G CA 0.002 44.994 45.100 -0.180 0.000 0.641 420 G HN 0.399 nan 8.290 nan 0.000 0.530 421 N N -0.326 118.333 118.700 -0.068 0.000 2.345 421 N HA 0.320 5.060 4.740 0.000 0.000 0.243 421 N C 0.387 175.809 175.510 -0.146 0.000 1.246 421 N CA 0.816 53.788 53.050 -0.130 0.000 0.863 421 N CB 0.767 39.148 38.487 -0.176 0.000 1.096 421 N HN 0.217 nan 8.380 nan 0.000 0.446 422 V N 3.510 123.281 119.914 -0.239 0.000 2.370 422 V HA 0.396 4.516 4.120 0.000 0.000 0.279 422 V C -0.434 175.522 176.094 -0.230 0.000 1.029 422 V CA -0.365 61.872 62.300 -0.105 0.000 0.870 422 V CB -0.116 31.684 31.823 -0.038 0.000 0.984 422 V HN 0.440 nan 8.190 nan 0.000 0.451 423 F N 1.795 121.870 119.950 0.209 0.000 2.522 423 F HA 0.726 5.253 4.527 0.000 0.000 0.324 423 F C 0.593 176.562 175.800 0.282 0.000 1.077 423 F CA -0.330 57.831 58.000 0.268 0.000 0.944 423 F CB 2.304 41.499 39.000 0.326 0.000 1.175 423 F HN 0.387 nan 8.300 nan 0.000 0.468 424 S N 0.545 116.522 115.700 0.461 0.000 2.549 424 S HA 0.434 4.904 4.470 0.000 0.000 0.280 424 S C -1.629 172.942 174.600 -0.048 0.000 1.109 424 S CA -0.664 57.656 58.200 0.199 0.000 0.905 424 S CB 1.960 65.213 63.200 0.089 0.000 1.081 424 S HN 0.762 nan 8.310 nan 0.000 0.477 425 c N 3.456 121.803 118.600 -0.422 0.000 2.251 425 c HA 0.683 5.254 4.570 0.000 0.000 0.323 425 c C 0.076 173.835 174.090 -0.552 0.000 1.241 425 c CA -0.396 55.397 56.329 -0.894 0.000 1.601 425 c CB -1.234 40.661 42.510 -1.025 0.000 2.251 425 c HN 0.810 nan 8.230 nan 0.000 0.488 426 S N 4.387 119.796 115.700 -0.485 0.000 2.457 426 S HA 0.615 5.086 4.470 0.000 0.000 0.289 426 S C -0.412 173.944 174.600 -0.407 0.000 1.163 426 S CA -0.505 57.449 58.200 -0.410 0.000 1.078 426 S CB 1.262 64.370 63.200 -0.154 0.000 0.987 426 S HN 0.663 nan 8.310 nan 0.000 0.482 427 V N 4.652 124.284 119.914 -0.470 0.000 2.604 427 V HA 0.490 4.611 4.120 0.000 0.000 0.305 427 V C -0.417 175.540 176.094 -0.228 0.000 1.043 427 V CA -0.548 61.550 62.300 -0.336 0.000 0.888 427 V CB 1.802 33.414 31.823 -0.351 0.000 0.995 427 V HN 0.861 nan 8.190 nan 0.000 0.429 428 M N 4.329 123.877 119.600 -0.087 0.000 2.190 428 M HA 0.581 5.062 4.480 0.000 0.000 0.312 428 M C -1.186 175.130 176.300 0.025 0.000 0.990 428 M CA -0.347 54.982 55.300 0.047 0.000 0.927 428 M CB 1.538 34.197 32.600 0.099 0.000 1.571 428 M HN 0.906 nan 8.290 nan 0.000 0.427 429 H N 0.468 119.498 119.070 -0.068 0.000 3.085 429 H HA 0.151 4.707 4.556 0.000 0.000 0.356 429 H C 0.225 175.495 175.328 -0.096 0.000 1.178 429 H CA -0.443 55.535 56.048 -0.116 0.000 1.214 429 H CB 1.499 31.167 29.762 -0.157 0.000 1.881 429 H HN 0.784 nan 8.280 nan 0.000 0.538 430 E N 2.687 122.532 120.200 -0.591 0.000 2.160 430 E HA -0.173 4.177 4.350 0.000 0.000 0.195 430 E C 1.232 177.862 176.600 0.051 0.000 0.991 430 E CA 1.348 57.471 56.400 -0.462 0.000 0.810 430 E CB -0.020 29.429 29.700 -0.418 0.000 0.742 430 E HN 0.463 nan 8.360 nan 0.000 0.466 431 A N 0.955 123.903 122.820 0.213 0.000 2.208 431 A HA 0.187 4.507 4.320 0.000 0.000 0.209 431 A C 1.065 178.808 177.584 0.265 0.000 1.161 431 A CA -0.042 52.180 52.037 0.308 0.000 0.782 431 A CB -0.247 18.991 19.000 0.397 0.000 0.816 431 A HN 0.171 nan 8.150 nan 0.000 0.477 432 L N -0.514 120.870 121.223 0.270 0.000 2.439 432 L HA 0.214 4.554 4.340 0.000 0.000 0.261 432 L C 0.678 177.673 176.870 0.208 0.000 1.153 432 L CA -0.829 54.128 54.840 0.196 0.000 0.808 432 L CB 0.463 42.613 42.059 0.152 0.000 1.126 432 L HN 0.467 nan 8.230 nan 0.000 0.460 433 H N 3.467 122.590 119.070 0.088 0.000 2.975 433 H HA 0.026 4.582 4.556 0.000 0.000 0.303 433 H C 0.338 175.698 175.328 0.054 0.000 1.023 433 H CA 0.293 56.376 56.048 0.058 0.000 1.473 433 H CB 0.096 29.881 29.762 0.037 0.000 1.498 433 H HN 0.537 nan 8.280 nan 0.000 0.549 434 N N 3.710 122.142 118.700 -0.446 0.000 2.800 434 N HA -0.260 4.480 4.740 0.000 0.000 0.250 434 N C -0.409 175.017 175.510 -0.140 0.000 1.078 434 N CA 1.410 54.208 53.050 -0.419 0.000 0.804 434 N CB -1.987 36.276 38.487 -0.373 0.000 1.135 434 N HN 1.037 nan 8.380 nan 0.000 0.565 435 H N -3.928 115.148 119.070 0.010 0.000 2.921 435 H HA -0.261 4.295 4.556 0.000 0.000 0.281 435 H C -0.409 175.011 175.328 0.154 0.000 1.165 435 H CA 1.399 57.486 56.048 0.064 0.000 1.151 435 H CB -1.321 28.462 29.762 0.034 0.000 1.311 435 H HN 0.541 nan 8.280 nan 0.000 0.361 436 Y N -0.472 119.868 120.300 0.067 0.000 2.597 436 Y HA 0.561 5.111 4.550 0.000 0.000 0.340 436 Y C -0.534 175.374 175.900 0.014 0.000 1.097 436 Y CA -0.177 57.936 58.100 0.022 0.000 1.037 436 Y CB 2.682 41.141 38.460 -0.001 0.000 1.305 436 Y HN 0.111 nan 8.280 nan 0.000 0.463 437 T N 3.579 117.802 114.554 -0.553 0.000 3.128 437 T HA 0.337 4.687 4.350 0.000 0.000 0.363 437 T C -2.098 172.230 174.700 -0.620 0.000 1.610 437 T CA -0.585 61.283 62.100 -0.387 0.000 1.126 437 T CB 1.221 69.963 68.868 -0.210 0.000 1.416 437 T HN 0.698 nan 8.240 nan 0.000 0.480 438 Q N 1.879 121.459 119.800 -0.366 0.000 2.375 438 Q HA 0.667 5.007 4.340 0.000 0.000 0.271 438 Q C -1.504 174.391 176.000 -0.174 0.000 1.074 438 Q CA -1.068 54.557 55.803 -0.297 0.000 0.808 438 Q CB 2.257 30.902 28.738 -0.155 0.000 1.327 438 Q HN 0.279 nan 8.270 nan 0.000 0.441 439 K N 0.937 121.234 120.400 -0.173 0.000 2.463 439 K HA 0.349 4.669 4.320 0.000 0.000 0.255 439 K C -1.159 175.425 176.600 -0.027 0.000 0.942 439 K CA -0.310 55.921 56.287 -0.093 0.000 0.814 439 K CB 1.786 34.216 32.500 -0.116 0.000 1.122 439 K HN 0.627 nan 8.250 nan 0.000 0.425 440 S N 2.528 118.254 115.700 0.043 0.000 2.610 440 S HA 0.671 5.141 4.470 0.000 0.000 0.273 440 S C -0.664 174.051 174.600 0.191 0.000 1.274 440 S CA -0.852 57.418 58.200 0.117 0.000 1.023 440 S CB 1.119 64.375 63.200 0.094 0.000 0.962 440 S HN 0.398 nan 8.310 nan 0.000 0.523 441 L N 2.064 123.468 121.223 0.302 0.000 2.482 441 L HA 0.701 5.042 4.340 0.000 0.000 0.269 441 L C -0.468 176.715 176.870 0.522 0.000 0.967 441 L CA 0.475 55.562 54.840 0.412 0.000 0.851 441 L CB 1.369 43.712 42.059 0.474 0.000 1.242 441 L HN 1.191 nan 8.230 nan 0.000 0.404 442 S N 3.338 119.259 115.700 0.369 0.000 2.714 442 S HA 0.773 5.244 4.470 0.000 0.000 0.280 442 S C -1.346 173.186 174.600 -0.113 0.000 1.200 442 S CA -0.942 57.295 58.200 0.062 0.000 0.900 442 S CB 0.645 63.861 63.200 0.028 0.000 1.235 442 S HN 0.369 nan 8.310 nan 0.000 0.512 443 L N 0.000 121.044 121.223 -0.298 0.000 2.949 443 L HA 0.000 4.340 4.340 0.000 0.000 0.249 443 L CA 0.000 54.714 54.840 -0.210 0.000 0.813 443 L CB 0.000 41.857 42.059 -0.336 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502