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 2dtq_1_A DATA FIRST_RESID 234 DATA SEQUENCE LLGGPSVFLF PPKPKDTLMI SRTPEVTcVV VDVSHEDPEV KFNWYVDGVE DATA SEQUENCE VHNAKTKPRE EQYNSTYRVV SVLTVLHQDW LNGKEYKcKV SNKALPAPIE DATA SEQUENCE KTISKAKGQP REPQVYTLPP SRDELTKNQV SLTcLVKGFY PSDIAVEWES DATA SEQUENCE NGQPENNYKT TPPVLDSDGS FFLYSKLTVD KSRWQQGNVF ScSVMHEALH DATA SEQUENCE NHYTQKSLSL S 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 234 L HA 0.000 nan 4.340 nan 0.000 0.249 234 L C 0.000 176.893 176.870 0.038 0.000 1.165 234 L CA 0.000 54.869 54.840 0.048 0.000 0.813 234 L CB 0.000 42.115 42.059 0.093 0.000 0.961 235 L N -0.310 120.928 121.223 0.026 0.000 2.426 235 L HA 0.981 5.325 4.340 0.005 0.000 0.271 235 L C 1.012 177.896 176.870 0.023 0.000 1.169 235 L CA 0.548 55.402 54.840 0.022 0.000 0.836 235 L CB -0.203 41.866 42.059 0.017 0.000 1.112 235 L HN 0.369 nan 8.230 nan 0.000 0.465 236 G N 0.645 109.458 108.800 0.021 0.000 2.297 236 G HA2 0.488 4.451 3.960 0.005 0.000 0.209 236 G HA3 0.488 4.451 3.960 0.005 0.000 0.209 236 G C -0.495 174.416 174.900 0.018 0.000 1.267 236 G CA -0.143 44.968 45.100 0.020 0.000 1.127 236 G HN 1.512 nan 8.290 nan 0.000 0.498 237 G N -0.545 108.266 108.800 0.018 0.000 2.673 237 G HA2 0.816 4.780 3.960 0.005 0.000 0.292 237 G HA3 0.816 4.780 3.960 0.005 0.000 0.292 237 G C -3.258 171.648 174.900 0.010 0.000 1.450 237 G CA -0.071 45.034 45.100 0.008 0.000 0.837 237 G HN 0.681 nan 8.290 nan 0.000 0.505 238 P HA 0.525 nan 4.420 nan 0.000 0.274 238 P C -0.426 176.854 177.300 -0.034 0.000 1.237 238 P CA -0.266 62.835 63.100 0.001 0.000 0.793 238 P CB 1.357 33.046 31.700 -0.017 0.000 0.977 239 S N -0.282 115.397 115.700 -0.035 0.000 2.548 239 S HA 0.560 5.033 4.470 0.005 0.000 0.286 239 S C -0.887 173.544 174.600 -0.281 0.000 1.098 239 S CA -0.582 57.521 58.200 -0.162 0.000 0.930 239 S CB 1.392 64.555 63.200 -0.061 0.000 1.070 239 S HN 0.151 nan 8.310 nan 0.000 0.480 240 V N 3.237 122.822 119.914 -0.548 0.000 2.487 240 V HA 0.598 4.721 4.120 0.005 0.000 0.298 240 V C -1.343 174.269 176.094 -0.803 0.000 1.028 240 V CA -0.559 61.473 62.300 -0.446 0.000 0.860 240 V CB 1.044 32.711 31.823 -0.260 0.000 0.991 240 V HN 0.799 nan 8.190 nan 0.000 0.427 241 F N 4.257 124.178 119.950 -0.048 0.000 2.495 241 F HA 0.660 5.191 4.527 0.005 0.000 0.327 241 F C -0.161 175.417 175.800 -0.370 0.000 1.103 241 F CA -0.651 57.190 58.000 -0.265 0.000 0.949 241 F CB 1.865 40.716 39.000 -0.248 0.000 1.142 241 F HN 0.223 nan 8.300 nan 0.000 0.457 242 L N 3.958 124.962 121.223 -0.365 0.000 2.381 242 L HA 0.575 4.918 4.340 0.005 0.000 0.274 242 L C -1.680 175.013 176.870 -0.294 0.000 0.988 242 L CA -0.588 54.143 54.840 -0.181 0.000 0.824 242 L CB 1.423 43.457 42.059 -0.042 0.000 1.263 242 L HN 0.512 nan 8.230 nan 0.000 0.410 243 F N 5.447 125.486 119.950 0.147 0.000 2.469 243 F HA 0.586 5.116 4.527 0.005 0.000 0.332 243 F C -1.885 173.930 175.800 0.025 0.000 1.103 243 F CA -1.870 56.181 58.000 0.085 0.000 0.979 243 F CB 1.536 40.569 39.000 0.056 0.000 1.137 243 F HN 0.333 nan 8.300 nan 0.000 0.463 244 P HA 0.293 nan 4.420 nan 0.000 0.279 244 P C -2.765 174.385 177.300 -0.250 0.000 1.276 244 P CA -1.757 61.300 63.100 -0.071 0.000 0.801 244 P CB 0.369 32.083 31.700 0.024 0.000 1.127 245 P HA 0.155 nan 4.420 nan 0.000 0.274 245 P C -0.246 176.826 177.300 -0.381 0.000 1.237 245 P CA -0.084 62.705 63.100 -0.518 0.000 0.793 245 P CB 0.251 31.471 31.700 -0.800 0.000 0.977 246 K N 2.542 122.783 120.400 -0.265 0.000 2.382 246 K HA 0.107 4.430 4.320 0.005 0.000 0.275 246 K C -1.741 174.745 176.600 -0.191 0.000 1.009 246 K CA -1.568 54.611 56.287 -0.181 0.000 0.970 246 K CB -0.565 31.855 32.500 -0.134 0.000 0.934 246 K HN 0.254 nan 8.250 nan 0.000 0.479 247 P HA -0.210 nan 4.420 nan 0.000 0.215 247 P C 1.139 178.377 177.300 -0.105 0.000 1.153 247 P CA 1.656 64.685 63.100 -0.118 0.000 0.853 247 P CB 0.207 31.861 31.700 -0.076 0.000 0.788 248 K N -0.561 119.795 120.400 -0.072 0.000 2.209 248 K HA -0.163 4.160 4.320 0.005 0.000 0.204 248 K C 1.117 177.693 176.600 -0.040 0.000 1.048 248 K CA 1.703 57.966 56.287 -0.040 0.000 0.940 248 K CB -0.685 31.811 32.500 -0.006 0.000 0.729 248 K HN 0.040 nan 8.250 nan 0.000 0.451 249 D N 1.480 121.826 120.400 -0.090 0.000 2.144 249 D HA -0.120 4.523 4.640 0.005 0.000 0.200 249 D C 2.014 178.260 176.300 -0.090 0.000 0.978 249 D CA 2.054 55.995 54.000 -0.098 0.000 0.833 249 D CB -0.282 40.409 40.800 -0.182 0.000 0.961 249 D HN 0.567 nan 8.370 nan 0.000 0.470 250 T N -1.564 112.898 114.554 -0.154 0.000 3.055 250 T HA 0.031 4.384 4.350 0.005 0.000 0.265 250 T C 2.025 176.774 174.700 0.082 0.000 1.111 250 T CA 0.405 62.443 62.100 -0.102 0.000 1.118 250 T CB -0.192 68.566 68.868 -0.183 0.000 0.909 250 T HN 0.109 nan 8.240 nan 0.000 0.501 251 L N -0.603 120.632 121.223 0.019 0.000 2.513 251 L HA 0.442 4.786 4.340 0.005 0.000 0.222 251 L C 0.911 177.893 176.870 0.187 0.000 1.096 251 L CA 0.168 54.985 54.840 -0.038 0.000 0.857 251 L CB 0.014 42.004 42.059 -0.115 0.000 1.026 251 L HN 0.259 nan 8.230 nan 0.000 0.469 252 M N 0.749 120.438 119.600 0.148 0.000 2.167 252 M HA 0.240 4.724 4.480 0.005 0.000 0.333 252 M C 1.038 177.330 176.300 -0.014 0.000 1.030 252 M CA -0.299 55.043 55.300 0.070 0.000 0.963 252 M CB 2.272 34.898 32.600 0.044 0.000 1.589 252 M HN 0.042 nan 8.290 nan 0.000 0.431 253 I N -0.125 120.326 120.570 -0.198 0.000 2.614 253 I HA -0.133 4.040 4.170 0.005 0.000 0.258 253 I C 1.973 177.936 176.117 -0.256 0.000 1.189 253 I CA 1.412 62.385 61.300 -0.546 0.000 1.462 253 I CB -0.385 37.376 38.000 -0.398 0.000 1.092 253 I HN 0.715 nan 8.210 nan 0.000 0.442 254 S N 0.617 116.261 115.700 -0.092 0.000 2.474 254 S HA 0.051 4.524 4.470 0.005 0.000 0.235 254 S C 1.213 175.836 174.600 0.037 0.000 0.997 254 S CA 0.095 58.281 58.200 -0.024 0.000 0.949 254 S CB -0.418 62.763 63.200 -0.032 0.000 0.766 254 S HN 0.482 nan 8.310 nan 0.000 0.517 255 R N 0.570 121.133 120.500 0.106 0.000 2.608 255 R HA 0.495 4.838 4.340 0.005 0.000 0.255 255 R C -0.713 175.668 176.300 0.135 0.000 1.086 255 R CA -0.311 55.844 56.100 0.091 0.000 1.125 255 R CB 0.579 30.918 30.300 0.065 0.000 1.193 255 R HN 0.051 nan 8.270 nan 0.000 0.553 256 T N 3.656 118.205 114.554 -0.008 0.000 3.060 256 T HA 0.247 4.600 4.350 0.005 0.000 0.367 256 T C -2.389 172.188 174.700 -0.205 0.000 1.229 256 T CA -1.314 60.728 62.100 -0.096 0.000 1.104 256 T CB 1.144 69.967 68.868 -0.074 0.000 1.083 256 T HN 0.370 nan 8.240 nan 0.000 0.524 257 P HA 0.380 nan 4.420 nan 0.000 0.280 257 P C -0.612 176.470 177.300 -0.362 0.000 1.244 257 P CA -0.359 62.504 63.100 -0.396 0.000 0.784 257 P CB 1.311 32.681 31.700 -0.548 0.000 0.913 258 E N 1.027 121.024 120.200 -0.339 0.000 2.293 258 E HA 0.427 4.780 4.350 0.005 0.000 0.270 258 E C -0.932 175.487 176.600 -0.303 0.000 0.879 258 E CA -1.197 55.021 56.400 -0.302 0.000 0.756 258 E CB 2.394 31.966 29.700 -0.214 0.000 1.208 258 E HN 0.115 nan 8.360 nan 0.000 0.428 259 V N 2.043 121.787 119.914 -0.284 0.000 2.427 259 V HA 0.324 4.447 4.120 0.005 0.000 0.286 259 V C -0.277 175.866 176.094 0.082 0.000 1.034 259 V CA -0.305 61.934 62.300 -0.102 0.000 0.893 259 V CB 1.644 33.422 31.823 -0.075 0.000 0.982 259 V HN 0.696 nan 8.190 nan 0.000 0.452 260 T N 3.877 118.575 114.554 0.241 0.000 2.791 260 T HA 0.263 4.617 4.350 0.005 0.000 0.288 260 T C -0.532 174.444 174.700 0.459 0.000 0.999 260 T CA -0.238 62.053 62.100 0.318 0.000 0.952 260 T CB 0.973 69.978 68.868 0.228 0.000 0.938 260 T HN 0.741 nan 8.240 nan 0.000 0.444 261 c N 5.086 123.959 118.600 0.455 0.000 2.273 261 c HA 0.751 5.324 4.570 0.005 0.000 0.328 261 c C -0.182 174.116 174.090 0.346 0.000 1.275 261 c CA -0.225 56.298 56.329 0.323 0.000 1.704 261 c CB -1.079 41.498 42.510 0.112 0.000 2.326 261 c HN 0.731 nan 8.230 nan 0.000 0.517 262 V N 7.209 127.351 119.914 0.379 0.000 2.487 262 V HA 0.534 4.657 4.120 0.005 0.000 0.298 262 V C -0.341 175.957 176.094 0.340 0.000 1.028 262 V CA -0.409 62.129 62.300 0.397 0.000 0.860 262 V CB 1.725 33.848 31.823 0.500 0.000 0.991 262 V HN 0.697 nan 8.190 nan 0.000 0.427 263 V N 5.624 125.719 119.914 0.303 0.000 2.495 263 V HA 0.741 4.864 4.120 0.005 0.000 0.298 263 V C -0.096 176.123 176.094 0.208 0.000 1.031 263 V CA -0.586 61.826 62.300 0.186 0.000 0.871 263 V CB 1.761 33.644 31.823 0.099 0.000 0.988 263 V HN 0.769 nan 8.190 nan 0.000 0.432 264 V N 0.080 120.112 119.914 0.197 0.000 3.126 264 V HA 0.723 4.846 4.120 0.005 0.000 0.314 264 V C -0.037 176.143 176.094 0.142 0.000 1.138 264 V CA -0.906 61.513 62.300 0.197 0.000 1.034 264 V CB 1.848 33.823 31.823 0.253 0.000 1.075 264 V HN 0.771 nan 8.190 nan 0.000 0.442 265 D N -0.229 120.249 120.400 0.129 0.000 2.751 265 D HA -0.139 4.505 4.640 0.005 0.000 0.233 265 D C 0.135 176.493 176.300 0.097 0.000 1.149 265 D CA 0.986 55.046 54.000 0.100 0.000 0.682 265 D CB -1.238 39.613 40.800 0.084 0.000 1.068 265 D HN 0.666 nan 8.370 nan 0.000 0.429 266 V N 0.603 120.593 119.914 0.127 0.000 2.655 266 V HA 0.050 4.173 4.120 0.005 0.000 0.300 266 V C 1.315 177.511 176.094 0.170 0.000 1.044 266 V CA -0.118 62.260 62.300 0.130 0.000 1.095 266 V CB 1.666 33.583 31.823 0.156 0.000 0.952 266 V HN 0.380 nan 8.190 nan 0.000 0.485 267 S N 2.817 118.593 115.700 0.126 0.000 2.593 267 S HA -0.104 4.369 4.470 0.005 0.000 0.300 267 S C 1.300 176.047 174.600 0.244 0.000 1.267 267 S CA 0.599 58.885 58.200 0.143 0.000 1.065 267 S CB -0.034 63.211 63.200 0.075 0.000 0.807 267 S HN 1.031 nan 8.310 nan 0.000 0.499 268 H N 3.124 122.292 119.070 0.164 0.000 2.462 268 H HA 0.046 4.606 4.556 0.005 0.000 0.292 268 H C 1.580 177.025 175.328 0.195 0.000 1.049 268 H CA 1.521 57.707 56.048 0.230 0.000 1.334 268 H CB 0.058 29.860 29.762 0.068 0.000 1.404 268 H HN 0.828 nan 8.280 nan 0.000 0.544 269 E N -0.123 120.008 120.200 -0.115 0.000 2.190 269 E HA -0.072 4.281 4.350 0.005 0.000 0.191 269 E C 0.082 176.628 176.600 -0.091 0.000 0.978 269 E CA 0.816 57.100 56.400 -0.194 0.000 0.839 269 E CB 0.206 29.839 29.700 -0.112 0.000 0.787 269 E HN 0.531 nan 8.360 nan 0.000 0.473 270 D N 1.492 121.871 120.400 -0.035 0.000 2.441 270 D HA 0.120 4.763 4.640 0.005 0.000 0.287 270 D C -2.052 174.220 176.300 -0.048 0.000 1.198 270 D CA -2.135 51.839 54.000 -0.044 0.000 0.894 270 D CB 1.203 41.985 40.800 -0.030 0.000 1.070 270 D HN -0.149 nan 8.370 nan 0.000 0.499 271 P HA 0.065 nan 4.420 nan 0.000 0.257 271 P C -0.044 177.171 177.300 -0.142 0.000 1.325 271 P CA -0.080 62.930 63.100 -0.150 0.000 0.850 271 P CB 0.125 31.523 31.700 -0.503 0.000 1.324 272 E N 0.279 120.416 120.200 -0.105 0.000 2.417 272 E HA 0.221 4.574 4.350 0.005 0.000 0.261 272 E C -0.674 175.882 176.600 -0.072 0.000 1.000 272 E CA 0.048 56.401 56.400 -0.078 0.000 0.919 272 E CB 0.525 30.190 29.700 -0.059 0.000 0.955 272 E HN -0.089 nan 8.360 nan 0.000 0.455 273 V N 4.649 124.523 119.914 -0.067 0.000 2.735 273 V HA 0.328 4.451 4.120 0.005 0.000 0.310 273 V C -0.486 175.536 176.094 -0.120 0.000 1.061 273 V CA -0.764 61.454 62.300 -0.135 0.000 0.913 273 V CB 2.061 33.779 31.823 -0.175 0.000 1.005 273 V HN 0.580 nan 8.190 nan 0.000 0.428 274 K N 3.544 123.828 120.400 -0.193 0.000 2.292 274 K HA 0.624 4.947 4.320 0.005 0.000 0.257 274 K C -1.772 174.678 176.600 -0.250 0.000 0.940 274 K CA -0.421 55.809 56.287 -0.094 0.000 0.811 274 K CB 1.272 33.751 32.500 -0.036 0.000 1.120 274 K HN 0.408 nan 8.250 nan 0.000 0.428 275 F N 2.348 122.295 119.950 -0.005 0.000 2.421 275 F HA 0.401 4.931 4.527 0.005 0.000 0.337 275 F C 0.419 176.191 175.800 -0.048 0.000 1.105 275 F CA -0.574 57.389 58.000 -0.061 0.000 1.049 275 F CB 1.511 40.499 39.000 -0.019 0.000 1.139 275 F HN 0.444 nan 8.300 nan 0.000 0.479 276 N N 2.351 121.066 118.700 0.025 0.000 2.238 276 N HA 0.336 5.079 4.740 0.005 0.000 0.302 276 N C -1.749 173.611 175.510 -0.250 0.000 1.072 276 N CA -0.623 52.389 53.050 -0.064 0.000 0.792 276 N CB 2.213 40.684 38.487 -0.026 0.000 1.425 276 N HN 0.509 nan 8.380 nan 0.000 0.478 277 W N 1.261 122.301 121.300 -0.432 0.000 2.761 277 W HA 0.496 5.159 4.660 0.005 0.000 0.340 277 W C -0.857 175.218 176.519 -0.739 0.000 1.072 277 W CA -0.458 56.675 57.345 -0.353 0.000 1.215 277 W CB 1.060 30.434 29.460 -0.143 0.000 1.420 277 W HN 0.390 nan 8.180 nan 0.000 0.519 278 Y N 0.804 121.271 120.300 0.278 0.000 2.492 278 Y HA 0.641 5.194 4.550 0.005 0.000 0.346 278 Y C -0.570 175.394 175.900 0.107 0.000 0.997 278 Y CA -1.510 56.664 58.100 0.123 0.000 1.025 278 Y CB 1.734 40.229 38.460 0.057 0.000 1.263 278 Y HN -0.020 nan 8.280 nan 0.000 0.454 279 V N 2.699 122.695 119.914 0.137 0.000 2.409 279 V HA 0.271 4.395 4.120 0.005 0.000 0.290 279 V C -0.728 175.329 176.094 -0.061 0.000 1.017 279 V CA -1.016 61.233 62.300 -0.084 0.000 0.841 279 V CB 1.190 32.951 31.823 -0.102 0.000 1.003 279 V HN 0.935 nan 8.190 nan 0.000 0.426 280 D N 4.249 124.588 120.400 -0.102 0.000 2.911 280 D HA -0.196 4.447 4.640 0.005 0.000 0.227 280 D C 1.356 177.653 176.300 -0.005 0.000 1.164 280 D CA 2.071 56.036 54.000 -0.059 0.000 0.782 280 D CB -1.137 39.622 40.800 -0.068 0.000 1.094 280 D HN 1.407 nan 8.370 nan 0.000 0.425 281 G N -2.458 106.367 108.800 0.041 0.000 2.175 281 G HA2 -0.290 3.673 3.960 0.005 0.000 0.244 281 G HA3 -0.290 3.673 3.960 0.005 0.000 0.244 281 G C 0.320 175.303 174.900 0.138 0.000 0.982 281 G CA 0.142 45.265 45.100 0.037 0.000 0.641 281 G HN 0.643 nan 8.290 nan 0.000 0.527 282 V N 1.413 121.417 119.914 0.151 0.000 2.432 282 V HA 0.444 4.568 4.120 0.005 0.000 0.275 282 V C 0.781 176.990 176.094 0.191 0.000 1.043 282 V CA -0.540 61.854 62.300 0.158 0.000 0.925 282 V CB 1.655 33.528 31.823 0.083 0.000 0.985 282 V HN 0.437 nan 8.190 nan 0.000 0.466 283 E N 3.622 123.938 120.200 0.193 0.000 2.414 283 E HA 0.331 4.684 4.350 0.005 0.000 0.263 283 E C -0.459 175.995 176.600 -0.243 0.000 1.000 283 E CA -0.269 56.050 56.400 -0.135 0.000 0.914 283 E CB 1.102 30.712 29.700 -0.150 0.000 0.948 283 E HN 0.653 nan 8.360 nan 0.000 0.444 284 V N 2.167 121.852 119.914 -0.383 0.000 3.046 284 V HA 0.423 4.546 4.120 0.005 0.000 0.316 284 V C -0.085 175.692 176.094 -0.527 0.000 1.104 284 V CA -0.628 61.497 62.300 -0.292 0.000 1.006 284 V CB 1.948 33.710 31.823 -0.102 0.000 1.058 284 V HN 0.825 nan 8.190 nan 0.000 0.440 285 H N 2.065 121.123 119.070 -0.020 0.000 2.649 285 H HA 0.247 4.806 4.556 0.005 0.000 0.258 285 H C 0.387 175.692 175.328 -0.039 0.000 1.165 285 H CA 0.432 56.472 56.048 -0.012 0.000 1.006 285 H CB 0.390 30.152 29.762 -0.001 0.000 1.743 285 H HN 0.898 nan 8.280 nan 0.000 0.609 286 N N 0.476 119.156 118.700 -0.034 0.000 2.205 286 N HA 0.082 4.825 4.740 0.005 0.000 0.201 286 N C 0.690 176.104 175.510 -0.161 0.000 1.128 286 N CA -0.130 52.879 53.050 -0.070 0.000 0.867 286 N CB 0.557 39.005 38.487 -0.066 0.000 0.996 286 N HN 0.038 nan 8.380 nan 0.000 0.503 287 A N 1.117 123.783 122.820 -0.255 0.000 2.448 287 A HA 0.363 4.686 4.320 0.005 0.000 0.239 287 A C -0.054 177.428 177.584 -0.171 0.000 1.080 287 A CA 0.110 51.930 52.037 -0.362 0.000 0.779 287 A CB 0.330 18.960 19.000 -0.616 0.000 1.026 287 A HN 0.116 nan 8.150 nan 0.000 0.499 288 K N 1.658 121.957 120.400 -0.169 0.000 2.425 288 K HA 0.446 4.769 4.320 0.005 0.000 0.259 288 K C -0.797 175.743 176.600 -0.099 0.000 0.978 288 K CA -0.159 56.069 56.287 -0.099 0.000 0.883 288 K CB 1.217 33.661 32.500 -0.093 0.000 1.110 288 K HN 0.591 nan 8.250 nan 0.000 0.436 289 T N 3.358 117.867 114.554 -0.075 0.000 2.767 289 T HA 0.348 4.701 4.350 0.005 0.000 0.288 289 T C 0.087 174.766 174.700 -0.036 0.000 0.963 289 T CA -0.643 61.393 62.100 -0.107 0.000 1.019 289 T CB 0.856 69.668 68.868 -0.092 0.000 0.923 289 T HN 0.183 nan 8.240 nan 0.000 0.468 290 K N 3.137 123.519 120.400 -0.029 0.000 2.087 290 K HA 0.421 4.745 4.320 0.005 0.000 0.255 290 K C -2.449 174.177 176.600 0.044 0.000 0.988 290 K CA -1.936 54.356 56.287 0.008 0.000 0.915 290 K CB 0.313 32.819 32.500 0.011 0.000 1.043 290 K HN 0.300 nan 8.250 nan 0.000 0.457 291 P HA -0.039 nan 4.420 nan 0.000 0.266 291 P C -0.732 176.621 177.300 0.089 0.000 1.195 291 P CA -0.102 63.032 63.100 0.058 0.000 0.768 291 P CB 0.392 32.121 31.700 0.048 0.000 0.838 292 R N 1.630 122.183 120.500 0.089 0.000 2.679 292 R HA 0.159 4.502 4.340 0.005 0.000 0.268 292 R C -0.695 175.742 176.300 0.228 0.000 1.044 292 R CA 0.069 56.255 56.100 0.144 0.000 1.105 292 R CB 0.098 30.411 30.300 0.021 0.000 0.989 292 R HN 0.452 nan 8.270 nan 0.000 0.447 293 E N 1.554 121.934 120.200 0.299 0.000 2.182 293 E HA 0.106 4.459 4.350 0.005 0.000 0.258 293 E C -1.227 175.500 176.600 0.212 0.000 0.879 293 E CA -0.702 55.841 56.400 0.238 0.000 0.754 293 E CB 1.882 31.668 29.700 0.143 0.000 1.162 293 E HN 0.586 nan 8.360 nan 0.000 0.419 294 E N 3.195 123.431 120.200 0.060 0.000 2.415 294 E HA -0.059 4.295 4.350 0.005 0.000 0.263 294 E C -0.301 176.170 176.600 -0.216 0.000 0.995 294 E CA 0.064 56.183 56.400 -0.467 0.000 0.915 294 E CB 0.581 30.025 29.700 -0.427 0.000 0.951 294 E HN 0.334 nan 8.360 nan 0.000 0.449 295 Q N 2.579 122.245 119.800 -0.224 0.000 2.180 295 Q HA 0.098 4.441 4.340 0.005 0.000 0.241 295 Q C 0.181 176.134 176.000 -0.078 0.000 0.970 295 Q CA -0.382 55.389 55.803 -0.054 0.000 0.919 295 Q CB 0.344 29.077 28.738 -0.007 0.000 1.222 295 Q HN 0.689 nan 8.270 nan 0.000 0.482 296 Y N 1.004 121.258 120.300 -0.077 0.000 2.578 296 Y HA -0.094 4.459 4.550 0.005 0.000 0.297 296 Y C 0.893 176.748 175.900 -0.075 0.000 1.176 296 Y CA 0.589 58.647 58.100 -0.070 0.000 1.315 296 Y CB 0.131 38.562 38.460 -0.047 0.000 1.031 296 Y HN 0.546 nan 8.280 nan 0.000 0.524 297 N N -2.228 116.485 118.700 0.022 0.000 2.458 297 N HA 0.089 4.833 4.740 0.005 0.000 0.274 297 N C -0.172 175.292 175.510 -0.077 0.000 1.242 297 N CA 0.116 53.156 53.050 -0.016 0.000 0.904 297 N CB 0.076 38.570 38.487 0.012 0.000 1.206 297 N HN -0.122 nan 8.380 nan 0.000 0.510 298 S N -1.220 114.386 115.700 -0.156 0.000 3.749 298 S HA -0.149 4.324 4.470 0.005 0.000 0.348 298 S C -0.079 174.452 174.600 -0.115 0.000 1.045 298 S CA 1.029 59.084 58.200 -0.241 0.000 1.051 298 S CB -2.224 60.789 63.200 -0.311 0.000 0.898 298 S HN 0.949 nan 8.310 nan 0.000 0.472 299 T N -2.124 112.360 114.554 -0.116 0.000 2.816 299 T HA 0.763 5.116 4.350 0.005 0.000 0.299 299 T C -0.990 173.622 174.700 -0.147 0.000 1.230 299 T CA -0.815 61.276 62.100 -0.015 0.000 1.007 299 T CB 1.355 70.243 68.868 0.035 0.000 1.289 299 T HN 0.070 nan 8.240 nan 0.000 0.508 300 Y N -0.171 120.178 120.300 0.081 0.000 2.549 300 Y HA 0.770 5.323 4.550 0.005 0.000 0.339 300 Y C 0.543 176.497 175.900 0.090 0.000 1.053 300 Y CA -1.035 57.112 58.100 0.079 0.000 1.105 300 Y CB 2.060 40.563 38.460 0.072 0.000 1.258 300 Y HN 0.796 nan 8.280 nan 0.000 0.478 301 R N 1.260 121.917 120.500 0.262 0.000 2.621 301 R HA 0.846 5.189 4.340 0.005 0.000 0.292 301 R C -2.382 174.060 176.300 0.237 0.000 0.969 301 R CA -0.652 55.580 56.100 0.219 0.000 0.887 301 R CB 1.470 31.872 30.300 0.169 0.000 1.180 301 R HN 0.531 nan 8.270 nan 0.000 0.450 302 V N 3.960 124.024 119.914 0.250 0.000 2.686 302 V HA 0.467 4.590 4.120 0.005 0.000 0.306 302 V C -0.786 175.499 176.094 0.319 0.000 1.065 302 V CA -0.882 61.589 62.300 0.284 0.000 0.894 302 V CB 1.938 33.967 31.823 0.342 0.000 1.004 302 V HN 0.527 nan 8.190 nan 0.000 0.424 303 V N 2.607 122.632 119.914 0.185 0.000 2.495 303 V HA 0.696 4.819 4.120 0.005 0.000 0.298 303 V C -0.033 175.979 176.094 -0.138 0.000 1.031 303 V CA -0.300 62.058 62.300 0.096 0.000 0.871 303 V CB 2.010 33.885 31.823 0.085 0.000 0.988 303 V HN 0.902 nan 8.190 nan 0.000 0.432 304 S N 3.387 118.923 115.700 -0.274 0.000 2.502 304 S HA 0.773 5.246 4.470 0.005 0.000 0.304 304 S C -0.986 173.657 174.600 0.073 0.000 1.097 304 S CA -0.455 57.558 58.200 -0.311 0.000 1.045 304 S CB 1.572 64.273 63.200 -0.832 0.000 1.019 304 S HN 0.486 nan 8.310 nan 0.000 0.481 305 V N 5.534 125.412 119.914 -0.059 0.000 2.448 305 V HA 0.560 4.683 4.120 0.005 0.000 0.295 305 V C -0.588 175.283 176.094 -0.372 0.000 1.025 305 V CA -0.761 61.459 62.300 -0.133 0.000 0.859 305 V CB 1.290 33.045 31.823 -0.114 0.000 0.988 305 V HN 0.788 nan 8.190 nan 0.000 0.431 306 L N 4.693 125.557 121.223 -0.597 0.000 2.294 306 L HA 0.560 4.903 4.340 0.005 0.000 0.283 306 L C 0.460 177.058 176.870 -0.453 0.000 1.015 306 L CA 0.443 54.838 54.840 -0.741 0.000 0.831 306 L CB 1.649 42.895 42.059 -1.355 0.000 1.217 306 L HN 0.722 nan 8.230 nan 0.000 0.420 307 T N 4.682 119.041 114.554 -0.326 0.000 2.853 307 T HA 0.362 4.715 4.350 0.005 0.000 0.298 307 T C 0.028 174.592 174.700 -0.226 0.000 0.978 307 T CA 0.018 61.968 62.100 -0.249 0.000 1.152 307 T CB 0.489 69.252 68.868 -0.175 0.000 0.914 307 T HN 0.522 nan 8.240 nan 0.000 0.539 308 V N 2.733 122.497 119.914 -0.250 0.000 2.732 308 V HA 0.655 4.778 4.120 0.005 0.000 0.310 308 V C -0.200 175.832 176.094 -0.103 0.000 1.053 308 V CA -1.286 60.915 62.300 -0.166 0.000 0.957 308 V CB 1.165 32.803 31.823 -0.308 0.000 1.018 308 V HN 0.736 nan 8.190 nan 0.000 0.452 309 L N 2.876 124.128 121.223 0.048 0.000 2.349 309 L HA 0.398 4.741 4.340 0.005 0.000 0.275 309 L C 1.480 178.435 176.870 0.142 0.000 1.115 309 L CA -0.394 54.513 54.840 0.112 0.000 0.820 309 L CB 0.694 42.842 42.059 0.150 0.000 1.135 309 L HN 0.846 nan 8.230 nan 0.000 0.445 310 H N 0.740 119.855 119.070 0.074 0.000 2.321 310 H HA -0.188 4.371 4.556 0.005 0.000 0.295 310 H C 1.686 177.107 175.328 0.154 0.000 1.102 310 H CA 1.650 57.756 56.048 0.096 0.000 1.266 310 H CB 0.053 29.854 29.762 0.064 0.000 1.363 310 H HN 0.528 nan 8.280 nan 0.000 0.492 311 Q N 0.465 120.427 119.800 0.271 0.000 2.224 311 Q HA -0.094 4.249 4.340 0.005 0.000 0.203 311 Q C 1.533 177.639 176.000 0.177 0.000 0.970 311 Q CA 0.929 56.849 55.803 0.195 0.000 0.865 311 Q CB -0.074 28.749 28.738 0.142 0.000 0.922 311 Q HN 0.574 nan 8.270 nan 0.000 0.445 312 D N -0.115 120.408 120.400 0.205 0.000 2.097 312 D HA -0.168 4.475 4.640 0.005 0.000 0.195 312 D C 1.471 177.927 176.300 0.260 0.000 0.989 312 D CA 0.658 54.786 54.000 0.212 0.000 0.827 312 D CB -0.372 40.590 40.800 0.269 0.000 0.966 312 D HN 0.351 nan 8.370 nan 0.000 0.456 313 W N 1.451 122.857 121.300 0.177 0.000 2.333 313 W HA -0.155 4.508 4.660 0.005 0.000 0.316 313 W C 1.790 178.367 176.519 0.097 0.000 1.215 313 W CA 0.900 58.342 57.345 0.160 0.000 1.278 313 W CB -0.432 29.039 29.460 0.018 0.000 1.154 313 W HN -0.017 nan 8.180 nan 0.000 0.486 314 L N 1.070 122.403 121.223 0.182 0.000 2.275 314 L HA -0.190 4.153 4.340 0.005 0.000 0.215 314 L C 1.529 178.398 176.870 -0.001 0.000 1.119 314 L CA 0.875 55.754 54.840 0.065 0.000 0.790 314 L CB -0.887 41.246 42.059 0.124 0.000 0.919 314 L HN -0.070 nan 8.230 nan 0.000 0.443 315 N N 0.318 119.028 118.700 0.016 0.000 2.383 315 N HA 0.064 4.807 4.740 0.005 0.000 0.192 315 N C 1.181 176.659 175.510 -0.053 0.000 1.141 315 N CA 0.878 53.930 53.050 0.002 0.000 0.851 315 N CB 0.700 39.206 38.487 0.032 0.000 0.976 315 N HN 0.337 nan 8.380 nan 0.000 0.465 316 G N 0.685 109.405 108.800 -0.134 0.000 2.149 316 G HA2 -0.268 3.695 3.960 0.005 0.000 0.235 316 G HA3 -0.268 3.695 3.960 0.005 0.000 0.235 316 G C -0.021 174.768 174.900 -0.185 0.000 1.018 316 G CA -0.293 44.685 45.100 -0.203 0.000 0.728 316 G HN 0.233 nan 8.290 nan 0.000 0.508 317 K N 0.342 120.650 120.400 -0.153 0.000 2.355 317 K HA 0.283 4.606 4.320 0.005 0.000 0.270 317 K C 0.342 176.744 176.600 -0.331 0.000 1.003 317 K CA 0.117 56.267 56.287 -0.227 0.000 0.957 317 K CB 0.804 33.148 32.500 -0.260 0.000 0.939 317 K HN 0.471 nan 8.250 nan 0.000 0.482 318 E N 1.889 121.893 120.200 -0.325 0.000 2.156 318 E HA 0.160 4.513 4.350 0.005 0.000 0.279 318 E C -1.232 175.203 176.600 -0.274 0.000 0.965 318 E CA -0.423 55.861 56.400 -0.193 0.000 0.789 318 E CB 0.784 30.432 29.700 -0.086 0.000 1.098 318 E HN 0.313 nan 8.360 nan 0.000 0.397 319 Y N 2.250 122.652 120.300 0.170 0.000 2.342 319 Y HA 0.251 4.804 4.550 0.005 0.000 0.338 319 Y C 0.195 176.258 175.900 0.272 0.000 0.965 319 Y CA -0.656 57.611 58.100 0.280 0.000 1.159 319 Y CB 1.202 39.878 38.460 0.361 0.000 1.157 319 Y HN 0.286 nan 8.280 nan 0.000 0.486 320 K N 3.298 123.928 120.400 0.382 0.000 2.274 320 K HA 0.612 4.936 4.320 0.005 0.000 0.262 320 K C -1.435 175.285 176.600 0.200 0.000 0.961 320 K CA -0.596 55.848 56.287 0.261 0.000 0.833 320 K CB 1.124 33.741 32.500 0.195 0.000 1.102 320 K HN 0.775 nan 8.250 nan 0.000 0.436 321 c N 5.333 123.871 118.600 -0.104 0.000 2.298 321 c HA 0.470 5.043 4.570 0.005 0.000 0.323 321 c C -0.687 173.273 174.090 -0.216 0.000 1.284 321 c CA -0.666 55.359 56.329 -0.507 0.000 1.577 321 c CB -0.149 41.934 42.510 -0.711 0.000 2.249 321 c HN 0.950 nan 8.230 nan 0.000 0.497 322 K N 4.970 125.294 120.400 -0.128 0.000 2.206 322 K HA 0.726 5.049 4.320 0.005 0.000 0.264 322 K C -1.388 175.103 176.600 -0.183 0.000 0.967 322 K CA -0.424 55.817 56.287 -0.077 0.000 0.844 322 K CB 1.442 33.991 32.500 0.081 0.000 1.099 322 K HN 0.616 nan 8.250 nan 0.000 0.441 323 V N 2.866 122.641 119.914 -0.231 0.000 2.483 323 V HA 0.317 4.440 4.120 0.005 0.000 0.297 323 V C -0.848 175.096 176.094 -0.250 0.000 1.027 323 V CA -0.725 61.351 62.300 -0.372 0.000 0.855 323 V CB 1.812 33.397 31.823 -0.398 0.000 0.995 323 V HN 0.802 nan 8.190 nan 0.000 0.424 324 S N 4.286 119.839 115.700 -0.244 0.000 2.513 324 S HA 0.721 5.195 4.470 0.005 0.000 0.299 324 S C -0.608 173.903 174.600 -0.150 0.000 1.087 324 S CA -0.788 57.321 58.200 -0.151 0.000 1.012 324 S CB 1.696 64.839 63.200 -0.096 0.000 1.044 324 S HN 0.911 nan 8.310 nan 0.000 0.485 325 N N 0.470 119.106 118.700 -0.106 0.000 2.367 325 N HA 0.277 5.020 4.740 0.005 0.000 0.278 325 N C -0.000 175.475 175.510 -0.057 0.000 1.117 325 N CA -0.605 52.394 53.050 -0.085 0.000 0.867 325 N CB 0.997 39.431 38.487 -0.088 0.000 1.649 325 N HN 0.337 nan 8.380 nan 0.000 0.479 326 K N 1.202 121.574 120.400 -0.046 0.000 2.362 326 K HA 0.056 4.379 4.320 0.005 0.000 0.200 326 K C 0.965 177.549 176.600 -0.027 0.000 1.046 326 K CA 1.078 57.345 56.287 -0.034 0.000 0.952 326 K CB 0.074 32.556 32.500 -0.030 0.000 0.753 326 K HN 0.544 nan 8.250 nan 0.000 0.466 327 A N 0.867 123.672 122.820 -0.024 0.000 2.259 327 A HA 0.088 4.411 4.320 0.005 0.000 0.208 327 A C 0.181 177.754 177.584 -0.018 0.000 1.201 327 A CA 0.097 52.125 52.037 -0.015 0.000 0.824 327 A CB -0.013 18.986 19.000 -0.002 0.000 0.838 327 A HN 0.145 nan 8.150 nan 0.000 0.485 328 L N 0.254 121.460 121.223 -0.029 0.000 2.376 328 L HA 0.495 4.838 4.340 0.005 0.000 0.275 328 L C -1.658 175.192 176.870 -0.035 0.000 0.987 328 L CA -1.601 53.219 54.840 -0.035 0.000 0.828 328 L CB 1.889 43.919 42.059 -0.049 0.000 1.249 328 L HN -0.028 nan 8.230 nan 0.000 0.409 329 P HA 0.052 nan 4.420 nan 0.000 0.221 329 P C -0.191 177.090 177.300 -0.032 0.000 1.150 329 P CA 0.633 63.717 63.100 -0.027 0.000 0.800 329 P CB 0.505 32.191 31.700 -0.023 0.000 0.787 330 A N -0.278 122.518 122.820 -0.039 0.000 2.515 330 A HA 0.664 4.987 4.320 0.005 0.000 0.298 330 A C -2.968 174.582 177.584 -0.057 0.000 1.059 330 A CA -1.752 50.259 52.037 -0.044 0.000 0.698 330 A CB 0.722 19.697 19.000 -0.042 0.000 1.289 330 A HN -0.164 nan 8.150 nan 0.000 0.404 331 P HA 0.353 nan 4.420 nan 0.000 0.269 331 P C -0.798 176.449 177.300 -0.088 0.000 1.217 331 P CA 0.159 63.211 63.100 -0.080 0.000 0.783 331 P CB 0.378 32.038 31.700 -0.068 0.000 0.898 332 I N 1.315 121.818 120.570 -0.112 0.000 2.412 332 I HA 0.269 4.442 4.170 0.005 0.000 0.296 332 I C 0.516 176.560 176.117 -0.121 0.000 0.987 332 I CA -0.287 60.943 61.300 -0.117 0.000 1.180 332 I CB 1.259 39.177 38.000 -0.136 0.000 1.340 332 I HN 0.218 nan 8.210 nan 0.000 0.455 333 E N 6.161 126.296 120.200 -0.107 0.000 2.210 333 E HA 0.480 4.833 4.350 0.005 0.000 0.266 333 E C -1.137 175.406 176.600 -0.095 0.000 0.883 333 E CA -1.053 55.290 56.400 -0.096 0.000 0.761 333 E CB 2.075 31.724 29.700 -0.086 0.000 1.156 333 E HN 0.264 nan 8.360 nan 0.000 0.412 334 K N 1.666 122.012 120.400 -0.090 0.000 2.371 334 K HA 0.547 4.871 4.320 0.005 0.000 0.251 334 K C -0.783 175.809 176.600 -0.014 0.000 0.934 334 K CA -0.696 55.549 56.287 -0.069 0.000 0.798 334 K CB 2.354 34.791 32.500 -0.105 0.000 1.204 334 K HN 0.398 nan 8.250 nan 0.000 0.427 335 T N 1.794 116.358 114.554 0.016 0.000 2.876 335 T HA 0.633 4.986 4.350 0.005 0.000 0.289 335 T C -0.834 173.930 174.700 0.105 0.000 1.014 335 T CA -0.545 61.599 62.100 0.074 0.000 0.986 335 T CB 1.360 70.254 68.868 0.044 0.000 1.021 335 T HN 0.486 nan 8.240 nan 0.000 0.458 336 I N 2.132 122.819 120.570 0.194 0.000 2.969 336 I HA 0.777 4.950 4.170 0.005 0.000 0.307 336 I C -0.988 175.281 176.117 0.254 0.000 1.149 336 I CA -0.010 61.423 61.300 0.223 0.000 1.008 336 I CB 2.183 40.353 38.000 0.284 0.000 1.232 336 I HN 0.826 nan 8.210 nan 0.000 0.435 337 S N 4.022 119.789 115.700 0.112 0.000 2.611 337 S HA 0.491 4.964 4.470 0.005 0.000 0.268 337 S C -1.074 173.301 174.600 -0.375 0.000 1.156 337 S CA -1.052 57.019 58.200 -0.216 0.000 0.817 337 S CB 1.075 64.171 63.200 -0.172 0.000 1.122 337 S HN 0.762 nan 8.310 nan 0.000 0.466 338 K N 0.668 120.546 120.400 -0.871 0.000 2.414 338 K HA 0.479 4.802 4.320 0.005 0.000 0.272 338 K C 0.545 177.042 176.600 -0.171 0.000 0.993 338 K CA 0.127 56.136 56.287 -0.464 0.000 0.964 338 K CB 0.277 32.389 32.500 -0.647 0.000 0.925 338 K HN 0.875 nan 8.250 nan 0.000 0.487 339 A N 4.043 126.833 122.820 -0.050 0.000 2.531 339 A HA 0.052 4.376 4.320 0.005 0.000 0.236 339 A C -0.395 177.247 177.584 0.097 0.000 1.062 339 A CA 0.186 52.237 52.037 0.024 0.000 0.760 339 A CB 0.150 19.145 19.000 -0.010 0.000 0.995 339 A HN 0.743 nan 8.150 nan 0.000 0.501 340 K N 0.750 121.237 120.400 0.146 0.000 2.237 340 K HA 0.550 4.873 4.320 0.005 0.000 0.270 340 K C 0.462 177.240 176.600 0.296 0.000 1.015 340 K CA 0.717 57.102 56.287 0.164 0.000 0.949 340 K CB 0.962 33.516 32.500 0.090 0.000 0.976 340 K HN 1.263 nan 8.250 nan 0.000 0.472 341 G N 0.815 109.733 108.800 0.197 0.000 2.369 341 G HA2 -0.077 3.886 3.960 0.005 0.000 0.307 341 G HA3 -0.077 3.886 3.960 0.005 0.000 0.307 341 G C -1.754 173.194 174.900 0.080 0.000 1.327 341 G CA -0.979 44.138 45.100 0.028 0.000 0.963 341 G HN 0.315 nan 8.290 nan 0.000 0.590 342 Q N 0.669 120.451 119.800 -0.029 0.000 2.288 342 Q HA 0.414 4.757 4.340 0.005 0.000 0.258 342 Q C -2.150 173.948 176.000 0.164 0.000 0.957 342 Q CA -1.455 54.380 55.803 0.054 0.000 0.919 342 Q CB 1.061 29.804 28.738 0.009 0.000 1.185 342 Q HN 0.322 nan 8.270 nan 0.000 0.408 343 P HA 0.121 nan 4.420 nan 0.000 0.268 343 P C -0.581 176.885 177.300 0.275 0.000 1.205 343 P CA 0.154 63.449 63.100 0.326 0.000 0.771 343 P CB 0.691 32.541 31.700 0.249 0.000 0.858 344 R N 1.205 121.915 120.500 0.350 0.000 2.621 344 R HA 0.309 4.653 4.340 0.005 0.000 0.292 344 R C -0.183 176.246 176.300 0.216 0.000 0.969 344 R CA -0.871 55.372 56.100 0.239 0.000 0.887 344 R CB 2.057 32.476 30.300 0.199 0.000 1.180 344 R HN 0.493 nan 8.270 nan 0.000 0.450 345 E N 4.459 124.744 120.200 0.143 0.000 2.316 345 E HA 0.158 4.512 4.350 0.005 0.000 0.275 345 E C -2.022 174.589 176.600 0.018 0.000 1.029 345 E CA -1.900 54.553 56.400 0.087 0.000 0.871 345 E CB 0.755 30.505 29.700 0.084 0.000 1.022 345 E HN 0.165 nan 8.360 nan 0.000 0.418 346 P HA -0.001 nan 4.420 nan 0.000 0.271 346 P C -1.274 175.959 177.300 -0.111 0.000 1.220 346 P CA 0.270 63.319 63.100 -0.086 0.000 0.768 346 P CB 0.530 32.064 31.700 -0.277 0.000 0.848 347 Q N 1.044 120.773 119.800 -0.119 0.000 2.256 347 Q HA 0.486 4.829 4.340 0.005 0.000 0.254 347 Q C -0.662 175.029 176.000 -0.515 0.000 0.916 347 Q CA -0.718 54.890 55.803 -0.324 0.000 0.932 347 Q CB 1.298 29.872 28.738 -0.274 0.000 1.207 347 Q HN 0.194 nan 8.270 nan 0.000 0.426 348 V N 3.553 123.057 119.914 -0.682 0.000 2.444 348 V HA 0.385 4.508 4.120 0.005 0.000 0.294 348 V C -1.360 174.368 176.094 -0.610 0.000 1.022 348 V CA -0.805 61.188 62.300 -0.512 0.000 0.850 348 V CB 0.549 32.169 31.823 -0.339 0.000 0.992 348 V HN 0.620 nan 8.190 nan 0.000 0.426 349 Y N 1.974 122.249 120.300 -0.043 0.000 2.361 349 Y HA 0.620 5.173 4.550 0.006 0.000 0.337 349 Y C 0.636 176.552 175.900 0.026 0.000 0.965 349 Y CA -1.091 57.007 58.100 -0.003 0.000 1.091 349 Y CB 2.249 40.713 38.460 0.008 0.000 1.182 349 Y HN 0.684 nan 8.280 nan 0.000 0.450 350 T N 2.118 116.795 114.554 0.205 0.000 2.829 350 T HA 0.819 5.173 4.350 0.005 0.000 0.282 350 T C -0.689 174.141 174.700 0.216 0.000 0.990 350 T CA -0.804 61.418 62.100 0.203 0.000 1.028 350 T CB 0.813 69.803 68.868 0.202 0.000 0.951 350 T HN 0.477 nan 8.240 nan 0.000 0.460 351 L N 4.053 125.403 121.223 0.211 0.000 2.333 351 L HA 0.521 4.864 4.340 0.005 0.000 0.280 351 L C -2.195 174.732 176.870 0.095 0.000 1.004 351 L CA -2.592 52.341 54.840 0.155 0.000 0.820 351 L CB 1.996 44.147 42.059 0.153 0.000 1.247 351 L HN 0.459 nan 8.230 nan 0.000 0.416 352 P HA 0.210 nan 4.420 nan 0.000 0.273 352 P C -2.618 174.594 177.300 -0.146 0.000 1.250 352 P CA -1.376 61.714 63.100 -0.016 0.000 0.793 352 P CB -0.498 31.326 31.700 0.206 0.000 1.011 353 P HA -0.018 nan 4.420 nan 0.000 0.265 353 P C 0.427 177.660 177.300 -0.111 0.000 1.187 353 P CA 0.357 63.291 63.100 -0.276 0.000 0.766 353 P CB 0.037 31.490 31.700 -0.412 0.000 0.820 354 S N 2.913 118.564 115.700 -0.081 0.000 2.566 354 S HA -0.037 4.436 4.470 0.005 0.000 0.280 354 S C 1.573 176.162 174.600 -0.018 0.000 1.343 354 S CA -0.257 57.922 58.200 -0.035 0.000 1.036 354 S CB 0.195 63.373 63.200 -0.037 0.000 0.866 354 S HN 0.395 nan 8.310 nan 0.000 0.526 355 R N 1.654 122.160 120.500 0.009 0.000 2.117 355 R HA -0.131 4.212 4.340 0.005 0.000 0.243 355 R C 1.022 177.326 176.300 0.007 0.000 1.143 355 R CA 2.249 58.362 56.100 0.022 0.000 0.968 355 R CB -0.925 29.392 30.300 0.028 0.000 0.863 355 R HN 0.784 nan 8.270 nan 0.000 0.444 356 D N 0.152 120.549 120.400 -0.005 0.000 2.263 356 D HA -0.149 4.494 4.640 0.005 0.000 0.208 356 D C 1.657 177.945 176.300 -0.020 0.000 0.971 356 D CA 0.669 54.663 54.000 -0.010 0.000 0.867 356 D CB -0.083 40.709 40.800 -0.013 0.000 0.929 356 D HN 0.204 nan 8.370 nan 0.000 0.492 357 E N 0.702 120.882 120.200 -0.034 0.000 2.150 357 E HA -0.096 4.257 4.350 0.005 0.000 0.193 357 E C 1.835 178.410 176.600 -0.041 0.000 0.985 357 E CA 0.265 56.632 56.400 -0.055 0.000 0.814 357 E CB -0.169 29.474 29.700 -0.095 0.000 0.752 357 E HN 0.126 nan 8.360 nan 0.000 0.466 358 L N 0.581 121.794 121.223 -0.015 0.000 2.376 358 L HA -0.044 4.299 4.340 0.005 0.000 0.219 358 L C 1.889 178.768 176.870 0.015 0.000 1.133 358 L CA 1.350 56.198 54.840 0.014 0.000 0.816 358 L CB -1.531 40.557 42.059 0.049 0.000 0.933 358 L HN 0.153 nan 8.230 nan 0.000 0.449 359 T N -0.634 113.922 114.554 0.004 0.000 2.849 359 T HA -0.112 4.241 4.350 0.005 0.000 0.270 359 T C 1.112 175.811 174.700 -0.002 0.000 1.066 359 T CA 0.989 63.091 62.100 0.002 0.000 1.130 359 T CB 0.017 68.883 68.868 -0.004 0.000 0.864 359 T HN 0.226 nan 8.240 nan 0.000 0.481 360 K N 1.455 121.847 120.400 -0.012 0.000 2.090 360 K HA 0.300 4.623 4.320 0.005 0.000 0.249 360 K C 0.749 177.341 176.600 -0.013 0.000 0.995 360 K CA -0.307 55.969 56.287 -0.019 0.000 0.914 360 K CB 0.553 33.031 32.500 -0.035 0.000 1.057 360 K HN 0.150 nan 8.250 nan 0.000 0.462 361 N N 0.323 119.014 118.700 -0.014 0.000 2.457 361 N HA -0.088 4.655 4.740 0.005 0.000 0.180 361 N C -0.290 175.210 175.510 -0.017 0.000 1.050 361 N CA 0.535 53.581 53.050 -0.007 0.000 0.906 361 N CB 0.362 38.846 38.487 -0.006 0.000 0.968 361 N HN 0.295 nan 8.380 nan 0.000 0.445 362 Q N 0.948 120.724 119.800 -0.040 0.000 2.365 362 Q HA 0.429 4.772 4.340 0.005 0.000 0.269 362 Q C -0.669 175.269 176.000 -0.103 0.000 1.061 362 Q CA -0.695 55.066 55.803 -0.070 0.000 0.816 362 Q CB 2.765 31.457 28.738 -0.077 0.000 1.325 362 Q HN -0.039 nan 8.270 nan 0.000 0.446 363 V N -1.555 118.264 119.914 -0.160 0.000 2.960 363 V HA 0.771 4.894 4.120 0.005 0.000 0.315 363 V C -0.326 175.583 176.094 -0.308 0.000 1.087 363 V CA -0.770 61.386 62.300 -0.240 0.000 0.982 363 V CB 2.178 33.807 31.823 -0.324 0.000 1.039 363 V HN 0.655 nan 8.190 nan 0.000 0.437 364 S N 3.784 119.296 115.700 -0.314 0.000 2.429 364 S HA 0.702 5.176 4.470 0.005 0.000 0.302 364 S C -0.450 173.915 174.600 -0.392 0.000 1.115 364 S CA -0.528 57.486 58.200 -0.309 0.000 1.095 364 S CB 0.704 63.784 63.200 -0.200 0.000 0.987 364 S HN 0.658 nan 8.310 nan 0.000 0.474 365 L N 3.268 124.214 121.223 -0.462 0.000 2.296 365 L HA 0.499 4.842 4.340 0.005 0.000 0.286 365 L C -0.042 176.744 176.870 -0.140 0.000 1.023 365 L CA -0.476 54.119 54.840 -0.408 0.000 0.812 365 L CB 1.535 43.237 42.059 -0.595 0.000 1.223 365 L HN 0.492 nan 8.230 nan 0.000 0.421 366 T N 1.559 116.182 114.554 0.115 0.000 2.797 366 T HA 0.234 4.587 4.350 0.005 0.000 0.279 366 T C -0.652 174.312 174.700 0.440 0.000 0.991 366 T CA -0.293 61.978 62.100 0.286 0.000 0.979 366 T CB 1.529 70.522 68.868 0.208 0.000 0.943 366 T HN 0.591 nan 8.240 nan 0.000 0.444 367 c N 5.835 124.731 118.600 0.493 0.000 2.281 367 c HA 0.630 5.203 4.570 0.005 0.000 0.323 367 c C 0.052 174.239 174.090 0.162 0.000 1.270 367 c CA -0.908 55.547 56.329 0.209 0.000 1.559 367 c CB -1.177 41.270 42.510 -0.105 0.000 2.239 367 c HN 0.903 nan 8.230 nan 0.000 0.488 368 L N 7.217 128.489 121.223 0.082 0.000 2.275 368 L HA 0.691 5.034 4.340 0.005 0.000 0.288 368 L C -0.887 175.923 176.870 -0.100 0.000 1.046 368 L CA -0.136 54.614 54.840 -0.150 0.000 0.805 368 L CB 1.207 43.223 42.059 -0.071 0.000 1.193 368 L HN 0.492 nan 8.230 nan 0.000 0.426 369 V N 5.591 125.452 119.914 -0.088 0.000 2.407 369 V HA 0.459 4.582 4.120 0.005 0.000 0.291 369 V C -0.387 175.833 176.094 0.211 0.000 1.018 369 V CA -0.664 61.618 62.300 -0.030 0.000 0.842 369 V CB 1.625 33.378 31.823 -0.117 0.000 0.996 369 V HN 0.833 nan 8.190 nan 0.000 0.426 370 K N 2.255 122.770 120.400 0.192 0.000 2.466 370 K HA 0.870 5.193 4.320 0.005 0.000 0.260 370 K C 0.557 177.291 176.600 0.223 0.000 1.011 370 K CA -0.356 56.088 56.287 0.261 0.000 0.871 370 K CB 2.131 34.716 32.500 0.142 0.000 1.404 370 K HN 1.006 nan 8.250 nan 0.000 0.450 371 G N 0.380 109.267 108.800 0.144 0.000 2.143 371 G HA2 -0.253 3.710 3.960 0.005 0.000 0.249 371 G HA3 -0.253 3.710 3.960 0.005 0.000 0.249 371 G C -0.302 174.686 174.900 0.146 0.000 0.981 371 G CA 0.537 45.699 45.100 0.103 0.000 0.665 371 G HN 0.676 nan 8.290 nan 0.000 0.528 372 F N -1.005 118.980 119.950 0.059 0.000 2.399 372 F HA 0.863 5.393 4.527 0.005 0.000 0.328 372 F C -0.226 175.724 175.800 0.250 0.000 1.084 372 F CA -2.227 55.759 58.000 -0.023 0.000 1.053 372 F CB 1.130 39.914 39.000 -0.360 0.000 1.209 372 F HN 0.133 nan 8.300 nan 0.000 0.502 373 Y N 2.994 123.517 120.300 0.372 0.000 2.480 373 Y HA 0.403 4.956 4.550 0.005 0.000 0.329 373 Y C -2.762 173.430 175.900 0.486 0.000 1.127 373 Y CA -2.263 56.093 58.100 0.426 0.000 1.037 373 Y CB 2.267 40.885 38.460 0.264 0.000 1.320 373 Y HN 0.521 nan 8.280 nan 0.000 0.446 374 P HA 0.044 nan 4.420 nan 0.000 0.282 374 P C 0.306 177.560 177.300 -0.077 0.000 1.286 374 P CA 0.367 63.141 63.100 -0.543 0.000 0.777 374 P CB 0.822 32.302 31.700 -0.367 0.000 1.184 375 S N -2.550 112.876 115.700 -0.457 0.000 2.522 375 S HA -0.025 4.448 4.470 0.005 0.000 0.227 375 S C 0.409 174.973 174.600 -0.059 0.000 0.986 375 S CA 0.082 57.965 58.200 -0.528 0.000 0.929 375 S CB -0.895 61.505 63.200 -1.332 0.000 0.769 375 S HN 0.302 nan 8.310 nan 0.000 0.529 376 D N 1.904 122.279 120.400 -0.041 0.000 2.412 376 D HA 0.414 5.058 4.640 0.005 0.000 0.257 376 D C -0.336 175.975 176.300 0.018 0.000 1.217 376 D CA 0.566 54.558 54.000 -0.013 0.000 0.897 376 D CB 0.567 41.363 40.800 -0.006 0.000 1.132 376 D HN 0.440 nan 8.370 nan 0.000 0.493 377 I N 0.285 120.844 120.570 -0.017 0.000 2.882 377 I HA 0.508 4.681 4.170 0.005 0.000 0.298 377 I C -1.800 174.271 176.117 -0.077 0.000 1.462 377 I CA -0.662 60.602 61.300 -0.061 0.000 1.000 377 I CB 1.782 39.639 38.000 -0.239 0.000 1.340 377 I HN 0.363 nan 8.210 nan 0.000 0.462 378 A N 5.694 128.462 122.820 -0.086 0.000 2.393 378 A HA 0.847 5.170 4.320 0.005 0.000 0.306 378 A C -1.782 175.746 177.584 -0.093 0.000 1.050 378 A CA -0.472 51.531 52.037 -0.057 0.000 0.724 378 A CB 1.820 20.806 19.000 -0.023 0.000 1.248 378 A HN 0.389 nan 8.150 nan 0.000 0.424 379 V N 1.970 121.844 119.914 -0.066 0.000 2.656 379 V HA 0.612 4.735 4.120 0.005 0.000 0.307 379 V C -0.297 175.727 176.094 -0.118 0.000 1.051 379 V CA -0.482 61.731 62.300 -0.144 0.000 0.893 379 V CB 1.653 33.390 31.823 -0.144 0.000 0.999 379 V HN 1.016 nan 8.190 nan 0.000 0.426 380 E N 2.072 122.094 120.200 -0.296 0.000 2.429 380 E HA 0.551 4.904 4.350 0.005 0.000 0.276 380 E C -1.873 174.373 176.600 -0.589 0.000 0.953 380 E CA -0.717 55.488 56.400 -0.325 0.000 0.787 380 E CB 2.845 32.520 29.700 -0.043 0.000 1.307 380 E HN 0.583 nan 8.360 nan 0.000 0.458 381 W N 1.049 121.986 121.300 -0.604 0.000 2.781 381 W HA 0.382 5.044 4.660 0.004 0.000 0.345 381 W C -0.134 176.352 176.519 -0.054 0.000 1.085 381 W CA -0.307 56.872 57.345 -0.278 0.000 1.198 381 W CB 1.506 30.776 29.460 -0.318 0.000 1.423 381 W HN 0.460 nan 8.180 nan 0.000 0.532 382 E N 0.055 120.453 120.200 0.330 0.000 2.454 382 E HA 0.770 5.123 4.350 0.005 0.000 0.279 382 E C -1.537 175.230 176.600 0.278 0.000 1.029 382 E CA -1.295 55.261 56.400 0.260 0.000 0.831 382 E CB 2.123 31.917 29.700 0.156 0.000 1.405 382 E HN 0.100 nan 8.360 nan 0.000 0.463 383 S N 0.898 116.694 115.700 0.161 0.000 2.566 383 S HA 0.317 4.791 4.470 0.005 0.000 0.273 383 S C -0.695 173.894 174.600 -0.019 0.000 1.157 383 S CA -0.290 57.909 58.200 -0.003 0.000 0.938 383 S CB 0.824 63.907 63.200 -0.197 0.000 1.087 383 S HN 0.818 nan 8.310 nan 0.000 0.474 384 N N 2.787 121.461 118.700 -0.044 0.000 2.754 384 N HA -0.187 4.556 4.740 0.005 0.000 0.248 384 N C 0.814 176.327 175.510 0.006 0.000 1.093 384 N CA 2.043 55.077 53.050 -0.027 0.000 0.699 384 N CB -1.419 37.046 38.487 -0.037 0.000 1.016 384 N HN 1.866 nan 8.380 nan 0.000 0.552 385 G N -1.326 107.487 108.800 0.022 0.000 2.284 385 G HA2 -0.319 3.644 3.960 0.005 0.000 0.247 385 G HA3 -0.319 3.644 3.960 0.005 0.000 0.247 385 G C -0.256 174.674 174.900 0.050 0.000 1.012 385 G CA 0.797 45.916 45.100 0.032 0.000 0.618 385 G HN 0.581 nan 8.290 nan 0.000 0.521 386 Q N 1.054 120.890 119.800 0.061 0.000 2.282 386 Q HA 0.545 4.888 4.340 0.005 0.000 0.260 386 Q C -2.607 173.463 176.000 0.116 0.000 0.964 386 Q CA -2.312 53.537 55.803 0.076 0.000 0.880 386 Q CB 1.571 30.348 28.738 0.066 0.000 1.286 386 Q HN 0.224 nan 8.270 nan 0.000 0.445 387 P HA 0.022 nan 4.420 nan 0.000 0.268 387 P C -0.272 177.156 177.300 0.214 0.000 1.205 387 P CA 0.094 63.301 63.100 0.179 0.000 0.771 387 P CB 0.733 32.535 31.700 0.171 0.000 0.858 388 E N 2.567 122.940 120.200 0.289 0.000 2.301 388 E HA 0.122 4.475 4.350 0.005 0.000 0.275 388 E C 0.623 177.420 176.600 0.328 0.000 1.030 388 E CA -0.265 56.309 56.400 0.290 0.000 0.852 388 E CB 0.796 30.677 29.700 0.302 0.000 1.060 388 E HN 0.351 nan 8.360 nan 0.000 0.401 389 N N 1.424 120.241 118.700 0.194 0.000 2.387 389 N HA -0.087 4.656 4.740 0.005 0.000 0.176 389 N C 0.468 175.977 175.510 -0.002 0.000 1.022 389 N CA 0.415 53.527 53.050 0.102 0.000 0.883 389 N CB 0.082 38.598 38.487 0.048 0.000 1.019 389 N HN 0.436 nan 8.380 nan 0.000 0.435 390 N N 0.506 119.222 118.700 0.027 0.000 3.331 390 N HA 0.034 4.777 4.740 0.005 0.000 0.303 390 N C -1.255 174.231 175.510 -0.039 0.000 1.326 390 N CA -0.276 52.745 53.050 -0.050 0.000 1.207 390 N CB -0.117 38.337 38.487 -0.055 0.000 1.477 390 N HN 0.168 nan 8.380 nan 0.000 0.541 391 Y N -0.980 119.272 120.300 -0.080 0.000 2.576 391 Y HA 0.677 5.231 4.550 0.006 0.000 0.346 391 Y C -1.130 174.774 175.900 0.007 0.000 1.018 391 Y CA -1.189 56.856 58.100 -0.093 0.000 1.050 391 Y CB 1.112 39.514 38.460 -0.097 0.000 1.280 391 Y HN -0.222 nan 8.280 nan 0.000 0.474 392 K N 1.244 121.743 120.400 0.165 0.000 2.502 392 K HA 0.602 4.925 4.320 0.005 0.000 0.257 392 K C -1.523 175.225 176.600 0.248 0.000 0.938 392 K CA -0.786 55.569 56.287 0.112 0.000 0.819 392 K CB 2.426 34.948 32.500 0.037 0.000 1.333 392 K HN 0.937 nan 8.250 nan 0.000 0.434 393 T N 1.011 115.698 114.554 0.221 0.000 2.861 393 T HA 0.315 4.668 4.350 0.005 0.000 0.287 393 T C -0.058 174.734 174.700 0.154 0.000 1.003 393 T CA -0.671 61.568 62.100 0.232 0.000 0.977 393 T CB 1.540 70.553 68.868 0.241 0.000 0.996 393 T HN 0.679 nan 8.240 nan 0.000 0.448 394 T N 1.598 116.252 114.554 0.166 0.000 2.860 394 T HA 0.450 4.803 4.350 0.005 0.000 0.299 394 T C -2.500 172.254 174.700 0.089 0.000 1.045 394 T CA -1.479 60.693 62.100 0.121 0.000 1.071 394 T CB -0.063 68.892 68.868 0.146 0.000 0.985 394 T HN 0.214 nan 8.240 nan 0.000 0.537 395 P HA 0.317 nan 4.420 nan 0.000 0.272 395 P C -2.615 174.694 177.300 0.014 0.000 1.230 395 P CA -1.545 61.574 63.100 0.032 0.000 0.788 395 P CB -0.910 30.801 31.700 0.020 0.000 0.949 396 P HA 0.097 nan 4.420 nan 0.000 0.271 396 P C -0.830 176.458 177.300 -0.019 0.000 1.216 396 P CA 0.266 63.373 63.100 0.012 0.000 0.776 396 P CB 0.387 32.045 31.700 -0.069 0.000 0.881 397 V N 3.989 123.795 119.914 -0.180 0.000 2.540 397 V HA 0.234 4.357 4.120 0.005 0.000 0.302 397 V C 0.007 176.041 176.094 -0.100 0.000 1.035 397 V CA -0.935 61.228 62.300 -0.228 0.000 0.873 397 V CB 1.783 33.226 31.823 -0.633 0.000 0.992 397 V HN 0.374 nan 8.190 nan 0.000 0.428 398 L N 4.167 125.375 121.223 -0.024 0.000 2.410 398 L HA 0.341 4.685 4.340 0.005 0.000 0.273 398 L C 0.217 177.040 176.870 -0.079 0.000 1.144 398 L CA 0.849 55.510 54.840 -0.298 0.000 0.863 398 L CB 0.283 42.202 42.059 -0.233 0.000 1.140 398 L HN 0.669 nan 8.230 nan 0.000 0.463 399 D N 1.328 121.673 120.400 -0.091 0.000 2.423 399 D HA 0.173 4.816 4.640 0.005 0.000 0.255 399 D C 0.980 177.260 176.300 -0.034 0.000 1.174 399 D CA 0.419 54.457 54.000 0.063 0.000 1.008 399 D CB 1.784 42.631 40.800 0.078 0.000 1.101 399 D HN 0.679 nan 8.370 nan 0.000 0.516 400 S N -0.098 115.594 115.700 -0.014 0.000 2.474 400 S HA -0.175 4.298 4.470 0.005 0.000 0.235 400 S C 0.867 175.439 174.600 -0.046 0.000 0.997 400 S CA 0.828 59.011 58.200 -0.027 0.000 0.949 400 S CB -0.113 63.077 63.200 -0.018 0.000 0.766 400 S HN 0.552 nan 8.310 nan 0.000 0.517 401 D N -0.113 120.253 120.400 -0.057 0.000 2.363 401 D HA 0.309 4.952 4.640 0.005 0.000 0.214 401 D C 1.314 177.558 176.300 -0.093 0.000 1.093 401 D CA 0.387 54.350 54.000 -0.062 0.000 0.837 401 D CB -0.374 40.398 40.800 -0.046 0.000 0.948 401 D HN 0.472 nan 8.370 nan 0.000 0.507 402 G N 0.185 108.906 108.800 -0.132 0.000 2.195 402 G HA2 -0.294 3.669 3.960 0.005 0.000 0.246 402 G HA3 -0.294 3.669 3.960 0.005 0.000 0.246 402 G C 0.508 175.270 174.900 -0.230 0.000 0.984 402 G CA 0.488 45.478 45.100 -0.183 0.000 0.633 402 G HN 0.839 nan 8.290 nan 0.000 0.525 403 S N -0.560 115.027 115.700 -0.188 0.000 2.686 403 S HA 0.843 5.316 4.470 0.005 0.000 0.270 403 S C -0.110 174.224 174.600 -0.444 0.000 1.194 403 S CA -0.524 57.590 58.200 -0.143 0.000 0.990 403 S CB 1.455 64.639 63.200 -0.027 0.000 1.029 403 S HN 0.493 nan 8.310 nan 0.000 0.560 404 F N 0.185 119.925 119.950 -0.350 0.000 2.598 404 F HA 0.765 5.295 4.527 0.005 0.000 0.327 404 F C -0.210 175.202 175.800 -0.647 0.000 1.057 404 F CA -1.018 56.632 58.000 -0.583 0.000 0.957 404 F CB 1.955 40.389 39.000 -0.943 0.000 1.278 404 F HN 0.766 nan 8.300 nan 0.000 0.484 405 F N 1.135 120.962 119.950 -0.204 0.000 2.643 405 F HA 0.902 5.432 4.527 0.006 0.000 0.314 405 F C -2.032 173.880 175.800 0.186 0.000 1.096 405 F CA -1.480 56.533 58.000 0.020 0.000 0.953 405 F CB 1.458 40.453 39.000 -0.008 0.000 1.345 405 F HN 0.381 nan 8.300 nan 0.000 0.468 406 L N -0.279 121.100 121.223 0.260 0.000 2.600 406 L HA 0.719 5.062 4.340 0.005 0.000 0.257 406 L C -2.270 174.685 176.870 0.142 0.000 1.048 406 L CA -1.581 53.349 54.840 0.149 0.000 0.869 406 L CB 1.345 43.516 42.059 0.186 0.000 1.482 406 L HN 0.745 nan 8.230 nan 0.000 0.408 407 Y N -0.624 119.814 120.300 0.230 0.000 2.446 407 Y HA 0.770 5.322 4.550 0.004 0.000 0.345 407 Y C 0.209 176.226 175.900 0.195 0.000 0.984 407 Y CA -0.406 57.822 58.100 0.215 0.000 1.058 407 Y CB 2.475 41.061 38.460 0.210 0.000 1.220 407 Y HN 0.784 nan 8.280 nan 0.000 0.455 408 S N 2.787 118.726 115.700 0.398 0.000 2.472 408 S HA 0.483 4.956 4.470 0.005 0.000 0.303 408 S C -1.094 173.803 174.600 0.495 0.000 1.099 408 S CA -0.826 57.638 58.200 0.441 0.000 1.077 408 S CB 0.596 64.070 63.200 0.457 0.000 1.031 408 S HN 0.624 nan 8.310 nan 0.000 0.487 409 K N 4.190 124.787 120.400 0.329 0.000 2.358 409 K HA 0.539 4.863 4.320 0.005 0.000 0.260 409 K C -1.470 175.063 176.600 -0.112 0.000 0.956 409 K CA -0.779 55.566 56.287 0.096 0.000 0.834 409 K CB 1.014 33.538 32.500 0.041 0.000 1.102 409 K HN 0.519 nan 8.250 nan 0.000 0.431 410 L N 3.512 124.401 121.223 -0.556 0.000 2.307 410 L HA 0.466 4.809 4.340 0.005 0.000 0.284 410 L C -0.986 175.554 176.870 -0.550 0.000 1.023 410 L CA 0.255 54.615 54.840 -0.799 0.000 0.810 410 L CB 1.931 42.934 42.059 -1.760 0.000 1.231 410 L HN 0.588 nan 8.230 nan 0.000 0.423 411 T N 5.133 119.473 114.554 -0.357 0.000 2.795 411 T HA 0.689 5.042 4.350 0.005 0.000 0.282 411 T C -0.675 173.856 174.700 -0.282 0.000 0.980 411 T CA -0.269 61.659 62.100 -0.287 0.000 1.012 411 T CB 1.280 70.045 68.868 -0.173 0.000 0.936 411 T HN 0.662 nan 8.240 nan 0.000 0.457 412 V N 0.043 119.785 119.914 -0.286 0.000 2.971 412 V HA 0.602 4.725 4.120 0.005 0.000 0.309 412 V C -0.933 175.098 176.094 -0.104 0.000 1.130 412 V CA -1.326 60.847 62.300 -0.212 0.000 0.964 412 V CB 2.034 33.634 31.823 -0.373 0.000 1.029 412 V HN 0.623 nan 8.190 nan 0.000 0.427 413 D N 2.498 122.885 120.400 -0.021 0.000 2.488 413 D HA 0.063 4.707 4.640 0.005 0.000 0.238 413 D C 0.962 177.296 176.300 0.057 0.000 1.138 413 D CA 0.574 54.584 54.000 0.016 0.000 0.873 413 D CB 1.489 42.316 40.800 0.045 0.000 1.183 413 D HN 0.889 nan 8.370 nan 0.000 0.458 414 K N 1.494 121.925 120.400 0.052 0.000 2.147 414 K HA -0.196 4.127 4.320 0.005 0.000 0.205 414 K C 1.773 178.475 176.600 0.171 0.000 1.049 414 K CA 1.424 57.777 56.287 0.110 0.000 0.936 414 K CB 0.045 32.587 32.500 0.071 0.000 0.722 414 K HN 0.422 nan 8.250 nan 0.000 0.446 415 S N 1.249 117.020 115.700 0.117 0.000 2.380 415 S HA -0.240 4.233 4.470 0.005 0.000 0.229 415 S C 1.891 176.578 174.600 0.144 0.000 1.043 415 S CA 1.374 59.640 58.200 0.110 0.000 1.038 415 S CB -0.604 62.642 63.200 0.075 0.000 0.872 415 S HN 0.457 nan 8.310 nan 0.000 0.456 416 R N -0.408 120.209 120.500 0.195 0.000 2.090 416 R HA 0.029 4.372 4.340 0.005 0.000 0.228 416 R C 2.271 178.783 176.300 0.353 0.000 1.110 416 R CA 1.071 57.323 56.100 0.253 0.000 0.973 416 R CB -0.655 29.857 30.300 0.353 0.000 0.869 416 R HN 0.676 nan 8.270 nan 0.000 0.440 417 W N 2.846 124.252 121.300 0.177 0.000 2.355 417 W HA -0.194 4.469 4.660 0.005 0.000 0.309 417 W C 1.548 178.137 176.519 0.117 0.000 1.206 417 W CA 1.464 58.914 57.345 0.175 0.000 1.284 417 W CB -0.016 29.484 29.460 0.065 0.000 1.145 417 W HN 0.182 nan 8.180 nan 0.000 0.502 418 Q N 0.126 119.987 119.800 0.101 0.000 2.167 418 Q HA -0.237 4.106 4.340 0.005 0.000 0.202 418 Q C 2.161 178.116 176.000 -0.075 0.000 0.970 418 Q CA 1.366 57.149 55.803 -0.033 0.000 0.855 418 Q CB -0.434 28.346 28.738 0.071 0.000 0.911 418 Q HN 0.462 nan 8.270 nan 0.000 0.438 419 Q N -0.603 119.186 119.800 -0.019 0.000 2.439 419 Q HA -0.066 4.277 4.340 0.005 0.000 0.211 419 Q C 0.806 176.756 176.000 -0.083 0.000 0.978 419 Q CA 0.673 56.457 55.803 -0.031 0.000 0.897 419 Q CB 0.148 28.892 28.738 0.010 0.000 0.956 419 Q HN 0.579 nan 8.270 nan 0.000 0.483 420 G N 1.159 109.864 108.800 -0.158 0.000 2.137 420 G HA2 -0.274 3.690 3.960 0.005 0.000 0.237 420 G HA3 -0.274 3.690 3.960 0.005 0.000 0.237 420 G C -0.469 174.336 174.900 -0.158 0.000 1.002 420 G CA -0.041 44.932 45.100 -0.211 0.000 0.702 420 G HN 0.417 nan 8.290 nan 0.000 0.515 421 N N -0.350 118.285 118.700 -0.110 0.000 2.412 421 N HA 0.300 5.043 4.740 0.005 0.000 0.254 421 N C 0.315 175.655 175.510 -0.283 0.000 1.232 421 N CA -0.073 52.852 53.050 -0.207 0.000 0.880 421 N CB 1.203 39.542 38.487 -0.246 0.000 1.076 421 N HN 0.074 nan 8.380 nan 0.000 0.458 422 V N 3.891 123.607 119.914 -0.330 0.000 2.406 422 V HA 0.266 4.389 4.120 0.005 0.000 0.272 422 V C -0.273 175.606 176.094 -0.358 0.000 1.043 422 V CA -0.070 62.119 62.300 -0.185 0.000 0.915 422 V CB -0.284 31.487 31.823 -0.087 0.000 0.988 422 V HN 0.447 nan 8.190 nan 0.000 0.466 423 F N 2.416 122.499 119.950 0.222 0.000 2.507 423 F HA 0.743 5.272 4.527 0.004 0.000 0.327 423 F C 0.500 176.469 175.800 0.283 0.000 1.068 423 F CA -0.425 57.745 58.000 0.283 0.000 0.965 423 F CB 2.253 41.461 39.000 0.347 0.000 1.192 423 F HN 0.483 nan 8.300 nan 0.000 0.476 424 S N -0.372 115.590 115.700 0.437 0.000 2.540 424 S HA 0.637 5.110 4.470 0.005 0.000 0.275 424 S C -1.217 173.297 174.600 -0.143 0.000 1.123 424 S CA -1.127 57.176 58.200 0.172 0.000 0.907 424 S CB 0.763 64.002 63.200 0.065 0.000 1.081 424 S HN 0.775 nan 8.310 nan 0.000 0.476 425 c N 1.699 119.943 118.600 -0.592 0.000 2.330 425 c HA 0.891 5.464 4.570 0.005 0.000 0.344 425 c C 0.672 174.417 174.090 -0.575 0.000 1.273 425 c CA -0.880 54.817 56.329 -1.054 0.000 1.879 425 c CB -0.294 41.494 42.510 -1.204 0.000 2.376 425 c HN 0.923 nan 8.230 nan 0.000 0.534 426 S N 1.944 117.334 115.700 -0.517 0.000 2.472 426 S HA 0.813 5.286 4.470 0.005 0.000 0.303 426 S C -0.899 173.415 174.600 -0.476 0.000 1.099 426 S CA -0.503 57.403 58.200 -0.491 0.000 1.077 426 S CB 1.216 64.253 63.200 -0.272 0.000 1.031 426 S HN 0.798 nan 8.310 nan 0.000 0.487 427 V N 4.214 123.803 119.914 -0.541 0.000 2.588 427 V HA 0.491 4.615 4.120 0.005 0.000 0.304 427 V C -0.496 175.423 176.094 -0.292 0.000 1.042 427 V CA -0.613 61.467 62.300 -0.368 0.000 0.877 427 V CB 1.778 33.388 31.823 -0.355 0.000 0.996 427 V HN 0.992 nan 8.190 nan 0.000 0.425 428 M N 4.645 124.170 119.600 -0.126 0.000 2.181 428 M HA 0.600 5.083 4.480 0.005 0.000 0.323 428 M C -1.022 175.290 176.300 0.019 0.000 1.004 428 M CA -0.326 54.982 55.300 0.014 0.000 0.941 428 M CB 1.479 34.120 32.600 0.070 0.000 1.579 428 M HN 0.879 nan 8.290 nan 0.000 0.427 429 H N 0.322 119.359 119.070 -0.054 0.000 3.094 429 H HA 0.146 4.705 4.556 0.006 0.000 0.346 429 H C 0.027 175.349 175.328 -0.010 0.000 1.238 429 H CA -0.459 55.544 56.048 -0.075 0.000 1.209 429 H CB 1.488 31.180 29.762 -0.116 0.000 1.911 429 H HN 0.770 nan 8.280 nan 0.000 0.540 430 E N 2.322 122.229 120.200 -0.490 0.000 2.268 430 E HA -0.041 4.312 4.350 0.005 0.000 0.195 430 E C 1.001 177.705 176.600 0.173 0.000 0.995 430 E CA 1.105 57.367 56.400 -0.230 0.000 0.836 430 E CB 0.180 29.719 29.700 -0.268 0.000 0.763 430 E HN 0.408 nan 8.360 nan 0.000 0.491 431 A N 0.981 124.002 122.820 0.335 0.000 2.345 431 A HA 0.285 4.608 4.320 0.005 0.000 0.225 431 A C 0.529 178.283 177.584 0.283 0.000 1.243 431 A CA -0.388 51.858 52.037 0.348 0.000 0.875 431 A CB -0.065 19.183 19.000 0.413 0.000 0.929 431 A HN 0.126 nan 8.150 nan 0.000 0.502 432 L N 0.312 121.700 121.223 0.274 0.000 2.350 432 L HA 0.222 4.565 4.340 0.005 0.000 0.275 432 L C 0.855 177.849 176.870 0.207 0.000 1.099 432 L CA -0.737 54.220 54.840 0.196 0.000 0.808 432 L CB 0.581 42.729 42.059 0.148 0.000 1.149 432 L HN 0.397 nan 8.230 nan 0.000 0.442 433 H N 4.030 123.144 119.070 0.073 0.000 3.094 433 H HA -0.102 4.457 4.556 0.005 0.000 0.320 433 H C 0.408 175.748 175.328 0.019 0.000 1.000 433 H CA 1.004 57.072 56.048 0.032 0.000 1.413 433 H CB 0.282 30.058 29.762 0.023 0.000 1.405 433 H HN 0.746 nan 8.280 nan 0.000 0.586 434 N N 3.210 121.586 118.700 -0.539 0.000 2.708 434 N HA -0.263 4.480 4.740 0.005 0.000 0.251 434 N C -0.468 174.945 175.510 -0.162 0.000 1.123 434 N CA 0.887 53.671 53.050 -0.443 0.000 0.739 434 N CB -1.300 36.944 38.487 -0.404 0.000 1.113 434 N HN 0.891 nan 8.380 nan 0.000 0.561 435 H N -3.725 115.350 119.070 0.007 0.000 2.861 435 H HA -0.252 4.307 4.556 0.005 0.000 0.289 435 H C -0.635 174.775 175.328 0.136 0.000 1.176 435 H CA 1.315 57.401 56.048 0.062 0.000 1.146 435 H CB -1.252 28.533 29.762 0.038 0.000 1.330 435 H HN 0.595 nan 8.280 nan 0.000 0.379 436 Y N -0.531 119.802 120.300 0.055 0.000 2.521 436 Y HA 0.478 5.032 4.550 0.005 0.000 0.332 436 Y C -1.028 174.866 175.900 -0.011 0.000 1.121 436 Y CA -0.225 57.880 58.100 0.008 0.000 1.037 436 Y CB 2.187 40.639 38.460 -0.014 0.000 1.330 436 Y HN 0.109 nan 8.280 nan 0.000 0.452 437 T N 4.455 118.712 114.554 -0.495 0.000 2.868 437 T HA 0.493 4.846 4.350 0.005 0.000 0.306 437 T C -1.918 172.384 174.700 -0.663 0.000 1.224 437 T CA -0.494 61.381 62.100 -0.375 0.000 1.012 437 T CB 1.901 70.657 68.868 -0.186 0.000 1.221 437 T HN 0.728 nan 8.240 nan 0.000 0.499 438 Q N 1.855 121.441 119.800 -0.356 0.000 2.347 438 Q HA 0.554 4.897 4.340 0.005 0.000 0.271 438 Q C -1.366 174.542 176.000 -0.153 0.000 1.064 438 Q CA -1.056 54.588 55.803 -0.264 0.000 0.800 438 Q CB 1.683 30.370 28.738 -0.084 0.000 1.304 438 Q HN 0.261 nan 8.270 nan 0.000 0.438 439 K N 1.354 121.659 120.400 -0.158 0.000 2.397 439 K HA 0.571 4.894 4.320 0.005 0.000 0.253 439 K C -1.090 175.494 176.600 -0.026 0.000 0.932 439 K CA -0.477 55.762 56.287 -0.080 0.000 0.795 439 K CB 2.291 34.736 32.500 -0.092 0.000 1.159 439 K HN 0.548 nan 8.250 nan 0.000 0.424 440 S N 1.307 117.035 115.700 0.047 0.000 2.718 440 S HA 0.700 5.173 4.470 0.005 0.000 0.300 440 S C -1.000 173.712 174.600 0.187 0.000 1.117 440 S CA -0.756 57.515 58.200 0.118 0.000 1.002 440 S CB 1.248 64.503 63.200 0.091 0.000 1.092 440 S HN 0.438 nan 8.310 nan 0.000 0.542 441 L N 2.034 123.429 121.223 0.287 0.000 2.562 441 L HA 0.666 5.009 4.340 0.005 0.000 0.266 441 L C -0.869 176.276 176.870 0.458 0.000 0.949 441 L CA 0.220 55.298 54.840 0.396 0.000 0.879 441 L CB 1.453 43.813 42.059 0.502 0.000 1.278 441 L HN 0.859 nan 8.230 nan 0.000 0.404 442 S N 3.451 119.337 115.700 0.311 0.000 2.656 442 S HA 0.702 5.175 4.470 0.005 0.000 0.273 442 S C -1.189 173.231 174.600 -0.299 0.000 1.168 442 S CA -0.943 57.270 58.200 0.021 0.000 0.817 442 S CB 1.185 64.363 63.200 -0.038 0.000 1.146 442 S HN 0.872 nan 8.310 nan 0.000 0.475 443 L N 2.349 123.072 121.223 -0.833 0.000 2.410 443 L HA 0.554 4.898 4.340 0.005 0.000 0.273 443 L C 0.741 177.470 176.870 -0.234 0.000 1.152 443 L CA 0.592 55.041 54.840 -0.653 0.000 0.855 443 L CB 0.875 42.380 42.059 -0.924 0.000 1.129 443 L HN 0.950 nan 8.230 nan 0.000 0.463 444 S N 0.000 115.651 115.700 -0.082 0.000 2.498 444 S HA 0.000 4.473 4.470 0.005 0.000 0.327 444 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 444 S CB 0.000 63.208 63.200 0.014 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517