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 2dts_1_B DATA FIRST_RESID 237 DATA SEQUENCE GPSVFLFPPK PKDTLMISRT PEVTcVVVDV SHEDPEVKFN WYVDGVEVHN DATA SEQUENCE AKTKPREEQY NSTYRVVSVL TVLHQDWLNG KEYKcKVSNK ALPAPIEKTI DATA SEQUENCE SKAKGQPREP QVYTLPPSRD ELTKNQVSLT cLVKGFYPSD IAVEWESNGQ DATA SEQUENCE PENNYKTTPP VLDSDGSFFL YSKLTVDKSR WQQGNVFScS VMHEALHNHY DATA SEQUENCE TQKSLSLS 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 3.964 3.960 0.007 0.000 0.244 237 G C 0.000 174.908 174.900 0.013 0.000 0.946 237 G CA 0.000 45.114 45.100 0.024 0.000 0.502 238 P HA 0.484 nan 4.420 nan 0.000 0.271 238 P C -0.432 176.841 177.300 -0.045 0.000 1.226 238 P CA 0.050 63.151 63.100 -0.000 0.000 0.765 238 P CB 1.260 32.950 31.700 -0.016 0.000 0.835 239 S N 1.069 116.743 115.700 -0.044 0.000 2.651 239 S HA 0.603 5.077 4.470 0.007 0.000 0.291 239 S C -0.239 174.198 174.600 -0.271 0.000 1.141 239 S CA -0.680 57.401 58.200 -0.198 0.000 1.027 239 S CB 1.417 64.503 63.200 -0.190 0.000 1.043 239 S HN 0.229 nan 8.310 nan 0.000 0.530 240 V N 2.440 122.047 119.914 -0.511 0.000 2.588 240 V HA 0.573 4.697 4.120 0.007 0.000 0.304 240 V C -1.477 174.222 176.094 -0.657 0.000 1.042 240 V CA -0.598 61.475 62.300 -0.377 0.000 0.877 240 V CB 1.052 32.746 31.823 -0.216 0.000 0.996 240 V HN 0.777 nan 8.190 nan 0.000 0.425 241 F N 4.683 124.625 119.950 -0.013 0.000 2.518 241 F HA 0.702 5.233 4.527 0.007 0.000 0.323 241 F C -0.441 175.183 175.800 -0.293 0.000 1.129 241 F CA -0.699 57.189 58.000 -0.188 0.000 0.920 241 F CB 1.923 40.836 39.000 -0.146 0.000 1.160 241 F HN 0.310 nan 8.300 nan 0.000 0.440 242 L N 4.229 125.292 121.223 -0.266 0.000 2.329 242 L HA 0.727 5.071 4.340 0.007 0.000 0.279 242 L C -1.686 174.972 176.870 -0.354 0.000 1.014 242 L CA -0.644 54.102 54.840 -0.157 0.000 0.814 242 L CB 0.899 42.950 42.059 -0.013 0.000 1.257 242 L HN 0.402 nan 8.230 nan 0.000 0.424 243 F N 5.506 125.543 119.950 0.146 0.000 2.556 243 F HA 0.664 5.195 4.527 0.007 0.000 0.314 243 F C -2.115 173.693 175.800 0.013 0.000 1.106 243 F CA -1.563 56.484 58.000 0.078 0.000 0.911 243 F CB 1.842 40.866 39.000 0.041 0.000 1.190 243 F HN 0.409 nan 8.300 nan 0.000 0.448 244 P HA 0.292 nan 4.420 nan 0.000 0.276 244 P C -2.790 174.349 177.300 -0.269 0.000 1.261 244 P CA -1.706 61.325 63.100 -0.114 0.000 0.800 244 P CB 0.391 32.095 31.700 0.006 0.000 1.066 245 P HA 0.117 nan 4.420 nan 0.000 0.269 245 P C -0.073 176.994 177.300 -0.388 0.000 1.209 245 P CA 0.197 62.961 63.100 -0.561 0.000 0.776 245 P CB 0.103 31.276 31.700 -0.878 0.000 0.876 246 K N 3.935 124.174 120.400 -0.268 0.000 2.355 246 K HA 0.085 4.409 4.320 0.007 0.000 0.270 246 K C -1.685 174.794 176.600 -0.202 0.000 1.003 246 K CA -1.678 54.498 56.287 -0.186 0.000 0.957 246 K CB -0.680 31.740 32.500 -0.133 0.000 0.939 246 K HN 0.250 nan 8.250 nan 0.000 0.482 247 P HA -0.202 nan 4.420 nan 0.000 0.214 247 P C 1.213 178.448 177.300 -0.108 0.000 1.163 247 P CA 1.495 64.520 63.100 -0.126 0.000 0.889 247 P CB 0.215 31.859 31.700 -0.093 0.000 0.790 248 K N -0.565 119.790 120.400 -0.076 0.000 2.113 248 K HA -0.208 4.116 4.320 0.007 0.000 0.208 248 K C 1.492 178.075 176.600 -0.029 0.000 1.047 248 K CA 1.905 58.170 56.287 -0.036 0.000 0.928 248 K CB -0.432 32.057 32.500 -0.018 0.000 0.716 248 K HN 0.056 nan 8.250 nan 0.000 0.446 249 D N -0.697 119.661 120.400 -0.071 0.000 2.178 249 D HA -0.115 4.529 4.640 0.007 0.000 0.202 249 D C 1.846 178.116 176.300 -0.051 0.000 0.974 249 D CA 1.725 55.682 54.000 -0.071 0.000 0.841 249 D CB -0.335 40.370 40.800 -0.157 0.000 0.953 249 D HN 0.438 nan 8.370 nan 0.000 0.478 250 T N -1.695 112.793 114.554 -0.109 0.000 3.067 250 T HA 0.062 4.416 4.350 0.007 0.000 0.261 250 T C 1.943 176.742 174.700 0.165 0.000 1.110 250 T CA 0.257 62.345 62.100 -0.020 0.000 1.113 250 T CB -0.224 68.577 68.868 -0.111 0.000 0.917 250 T HN 0.109 nan 8.240 nan 0.000 0.499 251 L N -0.661 120.601 121.223 0.064 0.000 2.529 251 L HA 0.461 4.805 4.340 0.007 0.000 0.223 251 L C 0.929 177.914 176.870 0.191 0.000 1.113 251 L CA 0.251 55.120 54.840 0.049 0.000 0.861 251 L CB -0.059 41.949 42.059 -0.086 0.000 1.012 251 L HN 0.267 nan 8.230 nan 0.000 0.461 252 M N 0.856 120.536 119.600 0.133 0.000 2.142 252 M HA 0.192 4.676 4.480 0.007 0.000 0.299 252 M C 0.900 177.161 176.300 -0.064 0.000 0.960 252 M CA -0.518 54.808 55.300 0.043 0.000 0.920 252 M CB 2.472 35.097 32.600 0.041 0.000 1.541 252 M HN -0.078 nan 8.290 nan 0.000 0.429 253 I N 0.604 121.007 120.570 -0.279 0.000 2.423 253 I HA -0.152 4.022 4.170 0.007 0.000 0.254 253 I C 1.570 177.565 176.117 -0.204 0.000 1.151 253 I CA 1.897 62.877 61.300 -0.533 0.000 1.421 253 I CB -1.922 35.864 38.000 -0.356 0.000 1.079 253 I HN 0.641 nan 8.210 nan 0.000 0.431 254 S N 0.648 116.305 115.700 -0.071 0.000 2.496 254 S HA 0.153 4.627 4.470 0.007 0.000 0.224 254 S C 1.141 175.762 174.600 0.034 0.000 0.996 254 S CA -0.292 57.900 58.200 -0.013 0.000 0.927 254 S CB -0.159 63.025 63.200 -0.027 0.000 0.774 254 S HN 0.434 nan 8.310 nan 0.000 0.524 255 R N 1.448 121.994 120.500 0.076 0.000 2.543 255 R HA 0.451 4.795 4.340 0.007 0.000 0.268 255 R C -0.690 175.675 176.300 0.109 0.000 1.067 255 R CA -0.106 56.035 56.100 0.068 0.000 1.142 255 R CB 0.110 30.445 30.300 0.057 0.000 1.110 255 R HN 0.052 nan 8.270 nan 0.000 0.549 256 T N 3.950 118.498 114.554 -0.010 0.000 2.963 256 T HA 0.272 4.626 4.350 0.007 0.000 0.343 256 T C -2.267 172.313 174.700 -0.200 0.000 1.146 256 T CA -1.313 60.730 62.100 -0.095 0.000 1.016 256 T CB 1.226 70.046 68.868 -0.079 0.000 1.046 256 T HN 0.368 nan 8.240 nan 0.000 0.496 257 P HA 0.365 nan 4.420 nan 0.000 0.284 257 P C -0.741 176.338 177.300 -0.369 0.000 1.253 257 P CA -0.474 62.402 63.100 -0.373 0.000 0.800 257 P CB 1.160 32.562 31.700 -0.497 0.000 0.961 258 E N 1.443 121.433 120.200 -0.350 0.000 2.356 258 E HA 0.457 4.811 4.350 0.007 0.000 0.275 258 E C -0.885 175.512 176.600 -0.339 0.000 0.904 258 E CA -1.242 54.955 56.400 -0.338 0.000 0.757 258 E CB 2.112 31.656 29.700 -0.260 0.000 1.232 258 E HN 0.218 nan 8.360 nan 0.000 0.442 259 V N -0.078 119.632 119.914 -0.340 0.000 2.567 259 V HA 0.639 4.763 4.120 0.007 0.000 0.289 259 V C -0.387 175.710 176.094 0.006 0.000 1.049 259 V CA -0.160 62.045 62.300 -0.158 0.000 0.969 259 V CB 1.246 33.024 31.823 -0.074 0.000 0.995 259 V HN 0.728 nan 8.190 nan 0.000 0.471 260 T N 4.302 118.968 114.554 0.187 0.000 2.812 260 T HA 0.371 4.725 4.350 0.007 0.000 0.282 260 T C -0.588 174.370 174.700 0.430 0.000 0.990 260 T CA -0.241 62.019 62.100 0.267 0.000 0.960 260 T CB 1.116 70.102 68.868 0.196 0.000 0.948 260 T HN 1.015 nan 8.240 nan 0.000 0.438 261 c N 4.919 123.782 118.600 0.438 0.000 2.251 261 c HA 0.657 5.231 4.570 0.007 0.000 0.323 261 c C -0.023 174.269 174.090 0.336 0.000 1.241 261 c CA -0.336 56.203 56.329 0.350 0.000 1.601 261 c CB -1.455 41.211 42.510 0.260 0.000 2.251 261 c HN 0.738 nan 8.230 nan 0.000 0.488 262 V N 7.397 127.542 119.914 0.385 0.000 2.394 262 V HA 0.449 4.573 4.120 0.007 0.000 0.282 262 V C -0.000 176.306 176.094 0.354 0.000 1.031 262 V CA -0.307 62.230 62.300 0.395 0.000 0.881 262 V CB 1.538 33.666 31.823 0.507 0.000 0.982 262 V HN 0.659 nan 8.190 nan 0.000 0.451 263 V N 6.139 126.248 119.914 0.326 0.000 2.459 263 V HA 0.617 4.741 4.120 0.007 0.000 0.295 263 V C 0.074 176.310 176.094 0.236 0.000 1.029 263 V CA -0.434 62.002 62.300 0.227 0.000 0.874 263 V CB 1.758 33.678 31.823 0.162 0.000 0.985 263 V HN 0.762 nan 8.190 nan 0.000 0.438 264 V N 0.550 120.601 119.914 0.228 0.000 3.204 264 V HA 0.703 4.827 4.120 0.007 0.000 0.316 264 V C 0.325 176.518 176.094 0.165 0.000 1.160 264 V CA -0.847 61.587 62.300 0.223 0.000 1.044 264 V CB 1.545 33.538 31.823 0.284 0.000 1.136 264 V HN 0.748 nan 8.190 nan 0.000 0.455 265 D N -0.738 119.755 120.400 0.155 0.000 2.860 265 D HA -0.145 4.499 4.640 0.007 0.000 0.229 265 D C 0.237 176.609 176.300 0.120 0.000 1.169 265 D CA 1.085 55.160 54.000 0.125 0.000 0.737 265 D CB -1.522 39.339 40.800 0.102 0.000 1.080 265 D HN 0.680 nan 8.370 nan 0.000 0.424 266 V N 0.769 120.773 119.914 0.150 0.000 2.599 266 V HA 0.090 4.214 4.120 0.007 0.000 0.300 266 V C 1.520 177.733 176.094 0.198 0.000 1.034 266 V CA 0.005 62.392 62.300 0.145 0.000 1.115 266 V CB 1.087 33.006 31.823 0.160 0.000 0.934 266 V HN 0.389 nan 8.190 nan 0.000 0.485 267 S N 2.707 118.493 115.700 0.143 0.000 2.563 267 S HA -0.062 4.412 4.470 0.007 0.000 0.269 267 S C 0.994 175.792 174.600 0.329 0.000 1.364 267 S CA 0.284 58.591 58.200 0.178 0.000 1.010 267 S CB 0.172 63.436 63.200 0.107 0.000 0.877 267 S HN 0.808 nan 8.310 nan 0.000 0.549 268 H N 0.536 119.743 119.070 0.229 0.000 2.462 268 H HA 0.069 4.629 4.556 0.007 0.000 0.292 268 H C 1.787 177.249 175.328 0.223 0.000 1.049 268 H CA 2.015 58.279 56.048 0.360 0.000 1.334 268 H CB 0.077 29.957 29.762 0.196 0.000 1.404 268 H HN 0.832 nan 8.280 nan 0.000 0.544 269 E N -0.724 119.568 120.200 0.154 0.000 2.102 269 E HA -0.017 4.337 4.350 0.007 0.000 0.190 269 E C 0.018 176.600 176.600 -0.031 0.000 0.971 269 E CA 0.847 57.276 56.400 0.048 0.000 0.821 269 E CB 0.470 30.210 29.700 0.066 0.000 0.777 269 E HN 0.402 nan 8.360 nan 0.000 0.460 270 D N 0.558 120.939 120.400 -0.032 0.000 2.980 270 D HA 0.068 4.712 4.640 0.007 0.000 0.333 270 D C -2.025 174.215 176.300 -0.101 0.000 1.356 270 D CA -1.245 52.719 54.000 -0.060 0.000 0.847 270 D CB 0.555 41.338 40.800 -0.029 0.000 1.122 270 D HN 0.085 nan 8.370 nan 0.000 0.475 271 P HA -0.052 nan 4.420 nan 0.000 0.251 271 P C -0.333 176.873 177.300 -0.157 0.000 1.251 271 P CA 0.308 63.253 63.100 -0.258 0.000 0.763 271 P CB 0.091 31.387 31.700 -0.672 0.000 1.067 272 E N 0.766 120.898 120.200 -0.113 0.000 1.996 272 E HA 0.234 4.588 4.350 0.007 0.000 0.280 272 E C 0.169 176.724 176.600 -0.075 0.000 1.092 272 E CA -0.443 55.914 56.400 -0.072 0.000 0.862 272 E CB 0.493 30.157 29.700 -0.059 0.000 1.066 272 E HN 0.052 nan 8.360 nan 0.000 0.396 273 V N 0.656 120.523 119.914 -0.078 0.000 2.555 273 V HA 0.605 4.730 4.120 0.007 0.000 0.302 273 V C -0.387 175.605 176.094 -0.169 0.000 1.038 273 V CA -1.130 61.068 62.300 -0.170 0.000 0.887 273 V CB 1.596 33.272 31.823 -0.245 0.000 0.991 273 V HN 0.576 nan 8.190 nan 0.000 0.434 274 K N 3.428 123.695 120.400 -0.221 0.000 2.156 274 K HA 0.677 5.001 4.320 0.007 0.000 0.254 274 K C -1.691 174.686 176.600 -0.372 0.000 0.950 274 K CA -0.578 55.623 56.287 -0.144 0.000 0.849 274 K CB 1.887 34.373 32.500 -0.023 0.000 1.100 274 K HN 0.558 nan 8.250 nan 0.000 0.434 275 F N 1.631 121.592 119.950 0.018 0.000 2.426 275 F HA 0.365 4.896 4.527 0.007 0.000 0.348 275 F C 0.079 175.872 175.800 -0.012 0.000 1.124 275 F CA -0.817 57.160 58.000 -0.037 0.000 1.008 275 F CB 1.568 40.614 39.000 0.078 0.000 1.139 275 F HN 0.481 nan 8.300 nan 0.000 0.452 276 N N 2.682 121.401 118.700 0.032 0.000 2.370 276 N HA 0.381 5.125 4.740 0.007 0.000 0.303 276 N C -1.662 173.810 175.510 -0.062 0.000 1.103 276 N CA -0.523 52.542 53.050 0.024 0.000 0.848 276 N CB 2.015 40.569 38.487 0.111 0.000 1.235 276 N HN 0.626 nan 8.380 nan 0.000 0.496 277 W N 1.515 122.703 121.300 -0.188 0.000 2.968 277 W HA 0.356 5.020 4.660 0.007 0.000 0.337 277 W C -1.174 175.164 176.519 -0.302 0.000 1.060 277 W CA -0.559 56.756 57.345 -0.050 0.000 1.240 277 W CB 0.964 30.407 29.460 -0.028 0.000 1.370 277 W HN 0.375 nan 8.180 nan 0.000 0.459 278 Y N 2.222 122.655 120.300 0.222 0.000 2.409 278 Y HA 0.652 5.206 4.550 0.007 0.000 0.343 278 Y C -0.170 175.767 175.900 0.062 0.000 0.973 278 Y CA -1.696 56.458 58.100 0.091 0.000 1.064 278 Y CB 1.463 39.942 38.460 0.031 0.000 1.207 278 Y HN -0.028 nan 8.280 nan 0.000 0.452 279 V N 2.896 122.868 119.914 0.096 0.000 2.334 279 V HA 0.247 4.371 4.120 0.007 0.000 0.281 279 V C -0.635 175.403 176.094 -0.093 0.000 1.016 279 V CA -1.087 61.135 62.300 -0.130 0.000 0.832 279 V CB 0.963 32.680 31.823 -0.178 0.000 0.999 279 V HN 0.844 nan 8.190 nan 0.000 0.439 280 D N 4.721 125.045 120.400 -0.128 0.000 2.735 280 D HA -0.183 4.461 4.640 0.007 0.000 0.235 280 D C 1.428 177.725 176.300 -0.004 0.000 1.175 280 D CA 1.757 55.717 54.000 -0.066 0.000 0.683 280 D CB -0.949 39.809 40.800 -0.070 0.000 1.008 280 D HN 1.322 nan 8.370 nan 0.000 0.416 281 G N -1.821 106.998 108.800 0.031 0.000 2.270 281 G HA2 -0.367 3.597 3.960 0.007 0.000 0.268 281 G HA3 -0.367 3.597 3.960 0.007 0.000 0.268 281 G C 0.539 175.560 174.900 0.202 0.000 0.982 281 G CA 0.547 45.695 45.100 0.080 0.000 0.628 281 G HN 0.686 nan 8.290 nan 0.000 0.544 282 V N 1.134 121.134 119.914 0.142 0.000 2.407 282 V HA 0.423 4.547 4.120 0.007 0.000 0.278 282 V C 0.716 176.844 176.094 0.056 0.000 1.037 282 V CA -0.625 61.741 62.300 0.110 0.000 0.900 282 V CB 1.723 33.577 31.823 0.051 0.000 0.983 282 V HN 0.432 nan 8.190 nan 0.000 0.459 283 E N 3.330 123.503 120.200 -0.045 0.000 2.480 283 E HA 0.247 4.601 4.350 0.007 0.000 0.258 283 E C -0.330 176.104 176.600 -0.277 0.000 0.984 283 E CA -0.130 56.062 56.400 -0.347 0.000 0.930 283 E CB 0.861 30.322 29.700 -0.398 0.000 0.936 283 E HN 0.645 nan 8.360 nan 0.000 0.466 284 V N 2.417 122.137 119.914 -0.323 0.000 3.019 284 V HA 0.405 4.529 4.120 0.007 0.000 0.317 284 V C 0.138 175.945 176.094 -0.478 0.000 1.094 284 V CA -0.457 61.683 62.300 -0.267 0.000 1.000 284 V CB 1.910 33.700 31.823 -0.055 0.000 1.060 284 V HN 0.829 nan 8.190 nan 0.000 0.443 285 H N 1.262 120.324 119.070 -0.013 0.000 3.241 285 H HA 0.180 4.740 4.556 0.007 0.000 0.260 285 H C 0.990 176.296 175.328 -0.037 0.000 1.084 285 H CA 0.728 56.770 56.048 -0.008 0.000 1.203 285 H CB 0.429 30.188 29.762 -0.007 0.000 1.524 285 H HN 0.886 nan 8.280 nan 0.000 0.521 286 N N 1.627 120.329 118.700 0.002 0.000 2.501 286 N HA 0.043 4.787 4.740 0.007 0.000 0.195 286 N C 0.642 176.068 175.510 -0.140 0.000 1.213 286 N CA 0.029 53.050 53.050 -0.049 0.000 0.864 286 N CB 0.296 38.748 38.487 -0.058 0.000 0.999 286 N HN 0.033 nan 8.380 nan 0.000 0.454 287 A N 1.128 123.826 122.820 -0.202 0.000 2.425 287 A HA 0.276 4.600 4.320 0.007 0.000 0.242 287 A C 0.095 177.604 177.584 -0.126 0.000 1.077 287 A CA -0.042 51.814 52.037 -0.301 0.000 0.781 287 A CB 0.337 19.103 19.000 -0.391 0.000 1.020 287 A HN 0.323 nan 8.150 nan 0.000 0.494 288 K N 1.467 121.782 120.400 -0.142 0.000 2.640 288 K HA 0.291 4.615 4.320 0.007 0.000 0.245 288 K C -1.193 175.352 176.600 -0.092 0.000 0.962 288 K CA -0.206 56.031 56.287 -0.084 0.000 0.896 288 K CB 1.819 34.266 32.500 -0.087 0.000 1.147 288 K HN 0.628 nan 8.250 nan 0.000 0.445 289 T N 3.540 118.061 114.554 -0.054 0.000 2.727 289 T HA 0.126 4.480 4.350 0.007 0.000 0.295 289 T C 0.181 174.868 174.700 -0.023 0.000 0.915 289 T CA -0.216 61.839 62.100 -0.076 0.000 1.066 289 T CB 0.246 69.130 68.868 0.026 0.000 0.891 289 T HN 0.247 nan 8.240 nan 0.000 0.516 290 K N 3.788 124.167 120.400 -0.035 0.000 2.344 290 K HA 0.098 4.422 4.320 0.007 0.000 0.260 290 K C -2.225 174.392 176.600 0.028 0.000 0.988 290 K CA -1.202 55.083 56.287 -0.004 0.000 0.909 290 K CB -0.073 32.427 32.500 -0.001 0.000 0.968 290 K HN 0.307 nan 8.250 nan 0.000 0.505 291 P HA -0.027 nan 4.420 nan 0.000 0.261 291 P C -0.935 176.405 177.300 0.066 0.000 1.203 291 P CA 0.185 63.309 63.100 0.041 0.000 0.767 291 P CB 0.225 31.944 31.700 0.031 0.000 0.785 292 R N 2.386 122.930 120.500 0.074 0.000 2.870 292 R HA -0.132 4.212 4.340 0.007 0.000 0.283 292 R C 0.544 176.942 176.300 0.165 0.000 0.805 292 R CA 0.762 56.921 56.100 0.099 0.000 1.110 292 R CB -0.405 29.895 30.300 0.000 0.000 0.900 292 R HN 0.559 nan 8.270 nan 0.000 0.406 293 E N 2.515 122.850 120.200 0.224 0.000 2.221 293 E HA 0.180 4.534 4.350 0.007 0.000 0.268 293 E C -0.977 175.759 176.600 0.227 0.000 0.933 293 E CA -0.682 55.832 56.400 0.189 0.000 0.809 293 E CB 1.711 31.472 29.700 0.102 0.000 1.190 293 E HN 0.582 nan 8.360 nan 0.000 0.406 294 E N 1.653 121.846 120.200 -0.012 0.000 2.227 294 E HA 0.222 4.576 4.350 0.007 0.000 0.268 294 E C -0.915 175.535 176.600 -0.252 0.000 0.990 294 E CA -0.546 55.631 56.400 -0.372 0.000 0.856 294 E CB 1.155 30.665 29.700 -0.317 0.000 1.159 294 E HN 0.396 nan 8.360 nan 0.000 0.401 295 Q N 1.259 120.893 119.800 -0.277 0.000 2.553 295 Q HA 0.137 4.481 4.340 0.007 0.000 0.293 295 Q C 0.277 176.163 176.000 -0.190 0.000 1.038 295 Q CA -0.613 55.065 55.803 -0.208 0.000 0.777 295 Q CB 0.477 29.204 28.738 -0.019 0.000 1.487 295 Q HN 0.671 nan 8.270 nan 0.000 0.426 296 Y N 1.193 121.459 120.300 -0.056 0.000 2.128 296 Y HA -0.234 4.320 4.550 0.007 0.000 0.284 296 Y C 1.386 177.247 175.900 -0.064 0.000 1.154 296 Y CA 1.726 59.794 58.100 -0.054 0.000 1.149 296 Y CB -0.316 38.123 38.460 -0.035 0.000 0.976 296 Y HN 0.602 nan 8.280 nan 0.000 0.505 297 N N -0.070 118.708 118.700 0.130 0.000 3.243 297 N HA 0.040 4.784 4.740 0.007 0.000 0.310 297 N C 0.488 175.987 175.510 -0.018 0.000 1.313 297 N CA 0.627 53.706 53.050 0.048 0.000 1.204 297 N CB 0.301 38.823 38.487 0.058 0.000 1.483 297 N HN 0.147 nan 8.380 nan 0.000 0.553 298 S N -1.815 113.828 115.700 -0.094 0.000 3.123 298 S HA -0.273 4.201 4.470 0.007 0.000 0.330 298 S C 0.190 174.706 174.600 -0.139 0.000 1.248 298 S CA 1.613 59.669 58.200 -0.240 0.000 1.000 298 S CB -1.381 61.678 63.200 -0.234 0.000 1.049 298 S HN 0.761 nan 8.310 nan 0.000 0.658 299 T N -0.097 114.423 114.554 -0.057 0.000 2.918 299 T HA 0.664 5.018 4.350 0.007 0.000 0.286 299 T C -0.733 173.944 174.700 -0.039 0.000 1.026 299 T CA -0.441 61.683 62.100 0.040 0.000 1.031 299 T CB 0.585 69.499 68.868 0.077 0.000 1.046 299 T HN 0.257 nan 8.240 nan 0.000 0.479 300 Y N 1.554 121.933 120.300 0.132 0.000 2.432 300 Y HA 0.640 5.194 4.550 0.007 0.000 0.322 300 Y C 0.798 176.756 175.900 0.097 0.000 1.246 300 Y CA -0.685 57.474 58.100 0.098 0.000 1.268 300 Y CB 1.088 39.589 38.460 0.068 0.000 1.276 300 Y HN 0.406 nan 8.280 nan 0.000 0.499 301 R N 1.220 121.890 120.500 0.284 0.000 2.510 301 R HA 0.655 4.999 4.340 0.007 0.000 0.294 301 R C -2.548 173.883 176.300 0.217 0.000 1.056 301 R CA -0.459 55.771 56.100 0.216 0.000 0.918 301 R CB 1.149 31.544 30.300 0.159 0.000 1.187 301 R HN 0.538 nan 8.270 nan 0.000 0.437 302 V N 4.634 124.689 119.914 0.234 0.000 2.540 302 V HA 0.516 4.640 4.120 0.007 0.000 0.302 302 V C -0.500 175.769 176.094 0.291 0.000 1.035 302 V CA -0.819 61.636 62.300 0.258 0.000 0.873 302 V CB 1.920 33.918 31.823 0.292 0.000 0.992 302 V HN 0.465 nan 8.190 nan 0.000 0.428 303 V N 3.138 123.152 119.914 0.166 0.000 2.487 303 V HA 0.602 4.726 4.120 0.007 0.000 0.298 303 V C 0.009 175.997 176.094 -0.176 0.000 1.028 303 V CA -0.308 62.029 62.300 0.061 0.000 0.860 303 V CB 1.924 33.786 31.823 0.064 0.000 0.991 303 V HN 0.890 nan 8.190 nan 0.000 0.427 304 S N 4.092 119.538 115.700 -0.422 0.000 2.454 304 S HA 0.776 5.250 4.470 0.007 0.000 0.306 304 S C -0.937 173.628 174.600 -0.059 0.000 1.100 304 S CA -0.451 57.477 58.200 -0.454 0.000 1.087 304 S CB 1.555 64.134 63.200 -1.035 0.000 1.019 304 S HN 0.491 nan 8.310 nan 0.000 0.480 305 V N 5.830 125.668 119.914 -0.127 0.000 2.444 305 V HA 0.537 4.661 4.120 0.007 0.000 0.294 305 V C -0.629 175.244 176.094 -0.368 0.000 1.022 305 V CA -0.726 61.475 62.300 -0.165 0.000 0.850 305 V CB 1.275 33.016 31.823 -0.137 0.000 0.992 305 V HN 0.832 nan 8.190 nan 0.000 0.426 306 L N 4.669 125.533 121.223 -0.598 0.000 2.298 306 L HA 0.582 4.926 4.340 0.007 0.000 0.284 306 L C 0.462 177.052 176.870 -0.466 0.000 1.013 306 L CA 0.471 54.863 54.840 -0.747 0.000 0.824 306 L CB 1.768 42.964 42.059 -1.438 0.000 1.221 306 L HN 0.657 nan 8.230 nan 0.000 0.418 307 T N 4.296 118.651 114.554 -0.332 0.000 2.934 307 T HA 0.376 4.730 4.350 0.007 0.000 0.306 307 T C -0.288 174.286 174.700 -0.210 0.000 1.042 307 T CA 0.507 62.458 62.100 -0.248 0.000 1.145 307 T CB 0.369 69.133 68.868 -0.174 0.000 0.982 307 T HN 0.592 nan 8.240 nan 0.000 0.544 308 V N 3.173 122.958 119.914 -0.214 0.000 2.962 308 V HA 0.641 4.765 4.120 0.007 0.000 0.313 308 V C -0.543 175.504 176.094 -0.077 0.000 1.099 308 V CA -1.297 60.934 62.300 -0.115 0.000 0.971 308 V CB 1.709 33.351 31.823 -0.301 0.000 1.028 308 V HN 0.736 nan 8.190 nan 0.000 0.430 309 L N 4.526 125.794 121.223 0.075 0.000 2.410 309 L HA 0.374 4.718 4.340 0.007 0.000 0.273 309 L C 1.962 178.894 176.870 0.103 0.000 1.144 309 L CA -0.426 54.473 54.840 0.097 0.000 0.863 309 L CB 0.236 42.385 42.059 0.150 0.000 1.140 309 L HN 0.865 nan 8.230 nan 0.000 0.463 310 H N 2.723 121.838 119.070 0.075 0.000 2.304 310 H HA -0.291 4.269 4.556 0.007 0.000 0.287 310 H C 1.689 177.113 175.328 0.160 0.000 1.112 310 H CA 2.518 58.621 56.048 0.093 0.000 1.200 310 H CB 0.006 29.807 29.762 0.065 0.000 1.349 310 H HN 0.677 nan 8.280 nan 0.000 0.477 311 Q N 0.465 120.428 119.800 0.273 0.000 2.187 311 Q HA -0.061 4.283 4.340 0.007 0.000 0.199 311 Q C 1.886 177.995 176.000 0.183 0.000 0.957 311 Q CA 1.081 57.003 55.803 0.198 0.000 0.857 311 Q CB 0.048 28.875 28.738 0.149 0.000 0.929 311 Q HN 0.431 nan 8.270 nan 0.000 0.453 312 D N -0.096 120.429 120.400 0.209 0.000 2.123 312 D HA -0.179 4.465 4.640 0.007 0.000 0.196 312 D C 1.236 177.707 176.300 0.286 0.000 0.992 312 D CA 0.873 55.009 54.000 0.227 0.000 0.833 312 D CB -0.372 40.608 40.800 0.300 0.000 0.954 312 D HN 0.385 nan 8.370 nan 0.000 0.455 313 W N 1.341 122.746 121.300 0.174 0.000 2.407 313 W HA -0.067 4.597 4.660 0.006 0.000 0.305 313 W C 1.711 178.285 176.519 0.092 0.000 1.196 313 W CA 0.600 58.035 57.345 0.150 0.000 1.311 313 W CB -0.393 29.059 29.460 -0.013 0.000 1.135 313 W HN -0.029 nan 8.180 nan 0.000 0.514 314 L N 1.312 122.663 121.223 0.214 0.000 2.201 314 L HA -0.226 4.118 4.340 0.007 0.000 0.212 314 L C 1.916 178.791 176.870 0.008 0.000 1.105 314 L CA 1.047 55.941 54.840 0.090 0.000 0.775 314 L CB -0.987 41.157 42.059 0.143 0.000 0.913 314 L HN -0.087 nan 8.230 nan 0.000 0.440 315 N N 0.402 119.121 118.700 0.033 0.000 2.550 315 N HA -0.034 4.710 4.740 0.007 0.000 0.186 315 N C 1.326 176.812 175.510 -0.040 0.000 1.110 315 N CA 1.060 54.116 53.050 0.010 0.000 0.912 315 N CB 0.298 38.810 38.487 0.040 0.000 0.968 315 N HN 0.415 nan 8.380 nan 0.000 0.448 316 G N 0.572 109.302 108.800 -0.116 0.000 2.132 316 G HA2 -0.293 3.671 3.960 0.007 0.000 0.228 316 G HA3 -0.293 3.671 3.960 0.007 0.000 0.228 316 G C -0.051 174.772 174.900 -0.129 0.000 1.000 316 G CA -0.196 44.798 45.100 -0.178 0.000 0.693 316 G HN 0.267 nan 8.290 nan 0.000 0.515 317 K N 1.114 121.472 120.400 -0.070 0.000 2.527 317 K HA 0.267 4.591 4.320 0.007 0.000 0.278 317 K C 0.798 177.316 176.600 -0.136 0.000 0.981 317 K CA 0.548 56.768 56.287 -0.112 0.000 1.009 317 K CB 0.364 32.767 32.500 -0.163 0.000 0.895 317 K HN 0.481 nan 8.250 nan 0.000 0.493 318 E N 2.646 122.747 120.200 -0.165 0.000 2.229 318 E HA 0.072 4.426 4.350 0.007 0.000 0.283 318 E C -0.894 175.604 176.600 -0.171 0.000 1.030 318 E CA -0.283 56.072 56.400 -0.075 0.000 0.836 318 E CB 0.637 30.314 29.700 -0.038 0.000 1.068 318 E HN 0.338 nan 8.360 nan 0.000 0.401 319 Y N 1.986 122.394 120.300 0.180 0.000 2.342 319 Y HA 0.230 4.784 4.550 0.007 0.000 0.338 319 Y C 0.371 176.429 175.900 0.263 0.000 0.965 319 Y CA -0.672 57.600 58.100 0.287 0.000 1.159 319 Y CB 1.222 39.913 38.460 0.384 0.000 1.157 319 Y HN 0.313 nan 8.280 nan 0.000 0.486 320 K N 3.062 123.662 120.400 0.333 0.000 2.213 320 K HA 0.570 4.894 4.320 0.007 0.000 0.270 320 K C -1.241 175.408 176.600 0.082 0.000 1.002 320 K CA -0.492 55.900 56.287 0.174 0.000 0.868 320 K CB 0.898 33.428 32.500 0.051 0.000 1.093 320 K HN 0.781 nan 8.250 nan 0.000 0.454 321 c N 5.178 123.656 118.600 -0.204 0.000 2.273 321 c HA 0.399 4.973 4.570 0.007 0.000 0.328 321 c C -0.624 173.306 174.090 -0.267 0.000 1.275 321 c CA -0.656 55.338 56.329 -0.558 0.000 1.704 321 c CB -0.224 41.924 42.510 -0.604 0.000 2.326 321 c HN 0.907 nan 8.230 nan 0.000 0.517 322 K N 5.454 125.741 120.400 -0.189 0.000 2.293 322 K HA 0.603 4.927 4.320 0.007 0.000 0.267 322 K C -1.324 175.164 176.600 -0.187 0.000 1.010 322 K CA -0.351 55.861 56.287 -0.124 0.000 0.875 322 K CB 1.106 33.605 32.500 -0.001 0.000 1.106 322 K HN 0.595 nan 8.250 nan 0.000 0.450 323 V N 3.488 123.270 119.914 -0.220 0.000 2.370 323 V HA 0.246 4.370 4.120 0.007 0.000 0.283 323 V C -0.457 175.490 176.094 -0.245 0.000 1.023 323 V CA -0.654 61.450 62.300 -0.328 0.000 0.857 323 V CB 1.479 33.100 31.823 -0.336 0.000 0.985 323 V HN 0.775 nan 8.190 nan 0.000 0.443 324 S N 4.838 120.388 115.700 -0.250 0.000 2.475 324 S HA 0.700 5.174 4.470 0.007 0.000 0.298 324 S C -0.433 174.080 174.600 -0.145 0.000 1.119 324 S CA -0.697 57.408 58.200 -0.157 0.000 1.085 324 S CB 1.220 64.354 63.200 -0.110 0.000 1.028 324 S HN 0.883 nan 8.310 nan 0.000 0.489 325 N N -0.000 118.638 118.700 -0.103 0.000 2.927 325 N HA 0.262 5.006 4.740 0.007 0.000 0.248 325 N C 0.257 175.735 175.510 -0.054 0.000 1.443 325 N CA -0.795 52.209 53.050 -0.077 0.000 0.870 325 N CB 1.266 39.709 38.487 -0.073 0.000 1.444 325 N HN 0.296 nan 8.380 nan 0.000 0.519 326 K N 0.436 120.810 120.400 -0.042 0.000 1.984 326 K HA -0.047 4.277 4.320 0.007 0.000 0.209 326 K C 1.736 178.321 176.600 -0.025 0.000 1.046 326 K CA 1.374 57.643 56.287 -0.030 0.000 0.934 326 K CB -0.403 32.083 32.500 -0.023 0.000 0.717 326 K HN 0.590 nan 8.250 nan 0.000 0.438 327 A N 1.556 124.363 122.820 -0.022 0.000 2.030 327 A HA -0.217 4.107 4.320 0.007 0.000 0.226 327 A C 0.972 178.543 177.584 -0.021 0.000 1.282 327 A CA 1.864 53.892 52.037 -0.015 0.000 0.691 327 A CB -1.089 17.904 19.000 -0.012 0.000 0.829 327 A HN 0.343 nan 8.150 nan 0.000 0.497 328 L N -6.461 114.742 121.223 -0.034 0.000 2.354 328 L HA 0.663 5.007 4.340 0.007 0.000 0.269 328 L C -2.000 174.848 176.870 -0.038 0.000 1.005 328 L CA -2.161 52.657 54.840 -0.037 0.000 0.819 328 L CB 0.661 42.690 42.059 -0.050 0.000 1.311 328 L HN -0.204 nan 8.230 nan 0.000 0.423 329 P HA -0.092 nan 4.420 nan 0.000 0.214 329 P C -0.027 177.251 177.300 -0.036 0.000 1.163 329 P CA 1.979 65.061 63.100 -0.031 0.000 0.889 329 P CB 0.174 31.857 31.700 -0.028 0.000 0.790 330 A N -2.165 120.629 122.820 -0.043 0.000 2.479 330 A HA 0.668 4.992 4.320 0.007 0.000 0.296 330 A C -2.779 174.768 177.584 -0.062 0.000 1.121 330 A CA -1.722 50.286 52.037 -0.048 0.000 0.743 330 A CB 0.327 19.299 19.000 -0.045 0.000 1.323 330 A HN -0.138 nan 8.150 nan 0.000 0.415 331 P HA 0.410 nan 4.420 nan 0.000 0.274 331 P C -0.821 176.421 177.300 -0.097 0.000 1.231 331 P CA -0.132 62.917 63.100 -0.086 0.000 0.790 331 P CB 0.392 32.045 31.700 -0.079 0.000 0.951 332 I N 1.660 122.160 120.570 -0.117 0.000 2.377 332 I HA 0.280 4.454 4.170 0.007 0.000 0.293 332 I C 0.577 176.612 176.117 -0.137 0.000 0.987 332 I CA -0.447 60.778 61.300 -0.124 0.000 1.185 332 I CB 0.874 38.792 38.000 -0.137 0.000 1.341 332 I HN 0.334 nan 8.210 nan 0.000 0.455 333 E N 6.089 126.211 120.200 -0.130 0.000 2.158 333 E HA 0.441 4.795 4.350 0.007 0.000 0.271 333 E C -0.771 175.757 176.600 -0.120 0.000 0.911 333 E CA -0.958 55.360 56.400 -0.137 0.000 0.767 333 E CB 2.342 31.955 29.700 -0.145 0.000 1.120 333 E HN 0.293 nan 8.360 nan 0.000 0.405 334 K N 1.769 122.098 120.400 -0.117 0.000 2.259 334 K HA 0.495 4.819 4.320 0.007 0.000 0.249 334 K C -0.205 176.374 176.600 -0.036 0.000 0.942 334 K CA -0.629 55.608 56.287 -0.082 0.000 0.816 334 K CB 2.167 34.611 32.500 -0.094 0.000 1.155 334 K HN 0.698 nan 8.250 nan 0.000 0.428 335 T N -0.953 113.605 114.554 0.007 0.000 2.900 335 T HA 0.808 5.162 4.350 0.007 0.000 0.295 335 T C -0.014 174.753 174.700 0.111 0.000 1.044 335 T CA -0.869 61.276 62.100 0.075 0.000 0.995 335 T CB 0.903 69.796 68.868 0.043 0.000 1.072 335 T HN 0.555 nan 8.240 nan 0.000 0.473 336 I N -0.468 120.227 120.570 0.208 0.000 2.969 336 I HA 0.901 5.076 4.170 0.007 0.000 0.307 336 I C -0.540 175.733 176.117 0.261 0.000 1.149 336 I CA -1.190 60.247 61.300 0.228 0.000 1.008 336 I CB 2.403 40.592 38.000 0.315 0.000 1.232 336 I HN 0.986 nan 8.210 nan 0.000 0.435 337 S N 1.715 117.477 115.700 0.104 0.000 2.656 337 S HA 0.475 4.949 4.470 0.007 0.000 0.273 337 S C -0.961 173.365 174.600 -0.456 0.000 1.168 337 S CA -1.087 56.992 58.200 -0.202 0.000 0.817 337 S CB 1.845 64.957 63.200 -0.146 0.000 1.146 337 S HN 0.759 nan 8.310 nan 0.000 0.475 338 K N 0.808 120.586 120.400 -1.037 0.000 2.485 338 K HA 0.335 4.659 4.320 0.007 0.000 0.277 338 K C 0.618 177.067 176.600 -0.252 0.000 0.990 338 K CA 0.349 56.225 56.287 -0.686 0.000 0.994 338 K CB 0.371 32.400 32.500 -0.785 0.000 0.906 338 K HN 0.854 nan 8.250 nan 0.000 0.488 339 A N 4.325 127.078 122.820 -0.112 0.000 2.561 339 A HA -0.008 4.316 4.320 0.007 0.000 0.234 339 A C -0.152 177.458 177.584 0.043 0.000 1.055 339 A CA 0.499 52.526 52.037 -0.015 0.000 0.756 339 A CB 0.122 19.109 19.000 -0.022 0.000 0.986 339 A HN 0.683 nan 8.150 nan 0.000 0.505 340 K N 0.711 121.188 120.400 0.128 0.000 2.118 340 K HA 0.601 4.925 4.320 0.007 0.000 0.267 340 K C 0.332 177.100 176.600 0.281 0.000 0.991 340 K CA 0.632 57.008 56.287 0.148 0.000 0.916 340 K CB 1.351 33.898 32.500 0.079 0.000 1.041 340 K HN 1.424 nan 8.250 nan 0.000 0.455 341 G N 1.074 110.000 108.800 0.209 0.000 2.375 341 G HA2 -0.124 3.840 3.960 0.007 0.000 0.663 341 G HA3 -0.124 3.840 3.960 0.007 0.000 0.663 341 G C -1.432 173.581 174.900 0.188 0.000 1.391 341 G CA -1.133 44.052 45.100 0.141 0.000 0.949 341 G HN 0.461 nan 8.290 nan 0.000 0.646 342 Q N 0.767 120.617 119.800 0.084 0.000 2.362 342 Q HA 0.330 4.674 4.340 0.007 0.000 0.305 342 Q C -1.878 174.257 176.000 0.225 0.000 1.120 342 Q CA -0.078 55.793 55.803 0.112 0.000 1.011 342 Q CB 0.163 28.931 28.738 0.049 0.000 1.048 342 Q HN 0.423 nan 8.270 nan 0.000 0.386 343 P HA 0.090 nan 4.420 nan 0.000 0.269 343 P C -1.068 176.412 177.300 0.300 0.000 1.215 343 P CA 0.201 63.522 63.100 0.369 0.000 0.780 343 P CB 0.707 32.578 31.700 0.286 0.000 0.898 344 R N 1.317 122.024 120.500 0.346 0.000 2.686 344 R HA 0.346 4.690 4.340 0.007 0.000 0.283 344 R C -0.367 176.034 176.300 0.168 0.000 0.978 344 R CA -0.891 55.343 56.100 0.223 0.000 0.897 344 R CB 1.764 32.172 30.300 0.181 0.000 1.192 344 R HN 0.500 nan 8.270 nan 0.000 0.457 345 E N 4.449 124.722 120.200 0.122 0.000 2.299 345 E HA 0.112 4.467 4.350 0.007 0.000 0.272 345 E C -1.884 174.719 176.600 0.006 0.000 1.043 345 E CA -1.782 54.660 56.400 0.070 0.000 0.895 345 E CB 0.693 30.439 29.700 0.076 0.000 1.011 345 E HN 0.166 nan 8.360 nan 0.000 0.432 346 P HA -0.081 nan 4.420 nan 0.000 0.264 346 P C -1.135 176.112 177.300 -0.090 0.000 1.193 346 P CA 0.512 63.579 63.100 -0.055 0.000 0.763 346 P CB 0.487 32.038 31.700 -0.248 0.000 0.810 347 Q N 1.043 120.789 119.800 -0.090 0.000 2.235 347 Q HA 0.517 4.861 4.340 0.007 0.000 0.250 347 Q C -0.627 175.068 176.000 -0.509 0.000 0.909 347 Q CA -0.853 54.780 55.803 -0.283 0.000 0.910 347 Q CB 1.464 30.073 28.738 -0.215 0.000 1.223 347 Q HN 0.215 nan 8.270 nan 0.000 0.432 348 V N 3.182 122.649 119.914 -0.745 0.000 2.482 348 V HA 0.368 4.492 4.120 0.007 0.000 0.295 348 V C -1.485 174.214 176.094 -0.658 0.000 1.026 348 V CA -0.814 61.156 62.300 -0.551 0.000 0.856 348 V CB 0.640 32.255 31.823 -0.346 0.000 1.001 348 V HN 0.624 nan 8.190 nan 0.000 0.424 349 Y N 1.999 122.273 120.300 -0.044 0.000 2.361 349 Y HA 0.604 5.159 4.550 0.007 0.000 0.337 349 Y C 0.651 176.565 175.900 0.022 0.000 0.965 349 Y CA -1.036 57.061 58.100 -0.004 0.000 1.091 349 Y CB 2.267 40.730 38.460 0.005 0.000 1.182 349 Y HN 0.686 nan 8.280 nan 0.000 0.450 350 T N 2.411 117.087 114.554 0.204 0.000 2.837 350 T HA 0.837 5.191 4.350 0.007 0.000 0.285 350 T C -0.671 174.153 174.700 0.207 0.000 0.984 350 T CA -0.718 61.497 62.100 0.191 0.000 1.049 350 T CB 0.708 69.685 68.868 0.181 0.000 0.947 350 T HN 0.492 nan 8.240 nan 0.000 0.472 351 L N 4.082 125.424 121.223 0.197 0.000 2.386 351 L HA 0.569 4.913 4.340 0.007 0.000 0.271 351 L C -2.312 174.603 176.870 0.074 0.000 0.993 351 L CA -2.564 52.360 54.840 0.141 0.000 0.819 351 L CB 2.468 44.606 42.059 0.132 0.000 1.294 351 L HN 0.477 nan 8.230 nan 0.000 0.414 352 P HA 0.360 nan 4.420 nan 0.000 0.293 352 P C -2.753 174.422 177.300 -0.209 0.000 1.304 352 P CA -1.759 61.271 63.100 -0.116 0.000 0.767 352 P CB -0.392 31.366 31.700 0.098 0.000 1.247 353 P HA 0.044 nan 4.420 nan 0.000 0.271 353 P C 0.202 177.421 177.300 -0.135 0.000 1.218 353 P CA 0.121 63.038 63.100 -0.304 0.000 0.780 353 P CB 0.176 31.598 31.700 -0.463 0.000 0.901 354 S N 1.672 117.315 115.700 -0.095 0.000 2.563 354 S HA -0.023 4.451 4.470 0.007 0.000 0.284 354 S C 1.590 176.173 174.600 -0.027 0.000 1.331 354 S CA -0.365 57.808 58.200 -0.045 0.000 1.047 354 S CB 0.054 63.226 63.200 -0.046 0.000 0.859 354 S HN 0.553 nan 8.310 nan 0.000 0.514 355 R N 2.505 123.005 120.500 0.000 0.000 2.096 355 R HA -0.115 4.229 4.340 0.007 0.000 0.235 355 R C 0.787 177.091 176.300 0.005 0.000 1.127 355 R CA 2.028 58.138 56.100 0.018 0.000 0.968 355 R CB -0.508 29.809 30.300 0.027 0.000 0.861 355 R HN 0.701 nan 8.270 nan 0.000 0.440 356 D N 0.570 120.966 120.400 -0.006 0.000 2.263 356 D HA -0.171 4.473 4.640 0.007 0.000 0.208 356 D C 1.460 177.749 176.300 -0.018 0.000 0.971 356 D CA 1.027 55.021 54.000 -0.010 0.000 0.867 356 D CB -0.115 40.676 40.800 -0.015 0.000 0.929 356 D HN 0.513 nan 8.370 nan 0.000 0.492 357 E N 0.215 120.396 120.200 -0.032 0.000 2.427 357 E HA -0.024 4.330 4.350 0.007 0.000 0.196 357 E C 1.641 178.220 176.600 -0.034 0.000 1.028 357 E CA -0.030 56.343 56.400 -0.046 0.000 0.864 357 E CB 0.042 29.695 29.700 -0.079 0.000 0.813 357 E HN 0.255 nan 8.360 nan 0.000 0.514 358 L N 0.951 122.167 121.223 -0.011 0.000 2.633 358 L HA -0.046 4.298 4.340 0.007 0.000 0.235 358 L C 2.169 179.050 176.870 0.018 0.000 1.163 358 L CA 0.977 55.827 54.840 0.017 0.000 0.859 358 L CB -0.503 41.586 42.059 0.050 0.000 0.973 358 L HN 0.230 nan 8.230 nan 0.000 0.451 359 T N -4.257 110.299 114.554 0.005 0.000 3.088 359 T HA 0.039 4.393 4.350 0.007 0.000 0.259 359 T C 0.951 175.650 174.700 -0.000 0.000 1.122 359 T CA 0.055 62.157 62.100 0.004 0.000 1.095 359 T CB 0.081 68.949 68.868 -0.000 0.000 0.930 359 T HN -0.003 nan 8.240 nan 0.000 0.508 360 K N 1.645 122.040 120.400 -0.008 0.000 2.132 360 K HA 0.411 4.735 4.320 0.007 0.000 0.241 360 K C 0.752 177.348 176.600 -0.007 0.000 1.000 360 K CA -0.919 55.360 56.287 -0.014 0.000 0.911 360 K CB 0.471 32.954 32.500 -0.029 0.000 1.093 360 K HN -0.117 nan 8.250 nan 0.000 0.460 361 N N 0.795 119.489 118.700 -0.009 0.000 2.309 361 N HA -0.098 4.646 4.740 0.007 0.000 0.182 361 N C -0.174 175.330 175.510 -0.009 0.000 1.018 361 N CA 0.982 54.031 53.050 -0.003 0.000 0.876 361 N CB 0.430 38.914 38.487 -0.005 0.000 0.972 361 N HN 0.438 nan 8.380 nan 0.000 0.434 362 Q N 0.145 119.927 119.800 -0.031 0.000 2.394 362 Q HA 0.514 4.858 4.340 0.007 0.000 0.273 362 Q C -0.745 175.202 176.000 -0.089 0.000 1.089 362 Q CA -0.788 54.980 55.803 -0.057 0.000 0.812 362 Q CB 3.205 31.902 28.738 -0.067 0.000 1.353 362 Q HN -0.057 nan 8.270 nan 0.000 0.438 363 V N -1.767 118.064 119.914 -0.139 0.000 2.914 363 V HA 0.716 4.840 4.120 0.007 0.000 0.314 363 V C -0.557 175.360 176.094 -0.296 0.000 1.084 363 V CA -0.734 61.438 62.300 -0.213 0.000 0.963 363 V CB 2.126 33.790 31.823 -0.265 0.000 1.025 363 V HN 0.698 nan 8.190 nan 0.000 0.432 364 S N 4.384 119.906 115.700 -0.298 0.000 2.442 364 S HA 0.686 5.160 4.470 0.007 0.000 0.297 364 S C -0.378 173.995 174.600 -0.378 0.000 1.131 364 S CA -0.562 57.462 58.200 -0.293 0.000 1.092 364 S CB 0.820 63.909 63.200 -0.185 0.000 0.998 364 S HN 0.677 nan 8.310 nan 0.000 0.478 365 L N 3.341 124.298 121.223 -0.443 0.000 2.275 365 L HA 0.449 4.793 4.340 0.007 0.000 0.288 365 L C 0.065 176.872 176.870 -0.105 0.000 1.046 365 L CA -0.374 54.232 54.840 -0.390 0.000 0.805 365 L CB 1.180 42.884 42.059 -0.592 0.000 1.193 365 L HN 0.512 nan 8.230 nan 0.000 0.426 366 T N 1.848 116.472 114.554 0.116 0.000 2.797 366 T HA 0.230 4.584 4.350 0.007 0.000 0.279 366 T C -0.601 174.345 174.700 0.410 0.000 0.991 366 T CA -0.297 61.969 62.100 0.277 0.000 0.979 366 T CB 1.499 70.481 68.868 0.190 0.000 0.943 366 T HN 0.629 nan 8.240 nan 0.000 0.444 367 c N 6.017 124.886 118.600 0.447 0.000 2.281 367 c HA 0.744 5.318 4.570 0.007 0.000 0.323 367 c C -0.303 173.876 174.090 0.148 0.000 1.270 367 c CA -0.998 55.438 56.329 0.178 0.000 1.559 367 c CB -1.315 41.102 42.510 -0.155 0.000 2.239 367 c HN 0.860 nan 8.230 nan 0.000 0.488 368 L N 8.145 129.423 121.223 0.092 0.000 2.264 368 L HA 0.757 5.101 4.340 0.007 0.000 0.289 368 L C -0.737 176.084 176.870 -0.082 0.000 1.044 368 L CA 0.279 55.056 54.840 -0.104 0.000 0.807 368 L CB 1.336 43.339 42.059 -0.093 0.000 1.192 368 L HN 0.509 nan 8.230 nan 0.000 0.425 369 V N 5.801 125.665 119.914 -0.083 0.000 2.378 369 V HA 0.617 4.741 4.120 0.007 0.000 0.288 369 V C -0.257 175.972 176.094 0.225 0.000 1.016 369 V CA -0.613 61.679 62.300 -0.013 0.000 0.840 369 V CB 1.093 32.856 31.823 -0.099 0.000 0.994 369 V HN 0.909 nan 8.190 nan 0.000 0.431 370 K N 2.292 122.824 120.400 0.220 0.000 2.509 370 K HA 0.862 5.186 4.320 0.007 0.000 0.266 370 K C 0.473 177.204 176.600 0.219 0.000 0.987 370 K CA -0.357 56.091 56.287 0.269 0.000 0.868 370 K CB 2.162 34.747 32.500 0.142 0.000 1.421 370 K HN 1.009 nan 8.250 nan 0.000 0.444 371 G N 0.402 109.269 108.800 0.111 0.000 2.141 371 G HA2 -0.230 3.734 3.960 0.007 0.000 0.242 371 G HA3 -0.230 3.734 3.960 0.007 0.000 0.242 371 G C -0.382 174.575 174.900 0.094 0.000 0.982 371 G CA 0.447 45.589 45.100 0.071 0.000 0.662 371 G HN 0.716 nan 8.290 nan 0.000 0.527 372 F N -0.739 119.247 119.950 0.060 0.000 2.432 372 F HA 0.881 5.412 4.527 0.006 0.000 0.329 372 F C -0.424 175.521 175.800 0.241 0.000 1.076 372 F CA -2.491 55.492 58.000 -0.028 0.000 1.018 372 F CB 1.314 40.115 39.000 -0.332 0.000 1.201 372 F HN 0.158 nan 8.300 nan 0.000 0.489 373 Y N 3.085 123.554 120.300 0.283 0.000 2.480 373 Y HA 0.488 5.042 4.550 0.006 0.000 0.329 373 Y C -2.886 173.316 175.900 0.503 0.000 1.127 373 Y CA -2.366 55.966 58.100 0.386 0.000 1.037 373 Y CB 2.351 40.947 38.460 0.227 0.000 1.320 373 Y HN 0.488 nan 8.280 nan 0.000 0.446 374 P HA 0.112 nan 4.420 nan 0.000 0.286 374 P C 0.330 177.554 177.300 -0.125 0.000 1.293 374 P CA 0.246 62.933 63.100 -0.687 0.000 0.770 374 P CB 0.679 32.105 31.700 -0.458 0.000 1.206 375 S N -2.595 112.808 115.700 -0.494 0.000 2.555 375 S HA -0.042 4.432 4.470 0.007 0.000 0.230 375 S C 0.358 174.950 174.600 -0.014 0.000 0.978 375 S CA 0.345 58.225 58.200 -0.535 0.000 0.934 375 S CB -0.984 61.401 63.200 -1.358 0.000 0.766 375 S HN 0.315 nan 8.310 nan 0.000 0.533 376 D N 1.666 122.056 120.400 -0.018 0.000 2.371 376 D HA 0.475 5.119 4.640 0.007 0.000 0.256 376 D C -0.304 175.995 176.300 -0.001 0.000 1.193 376 D CA 0.395 54.384 54.000 -0.018 0.000 0.881 376 D CB 0.927 41.718 40.800 -0.016 0.000 1.143 376 D HN 0.373 nan 8.370 nan 0.000 0.473 377 I N 0.301 120.840 120.570 -0.052 0.000 2.882 377 I HA 0.470 4.644 4.170 0.007 0.000 0.298 377 I C -1.806 174.244 176.117 -0.110 0.000 1.462 377 I CA -0.605 60.625 61.300 -0.117 0.000 1.000 377 I CB 1.846 39.651 38.000 -0.325 0.000 1.340 377 I HN 0.398 nan 8.210 nan 0.000 0.462 378 A N 5.382 128.128 122.820 -0.124 0.000 2.422 378 A HA 0.839 5.163 4.320 0.007 0.000 0.302 378 A C -1.841 175.664 177.584 -0.131 0.000 1.041 378 A CA -0.456 51.529 52.037 -0.086 0.000 0.708 378 A CB 1.829 20.798 19.000 -0.053 0.000 1.257 378 A HN 0.357 nan 8.150 nan 0.000 0.414 379 V N 2.160 122.012 119.914 -0.104 0.000 2.588 379 V HA 0.591 4.715 4.120 0.007 0.000 0.304 379 V C -0.307 175.694 176.094 -0.156 0.000 1.042 379 V CA -0.463 61.727 62.300 -0.182 0.000 0.877 379 V CB 1.674 33.390 31.823 -0.180 0.000 0.996 379 V HN 1.017 nan 8.190 nan 0.000 0.425 380 E N 2.226 122.249 120.200 -0.294 0.000 2.416 380 E HA 0.558 4.912 4.350 0.007 0.000 0.273 380 E C -1.848 174.448 176.600 -0.507 0.000 0.935 380 E CA -0.736 55.467 56.400 -0.328 0.000 0.784 380 E CB 2.813 32.480 29.700 -0.055 0.000 1.301 380 E HN 0.573 nan 8.360 nan 0.000 0.454 381 W N 1.151 122.113 121.300 -0.563 0.000 2.761 381 W HA 0.355 5.018 4.660 0.005 0.000 0.340 381 W C -0.150 176.349 176.519 -0.032 0.000 1.072 381 W CA -0.313 56.871 57.345 -0.269 0.000 1.215 381 W CB 1.554 30.841 29.460 -0.289 0.000 1.420 381 W HN 0.464 nan 8.180 nan 0.000 0.519 382 E N 0.215 120.622 120.200 0.345 0.000 2.449 382 E HA 0.792 5.146 4.350 0.007 0.000 0.278 382 E C -1.490 175.278 176.600 0.280 0.000 0.992 382 E CA -1.277 55.284 56.400 0.267 0.000 0.807 382 E CB 2.170 31.967 29.700 0.162 0.000 1.350 382 E HN 0.098 nan 8.360 nan 0.000 0.462 383 S N 0.641 116.431 115.700 0.150 0.000 2.566 383 S HA 0.296 4.770 4.470 0.007 0.000 0.273 383 S C -0.721 173.858 174.600 -0.035 0.000 1.157 383 S CA -0.476 57.700 58.200 -0.041 0.000 0.938 383 S CB 0.518 63.528 63.200 -0.318 0.000 1.087 383 S HN 0.784 nan 8.310 nan 0.000 0.474 384 N N 2.662 121.328 118.700 -0.057 0.000 2.738 384 N HA -0.158 4.586 4.740 0.007 0.000 0.249 384 N C 0.538 176.050 175.510 0.003 0.000 1.047 384 N CA 0.691 53.722 53.050 -0.033 0.000 0.707 384 N CB -1.102 37.355 38.487 -0.049 0.000 0.937 384 N HN 1.445 nan 8.380 nan 0.000 0.545 385 G N 0.803 109.613 108.800 0.018 0.000 2.318 385 G HA2 -0.270 3.694 3.960 0.007 0.000 0.272 385 G HA3 -0.270 3.694 3.960 0.007 0.000 0.272 385 G C -0.069 174.858 174.900 0.044 0.000 0.845 385 G CA 1.099 46.221 45.100 0.036 0.000 1.153 385 G HN 0.616 nan 8.290 nan 0.000 0.460 386 Q N -0.279 119.558 119.800 0.061 0.000 2.323 386 Q HA 0.547 4.891 4.340 0.007 0.000 0.271 386 Q C -2.560 173.512 176.000 0.119 0.000 1.048 386 Q CA -2.023 53.826 55.803 0.077 0.000 0.792 386 Q CB 2.590 31.368 28.738 0.067 0.000 1.280 386 Q HN 0.129 nan 8.270 nan 0.000 0.441 387 P HA 0.055 nan 4.420 nan 0.000 0.267 387 P C -0.843 176.582 177.300 0.209 0.000 1.205 387 P CA -0.015 63.196 63.100 0.185 0.000 0.765 387 P CB 0.652 32.453 31.700 0.168 0.000 0.828 388 E N 2.980 123.349 120.200 0.281 0.000 2.301 388 E HA 0.077 4.431 4.350 0.007 0.000 0.275 388 E C 0.834 177.630 176.600 0.327 0.000 1.030 388 E CA -0.161 56.410 56.400 0.284 0.000 0.852 388 E CB 0.820 30.709 29.700 0.315 0.000 1.060 388 E HN 0.464 nan 8.360 nan 0.000 0.401 389 N N 1.386 120.200 118.700 0.190 0.000 2.414 389 N HA -0.083 4.661 4.740 0.007 0.000 0.177 389 N C 0.421 175.902 175.510 -0.049 0.000 1.062 389 N CA 0.013 53.112 53.050 0.081 0.000 0.890 389 N CB 0.015 38.517 38.487 0.025 0.000 1.070 389 N HN 0.136 nan 8.380 nan 0.000 0.454 390 N N 0.798 119.500 118.700 0.004 0.000 3.254 390 N HA 0.025 4.769 4.740 0.007 0.000 0.308 390 N C -1.356 174.121 175.510 -0.055 0.000 1.281 390 N CA -0.350 52.660 53.050 -0.066 0.000 1.212 390 N CB -0.785 37.666 38.487 -0.060 0.000 1.478 390 N HN 0.390 nan 8.380 nan 0.000 0.548 391 Y N -1.256 118.998 120.300 -0.078 0.000 2.545 391 Y HA 0.723 5.277 4.550 0.007 0.000 0.348 391 Y C -0.860 175.051 175.900 0.018 0.000 1.002 391 Y CA -1.167 56.891 58.100 -0.070 0.000 1.039 391 Y CB 1.345 39.763 38.460 -0.071 0.000 1.271 391 Y HN -0.255 nan 8.280 nan 0.000 0.467 392 K N 1.769 122.273 120.400 0.173 0.000 2.464 392 K HA 0.566 4.890 4.320 0.007 0.000 0.253 392 K C -1.540 175.214 176.600 0.258 0.000 0.933 392 K CA -0.795 55.565 56.287 0.123 0.000 0.801 392 K CB 2.416 34.939 32.500 0.039 0.000 1.271 392 K HN 0.923 nan 8.250 nan 0.000 0.430 393 T N 1.213 115.905 114.554 0.231 0.000 2.848 393 T HA 0.278 4.632 4.350 0.007 0.000 0.285 393 T C 0.004 174.799 174.700 0.158 0.000 0.995 393 T CA -0.653 61.587 62.100 0.233 0.000 0.970 393 T CB 1.473 70.489 68.868 0.246 0.000 0.976 393 T HN 0.677 nan 8.240 nan 0.000 0.441 394 T N 2.054 116.710 114.554 0.169 0.000 2.856 394 T HA 0.408 4.762 4.350 0.007 0.000 0.306 394 T C -2.425 172.333 174.700 0.096 0.000 1.062 394 T CA -1.316 60.860 62.100 0.128 0.000 1.083 394 T CB -0.117 68.846 68.868 0.158 0.000 0.984 394 T HN 0.205 nan 8.240 nan 0.000 0.542 395 P HA 0.329 nan 4.420 nan 0.000 0.273 395 P C -2.593 174.725 177.300 0.030 0.000 1.250 395 P CA -1.606 61.520 63.100 0.043 0.000 0.793 395 P CB -0.902 30.814 31.700 0.026 0.000 1.011 396 P HA 0.060 nan 4.420 nan 0.000 0.268 396 P C -0.841 176.449 177.300 -0.017 0.000 1.205 396 P CA 0.423 63.551 63.100 0.048 0.000 0.771 396 P CB 0.300 31.991 31.700 -0.016 0.000 0.858 397 V N 4.311 124.101 119.914 -0.206 0.000 2.540 397 V HA 0.223 4.347 4.120 0.007 0.000 0.302 397 V C 0.041 176.030 176.094 -0.175 0.000 1.035 397 V CA -0.933 61.195 62.300 -0.285 0.000 0.873 397 V CB 1.798 33.177 31.823 -0.739 0.000 0.992 397 V HN 0.368 nan 8.190 nan 0.000 0.428 398 L N 4.418 125.614 121.223 -0.044 0.000 2.418 398 L HA 0.360 4.704 4.340 0.007 0.000 0.274 398 L C 0.058 176.864 176.870 -0.107 0.000 1.135 398 L CA 0.888 55.573 54.840 -0.259 0.000 0.870 398 L CB 0.310 42.270 42.059 -0.165 0.000 1.154 398 L HN 0.731 nan 8.230 nan 0.000 0.462 399 D N 1.268 121.599 120.400 -0.115 0.000 2.487 399 D HA 0.245 4.889 4.640 0.007 0.000 0.262 399 D C 1.000 177.282 176.300 -0.030 0.000 1.130 399 D CA 0.322 54.366 54.000 0.073 0.000 1.038 399 D CB 1.910 42.801 40.800 0.152 0.000 1.142 399 D HN 0.601 nan 8.370 nan 0.000 0.575 400 S N -0.295 115.401 115.700 -0.007 0.000 2.474 400 S HA -0.172 4.302 4.470 0.007 0.000 0.235 400 S C 0.834 175.403 174.600 -0.052 0.000 0.997 400 S CA 1.092 59.275 58.200 -0.027 0.000 0.949 400 S CB -0.238 62.952 63.200 -0.016 0.000 0.766 400 S HN 0.553 nan 8.310 nan 0.000 0.517 401 D N -0.215 120.144 120.400 -0.069 0.000 2.340 401 D HA 0.330 4.974 4.640 0.007 0.000 0.217 401 D C 1.351 177.575 176.300 -0.125 0.000 1.081 401 D CA 0.402 54.353 54.000 -0.081 0.000 0.842 401 D CB -0.438 40.323 40.800 -0.066 0.000 0.934 401 D HN 0.492 nan 8.370 nan 0.000 0.511 402 G N 0.226 108.925 108.800 -0.168 0.000 2.176 402 G HA2 -0.294 3.670 3.960 0.007 0.000 0.253 402 G HA3 -0.294 3.670 3.960 0.007 0.000 0.253 402 G C 0.479 175.189 174.900 -0.316 0.000 0.979 402 G CA 0.447 45.404 45.100 -0.238 0.000 0.641 402 G HN 0.832 nan 8.290 nan 0.000 0.530 403 S N -0.324 115.224 115.700 -0.253 0.000 2.645 403 S HA 0.791 5.265 4.470 0.007 0.000 0.266 403 S C 0.007 174.290 174.600 -0.528 0.000 1.258 403 S CA -0.616 57.450 58.200 -0.222 0.000 0.990 403 S CB 1.272 64.419 63.200 -0.088 0.000 0.967 403 S HN 0.425 nan 8.310 nan 0.000 0.556 404 F N 0.839 120.554 119.950 -0.392 0.000 2.440 404 F HA 0.710 5.241 4.527 0.006 0.000 0.328 404 F C 0.064 175.447 175.800 -0.695 0.000 1.070 404 F CA -1.035 56.587 58.000 -0.630 0.000 1.011 404 F CB 1.330 39.772 39.000 -0.931 0.000 1.226 404 F HN 0.735 nan 8.300 nan 0.000 0.491 405 F N 1.247 121.096 119.950 -0.168 0.000 2.629 405 F HA 0.906 5.438 4.527 0.007 0.000 0.316 405 F C -1.872 174.054 175.800 0.211 0.000 1.081 405 F CA -1.574 56.459 58.000 0.054 0.000 0.954 405 F CB 1.389 40.383 39.000 -0.010 0.000 1.337 405 F HN 0.363 nan 8.300 nan 0.000 0.474 406 L N -0.212 121.210 121.223 0.332 0.000 2.600 406 L HA 0.731 5.075 4.340 0.007 0.000 0.257 406 L C -2.281 174.700 176.870 0.184 0.000 1.048 406 L CA -1.728 53.243 54.840 0.217 0.000 0.869 406 L CB 1.352 43.535 42.059 0.207 0.000 1.482 406 L HN 0.755 nan 8.230 nan 0.000 0.408 407 Y N -0.768 119.676 120.300 0.240 0.000 2.462 407 Y HA 0.769 5.322 4.550 0.006 0.000 0.346 407 Y C 0.023 176.035 175.900 0.186 0.000 0.976 407 Y CA -0.473 57.755 58.100 0.213 0.000 1.044 407 Y CB 2.588 41.175 38.460 0.211 0.000 1.230 407 Y HN 0.782 nan 8.280 nan 0.000 0.455 408 S N 2.734 118.658 115.700 0.373 0.000 2.473 408 S HA 0.472 4.946 4.470 0.007 0.000 0.307 408 S C -1.170 173.712 174.600 0.471 0.000 1.094 408 S CA -0.820 57.622 58.200 0.404 0.000 1.070 408 S CB 0.627 64.053 63.200 0.377 0.000 1.019 408 S HN 0.604 nan 8.310 nan 0.000 0.480 409 K N 4.231 124.835 120.400 0.340 0.000 2.339 409 K HA 0.527 4.851 4.320 0.007 0.000 0.264 409 K C -1.419 175.154 176.600 -0.044 0.000 0.986 409 K CA -0.747 55.622 56.287 0.137 0.000 0.866 409 K CB 0.926 33.463 32.500 0.062 0.000 1.103 409 K HN 0.506 nan 8.250 nan 0.000 0.441 410 L N 3.327 124.286 121.223 -0.439 0.000 2.317 410 L HA 0.485 4.829 4.340 0.007 0.000 0.281 410 L C -1.020 175.541 176.870 -0.516 0.000 1.024 410 L CA 0.233 54.639 54.840 -0.722 0.000 0.810 410 L CB 2.053 43.088 42.059 -1.707 0.000 1.240 410 L HN 0.556 nan 8.230 nan 0.000 0.427 411 T N 5.267 119.612 114.554 -0.348 0.000 2.770 411 T HA 0.660 5.014 4.350 0.007 0.000 0.283 411 T C -0.554 173.984 174.700 -0.270 0.000 0.988 411 T CA -0.304 61.633 62.100 -0.270 0.000 0.957 411 T CB 1.070 69.837 68.868 -0.168 0.000 0.930 411 T HN 0.635 nan 8.240 nan 0.000 0.443 412 V N 0.290 120.030 119.914 -0.290 0.000 3.102 412 V HA 0.673 4.797 4.120 0.007 0.000 0.312 412 V C -0.616 175.420 176.094 -0.096 0.000 1.135 412 V CA -1.272 60.901 62.300 -0.211 0.000 1.022 412 V CB 1.947 33.547 31.823 -0.371 0.000 1.056 412 V HN 0.575 nan 8.190 nan 0.000 0.436 413 D N 1.532 121.926 120.400 -0.011 0.000 2.443 413 D HA 0.117 4.761 4.640 0.007 0.000 0.239 413 D C 0.891 177.230 176.300 0.066 0.000 1.136 413 D CA 0.319 54.333 54.000 0.023 0.000 0.879 413 D CB 1.644 42.473 40.800 0.048 0.000 1.195 413 D HN 0.802 nan 8.370 nan 0.000 0.443 414 K N 1.160 121.596 120.400 0.059 0.000 2.089 414 K HA -0.233 4.091 4.320 0.007 0.000 0.210 414 K C 1.899 178.603 176.600 0.173 0.000 1.048 414 K CA 1.846 58.202 56.287 0.115 0.000 0.926 414 K CB 0.036 32.585 32.500 0.083 0.000 0.714 414 K HN 0.452 nan 8.250 nan 0.000 0.448 415 S N 0.090 115.862 115.700 0.120 0.000 2.382 415 S HA -0.173 4.301 4.470 0.007 0.000 0.228 415 S C 2.010 176.687 174.600 0.130 0.000 1.027 415 S CA 1.086 59.348 58.200 0.104 0.000 0.991 415 S CB -0.308 62.935 63.200 0.071 0.000 0.823 415 S HN 0.303 nan 8.310 nan 0.000 0.469 416 R N 0.345 120.950 120.500 0.176 0.000 2.081 416 R HA -0.023 4.321 4.340 0.007 0.000 0.235 416 R C 2.210 178.723 176.300 0.354 0.000 1.131 416 R CA 1.740 57.990 56.100 0.249 0.000 0.960 416 R CB -0.474 30.009 30.300 0.304 0.000 0.856 416 R HN 0.747 nan 8.270 nan 0.000 0.436 417 W N 0.879 122.274 121.300 0.159 0.000 2.358 417 W HA -0.213 4.450 4.660 0.005 0.000 0.303 417 W C 1.086 177.673 176.519 0.113 0.000 1.208 417 W CA 1.118 58.558 57.345 0.158 0.000 1.274 417 W CB 0.062 29.554 29.460 0.054 0.000 1.138 417 W HN 0.197 nan 8.180 nan 0.000 0.515 418 Q N 0.268 120.074 119.800 0.010 0.000 2.230 418 Q HA -0.158 4.186 4.340 0.007 0.000 0.202 418 Q C 1.895 177.830 176.000 -0.107 0.000 0.963 418 Q CA 1.188 56.933 55.803 -0.096 0.000 0.866 418 Q CB -0.584 28.170 28.738 0.026 0.000 0.931 418 Q HN 0.562 nan 8.270 nan 0.000 0.452 419 Q N -0.419 119.351 119.800 -0.049 0.000 2.482 419 Q HA 0.079 4.423 4.340 0.007 0.000 0.209 419 Q C 0.687 176.631 176.000 -0.094 0.000 0.961 419 Q CA 0.553 56.328 55.803 -0.048 0.000 0.945 419 Q CB 0.331 29.064 28.738 -0.007 0.000 1.012 419 Q HN 0.554 nan 8.270 nan 0.000 0.515 420 G N 1.125 109.824 108.800 -0.168 0.000 2.141 420 G HA2 -0.270 3.694 3.960 0.007 0.000 0.242 420 G HA3 -0.270 3.694 3.960 0.007 0.000 0.242 420 G C -0.402 174.398 174.900 -0.168 0.000 0.982 420 G CA -0.220 44.751 45.100 -0.215 0.000 0.662 420 G HN 0.417 nan 8.290 nan 0.000 0.527 421 N N -0.091 118.533 118.700 -0.128 0.000 2.357 421 N HA 0.268 5.012 4.740 0.007 0.000 0.257 421 N C 0.350 175.696 175.510 -0.273 0.000 1.250 421 N CA 0.165 53.080 53.050 -0.224 0.000 0.862 421 N CB 1.053 39.367 38.487 -0.289 0.000 1.066 421 N HN 0.103 nan 8.380 nan 0.000 0.468 422 V N 4.002 123.736 119.914 -0.300 0.000 2.432 422 V HA 0.273 4.397 4.120 0.007 0.000 0.275 422 V C -0.207 175.699 176.094 -0.313 0.000 1.043 422 V CA -0.107 62.096 62.300 -0.161 0.000 0.925 422 V CB -0.125 31.654 31.823 -0.074 0.000 0.985 422 V HN 0.444 nan 8.190 nan 0.000 0.466 423 F N 2.854 122.935 119.950 0.218 0.000 2.480 423 F HA 0.677 5.206 4.527 0.005 0.000 0.329 423 F C 0.396 176.379 175.800 0.305 0.000 1.091 423 F CA -0.312 57.862 58.000 0.289 0.000 0.972 423 F CB 2.221 41.430 39.000 0.348 0.000 1.150 423 F HN 0.481 nan 8.300 nan 0.000 0.467 424 S N 1.812 117.790 115.700 0.463 0.000 2.541 424 S HA 0.530 5.004 4.470 0.007 0.000 0.280 424 S C -1.371 173.221 174.600 -0.014 0.000 1.112 424 S CA -0.763 57.563 58.200 0.210 0.000 0.925 424 S CB 1.385 64.651 63.200 0.110 0.000 1.067 424 S HN 0.899 nan 8.310 nan 0.000 0.479 425 c N 4.688 123.060 118.600 -0.380 0.000 2.273 425 c HA 0.869 5.443 4.570 0.007 0.000 0.328 425 c C 0.233 173.997 174.090 -0.543 0.000 1.275 425 c CA -0.012 55.767 56.329 -0.917 0.000 1.704 425 c CB -0.406 41.436 42.510 -1.114 0.000 2.326 425 c HN 1.006 nan 8.230 nan 0.000 0.517 426 S N 5.125 120.517 115.700 -0.514 0.000 2.503 426 S HA 0.855 5.330 4.470 0.007 0.000 0.301 426 S C -1.103 173.203 174.600 -0.490 0.000 1.087 426 S CA -0.595 57.325 58.200 -0.466 0.000 1.042 426 S CB 1.569 64.581 63.200 -0.313 0.000 1.043 426 S HN 0.786 nan 8.310 nan 0.000 0.489 427 V N 3.715 123.277 119.914 -0.587 0.000 2.638 427 V HA 0.523 4.647 4.120 0.007 0.000 0.306 427 V C -0.560 175.297 176.094 -0.395 0.000 1.052 427 V CA -0.620 61.423 62.300 -0.428 0.000 0.885 427 V CB 1.765 33.364 31.823 -0.373 0.000 0.999 427 V HN 0.993 nan 8.190 nan 0.000 0.424 428 M N 4.558 124.032 119.600 -0.209 0.000 2.253 428 M HA 0.616 5.100 4.480 0.007 0.000 0.314 428 M C -1.087 175.189 176.300 -0.041 0.000 1.019 428 M CA -0.429 54.831 55.300 -0.066 0.000 0.932 428 M CB 1.814 34.426 32.600 0.020 0.000 1.606 428 M HN 0.874 nan 8.290 nan 0.000 0.430 429 H N 0.116 119.123 119.070 -0.105 0.000 3.085 429 H HA 0.140 4.701 4.556 0.007 0.000 0.356 429 H C 0.150 175.421 175.328 -0.095 0.000 1.178 429 H CA -0.334 55.640 56.048 -0.124 0.000 1.214 429 H CB 1.865 31.539 29.762 -0.147 0.000 1.881 429 H HN 0.836 nan 8.280 nan 0.000 0.538 430 E N 3.050 122.857 120.200 -0.654 0.000 2.114 430 E HA -0.232 4.122 4.350 0.007 0.000 0.199 430 E C 1.190 177.825 176.600 0.060 0.000 1.008 430 E CA 1.692 57.820 56.400 -0.452 0.000 0.810 430 E CB -0.081 29.380 29.700 -0.398 0.000 0.739 430 E HN 0.623 nan 8.360 nan 0.000 0.456 431 A N 0.320 123.321 122.820 0.302 0.000 2.238 431 A HA 0.161 4.485 4.320 0.007 0.000 0.208 431 A C 0.712 178.479 177.584 0.304 0.000 1.177 431 A CA -0.055 52.204 52.037 0.369 0.000 0.804 431 A CB -0.053 19.203 19.000 0.427 0.000 0.823 431 A HN 0.135 nan 8.150 nan 0.000 0.482 432 L N -0.122 121.283 121.223 0.304 0.000 2.357 432 L HA 0.214 4.558 4.340 0.007 0.000 0.273 432 L C 0.842 177.854 176.870 0.237 0.000 1.080 432 L CA -0.784 54.190 54.840 0.224 0.000 0.803 432 L CB 0.689 42.849 42.059 0.168 0.000 1.174 432 L HN 0.380 nan 8.230 nan 0.000 0.443 433 H N 3.855 122.983 119.070 0.097 0.000 3.125 433 H HA -0.094 4.466 4.556 0.007 0.000 0.310 433 H C 0.400 175.755 175.328 0.047 0.000 0.980 433 H CA 1.124 57.206 56.048 0.056 0.000 1.422 433 H CB 0.272 30.057 29.762 0.039 0.000 1.432 433 H HN 0.718 nan 8.280 nan 0.000 0.577 434 N N 3.209 121.592 118.700 -0.528 0.000 2.713 434 N HA -0.260 4.484 4.740 0.007 0.000 0.251 434 N C -0.324 175.127 175.510 -0.099 0.000 1.117 434 N CA 0.923 53.737 53.050 -0.394 0.000 0.770 434 N CB -1.193 37.116 38.487 -0.297 0.000 1.137 434 N HN 0.901 nan 8.380 nan 0.000 0.566 435 H N -4.211 114.860 119.070 0.002 0.000 3.080 435 H HA -0.255 4.305 4.556 0.006 0.000 0.254 435 H C -0.615 174.795 175.328 0.138 0.000 1.179 435 H CA 1.268 57.350 56.048 0.057 0.000 1.144 435 H CB -1.118 28.660 29.762 0.027 0.000 1.261 435 H HN 0.568 nan 8.280 nan 0.000 0.333 436 Y N -0.428 119.919 120.300 0.079 0.000 2.558 436 Y HA 0.499 5.053 4.550 0.007 0.000 0.333 436 Y C -0.891 175.015 175.900 0.010 0.000 1.125 436 Y CA 0.050 58.165 58.100 0.026 0.000 1.039 436 Y CB 2.296 40.759 38.460 0.006 0.000 1.331 436 Y HN 0.097 nan 8.280 nan 0.000 0.456 437 T N 3.751 118.017 114.554 -0.481 0.000 2.802 437 T HA 0.562 4.916 4.350 0.007 0.000 0.311 437 T C -1.985 172.419 174.700 -0.493 0.000 1.405 437 T CA -0.567 61.381 62.100 -0.252 0.000 1.016 437 T CB 1.662 70.453 68.868 -0.128 0.000 1.352 437 T HN 0.723 nan 8.240 nan 0.000 0.498 438 Q N 1.138 120.810 119.800 -0.213 0.000 2.451 438 Q HA 0.741 5.085 4.340 0.007 0.000 0.281 438 Q C -1.558 174.365 176.000 -0.129 0.000 1.099 438 Q CA -1.165 54.524 55.803 -0.190 0.000 0.806 438 Q CB 2.888 31.602 28.738 -0.039 0.000 1.419 438 Q HN 0.493 nan 8.270 nan 0.000 0.427 439 K N 0.156 120.472 120.400 -0.140 0.000 2.525 439 K HA 0.499 4.823 4.320 0.007 0.000 0.254 439 K C -1.492 175.098 176.600 -0.017 0.000 0.934 439 K CA -0.205 56.037 56.287 -0.076 0.000 0.802 439 K CB 2.202 34.636 32.500 -0.111 0.000 1.295 439 K HN 0.600 nan 8.250 nan 0.000 0.433 440 S N 2.363 118.095 115.700 0.052 0.000 2.651 440 S HA 0.713 5.187 4.470 0.007 0.000 0.291 440 S C -1.487 173.227 174.600 0.190 0.000 1.141 440 S CA -0.732 57.542 58.200 0.124 0.000 1.027 440 S CB 1.166 64.424 63.200 0.097 0.000 1.043 440 S HN 0.499 nan 8.310 nan 0.000 0.530 441 L N 1.813 123.209 121.223 0.289 0.000 2.580 441 L HA 0.635 4.979 4.340 0.007 0.000 0.266 441 L C -1.170 175.988 176.870 0.479 0.000 0.955 441 L CA 0.313 55.401 54.840 0.414 0.000 0.886 441 L CB 1.283 43.642 42.059 0.501 0.000 1.263 441 L HN 0.682 nan 8.230 nan 0.000 0.406 442 S N 3.952 119.848 115.700 0.327 0.000 2.607 442 S HA 0.517 4.991 4.470 0.007 0.000 0.273 442 S C -1.245 173.189 174.600 -0.276 0.000 1.148 442 S CA -0.775 57.406 58.200 -0.031 0.000 0.833 442 S CB 1.944 65.102 63.200 -0.071 0.000 1.130 442 S HN 0.719 nan 8.310 nan 0.000 0.470 443 L N 3.238 123.983 121.223 -0.797 0.000 2.774 443 L HA 0.221 4.565 4.340 0.007 0.000 0.284 443 L C -0.342 176.413 176.870 -0.192 0.000 1.149 443 L CA 1.349 55.801 54.840 -0.647 0.000 1.069 443 L CB -1.969 39.624 42.059 -0.777 0.000 1.407 443 L HN 0.915 nan 8.230 nan 0.000 0.460 444 S N 0.000 115.696 115.700 -0.007 0.000 2.498 444 S HA 0.000 4.474 4.470 0.007 0.000 0.327 444 S CA 0.000 58.230 58.200 0.050 0.000 1.107 444 S CB 0.000 63.213 63.200 0.021 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517