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 1dn2_1_A DATA FIRST_RESID 237 DATA SEQUENCE GPSVFLFPPK PKDTLMISRT PEVTcVVVDV SHENPEVKFN 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 3.889 3.960 -0.119 0.000 0.244 237 G C 0.000 174.889 174.900 -0.018 0.000 0.946 237 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 238 P HA 0.495 nan 4.420 nan 0.000 0.270 238 P C -0.303 176.955 177.300 -0.070 0.000 1.223 238 P CA -0.100 62.981 63.100 -0.032 0.000 0.785 238 P CB 1.018 32.691 31.700 -0.045 0.000 0.923 239 S N -0.208 115.440 115.700 -0.087 0.000 2.542 239 S HA 0.602 5.001 4.470 -0.119 0.000 0.293 239 S C -0.795 173.602 174.600 -0.339 0.000 1.089 239 S CA -0.612 57.457 58.200 -0.219 0.000 0.961 239 S CB 1.448 64.540 63.200 -0.181 0.000 1.062 239 S HN 0.125 nan 8.310 nan 0.000 0.483 240 V N 2.521 122.102 119.914 -0.555 0.000 2.680 240 V HA 0.658 4.707 4.120 -0.119 0.000 0.309 240 V C -1.553 174.053 176.094 -0.813 0.000 1.052 240 V CA -0.624 61.393 62.300 -0.472 0.000 0.908 240 V CB 1.332 33.003 31.823 -0.252 0.000 1.001 240 V HN 0.807 nan 8.190 nan 0.000 0.431 241 F N 4.064 124.007 119.950 -0.013 0.000 2.562 241 F HA 0.600 5.052 4.527 -0.125 0.000 0.319 241 F C -0.571 175.046 175.800 -0.305 0.000 1.154 241 F CA -0.675 57.209 58.000 -0.193 0.000 0.931 241 F CB 1.809 40.734 39.000 -0.125 0.000 1.198 241 F HN 0.256 nan 8.300 nan 0.000 0.444 242 L N 4.969 126.038 121.223 -0.255 0.000 2.265 242 L HA 0.621 4.889 4.340 -0.119 0.000 0.289 242 L C -1.390 175.300 176.870 -0.299 0.000 1.033 242 L CA -0.614 54.143 54.840 -0.138 0.000 0.814 242 L CB 0.066 42.113 42.059 -0.021 0.000 1.203 242 L HN 0.349 nan 8.230 nan 0.000 0.423 243 F N 6.472 126.507 119.950 0.140 0.000 2.450 243 F HA 0.655 5.152 4.527 -0.049 0.000 0.332 243 F C -1.835 173.978 175.800 0.022 0.000 1.093 243 F CA -1.861 56.186 58.000 0.079 0.000 1.003 243 F CB 1.124 40.149 39.000 0.041 0.000 1.151 243 F HN 0.429 nan 8.300 nan 0.000 0.474 244 P HA 0.236 nan 4.420 nan 0.000 0.276 244 P C -2.720 174.400 177.300 -0.300 0.000 1.261 244 P CA -1.555 61.483 63.100 -0.104 0.000 0.800 244 P CB 0.591 32.326 31.700 0.058 0.000 1.066 245 P HA 0.163 nan 4.420 nan 0.000 0.274 245 P C -0.255 176.798 177.300 -0.412 0.000 1.246 245 P CA -0.223 62.544 63.100 -0.555 0.000 0.795 245 P CB 0.497 31.728 31.700 -0.781 0.000 1.006 246 K N 1.657 121.887 120.400 -0.284 0.000 2.355 246 K HA 0.103 4.352 4.320 -0.119 0.000 0.270 246 K C -1.694 174.791 176.600 -0.191 0.000 1.003 246 K CA -1.422 54.752 56.287 -0.188 0.000 0.957 246 K CB -0.444 31.975 32.500 -0.136 0.000 0.939 246 K HN 0.248 nan 8.250 nan 0.000 0.482 247 P HA -0.141 nan 4.420 nan 0.000 0.215 247 P C 0.859 178.113 177.300 -0.076 0.000 1.157 247 P CA 1.497 64.540 63.100 -0.096 0.000 0.868 247 P CB 0.266 31.930 31.700 -0.060 0.000 0.788 248 K N -0.767 119.601 120.400 -0.053 0.000 2.147 248 K HA -0.145 4.103 4.320 -0.119 0.000 0.205 248 K C 1.404 177.994 176.600 -0.017 0.000 1.049 248 K CA 1.396 57.672 56.287 -0.018 0.000 0.936 248 K CB -0.461 32.035 32.500 -0.007 0.000 0.722 248 K HN 0.161 nan 8.250 nan 0.000 0.446 249 D N -0.463 119.893 120.400 -0.073 0.000 2.224 249 D HA -0.098 4.471 4.640 -0.119 0.000 0.205 249 D C 1.937 178.175 176.300 -0.102 0.000 0.965 249 D CA 1.432 55.377 54.000 -0.092 0.000 0.852 249 D CB -0.136 40.557 40.800 -0.179 0.000 0.947 249 D HN 0.339 nan 8.370 nan 0.000 0.494 250 T N -1.675 112.806 114.554 -0.122 0.000 3.035 250 T HA 0.061 4.340 4.350 -0.119 0.000 0.259 250 T C 2.082 176.900 174.700 0.198 0.000 1.078 250 T CA 0.267 62.332 62.100 -0.058 0.000 1.132 250 T CB -0.298 68.484 68.868 -0.144 0.000 0.900 250 T HN 0.094 nan 8.240 nan 0.000 0.480 251 L N -0.443 120.852 121.223 0.119 0.000 2.375 251 L HA 0.411 4.679 4.340 -0.119 0.000 0.215 251 L C 1.104 178.147 176.870 0.288 0.000 1.108 251 L CA 0.302 55.255 54.840 0.188 0.000 0.830 251 L CB -0.287 41.798 42.059 0.043 0.000 0.959 251 L HN 0.225 nan 8.230 nan 0.000 0.457 252 M N -0.058 119.648 119.600 0.177 0.000 2.149 252 M HA 0.151 4.560 4.480 -0.119 0.000 0.342 252 M C 0.635 176.950 176.300 0.025 0.000 1.068 252 M CA -0.339 55.004 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 -0.084 nan 8.290 nan 0.000 0.439 253 I N 2.302 122.773 120.570 -0.165 0.000 2.830 253 I HA -0.154 3.944 4.170 -0.119 0.000 0.263 253 I C 1.975 177.999 176.117 -0.156 0.000 1.230 253 I CA 1.499 62.578 61.300 -0.369 0.000 1.480 253 I CB 0.112 37.925 38.000 -0.311 0.000 1.095 253 I HN 0.768 nan 8.210 nan 0.000 0.455 254 S N -0.241 115.421 115.700 -0.064 0.000 2.593 254 S HA 0.218 4.617 4.470 -0.119 0.000 0.217 254 S C 0.922 175.533 174.600 0.018 0.000 0.966 254 S CA -0.382 57.801 58.200 -0.029 0.000 0.914 254 S CB -0.192 62.982 63.200 -0.043 0.000 0.776 254 S HN 0.304 nan 8.310 nan 0.000 0.523 255 R N 0.011 120.563 120.500 0.086 0.000 2.919 255 R HA 0.565 4.834 4.340 -0.119 0.000 0.260 255 R C -1.087 175.277 176.300 0.107 0.000 1.067 255 R CA -0.645 55.501 56.100 0.077 0.000 1.003 255 R CB 1.337 31.663 30.300 0.044 0.000 1.192 255 R HN 0.032 nan 8.270 nan 0.000 0.488 256 T N 3.723 118.265 114.554 -0.019 0.000 2.912 256 T HA 0.278 4.556 4.350 -0.119 0.000 0.326 256 T C -2.335 172.242 174.700 -0.204 0.000 1.080 256 T CA -1.292 60.748 62.100 -0.100 0.000 1.000 256 T CB 1.305 70.132 68.868 -0.068 0.000 1.008 256 T HN 0.363 nan 8.240 nan 0.000 0.473 257 P HA 0.289 nan 4.420 nan 0.000 0.275 257 P C -0.713 176.380 177.300 -0.346 0.000 1.228 257 P CA -0.316 62.555 63.100 -0.382 0.000 0.786 257 P CB 0.970 32.358 31.700 -0.522 0.000 0.927 258 E N 0.259 120.248 120.200 -0.353 0.000 2.372 258 E HA 0.464 4.743 4.350 -0.119 0.000 0.279 258 E C -1.478 174.927 176.600 -0.325 0.000 0.946 258 E CA -1.159 55.046 56.400 -0.325 0.000 0.769 258 E CB 1.369 30.921 29.700 -0.247 0.000 1.230 258 E HN 0.028 nan 8.360 nan 0.000 0.442 259 V N 1.639 121.364 119.914 -0.315 0.000 2.481 259 V HA 0.415 4.463 4.120 -0.119 0.000 0.286 259 V C -0.282 175.824 176.094 0.020 0.000 1.042 259 V CA -0.317 61.892 62.300 -0.153 0.000 0.928 259 V CB 1.613 33.368 31.823 -0.113 0.000 0.986 259 V HN 0.795 nan 8.190 nan 0.000 0.462 260 T N 3.295 117.959 114.554 0.184 0.000 2.791 260 T HA 0.224 4.503 4.350 -0.119 0.000 0.288 260 T C -0.492 174.464 174.700 0.426 0.000 0.999 260 T CA -0.242 62.015 62.100 0.262 0.000 0.952 260 T CB 0.954 69.921 68.868 0.167 0.000 0.938 260 T HN 0.746 nan 8.240 nan 0.000 0.444 261 c N 5.565 124.433 118.600 0.447 0.000 2.200 261 c HA 0.594 5.093 4.570 -0.119 0.000 0.328 261 c C 0.162 174.448 174.090 0.326 0.000 1.148 261 c CA -0.377 56.148 56.329 0.327 0.000 1.624 261 c CB -1.727 40.875 42.510 0.153 0.000 2.167 261 c HN 0.728 nan 8.230 nan 0.000 0.484 262 V N 7.414 127.552 119.914 0.373 0.000 2.407 262 V HA 0.397 4.446 4.120 -0.119 0.000 0.278 262 V C 0.042 176.315 176.094 0.298 0.000 1.037 262 V CA -0.276 62.243 62.300 0.364 0.000 0.900 262 V CB 1.460 33.576 31.823 0.490 0.000 0.983 262 V HN 0.639 nan 8.190 nan 0.000 0.459 263 V N 6.280 126.348 119.914 0.255 0.000 2.357 263 V HA 0.519 4.568 4.120 -0.119 0.000 0.284 263 V C 0.082 176.268 176.094 0.153 0.000 1.018 263 V CA -0.498 61.893 62.300 0.152 0.000 0.841 263 V CB 1.560 33.447 31.823 0.106 0.000 0.991 263 V HN 0.750 nan 8.190 nan 0.000 0.437 264 V N 0.843 120.842 119.914 0.141 0.000 3.193 264 V HA 0.717 4.765 4.120 -0.119 0.000 0.320 264 V C 0.265 176.417 176.094 0.096 0.000 1.112 264 V CA -0.800 61.591 62.300 0.153 0.000 1.026 264 V CB 1.467 33.430 31.823 0.233 0.000 1.128 264 V HN 0.771 nan 8.190 nan 0.000 0.452 265 D N -0.501 119.955 120.400 0.092 0.000 2.723 265 D HA -0.133 4.436 4.640 -0.119 0.000 0.236 265 D C -0.134 176.196 176.300 0.050 0.000 1.138 265 D CA 0.875 54.912 54.000 0.062 0.000 0.676 265 D CB -1.228 39.603 40.800 0.052 0.000 1.069 265 D HN 0.596 nan 8.370 nan 0.000 0.430 266 V N 0.718 120.674 119.914 0.070 0.000 2.583 266 V HA 0.308 4.357 4.120 -0.119 0.000 0.287 266 V C 1.143 177.271 176.094 0.058 0.000 1.051 266 V CA -0.166 62.182 62.300 0.081 0.000 1.010 266 V CB 1.731 33.641 31.823 0.144 0.000 0.988 266 V HN 0.380 nan 8.190 nan 0.000 0.478 267 S N 2.699 118.434 115.700 0.058 0.000 2.632 267 S HA 0.314 4.713 4.470 -0.119 0.000 0.271 267 S C 0.714 175.350 174.600 0.059 0.000 1.260 267 S CA -0.414 57.823 58.200 0.061 0.000 1.010 267 S CB 0.850 64.085 63.200 0.059 0.000 0.965 267 S HN 0.691 nan 8.310 nan 0.000 0.534 268 H N 0.793 119.808 119.070 -0.092 0.000 2.428 268 H HA 0.093 4.578 4.556 -0.118 0.000 0.296 268 H C 1.686 177.049 175.328 0.059 0.000 1.062 268 H CA 1.677 57.708 56.048 -0.028 0.000 1.350 268 H CB -0.195 29.499 29.762 -0.114 0.000 1.403 268 H HN 0.706 nan 8.280 nan 0.000 0.533 269 E N 0.189 120.474 120.200 0.141 0.000 2.110 269 E HA -0.045 4.233 4.350 -0.119 0.000 0.193 269 E C 0.048 176.691 176.600 0.072 0.000 0.988 269 E CA 0.929 57.382 56.400 0.088 0.000 0.804 269 E CB 0.160 29.893 29.700 0.055 0.000 0.745 269 E HN 0.325 nan 8.360 nan 0.000 0.458 270 N N 0.010 118.752 118.700 0.070 0.000 2.750 270 N HA 0.103 4.772 4.740 -0.119 0.000 0.253 270 N C -2.391 173.153 175.510 0.057 0.000 1.408 270 N CA -0.705 52.374 53.050 0.048 0.000 0.780 270 N CB 1.746 40.248 38.487 0.024 0.000 1.191 270 N HN 0.051 nan 8.380 nan 0.000 0.511 271 P HA 0.065 nan 4.420 nan 0.000 0.245 271 P C -0.332 176.965 177.300 -0.005 0.000 1.206 271 P CA 0.390 63.534 63.100 0.073 0.000 0.781 271 P CB 0.546 32.292 31.700 0.078 0.000 0.994 272 E N 0.383 120.578 120.200 -0.010 0.000 2.217 272 E HA 0.277 4.555 4.350 -0.119 0.000 0.279 272 E C -0.380 176.191 176.600 -0.047 0.000 1.068 272 E CA -0.032 56.355 56.400 -0.022 0.000 0.882 272 E CB 0.663 30.355 29.700 -0.013 0.000 1.039 272 E HN -0.075 nan 8.360 nan 0.000 0.418 273 V N 3.763 123.638 119.914 -0.064 0.000 2.540 273 V HA 0.307 4.356 4.120 -0.119 0.000 0.302 273 V C -0.115 175.846 176.094 -0.221 0.000 1.035 273 V CA -0.983 61.205 62.300 -0.187 0.000 0.873 273 V CB 1.782 33.438 31.823 -0.277 0.000 0.992 273 V HN 0.532 nan 8.190 nan 0.000 0.428 274 K N 3.692 123.933 120.400 -0.265 0.000 2.159 274 K HA 0.648 4.897 4.320 -0.119 0.000 0.266 274 K C -1.654 174.760 176.600 -0.310 0.000 0.975 274 K CA -0.397 55.798 56.287 -0.154 0.000 0.865 274 K CB 0.981 33.442 32.500 -0.064 0.000 1.087 274 K HN 0.480 nan 8.250 nan 0.000 0.446 275 F N 2.292 122.249 119.950 0.012 0.000 2.495 275 F HA 0.354 4.816 4.527 -0.109 0.000 0.327 275 F C -0.337 175.451 175.800 -0.021 0.000 1.103 275 F CA -0.798 57.185 58.000 -0.029 0.000 0.949 275 F CB 1.947 40.989 39.000 0.069 0.000 1.142 275 F HN 0.522 nan 8.300 nan 0.000 0.457 276 N N 2.495 121.225 118.700 0.050 0.000 2.448 276 N HA 0.347 5.015 4.740 -0.119 0.000 0.279 276 N C -1.770 173.606 175.510 -0.222 0.000 1.025 276 N CA -0.579 52.437 53.050 -0.055 0.000 0.898 276 N CB 1.163 39.672 38.487 0.036 0.000 1.303 276 N HN 0.450 nan 8.380 nan 0.000 0.495 277 W N 2.099 123.184 121.300 -0.360 0.000 2.512 277 W HA 0.528 5.109 4.660 -0.132 0.000 0.335 277 W C -0.596 175.545 176.519 -0.629 0.000 1.088 277 W CA -0.282 56.899 57.345 -0.274 0.000 1.236 277 W CB 0.813 30.203 29.460 -0.117 0.000 1.307 277 W HN 0.352 nan 8.180 nan 0.000 0.567 278 Y N 0.560 121.021 120.300 0.268 0.000 2.534 278 Y HA 0.605 5.084 4.550 -0.119 0.000 0.345 278 Y C -0.596 175.358 175.900 0.091 0.000 1.031 278 Y CA -1.470 56.701 58.100 0.118 0.000 1.022 278 Y CB 1.834 40.323 38.460 0.049 0.000 1.292 278 Y HN -0.051 nan 8.280 nan 0.000 0.459 279 V N 2.568 122.561 119.914 0.133 0.000 2.398 279 V HA 0.269 4.318 4.120 -0.119 0.000 0.282 279 V C -0.856 175.203 176.094 -0.058 0.000 1.014 279 V CA -1.104 61.143 62.300 -0.089 0.000 0.838 279 V CB 1.093 32.826 31.823 -0.151 0.000 1.018 279 V HN 0.955 nan 8.190 nan 0.000 0.432 280 D N 4.218 124.571 120.400 -0.079 0.000 2.800 280 D HA -0.189 4.380 4.640 -0.119 0.000 0.232 280 D C 1.333 177.629 176.300 -0.007 0.000 1.137 280 D CA 1.861 55.829 54.000 -0.053 0.000 0.718 280 D CB -1.088 39.673 40.800 -0.065 0.000 1.084 280 D HN 1.339 nan 8.370 nan 0.000 0.432 281 G N -2.145 106.671 108.800 0.028 0.000 2.336 281 G HA2 -0.355 3.534 3.960 -0.119 0.000 0.233 281 G HA3 -0.355 3.534 3.960 -0.119 0.000 0.233 281 G C 0.417 175.410 174.900 0.154 0.000 1.053 281 G CA 0.130 45.244 45.100 0.023 0.000 0.625 281 G HN 0.673 nan 8.290 nan 0.000 0.511 282 V N 2.359 122.357 119.914 0.141 0.000 2.439 282 V HA 0.395 4.444 4.120 -0.119 0.000 0.271 282 V C 0.814 177.014 176.094 0.177 0.000 1.040 282 V CA 0.043 62.432 62.300 0.148 0.000 1.002 282 V CB 1.373 33.239 31.823 0.072 0.000 1.000 282 V HN 0.491 nan 8.190 nan 0.000 0.477 283 E N 4.163 124.464 120.200 0.168 0.000 2.376 283 E HA 0.340 4.619 4.350 -0.119 0.000 0.266 283 E C -0.365 176.073 176.600 -0.270 0.000 1.009 283 E CA -0.384 55.901 56.400 -0.193 0.000 0.902 283 E CB 1.159 30.711 29.700 -0.247 0.000 0.972 283 E HN 0.665 nan 8.360 nan 0.000 0.439 284 V N 2.167 121.862 119.914 -0.366 0.000 2.919 284 V HA 0.438 4.487 4.120 -0.119 0.000 0.316 284 V C -0.457 175.328 176.094 -0.514 0.000 1.077 284 V CA -0.537 61.586 62.300 -0.295 0.000 0.977 284 V CB 1.721 33.489 31.823 -0.091 0.000 1.039 284 V HN 0.846 nan 8.190 nan 0.000 0.441 285 H N 1.292 120.346 119.070 -0.027 0.000 2.923 285 H HA 0.276 4.761 4.556 -0.118 0.000 0.268 285 H C 1.085 176.381 175.328 -0.054 0.000 1.148 285 H CA 0.341 56.373 56.048 -0.026 0.000 1.146 285 H CB 0.158 29.913 29.762 -0.011 0.000 1.607 285 H HN 0.816 nan 8.280 nan 0.000 0.566 286 N N 1.037 119.727 118.700 -0.017 0.000 2.362 286 N HA 0.105 4.774 4.740 -0.119 0.000 0.204 286 N C 0.329 175.745 175.510 -0.158 0.000 1.166 286 N CA 0.085 53.096 53.050 -0.065 0.000 0.831 286 N CB 0.348 38.797 38.487 -0.063 0.000 1.008 286 N HN 0.164 nan 8.380 nan 0.000 0.472 287 A N 0.874 123.558 122.820 -0.226 0.000 2.351 287 A HA 0.443 4.692 4.320 -0.119 0.000 0.257 287 A C 0.022 177.493 177.584 -0.188 0.000 1.087 287 A CA -0.291 51.538 52.037 -0.347 0.000 0.798 287 A CB 0.650 19.279 19.000 -0.619 0.000 1.033 287 A HN 0.310 nan 8.150 nan 0.000 0.488 288 K N 0.554 120.834 120.400 -0.200 0.000 2.318 288 K HA 0.526 4.775 4.320 -0.119 0.000 0.249 288 K C -1.016 175.500 176.600 -0.141 0.000 0.942 288 K CA -0.493 55.716 56.287 -0.130 0.000 0.808 288 K CB 2.152 34.584 32.500 -0.114 0.000 1.189 288 K HN 0.639 nan 8.250 nan 0.000 0.428 289 T N 2.494 116.989 114.554 -0.098 0.000 2.767 289 T HA 0.210 4.489 4.350 -0.119 0.000 0.288 289 T C -0.084 174.577 174.700 -0.065 0.000 0.963 289 T CA -0.611 61.429 62.100 -0.099 0.000 1.019 289 T CB 0.715 69.565 68.868 -0.029 0.000 0.923 289 T HN 0.272 nan 8.240 nan 0.000 0.468 290 K N 3.487 123.849 120.400 -0.063 0.000 2.219 290 K HA 0.230 4.478 4.320 -0.119 0.000 0.258 290 K C -2.020 174.563 176.600 -0.030 0.000 1.008 290 K CA -1.515 54.746 56.287 -0.043 0.000 0.928 290 K CB 0.233 32.712 32.500 -0.035 0.000 0.983 290 K HN 0.396 nan 8.250 nan 0.000 0.484 291 P HA 0.007 nan 4.420 nan 0.000 0.268 291 P C -0.636 176.639 177.300 -0.041 0.000 1.204 291 P CA 0.048 63.127 63.100 -0.035 0.000 0.768 291 P CB 0.589 32.271 31.700 -0.030 0.000 0.842 292 R N 2.113 122.568 120.500 -0.074 0.000 2.638 292 R HA 0.001 4.270 4.340 -0.119 0.000 0.268 292 R C -0.181 176.066 176.300 -0.088 0.000 1.006 292 R CA 0.458 56.487 56.100 -0.119 0.000 1.088 292 R CB 0.180 30.318 30.300 -0.270 0.000 0.950 292 R HN 0.436 nan 8.270 nan 0.000 0.419 293 E N 2.033 122.208 120.200 -0.042 0.000 2.241 293 E HA 0.104 4.383 4.350 -0.119 0.000 0.263 293 E C -1.635 175.000 176.600 0.059 0.000 0.882 293 E CA -0.650 55.752 56.400 0.003 0.000 0.769 293 E CB 1.489 31.199 29.700 0.016 0.000 1.185 293 E HN 0.445 nan 8.360 nan 0.000 0.415 294 E N 2.469 122.674 120.200 0.007 0.000 2.324 294 E HA 0.015 4.293 4.350 -0.119 0.000 0.271 294 E C 0.095 176.468 176.600 -0.378 0.000 1.028 294 E CA 0.377 56.701 56.400 -0.127 0.000 0.890 294 E CB 0.737 30.248 29.700 -0.316 0.000 1.004 294 E HN 0.350 nan 8.360 nan 0.000 0.431 295 Q N 3.575 123.229 119.800 -0.242 0.000 2.408 295 Q HA 0.012 4.281 4.340 -0.119 0.000 0.205 295 Q C -0.049 175.935 176.000 -0.027 0.000 0.919 295 Q CA 0.130 55.868 55.803 -0.108 0.000 0.932 295 Q CB -0.104 28.638 28.738 0.008 0.000 1.058 295 Q HN 0.891 nan 8.270 nan 0.000 0.517 296 Y N 0.604 120.938 120.300 0.056 0.000 4.881 296 Y HA -0.278 4.200 4.550 -0.120 0.000 0.241 296 Y C 0.662 176.569 175.900 0.011 0.000 0.985 296 Y CA 0.851 58.970 58.100 0.032 0.000 1.976 296 Y CB -2.081 36.397 38.460 0.030 0.000 1.528 296 Y HN 0.368 nan 8.280 nan 0.000 0.581 297 N N -0.367 118.389 118.700 0.093 0.000 2.338 297 N HA 0.253 4.921 4.740 -0.119 0.000 0.251 297 N C 0.563 176.081 175.510 0.013 0.000 1.199 297 N CA 0.519 53.603 53.050 0.058 0.000 0.879 297 N CB 0.386 38.908 38.487 0.059 0.000 1.159 297 N HN 0.640 nan 8.380 nan 0.000 0.514 298 S N -2.532 113.157 115.700 -0.017 0.000 2.659 298 S HA -0.207 4.191 4.470 -0.119 0.000 0.264 298 S C 0.082 174.693 174.600 0.018 0.000 1.310 298 S CA 0.904 59.054 58.200 -0.084 0.000 1.262 298 S CB -2.910 60.238 63.200 -0.087 0.000 1.548 298 S HN 0.965 nan 8.310 nan 0.000 0.657 299 T N -1.471 113.093 114.554 0.018 0.000 2.887 299 T HA 0.773 5.052 4.350 -0.119 0.000 0.292 299 T C -0.398 174.206 174.700 -0.160 0.000 1.087 299 T CA -0.849 61.222 62.100 -0.047 0.000 1.009 299 T CB 1.524 70.400 68.868 0.013 0.000 1.203 299 T HN 0.408 nan 8.240 nan 0.000 0.518 300 Y N -0.393 119.877 120.300 -0.050 0.000 2.596 300 Y HA 0.718 5.195 4.550 -0.121 0.000 0.326 300 Y C 0.784 176.671 175.900 -0.022 0.000 1.167 300 Y CA -1.475 56.570 58.100 -0.092 0.000 1.246 300 Y CB 1.804 40.176 38.460 -0.146 0.000 1.347 300 Y HN 0.608 nan 8.280 nan 0.000 0.515 301 R N 1.171 121.786 120.500 0.191 0.000 2.473 301 R HA 0.574 4.843 4.340 -0.119 0.000 0.303 301 R C -2.406 173.965 176.300 0.117 0.000 1.002 301 R CA -0.422 55.761 56.100 0.138 0.000 0.884 301 R CB 1.188 31.554 30.300 0.110 0.000 1.173 301 R HN 0.502 nan 8.270 nan 0.000 0.464 302 V N 5.161 125.162 119.914 0.145 0.000 2.435 302 V HA 0.498 4.546 4.120 -0.119 0.000 0.290 302 V C -0.369 175.874 176.094 0.248 0.000 1.030 302 V CA -0.642 61.760 62.300 0.171 0.000 0.881 302 V CB 1.787 33.728 31.823 0.197 0.000 0.983 302 V HN 0.470 nan 8.190 nan 0.000 0.445 303 V N 3.295 123.311 119.914 0.170 0.000 2.656 303 V HA 0.605 4.654 4.120 -0.119 0.000 0.307 303 V C -0.190 175.851 176.094 -0.089 0.000 1.051 303 V CA -0.409 61.957 62.300 0.110 0.000 0.893 303 V CB 2.189 34.056 31.823 0.074 0.000 0.999 303 V HN 0.826 nan 8.190 nan 0.000 0.426 304 S N 2.716 118.281 115.700 -0.226 0.000 2.500 304 S HA 0.806 5.204 4.470 -0.119 0.000 0.301 304 S C -0.999 173.582 174.600 -0.031 0.000 1.092 304 S CA -0.429 57.553 58.200 -0.364 0.000 1.030 304 S CB 1.611 64.259 63.200 -0.919 0.000 1.031 304 S HN 0.503 nan 8.310 nan 0.000 0.483 305 V N 5.303 125.126 119.914 -0.152 0.000 2.495 305 V HA 0.600 4.648 4.120 -0.119 0.000 0.298 305 V C -0.702 175.123 176.094 -0.448 0.000 1.031 305 V CA -0.755 61.421 62.300 -0.207 0.000 0.871 305 V CB 1.454 33.179 31.823 -0.163 0.000 0.988 305 V HN 0.783 nan 8.190 nan 0.000 0.432 306 L N 4.541 125.379 121.223 -0.641 0.000 2.325 306 L HA 0.651 4.919 4.340 -0.119 0.000 0.281 306 L C 0.267 176.862 176.870 -0.459 0.000 1.004 306 L CA 0.446 54.823 54.840 -0.772 0.000 0.823 306 L CB 2.039 43.286 42.059 -1.353 0.000 1.236 306 L HN 0.692 nan 8.230 nan 0.000 0.415 307 T N 4.528 118.884 114.554 -0.330 0.000 2.907 307 T HA 0.531 4.809 4.350 -0.119 0.000 0.298 307 T C -0.189 174.393 174.700 -0.197 0.000 1.017 307 T CA -0.007 61.949 62.100 -0.240 0.000 1.118 307 T CB 0.992 69.758 68.868 -0.171 0.000 0.948 307 T HN 0.595 nan 8.240 nan 0.000 0.531 308 V N 1.832 121.628 119.914 -0.198 0.000 3.046 308 V HA 0.724 4.772 4.120 -0.119 0.000 0.316 308 V C -0.736 175.327 176.094 -0.052 0.000 1.104 308 V CA -1.312 60.936 62.300 -0.087 0.000 1.006 308 V CB 1.485 33.207 31.823 -0.169 0.000 1.058 308 V HN 0.747 nan 8.190 nan 0.000 0.440 309 L N 2.058 123.327 121.223 0.077 0.000 2.292 309 L HA 0.486 4.755 4.340 -0.119 0.000 0.284 309 L C 1.390 178.349 176.870 0.149 0.000 1.065 309 L CA -0.441 54.464 54.840 0.108 0.000 0.806 309 L CB 0.899 43.041 42.059 0.138 0.000 1.175 309 L HN 0.847 nan 8.230 nan 0.000 0.431 310 H N 0.526 119.652 119.070 0.095 0.000 2.292 310 H HA -0.262 4.226 4.556 -0.112 0.000 0.292 310 H C 1.899 177.331 175.328 0.174 0.000 1.100 310 H CA 2.339 58.461 56.048 0.124 0.000 1.238 310 H CB 0.053 29.871 29.762 0.093 0.000 1.355 310 H HN 0.623 nan 8.280 nan 0.000 0.484 311 Q N 0.137 120.102 119.800 0.275 0.000 2.167 311 Q HA -0.164 4.104 4.340 -0.119 0.000 0.202 311 Q C 1.211 177.314 176.000 0.172 0.000 0.970 311 Q CA 1.434 57.352 55.803 0.191 0.000 0.855 311 Q CB 0.167 28.986 28.738 0.134 0.000 0.911 311 Q HN 0.477 nan 8.270 nan 0.000 0.438 312 D N -0.270 120.249 120.400 0.199 0.000 2.097 312 D HA -0.189 4.380 4.640 -0.119 0.000 0.195 312 D C 1.290 177.742 176.300 0.253 0.000 0.989 312 D CA 0.876 54.997 54.000 0.201 0.000 0.827 312 D CB -0.506 40.443 40.800 0.249 0.000 0.966 312 D HN 0.443 nan 8.370 nan 0.000 0.456 313 W N 1.468 122.870 121.300 0.170 0.000 2.353 313 W HA -0.134 4.474 4.660 -0.086 0.000 0.319 313 W C 1.757 178.333 176.519 0.096 0.000 1.207 313 W CA 0.813 58.252 57.345 0.157 0.000 1.291 313 W CB -0.540 28.937 29.460 0.028 0.000 1.159 313 W HN -0.032 nan 8.180 nan 0.000 0.478 314 L N 1.362 122.684 121.223 0.165 0.000 2.187 314 L HA -0.267 4.001 4.340 -0.119 0.000 0.213 314 L C 1.600 178.447 176.870 -0.039 0.000 1.100 314 L CA 1.201 56.066 54.840 0.042 0.000 0.765 314 L CB -1.011 41.123 42.059 0.125 0.000 0.904 314 L HN -0.010 nan 8.230 nan 0.000 0.437 315 N N 0.321 119.013 118.700 -0.013 0.000 2.383 315 N HA 0.043 4.712 4.740 -0.119 0.000 0.192 315 N C 1.238 176.702 175.510 -0.076 0.000 1.141 315 N CA 0.920 53.957 53.050 -0.022 0.000 0.851 315 N CB 0.546 39.042 38.487 0.015 0.000 0.976 315 N HN 0.374 nan 8.380 nan 0.000 0.465 316 G N 0.849 109.546 108.800 -0.171 0.000 2.160 316 G HA2 -0.301 3.588 3.960 -0.119 0.000 0.244 316 G HA3 -0.301 3.588 3.960 -0.119 0.000 0.244 316 G C -0.087 174.713 174.900 -0.167 0.000 1.022 316 G CA -0.136 44.841 45.100 -0.205 0.000 0.741 316 G HN 0.300 nan 8.290 nan 0.000 0.508 317 K N 0.413 120.724 120.400 -0.149 0.000 2.237 317 K HA 0.369 4.618 4.320 -0.119 0.000 0.270 317 K C 0.421 176.880 176.600 -0.235 0.000 1.015 317 K CA -0.104 56.076 56.287 -0.179 0.000 0.949 317 K CB 0.835 33.218 32.500 -0.195 0.000 0.976 317 K HN 0.398 nan 8.250 nan 0.000 0.472 318 E N 2.205 122.263 120.200 -0.237 0.000 2.197 318 E HA 0.148 4.426 4.350 -0.119 0.000 0.281 318 E C -1.122 175.347 176.600 -0.219 0.000 0.995 318 E CA -0.489 55.834 56.400 -0.130 0.000 0.808 318 E CB 0.896 30.565 29.700 -0.052 0.000 1.093 318 E HN 0.340 nan 8.360 nan 0.000 0.394 319 Y N 1.866 122.267 120.300 0.168 0.000 2.331 319 Y HA 0.270 4.758 4.550 -0.103 0.000 0.338 319 Y C 0.384 176.429 175.900 0.241 0.000 0.976 319 Y CA -0.566 57.696 58.100 0.271 0.000 1.137 319 Y CB 1.288 39.972 38.460 0.373 0.000 1.172 319 Y HN 0.208 nan 8.280 nan 0.000 0.478 320 K N 3.200 123.805 120.400 0.341 0.000 2.292 320 K HA 0.631 4.880 4.320 -0.119 0.000 0.257 320 K C -1.498 175.163 176.600 0.101 0.000 0.940 320 K CA -0.597 55.809 56.287 0.199 0.000 0.811 320 K CB 1.463 34.053 32.500 0.149 0.000 1.120 320 K HN 0.815 nan 8.250 nan 0.000 0.428 321 c N 4.965 123.465 118.600 -0.167 0.000 2.319 321 c HA 0.496 4.994 4.570 -0.119 0.000 0.323 321 c C -0.757 173.179 174.090 -0.258 0.000 1.277 321 c CA -0.682 55.312 56.329 -0.558 0.000 1.517 321 c CB 0.137 42.127 42.510 -0.867 0.000 2.206 321 c HN 0.959 nan 8.230 nan 0.000 0.486 322 K N 5.081 125.374 120.400 -0.179 0.000 2.235 322 K HA 0.725 4.974 4.320 -0.119 0.000 0.266 322 K C -1.333 175.167 176.600 -0.166 0.000 0.980 322 K CA -0.436 55.797 56.287 -0.091 0.000 0.849 322 K CB 1.328 33.861 32.500 0.055 0.000 1.098 322 K HN 0.620 nan 8.250 nan 0.000 0.445 323 V N 3.191 122.982 119.914 -0.205 0.000 2.417 323 V HA 0.365 4.414 4.120 -0.119 0.000 0.291 323 V C -0.744 175.205 176.094 -0.242 0.000 1.024 323 V CA -0.693 61.411 62.300 -0.326 0.000 0.861 323 V CB 1.681 33.312 31.823 -0.320 0.000 0.985 323 V HN 0.820 nan 8.190 nan 0.000 0.436 324 S N 4.929 120.474 115.700 -0.259 0.000 2.500 324 S HA 0.642 5.041 4.470 -0.119 0.000 0.301 324 S C -0.655 173.846 174.600 -0.164 0.000 1.092 324 S CA -0.759 57.342 58.200 -0.164 0.000 1.030 324 S CB 1.490 64.623 63.200 -0.112 0.000 1.031 324 S HN 0.818 nan 8.310 nan 0.000 0.483 325 N N 1.138 119.770 118.700 -0.114 0.000 2.431 325 N HA 0.146 4.815 4.740 -0.119 0.000 0.275 325 N C -0.032 175.445 175.510 -0.054 0.000 1.091 325 N CA -0.513 52.485 53.050 -0.087 0.000 0.922 325 N CB 1.245 39.677 38.487 -0.092 0.000 1.666 325 N HN 0.219 nan 8.380 nan 0.000 0.484 326 K N 1.405 121.783 120.400 -0.036 0.000 2.362 326 K HA -0.053 4.195 4.320 -0.119 0.000 0.202 326 K C 1.168 177.756 176.600 -0.020 0.000 1.045 326 K CA 1.072 57.345 56.287 -0.023 0.000 0.936 326 K CB -0.320 32.172 32.500 -0.013 0.000 0.747 326 K HN 0.575 nan 8.250 nan 0.000 0.467 327 A N 0.354 123.162 122.820 -0.021 0.000 2.337 327 A HA 0.149 4.398 4.320 -0.119 0.000 0.227 327 A C 0.095 177.663 177.584 -0.026 0.000 1.259 327 A CA -0.197 51.830 52.037 -0.017 0.000 0.870 327 A CB 0.029 19.024 19.000 -0.008 0.000 0.927 327 A HN 0.066 nan 8.150 nan 0.000 0.497 328 L N 0.784 121.985 121.223 -0.036 0.000 2.325 328 L HA 0.447 4.715 4.340 -0.119 0.000 0.281 328 L C -1.192 175.655 176.870 -0.039 0.000 1.004 328 L CA -1.759 53.055 54.840 -0.045 0.000 0.823 328 L CB 1.671 43.692 42.059 -0.064 0.000 1.236 328 L HN 0.027 nan 8.230 nan 0.000 0.415 329 P HA -0.059 nan 4.420 nan 0.000 0.216 329 P C -0.188 177.092 177.300 -0.033 0.000 1.153 329 P CA 0.939 64.022 63.100 -0.030 0.000 0.858 329 P CB 0.520 32.203 31.700 -0.027 0.000 0.789 330 A N -0.993 121.803 122.820 -0.041 0.000 2.572 330 A HA 0.628 4.877 4.320 -0.119 0.000 0.295 330 A C -2.948 174.602 177.584 -0.056 0.000 1.072 330 A CA -1.648 50.363 52.037 -0.043 0.000 0.691 330 A CB 0.482 19.458 19.000 -0.039 0.000 1.291 330 A HN -0.157 nan 8.150 nan 0.000 0.404 331 P HA 0.235 nan 4.420 nan 0.000 0.265 331 P C -0.807 176.445 177.300 -0.081 0.000 1.187 331 P CA 0.494 63.550 63.100 -0.073 0.000 0.766 331 P CB 0.251 31.916 31.700 -0.058 0.000 0.820 332 I N 2.783 123.291 120.570 -0.103 0.000 2.359 332 I HA 0.244 4.343 4.170 -0.119 0.000 0.294 332 I C 0.601 176.651 176.117 -0.111 0.000 0.987 332 I CA -0.278 60.957 61.300 -0.109 0.000 1.225 332 I CB 1.101 39.022 38.000 -0.132 0.000 1.366 332 I HN 0.259 nan 8.210 nan 0.000 0.466 333 E N 6.329 126.470 120.200 -0.097 0.000 2.224 333 E HA 0.460 4.739 4.350 -0.119 0.000 0.265 333 E C -1.177 175.373 176.600 -0.084 0.000 0.878 333 E CA -1.057 55.289 56.400 -0.089 0.000 0.759 333 E CB 2.282 31.936 29.700 -0.077 0.000 1.164 333 E HN 0.275 nan 8.360 nan 0.000 0.414 334 K N 1.622 121.972 120.400 -0.084 0.000 2.318 334 K HA 0.581 4.829 4.320 -0.119 0.000 0.249 334 K C -0.763 175.827 176.600 -0.017 0.000 0.942 334 K CA -0.695 55.555 56.287 -0.062 0.000 0.808 334 K CB 2.328 34.778 32.500 -0.085 0.000 1.189 334 K HN 0.422 nan 8.250 nan 0.000 0.428 335 T N 2.116 116.679 114.554 0.016 0.000 2.886 335 T HA 0.692 4.970 4.350 -0.119 0.000 0.292 335 T C -0.407 174.352 174.700 0.098 0.000 1.012 335 T CA -0.716 61.424 62.100 0.068 0.000 0.982 335 T CB 0.909 69.802 68.868 0.042 0.000 1.018 335 T HN 0.597 nan 8.240 nan 0.000 0.451 336 I N -0.189 120.490 120.570 0.181 0.000 2.827 336 I HA 0.928 5.026 4.170 -0.119 0.000 0.298 336 I C -0.459 175.830 176.117 0.287 0.000 1.235 336 I CA -0.660 60.767 61.300 0.212 0.000 1.021 336 I CB 2.447 40.590 38.000 0.239 0.000 1.259 336 I HN 0.722 nan 8.210 nan 0.000 0.427 337 S N 2.154 117.949 115.700 0.157 0.000 2.661 337 S HA 0.514 4.913 4.470 -0.119 0.000 0.268 337 S C -0.997 173.398 174.600 -0.342 0.000 1.162 337 S CA -1.184 56.935 58.200 -0.134 0.000 0.817 337 S CB 1.050 64.180 63.200 -0.116 0.000 1.141 337 S HN 0.995 nan 8.310 nan 0.000 0.477 338 K N 0.360 120.256 120.400 -0.841 0.000 2.336 338 K HA 0.474 4.723 4.320 -0.119 0.000 0.262 338 K C 0.374 176.873 176.600 -0.167 0.000 0.992 338 K CA 0.136 56.115 56.287 -0.514 0.000 0.927 338 K CB 0.222 32.315 32.500 -0.678 0.000 0.956 338 K HN 0.859 nan 8.250 nan 0.000 0.495 339 A N 3.596 126.387 122.820 -0.048 0.000 2.488 339 A HA 0.098 4.347 4.320 -0.119 0.000 0.249 339 A C -0.558 177.080 177.584 0.090 0.000 1.083 339 A CA 0.068 52.126 52.037 0.035 0.000 0.768 339 A CB 0.112 19.126 19.000 0.024 0.000 1.017 339 A HN 0.700 nan 8.150 nan 0.000 0.496 340 K N 1.066 121.543 120.400 0.127 0.000 2.249 340 K HA 0.572 4.821 4.320 -0.119 0.000 0.280 340 K C 0.273 177.020 176.600 0.245 0.000 1.033 340 K CA 0.659 57.027 56.287 0.135 0.000 0.946 340 K CB 1.239 33.778 32.500 0.064 0.000 1.005 340 K HN 1.199 nan 8.250 nan 0.000 0.469 341 G N 1.359 110.284 108.800 0.207 0.000 2.318 341 G HA2 -0.096 3.793 3.960 -0.119 0.000 0.302 341 G HA3 -0.096 3.793 3.960 -0.119 0.000 0.302 341 G C -1.612 173.365 174.900 0.129 0.000 1.633 341 G CA -1.023 44.121 45.100 0.072 0.000 0.965 341 G HN 0.533 nan 8.290 nan 0.000 0.698 342 Q N 1.136 120.935 119.800 -0.001 0.000 2.263 342 Q HA 0.277 4.546 4.340 -0.119 0.000 0.289 342 Q C -1.967 174.153 176.000 0.200 0.000 1.061 342 Q CA -0.920 54.927 55.803 0.073 0.000 0.927 342 Q CB 0.458 29.208 28.738 0.020 0.000 1.154 342 Q HN 0.241 nan 8.270 nan 0.000 0.378 343 P HA 0.087 nan 4.420 nan 0.000 0.271 343 P C -1.235 176.236 177.300 0.285 0.000 1.216 343 P CA 0.329 63.632 63.100 0.338 0.000 0.771 343 P CB 0.674 32.507 31.700 0.222 0.000 0.864 344 R N 1.559 122.270 120.500 0.352 0.000 2.621 344 R HA 0.294 4.562 4.340 -0.119 0.000 0.292 344 R C -0.177 176.257 176.300 0.224 0.000 0.969 344 R CA -0.880 55.365 56.100 0.241 0.000 0.887 344 R CB 1.950 32.372 30.300 0.203 0.000 1.180 344 R HN 0.476 nan 8.270 nan 0.000 0.450 345 E N 4.852 125.144 120.200 0.153 0.000 2.324 345 E HA 0.121 4.400 4.350 -0.119 0.000 0.271 345 E C -1.973 174.648 176.600 0.035 0.000 1.028 345 E CA -1.714 54.746 56.400 0.100 0.000 0.890 345 E CB 0.765 30.519 29.700 0.089 0.000 1.004 345 E HN 0.215 nan 8.360 nan 0.000 0.431 346 P HA 0.036 nan 4.420 nan 0.000 0.275 346 P C -1.298 175.932 177.300 -0.116 0.000 1.227 346 P CA -0.050 63.018 63.100 -0.054 0.000 0.781 346 P CB 0.817 32.361 31.700 -0.260 0.000 0.906 347 Q N 1.103 120.819 119.800 -0.140 0.000 2.278 347 Q HA 0.455 4.724 4.340 -0.119 0.000 0.257 347 Q C -0.611 175.037 176.000 -0.588 0.000 0.928 347 Q CA -0.800 54.781 55.803 -0.370 0.000 0.932 347 Q CB 1.600 30.149 28.738 -0.314 0.000 1.221 347 Q HN 0.233 nan 8.270 nan 0.000 0.434 348 V N 3.830 123.347 119.914 -0.660 0.000 2.384 348 V HA 0.393 4.441 4.120 -0.119 0.000 0.287 348 V C -1.220 174.537 176.094 -0.562 0.000 1.020 348 V CA -0.772 61.217 62.300 -0.518 0.000 0.850 348 V CB 0.343 31.963 31.823 -0.338 0.000 0.987 348 V HN 0.616 nan 8.190 nan 0.000 0.436 349 Y N 1.848 122.118 120.300 -0.050 0.000 2.338 349 Y HA 0.546 5.026 4.550 -0.118 0.000 0.333 349 Y C 0.699 176.607 175.900 0.014 0.000 0.968 349 Y CA -1.109 56.983 58.100 -0.013 0.000 1.123 349 Y CB 1.884 40.344 38.460 0.000 0.000 1.165 349 Y HN 0.677 nan 8.280 nan 0.000 0.452 350 T N 2.334 116.996 114.554 0.179 0.000 2.856 350 T HA 0.740 5.018 4.350 -0.119 0.000 0.292 350 T C -0.491 174.332 174.700 0.204 0.000 0.980 350 T CA -0.691 61.518 62.100 0.181 0.000 1.091 350 T CB 0.637 69.609 68.868 0.173 0.000 0.936 350 T HN 0.493 nan 8.240 nan 0.000 0.503 351 L N 4.597 125.944 121.223 0.206 0.000 2.349 351 L HA 0.489 4.757 4.340 -0.119 0.000 0.278 351 L C -2.199 174.725 176.870 0.090 0.000 0.996 351 L CA -2.534 52.397 54.840 0.151 0.000 0.825 351 L CB 2.212 44.363 42.059 0.152 0.000 1.243 351 L HN 0.466 nan 8.230 nan 0.000 0.412 352 P HA 0.201 nan 4.420 nan 0.000 0.274 352 P C -2.618 174.580 177.300 -0.171 0.000 1.246 352 P CA -1.314 61.755 63.100 -0.051 0.000 0.795 352 P CB -0.144 31.662 31.700 0.177 0.000 1.006 353 P HA 0.016 nan 4.420 nan 0.000 0.271 353 P C 0.188 177.390 177.300 -0.162 0.000 1.218 353 P CA 0.107 63.006 63.100 -0.335 0.000 0.780 353 P CB 0.370 31.733 31.700 -0.561 0.000 0.901 354 S N 1.702 117.336 115.700 -0.111 0.000 2.549 354 S HA 0.013 4.412 4.470 -0.119 0.000 0.286 354 S C 1.510 176.089 174.600 -0.036 0.000 1.314 354 S CA -0.549 57.619 58.200 -0.054 0.000 1.062 354 S CB 0.239 63.410 63.200 -0.048 0.000 0.865 354 S HN 0.307 nan 8.310 nan 0.000 0.498 355 R N 3.865 124.365 120.500 0.001 0.000 2.170 355 R HA -0.081 4.187 4.340 -0.119 0.000 0.242 355 R C 1.602 177.906 176.300 0.007 0.000 1.145 355 R CA 1.827 57.941 56.100 0.022 0.000 0.984 355 R CB -0.784 29.536 30.300 0.034 0.000 0.869 355 R HN 0.736 nan 8.270 nan 0.000 0.455 356 E N 0.706 120.902 120.200 -0.007 0.000 2.268 356 E HA -0.155 4.124 4.350 -0.119 0.000 0.195 356 E C 1.585 178.172 176.600 -0.021 0.000 0.995 356 E CA 0.822 57.215 56.400 -0.011 0.000 0.836 356 E CB -0.023 29.668 29.700 -0.015 0.000 0.763 356 E HN 0.574 nan 8.360 nan 0.000 0.491 357 E N 0.217 120.394 120.200 -0.037 0.000 2.427 357 E HA -0.106 4.172 4.350 -0.119 0.000 0.196 357 E C 1.518 178.094 176.600 -0.040 0.000 1.028 357 E CA 0.221 56.589 56.400 -0.052 0.000 0.864 357 E CB 0.222 29.867 29.700 -0.091 0.000 0.813 357 E HN 0.134 nan 8.360 nan 0.000 0.514 358 M N 0.445 120.036 119.600 -0.016 0.000 2.539 358 M HA -0.091 4.318 4.480 -0.119 0.000 0.261 358 M C 2.120 178.427 176.300 0.012 0.000 1.069 358 M CA 1.301 56.608 55.300 0.012 0.000 1.081 358 M CB -1.252 31.375 32.600 0.045 0.000 1.412 358 M HN 0.145 nan 8.290 nan 0.000 0.482 359 T N -2.598 111.957 114.554 0.001 0.000 3.088 359 T HA 0.053 4.331 4.350 -0.119 0.000 0.259 359 T C 0.829 175.526 174.700 -0.004 0.000 1.122 359 T CA 0.286 62.387 62.100 0.001 0.000 1.095 359 T CB 0.138 69.005 68.868 -0.002 0.000 0.930 359 T HN 0.099 nan 8.240 nan 0.000 0.508 360 K N 1.507 121.900 120.400 -0.013 0.000 2.127 360 K HA 0.459 4.708 4.320 -0.119 0.000 0.240 360 K C 1.055 177.648 176.600 -0.013 0.000 1.024 360 K CA -0.667 55.609 56.287 -0.018 0.000 0.918 360 K CB 0.358 32.838 32.500 -0.034 0.000 1.108 360 K HN -0.165 nan 8.250 nan 0.000 0.485 361 N N 0.568 119.259 118.700 -0.015 0.000 2.354 361 N HA -0.051 4.618 4.740 -0.119 0.000 0.179 361 N C -0.424 175.078 175.510 -0.012 0.000 1.021 361 N CA 0.849 53.895 53.050 -0.008 0.000 0.887 361 N CB 0.259 38.741 38.487 -0.008 0.000 0.974 361 N HN 0.441 nan 8.380 nan 0.000 0.437 362 Q N -0.289 119.491 119.800 -0.034 0.000 2.423 362 Q HA 0.574 4.843 4.340 -0.119 0.000 0.278 362 Q C -0.869 175.074 176.000 -0.094 0.000 1.097 362 Q CA -0.920 54.850 55.803 -0.055 0.000 0.809 362 Q CB 3.176 31.878 28.738 -0.061 0.000 1.391 362 Q HN -0.054 nan 8.270 nan 0.000 0.428 363 V N -2.101 117.726 119.914 -0.146 0.000 3.113 363 V HA 0.755 4.803 4.120 -0.119 0.000 0.316 363 V C -0.530 175.387 176.094 -0.294 0.000 1.125 363 V CA -0.822 61.343 62.300 -0.225 0.000 1.026 363 V CB 2.050 33.691 31.823 -0.305 0.000 1.080 363 V HN 0.722 nan 8.190 nan 0.000 0.444 364 S N 2.750 118.263 115.700 -0.312 0.000 2.433 364 S HA 0.694 5.092 4.470 -0.119 0.000 0.310 364 S C -0.467 173.902 174.600 -0.386 0.000 1.097 364 S CA -0.494 57.520 58.200 -0.310 0.000 1.103 364 S CB 0.684 63.762 63.200 -0.203 0.000 0.992 364 S HN 0.637 nan 8.310 nan 0.000 0.469 365 L N 3.413 124.361 121.223 -0.458 0.000 2.272 365 L HA 0.455 4.724 4.340 -0.119 0.000 0.289 365 L C 0.259 177.032 176.870 -0.163 0.000 1.032 365 L CA -0.447 54.145 54.840 -0.414 0.000 0.810 365 L CB 1.074 42.777 42.059 -0.594 0.000 1.205 365 L HN 0.501 nan 8.230 nan 0.000 0.422 366 T N 1.185 115.781 114.554 0.069 0.000 2.929 366 T HA 0.355 4.633 4.350 -0.119 0.000 0.284 366 T C -0.634 174.331 174.700 0.442 0.000 1.014 366 T CA -0.389 61.869 62.100 0.262 0.000 1.051 366 T CB 1.862 70.858 68.868 0.214 0.000 1.028 366 T HN 0.651 nan 8.240 nan 0.000 0.485 367 c N 4.097 122.969 118.600 0.454 0.000 2.432 367 c HA 0.684 5.183 4.570 -0.119 0.000 0.334 367 c C -0.984 173.195 174.090 0.148 0.000 1.155 367 c CA -0.961 55.505 56.329 0.227 0.000 1.335 367 c CB -0.662 41.834 42.510 -0.023 0.000 1.964 367 c HN 0.855 nan 8.230 nan 0.000 0.444 368 L N 7.656 128.916 121.223 0.062 0.000 2.272 368 L HA 0.773 5.042 4.340 -0.119 0.000 0.289 368 L C -0.787 176.018 176.870 -0.107 0.000 1.032 368 L CA 0.203 54.953 54.840 -0.150 0.000 0.810 368 L CB 1.369 43.362 42.059 -0.110 0.000 1.205 368 L HN 0.501 nan 8.230 nan 0.000 0.422 369 V N 6.182 126.045 119.914 -0.085 0.000 2.350 369 V HA 0.579 4.627 4.120 -0.119 0.000 0.285 369 V C -0.193 176.031 176.094 0.216 0.000 1.014 369 V CA -0.576 61.711 62.300 -0.023 0.000 0.831 369 V CB 1.138 32.911 31.823 -0.084 0.000 1.000 369 V HN 0.904 nan 8.190 nan 0.000 0.433 370 K N 2.455 122.962 120.400 0.178 0.000 2.466 370 K HA 0.848 5.097 4.320 -0.119 0.000 0.260 370 K C 0.533 177.258 176.600 0.209 0.000 1.011 370 K CA -0.285 56.151 56.287 0.249 0.000 0.871 370 K CB 2.008 34.580 32.500 0.119 0.000 1.404 370 K HN 0.940 nan 8.250 nan 0.000 0.450 371 G N 0.595 109.475 108.800 0.133 0.000 2.160 371 G HA2 -0.257 3.632 3.960 -0.119 0.000 0.251 371 G HA3 -0.257 3.632 3.960 -0.119 0.000 0.251 371 G C -0.393 174.597 174.900 0.149 0.000 1.008 371 G CA 0.699 45.856 45.100 0.096 0.000 0.724 371 G HN 0.681 nan 8.290 nan 0.000 0.514 372 F N -1.294 118.692 119.950 0.059 0.000 2.432 372 F HA 0.864 5.319 4.527 -0.120 0.000 0.329 372 F C -0.322 175.619 175.800 0.236 0.000 1.076 372 F CA -2.561 55.424 58.000 -0.024 0.000 1.018 372 F CB 1.300 40.074 39.000 -0.377 0.000 1.201 372 F HN 0.132 nan 8.300 nan 0.000 0.489 373 Y N 3.604 124.126 120.300 0.370 0.000 2.436 373 Y HA 0.438 4.919 4.550 -0.115 0.000 0.327 373 Y C -2.848 173.341 175.900 0.481 0.000 1.138 373 Y CA -2.236 56.112 58.100 0.414 0.000 1.042 373 Y CB 2.336 40.945 38.460 0.248 0.000 1.302 373 Y HN 0.539 nan 8.280 nan 0.000 0.439 374 P HA 0.099 nan 4.420 nan 0.000 0.289 374 P C 0.254 177.518 177.300 -0.060 0.000 1.299 374 P CA 0.095 62.804 63.100 -0.651 0.000 0.766 374 P CB 1.028 32.448 31.700 -0.466 0.000 1.226 375 S N -2.419 113.034 115.700 -0.412 0.000 2.555 375 S HA -0.045 4.354 4.470 -0.119 0.000 0.230 375 S C 0.466 175.057 174.600 -0.014 0.000 0.978 375 S CA 0.212 58.179 58.200 -0.389 0.000 0.934 375 S CB -0.958 61.541 63.200 -1.168 0.000 0.766 375 S HN 0.334 nan 8.310 nan 0.000 0.533 376 D N 1.899 122.289 120.400 -0.017 0.000 2.363 376 D HA 0.368 4.937 4.640 -0.119 0.000 0.263 376 D C -0.202 176.108 176.300 0.017 0.000 1.258 376 D CA 0.515 54.511 54.000 -0.007 0.000 0.907 376 D CB 0.634 41.434 40.800 -0.001 0.000 1.107 376 D HN 0.411 nan 8.370 nan 0.000 0.495 377 I N 0.015 120.571 120.570 -0.025 0.000 3.229 377 I HA 0.560 4.658 4.170 -0.119 0.000 0.313 377 I C -1.797 174.274 176.117 -0.077 0.000 1.317 377 I CA -0.833 60.420 61.300 -0.077 0.000 0.940 377 I CB 2.097 39.924 38.000 -0.289 0.000 1.315 377 I HN 0.342 nan 8.210 nan 0.000 0.484 378 A N 3.867 126.633 122.820 -0.089 0.000 2.402 378 A HA 0.730 4.979 4.320 -0.119 0.000 0.291 378 A C -1.933 175.596 177.584 -0.090 0.000 1.051 378 A CA -0.383 51.624 52.037 -0.050 0.000 0.716 378 A CB 1.562 20.555 19.000 -0.011 0.000 1.223 378 A HN 0.326 nan 8.150 nan 0.000 0.425 379 V N 2.634 122.499 119.914 -0.081 0.000 2.531 379 V HA 0.613 4.662 4.120 -0.119 0.000 0.301 379 V C -0.236 175.749 176.094 -0.182 0.000 1.034 379 V CA -0.344 61.851 62.300 -0.175 0.000 0.865 379 V CB 1.574 33.286 31.823 -0.184 0.000 0.995 379 V HN 1.027 nan 8.190 nan 0.000 0.424 380 E N 2.393 122.418 120.200 -0.292 0.000 2.446 380 E HA 0.595 4.874 4.350 -0.119 0.000 0.276 380 E C -1.812 174.556 176.600 -0.387 0.000 0.969 380 E CA -0.755 55.481 56.400 -0.272 0.000 0.800 380 E CB 2.685 32.403 29.700 0.030 0.000 1.341 380 E HN 0.543 nan 8.360 nan 0.000 0.460 381 W N 0.870 122.010 121.300 -0.268 0.000 2.882 381 W HA 0.409 4.996 4.660 -0.121 0.000 0.345 381 W C -0.409 176.159 176.519 0.081 0.000 1.125 381 W CA -0.255 57.040 57.345 -0.084 0.000 1.167 381 W CB 1.664 31.073 29.460 -0.086 0.000 1.431 381 W HN 0.489 nan 8.180 nan 0.000 0.543 382 E N -0.099 120.340 120.200 0.399 0.000 2.437 382 E HA 0.694 4.973 4.350 -0.119 0.000 0.280 382 E C -1.701 175.057 176.600 0.263 0.000 1.044 382 E CA -1.117 55.454 56.400 0.286 0.000 0.826 382 E CB 1.939 31.745 29.700 0.176 0.000 1.358 382 E HN 0.117 nan 8.360 nan 0.000 0.459 383 S N 0.823 116.601 115.700 0.130 0.000 2.603 383 S HA 0.332 4.730 4.470 -0.119 0.000 0.274 383 S C -0.956 173.616 174.600 -0.046 0.000 1.168 383 S CA -0.441 57.728 58.200 -0.052 0.000 0.963 383 S CB 0.377 63.418 63.200 -0.265 0.000 1.078 383 S HN 0.679 nan 8.310 nan 0.000 0.477 384 N N 2.834 121.496 118.700 -0.063 0.000 2.735 384 N HA -0.192 4.477 4.740 -0.119 0.000 0.248 384 N C 0.861 176.370 175.510 -0.002 0.000 1.083 384 N CA 1.474 54.501 53.050 -0.038 0.000 0.703 384 N CB -1.652 36.804 38.487 -0.051 0.000 1.005 384 N HN 1.613 nan 8.380 nan 0.000 0.550 385 G N -1.513 107.298 108.800 0.019 0.000 2.189 385 G HA2 -0.358 3.530 3.960 -0.119 0.000 0.267 385 G HA3 -0.358 3.530 3.960 -0.119 0.000 0.267 385 G C -0.111 174.817 174.900 0.047 0.000 0.975 385 G CA 0.739 45.860 45.100 0.034 0.000 0.644 385 G HN 0.461 nan 8.290 nan 0.000 0.537 386 Q N 0.787 120.618 119.800 0.052 0.000 2.256 386 Q HA 0.414 4.683 4.340 -0.119 0.000 0.257 386 Q C -2.313 173.754 176.000 0.111 0.000 0.936 386 Q CA -1.964 53.880 55.803 0.068 0.000 0.903 386 Q CB 2.161 30.932 28.738 0.055 0.000 1.263 386 Q HN 0.313 nan 8.270 nan 0.000 0.440 387 P HA 0.053 nan 4.420 nan 0.000 0.271 387 P C -0.578 176.844 177.300 0.204 0.000 1.220 387 P CA -0.047 63.157 63.100 0.172 0.000 0.768 387 P CB 0.953 32.742 31.700 0.148 0.000 0.848 388 E N 3.382 123.754 120.200 0.287 0.000 2.109 388 E HA 0.161 4.440 4.350 -0.119 0.000 0.278 388 E C 0.414 177.223 176.600 0.348 0.000 0.954 388 E CA -0.500 56.076 56.400 0.294 0.000 0.779 388 E CB 0.748 30.659 29.700 0.350 0.000 1.093 388 E HN 0.337 nan 8.360 nan 0.000 0.401 389 N N 1.648 120.466 118.700 0.197 0.000 2.336 389 N HA -0.056 4.613 4.740 -0.119 0.000 0.189 389 N C 0.305 175.770 175.510 -0.076 0.000 1.113 389 N CA 0.153 53.247 53.050 0.073 0.000 0.858 389 N CB 0.123 38.616 38.487 0.011 0.000 0.970 389 N HN 0.269 nan 8.380 nan 0.000 0.471 390 N N 1.081 119.789 118.700 0.013 0.000 3.303 390 N HA 0.010 4.678 4.740 -0.119 0.000 0.304 390 N C -1.255 174.224 175.510 -0.051 0.000 1.302 390 N CA -0.235 52.780 53.050 -0.058 0.000 1.213 390 N CB -0.521 37.939 38.487 -0.045 0.000 1.481 390 N HN 0.207 nan 8.380 nan 0.000 0.546 391 Y N -1.705 118.551 120.300 -0.075 0.000 2.638 391 Y HA 0.731 5.208 4.550 -0.121 0.000 0.339 391 Y C -1.031 174.868 175.900 -0.002 0.000 1.084 391 Y CA -1.260 56.786 58.100 -0.091 0.000 1.068 391 Y CB 1.184 39.579 38.460 -0.109 0.000 1.294 391 Y HN -0.279 nan 8.280 nan 0.000 0.480 392 K N 1.205 121.749 120.400 0.240 0.000 2.468 392 K HA 0.567 4.816 4.320 -0.119 0.000 0.252 392 K C -1.564 175.209 176.600 0.288 0.000 0.932 392 K CA -0.723 55.666 56.287 0.171 0.000 0.794 392 K CB 2.327 34.868 32.500 0.069 0.000 1.241 392 K HN 0.931 nan 8.250 nan 0.000 0.428 393 T N 1.329 116.041 114.554 0.263 0.000 2.824 393 T HA 0.290 4.569 4.350 -0.119 0.000 0.282 393 T C -0.029 174.772 174.700 0.168 0.000 0.993 393 T CA -0.656 61.592 62.100 0.247 0.000 0.967 393 T CB 1.382 70.407 68.868 0.262 0.000 0.960 393 T HN 0.662 nan 8.240 nan 0.000 0.441 394 T N 2.261 116.919 114.554 0.172 0.000 2.856 394 T HA 0.373 4.652 4.350 -0.119 0.000 0.306 394 T C -2.293 172.463 174.700 0.094 0.000 1.062 394 T CA -1.291 60.886 62.100 0.127 0.000 1.083 394 T CB 0.088 69.047 68.868 0.152 0.000 0.984 394 T HN 0.292 nan 8.240 nan 0.000 0.542 395 P HA 0.341 nan 4.420 nan 0.000 0.274 395 P C -2.765 174.541 177.300 0.010 0.000 1.237 395 P CA -1.819 61.303 63.100 0.035 0.000 0.793 395 P CB -0.694 31.020 31.700 0.024 0.000 0.977 396 P HA 0.070 nan 4.420 nan 0.000 0.268 396 P C -0.610 176.679 177.300 -0.018 0.000 1.204 396 P CA 0.370 63.465 63.100 -0.009 0.000 0.768 396 P CB 0.300 31.938 31.700 -0.102 0.000 0.842 397 V N 4.711 124.499 119.914 -0.209 0.000 2.459 397 V HA 0.216 4.264 4.120 -0.119 0.000 0.295 397 V C 0.128 176.132 176.094 -0.150 0.000 1.029 397 V CA -0.907 61.245 62.300 -0.246 0.000 0.874 397 V CB 1.659 33.132 31.823 -0.584 0.000 0.985 397 V HN 0.367 nan 8.190 nan 0.000 0.438 398 L N 4.442 125.618 121.223 -0.077 0.000 2.433 398 L HA 0.347 4.616 4.340 -0.119 0.000 0.275 398 L C 0.189 176.979 176.870 -0.133 0.000 1.128 398 L CA 0.707 55.343 54.840 -0.339 0.000 0.875 398 L CB 0.147 42.032 42.059 -0.289 0.000 1.171 398 L HN 0.666 nan 8.230 nan 0.000 0.463 399 D N 1.691 122.028 120.400 -0.104 0.000 2.383 399 D HA 0.121 4.690 4.640 -0.119 0.000 0.248 399 D C 1.005 177.285 176.300 -0.033 0.000 1.170 399 D CA 0.493 54.534 54.000 0.069 0.000 0.977 399 D CB 1.668 42.540 40.800 0.120 0.000 1.120 399 D HN 0.691 nan 8.370 nan 0.000 0.481 400 S N -0.084 115.612 115.700 -0.006 0.000 2.547 400 S HA -0.154 4.244 4.470 -0.119 0.000 0.235 400 S C 0.809 175.381 174.600 -0.047 0.000 0.980 400 S CA 0.649 58.833 58.200 -0.027 0.000 0.941 400 S CB -0.109 63.083 63.200 -0.013 0.000 0.763 400 S HN 0.546 nan 8.310 nan 0.000 0.532 401 D N -0.068 120.298 120.400 -0.056 0.000 2.368 401 D HA 0.279 4.848 4.640 -0.119 0.000 0.218 401 D C 1.271 177.512 176.300 -0.098 0.000 1.112 401 D CA 0.329 54.291 54.000 -0.063 0.000 0.834 401 D CB -0.432 40.343 40.800 -0.043 0.000 0.953 401 D HN 0.463 nan 8.370 nan 0.000 0.505 402 G N 0.205 108.922 108.800 -0.138 0.000 2.157 402 G HA2 -0.268 3.621 3.960 -0.119 0.000 0.248 402 G HA3 -0.268 3.621 3.960 -0.119 0.000 0.248 402 G C 0.365 175.127 174.900 -0.230 0.000 0.979 402 G CA 0.521 45.504 45.100 -0.196 0.000 0.650 402 G HN 0.870 nan 8.290 nan 0.000 0.529 403 S N -0.865 114.717 115.700 -0.196 0.000 2.747 403 S HA 0.888 5.286 4.470 -0.119 0.000 0.300 403 S C -0.312 174.053 174.600 -0.390 0.000 1.121 403 S CA -0.886 57.233 58.200 -0.135 0.000 0.995 403 S CB 1.977 65.161 63.200 -0.027 0.000 1.113 403 S HN 0.451 nan 8.310 nan 0.000 0.547 404 F N 0.717 120.455 119.950 -0.352 0.000 2.523 404 F HA 0.772 5.231 4.527 -0.113 0.000 0.329 404 F C -0.170 175.156 175.800 -0.790 0.000 1.061 404 F CA -0.896 56.714 58.000 -0.651 0.000 0.967 404 F CB 1.895 40.282 39.000 -1.021 0.000 1.218 404 F HN 0.768 nan 8.300 nan 0.000 0.480 405 F N 1.633 121.413 119.950 -0.284 0.000 2.662 405 F HA 0.888 5.345 4.527 -0.116 0.000 0.312 405 F C -2.088 173.796 175.800 0.139 0.000 1.113 405 F CA -1.482 56.494 58.000 -0.041 0.000 0.951 405 F CB 1.423 40.402 39.000 -0.035 0.000 1.344 405 F HN 0.409 nan 8.300 nan 0.000 0.462 406 L N -0.114 121.295 121.223 0.309 0.000 2.765 406 L HA 0.740 5.009 4.340 -0.119 0.000 0.263 406 L C -2.389 174.606 176.870 0.209 0.000 1.068 406 L CA -1.454 53.498 54.840 0.186 0.000 0.903 406 L CB 1.493 43.672 42.059 0.201 0.000 1.512 406 L HN 0.765 nan 8.230 nan 0.000 0.404 407 Y N -0.576 119.872 120.300 0.246 0.000 2.477 407 Y HA 0.767 5.245 4.550 -0.120 0.000 0.347 407 Y C -0.149 175.869 175.900 0.197 0.000 0.981 407 Y CA -0.389 57.849 58.100 0.230 0.000 1.033 407 Y CB 2.564 41.160 38.460 0.227 0.000 1.245 407 Y HN 0.814 nan 8.280 nan 0.000 0.455 408 S N 3.289 119.223 115.700 0.390 0.000 2.502 408 S HA 0.539 4.938 4.470 -0.119 0.000 0.304 408 S C -1.318 173.533 174.600 0.419 0.000 1.097 408 S CA -0.795 57.642 58.200 0.395 0.000 1.045 408 S CB 0.734 64.171 63.200 0.396 0.000 1.019 408 S HN 0.627 nan 8.310 nan 0.000 0.481 409 K N 4.401 124.956 120.400 0.258 0.000 2.450 409 K HA 0.535 4.784 4.320 -0.119 0.000 0.257 409 K C -1.504 174.997 176.600 -0.165 0.000 0.953 409 K CA -0.792 55.520 56.287 0.040 0.000 0.844 409 K CB 1.070 33.582 32.500 0.019 0.000 1.103 409 K HN 0.549 nan 8.250 nan 0.000 0.429 410 L N 3.566 124.439 121.223 -0.583 0.000 2.295 410 L HA 0.456 4.724 4.340 -0.119 0.000 0.285 410 L C -1.012 175.553 176.870 -0.509 0.000 1.035 410 L CA 0.295 54.693 54.840 -0.736 0.000 0.806 410 L CB 1.873 42.997 42.059 -1.558 0.000 1.214 410 L HN 0.582 nan 8.230 nan 0.000 0.426 411 T N 5.493 119.853 114.554 -0.324 0.000 2.758 411 T HA 0.632 4.910 4.350 -0.119 0.000 0.285 411 T C -0.463 174.096 174.700 -0.235 0.000 0.981 411 T CA -0.341 61.605 62.100 -0.256 0.000 0.965 411 T CB 1.018 69.790 68.868 -0.160 0.000 0.927 411 T HN 0.605 nan 8.240 nan 0.000 0.448 412 V N 0.113 119.875 119.914 -0.254 0.000 3.001 412 V HA 0.646 4.695 4.120 -0.119 0.000 0.314 412 V C -0.629 175.421 176.094 -0.074 0.000 1.099 412 V CA -1.334 60.864 62.300 -0.170 0.000 0.989 412 V CB 1.886 33.533 31.823 -0.292 0.000 1.040 412 V HN 0.536 nan 8.190 nan 0.000 0.434 413 D N 2.147 122.549 120.400 0.005 0.000 2.450 413 D HA 0.095 4.663 4.640 -0.119 0.000 0.247 413 D C 1.021 177.363 176.300 0.071 0.000 1.162 413 D CA 0.480 54.499 54.000 0.033 0.000 0.879 413 D CB 1.472 42.306 40.800 0.055 0.000 1.163 413 D HN 0.839 nan 8.370 nan 0.000 0.472 414 K N 1.698 122.132 120.400 0.056 0.000 2.127 414 K HA -0.249 3.999 4.320 -0.119 0.000 0.208 414 K C 1.712 178.407 176.600 0.157 0.000 1.047 414 K CA 1.750 58.099 56.287 0.103 0.000 0.927 414 K CB 0.073 32.613 32.500 0.067 0.000 0.716 414 K HN 0.458 nan 8.250 nan 0.000 0.450 415 S N 0.690 116.458 115.700 0.113 0.000 2.359 415 S HA -0.197 4.202 4.470 -0.119 0.000 0.224 415 S C 1.905 176.588 174.600 0.137 0.000 1.035 415 S CA 1.183 59.447 58.200 0.105 0.000 1.018 415 S CB -0.502 62.742 63.200 0.074 0.000 0.876 415 S HN 0.391 nan 8.310 nan 0.000 0.448 416 R N -0.108 120.498 120.500 0.177 0.000 2.091 416 R HA -0.070 4.198 4.340 -0.119 0.000 0.238 416 R C 2.236 178.732 176.300 0.327 0.000 1.136 416 R CA 1.574 57.821 56.100 0.245 0.000 0.959 416 R CB -0.445 30.051 30.300 0.326 0.000 0.856 416 R HN 0.693 nan 8.270 nan 0.000 0.437 417 W N 2.121 123.506 121.300 0.142 0.000 2.378 417 W HA -0.199 4.389 4.660 -0.119 0.000 0.313 417 W C 1.428 178.012 176.519 0.108 0.000 1.197 417 W CA 1.310 58.737 57.345 0.138 0.000 1.304 417 W CB -0.103 29.376 29.460 0.031 0.000 1.148 417 W HN 0.163 nan 8.180 nan 0.000 0.494 418 Q N 0.209 120.064 119.800 0.092 0.000 2.364 418 Q HA -0.225 4.044 4.340 -0.119 0.000 0.209 418 Q C 1.928 177.882 176.000 -0.077 0.000 0.977 418 Q CA 1.205 56.990 55.803 -0.029 0.000 0.885 418 Q CB -0.264 28.520 28.738 0.078 0.000 0.941 418 Q HN 0.508 nan 8.270 nan 0.000 0.464 419 Q N -1.047 118.727 119.800 -0.043 0.000 2.403 419 Q HA 0.080 4.349 4.340 -0.119 0.000 0.203 419 Q C 0.799 176.746 176.000 -0.089 0.000 0.932 419 Q CA 0.405 56.182 55.803 -0.043 0.000 0.945 419 Q CB 0.709 29.449 28.738 0.003 0.000 1.045 419 Q HN 0.525 nan 8.270 nan 0.000 0.511 420 G N 1.001 109.697 108.800 -0.173 0.000 2.157 420 G HA2 -0.230 3.658 3.960 -0.119 0.000 0.239 420 G HA3 -0.230 3.658 3.960 -0.119 0.000 0.239 420 G C -0.061 174.747 174.900 -0.153 0.000 0.982 420 G CA -0.356 44.627 45.100 -0.195 0.000 0.650 420 G HN 0.290 nan 8.290 nan 0.000 0.527 421 N N 0.273 118.913 118.700 -0.100 0.000 2.412 421 N HA 0.244 4.912 4.740 -0.119 0.000 0.254 421 N C 0.409 175.805 175.510 -0.191 0.000 1.232 421 N CA 0.572 53.530 53.050 -0.153 0.000 0.880 421 N CB 1.295 39.694 38.487 -0.147 0.000 1.076 421 N HN 0.135 nan 8.380 nan 0.000 0.458 422 V N 4.568 124.322 119.914 -0.267 0.000 2.407 422 V HA 0.362 4.411 4.120 -0.119 0.000 0.278 422 V C -0.169 175.761 176.094 -0.273 0.000 1.037 422 V CA -0.305 61.917 62.300 -0.130 0.000 0.900 422 V CB 0.042 31.830 31.823 -0.058 0.000 0.983 422 V HN 0.379 nan 8.190 nan 0.000 0.459 423 F N 1.899 121.978 119.950 0.215 0.000 2.522 423 F HA 0.684 5.139 4.527 -0.120 0.000 0.324 423 F C 0.573 176.542 175.800 0.282 0.000 1.077 423 F CA -0.335 57.837 58.000 0.287 0.000 0.944 423 F CB 2.244 41.473 39.000 0.381 0.000 1.175 423 F HN 0.367 nan 8.300 nan 0.000 0.468 424 S N 0.642 116.594 115.700 0.421 0.000 2.542 424 S HA 0.442 4.841 4.470 -0.119 0.000 0.293 424 S C -1.514 173.036 174.600 -0.084 0.000 1.089 424 S CA -0.695 57.599 58.200 0.157 0.000 0.961 424 S CB 1.914 65.155 63.200 0.068 0.000 1.062 424 S HN 0.772 nan 8.310 nan 0.000 0.483 425 c N 3.433 121.756 118.600 -0.462 0.000 2.251 425 c HA 0.685 5.184 4.570 -0.119 0.000 0.323 425 c C 0.062 173.795 174.090 -0.596 0.000 1.241 425 c CA -0.398 55.345 56.329 -0.976 0.000 1.601 425 c CB -1.104 40.706 42.510 -1.167 0.000 2.251 425 c HN 0.813 nan 8.230 nan 0.000 0.488 426 S N 4.600 119.984 115.700 -0.526 0.000 2.438 426 S HA 0.601 4.999 4.470 -0.119 0.000 0.293 426 S C -0.417 173.914 174.600 -0.448 0.000 1.141 426 S CA -0.501 57.422 58.200 -0.461 0.000 1.080 426 S CB 1.237 64.317 63.200 -0.201 0.000 0.978 426 S HN 0.680 nan 8.310 nan 0.000 0.479 427 V N 4.790 124.394 119.914 -0.516 0.000 2.604 427 V HA 0.495 4.543 4.120 -0.119 0.000 0.305 427 V C -0.362 175.572 176.094 -0.265 0.000 1.043 427 V CA -0.548 61.535 62.300 -0.362 0.000 0.888 427 V CB 1.744 33.351 31.823 -0.359 0.000 0.995 427 V HN 0.857 nan 8.190 nan 0.000 0.429 428 M N 4.434 123.971 119.600 -0.105 0.000 2.190 428 M HA 0.576 4.985 4.480 -0.119 0.000 0.312 428 M C -1.145 175.168 176.300 0.022 0.000 0.990 428 M CA -0.334 54.989 55.300 0.039 0.000 0.927 428 M CB 1.586 34.253 32.600 0.112 0.000 1.571 428 M HN 0.895 nan 8.290 nan 0.000 0.427 429 H N 0.266 119.290 119.070 -0.077 0.000 3.079 429 H HA 0.160 4.645 4.556 -0.118 0.000 0.356 429 H C 0.171 175.426 175.328 -0.121 0.000 1.221 429 H CA -0.444 55.529 56.048 -0.125 0.000 1.185 429 H CB 1.537 31.199 29.762 -0.167 0.000 1.882 429 H HN 0.770 nan 8.280 nan 0.000 0.543 430 E N 2.241 122.058 120.200 -0.637 0.000 2.204 430 E HA -0.112 4.167 4.350 -0.119 0.000 0.195 430 E C 1.121 177.686 176.600 -0.058 0.000 0.990 430 E CA 1.235 57.328 56.400 -0.511 0.000 0.821 430 E CB 0.039 29.467 29.700 -0.454 0.000 0.750 430 E HN 0.447 nan 8.360 nan 0.000 0.477 431 A N 0.984 123.905 122.820 0.168 0.000 2.251 431 A HA 0.219 4.468 4.320 -0.119 0.000 0.209 431 A C 0.958 178.682 177.584 0.233 0.000 1.187 431 A CA -0.133 52.062 52.037 0.263 0.000 0.823 431 A CB -0.180 19.032 19.000 0.354 0.000 0.846 431 A HN 0.166 nan 8.150 nan 0.000 0.486 432 L N -0.446 120.916 121.223 0.233 0.000 2.421 432 L HA 0.241 4.510 4.340 -0.119 0.000 0.263 432 L C 0.618 177.616 176.870 0.212 0.000 1.122 432 L CA -0.934 54.017 54.840 0.184 0.000 0.804 432 L CB 0.504 42.647 42.059 0.140 0.000 1.150 432 L HN 0.427 nan 8.230 nan 0.000 0.457 433 H N 3.416 122.545 119.070 0.098 0.000 3.004 433 H HA -0.000 4.485 4.556 -0.118 0.000 0.316 433 H C 0.352 175.726 175.328 0.077 0.000 1.014 433 H CA 0.327 56.421 56.048 0.076 0.000 1.454 433 H CB 0.120 29.910 29.762 0.047 0.000 1.472 433 H HN 0.516 nan 8.280 nan 0.000 0.571 434 N N 3.918 122.352 118.700 -0.443 0.000 2.714 434 N HA -0.278 4.391 4.740 -0.119 0.000 0.250 434 N C -0.354 175.079 175.510 -0.127 0.000 1.117 434 N CA 1.474 54.280 53.050 -0.407 0.000 0.719 434 N CB -1.911 36.342 38.487 -0.390 0.000 1.081 434 N HN 1.027 nan 8.380 nan 0.000 0.557 435 H N -4.261 114.806 119.070 -0.005 0.000 3.010 435 H HA -0.269 4.216 4.556 -0.119 0.000 0.272 435 H C -0.194 175.219 175.328 0.142 0.000 1.151 435 H CA 1.442 57.521 56.048 0.053 0.000 1.159 435 H CB -1.398 28.379 29.762 0.026 0.000 1.295 435 H HN 0.622 nan 8.280 nan 0.000 0.344 436 Y N -0.598 119.743 120.300 0.067 0.000 2.588 436 Y HA 0.540 5.017 4.550 -0.121 0.000 0.343 436 Y C -0.476 175.429 175.900 0.008 0.000 1.065 436 Y CA -0.248 57.863 58.100 0.018 0.000 1.038 436 Y CB 2.753 41.209 38.460 -0.006 0.000 1.297 436 Y HN 0.094 nan 8.280 nan 0.000 0.467 437 T N 3.189 117.463 114.554 -0.468 0.000 2.977 437 T HA 0.312 4.590 4.350 -0.119 0.000 0.345 437 T C -2.253 172.072 174.700 -0.624 0.000 1.562 437 T CA -0.539 61.353 62.100 -0.347 0.000 1.090 437 T CB 1.659 70.409 68.868 -0.198 0.000 1.383 437 T HN 0.726 nan 8.240 nan 0.000 0.484 438 Q N 2.097 121.678 119.800 -0.365 0.000 2.305 438 Q HA 0.690 4.959 4.340 -0.119 0.000 0.271 438 Q C -1.828 174.064 176.000 -0.181 0.000 1.046 438 Q CA -0.820 54.794 55.803 -0.316 0.000 0.798 438 Q CB 1.471 30.108 28.738 -0.167 0.000 1.286 438 Q HN 0.365 nan 8.270 nan 0.000 0.435 439 K N 1.259 121.545 120.400 -0.190 0.000 2.426 439 K HA 0.453 4.702 4.320 -0.119 0.000 0.254 439 K C -1.147 175.425 176.600 -0.047 0.000 0.936 439 K CA -0.402 55.822 56.287 -0.105 0.000 0.801 439 K CB 1.906 34.334 32.500 -0.120 0.000 1.139 439 K HN 0.674 nan 8.250 nan 0.000 0.424 440 S N 2.414 118.131 115.700 0.028 0.000 2.652 440 S HA 0.736 5.135 4.470 -0.119 0.000 0.270 440 S C -0.679 174.028 174.600 0.178 0.000 1.243 440 S CA -0.801 57.462 58.200 0.106 0.000 0.999 440 S CB 1.025 64.277 63.200 0.087 0.000 0.973 440 S HN 0.402 nan 8.310 nan 0.000 0.544 441 L N 1.242 122.637 121.223 0.286 0.000 2.526 441 L HA 0.721 4.990 4.340 -0.119 0.000 0.263 441 L C -0.763 176.371 176.870 0.439 0.000 0.943 441 L CA 0.339 55.410 54.840 0.385 0.000 0.859 441 L CB 1.925 44.279 42.059 0.492 0.000 1.313 441 L HN 1.219 nan 8.230 nan 0.000 0.406 442 S N 3.491 119.366 115.700 0.292 0.000 2.615 442 S HA 0.675 5.073 4.470 -0.119 0.000 0.269 442 S C -0.971 173.450 174.600 -0.298 0.000 1.161 442 S CA -0.870 57.297 58.200 -0.055 0.000 0.817 442 S CB 0.911 64.080 63.200 -0.052 0.000 1.131 442 S HN 0.777 nan 8.310 nan 0.000 0.467 443 L N 0.000 120.789 121.223 -0.723 0.000 2.949 443 L HA 0.000 4.269 4.340 -0.119 0.000 0.249 443 L CA 0.000 54.533 54.840 -0.512 0.000 0.813 443 L CB 0.000 41.678 42.059 -0.635 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502