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 3d6g_1_B DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLMISR TPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR DELTKNQVSL TcLVKGFYPS DIAVEWESNG DATA SEQUENCE QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSc SVMHEALHNH DATA SEQUENCE YTQKSLSLS 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 236 G C 0.000 174.900 174.900 -0.001 0.000 0.946 236 G CA 0.000 45.101 45.100 0.001 0.000 0.502 237 G N -0.306 108.493 108.800 -0.003 0.000 2.827 237 G HA2 0.695 4.655 3.960 -0.000 0.000 0.296 237 G HA3 0.695 4.655 3.960 -0.000 0.000 0.296 237 G C -2.774 172.125 174.900 -0.001 0.000 1.362 237 G CA -0.823 44.274 45.100 -0.005 0.000 0.809 237 G HN 0.072 nan 8.290 nan 0.000 0.522 238 P HA 0.360 nan 4.420 nan 0.000 0.286 238 P C -0.398 176.879 177.300 -0.038 0.000 1.278 238 P CA -0.065 63.033 63.100 -0.003 0.000 0.785 238 P CB 0.377 32.070 31.700 -0.013 0.000 1.269 239 S N -1.589 114.070 115.700 -0.069 0.000 2.546 239 S HA 0.475 4.945 4.470 -0.000 0.000 0.274 239 S C -1.068 173.276 174.600 -0.426 0.000 1.121 239 S CA -0.640 57.414 58.200 -0.243 0.000 0.887 239 S CB 1.497 64.585 63.200 -0.186 0.000 1.094 239 S HN 0.106 nan 8.310 nan 0.000 0.474 240 V N 2.999 122.536 119.914 -0.629 0.000 2.459 240 V HA 0.649 4.769 4.120 -0.000 0.000 0.295 240 V C -1.393 174.172 176.094 -0.881 0.000 1.029 240 V CA -0.456 61.534 62.300 -0.517 0.000 0.874 240 V CB 0.859 32.525 31.823 -0.261 0.000 0.985 240 V HN 0.788 nan 8.190 nan 0.000 0.438 241 F N 4.271 124.227 119.950 0.010 0.000 2.547 241 F HA 0.606 5.133 4.527 -0.000 0.000 0.316 241 F C -0.292 175.322 175.800 -0.309 0.000 1.121 241 F CA -0.667 57.233 58.000 -0.166 0.000 0.911 241 F CB 1.715 40.655 39.000 -0.100 0.000 1.179 241 F HN 0.195 nan 8.300 nan 0.000 0.443 242 L N 4.081 125.088 121.223 -0.360 0.000 2.333 242 L HA 0.619 4.959 4.340 -0.000 0.000 0.280 242 L C -1.612 174.951 176.870 -0.512 0.000 1.004 242 L CA -0.552 54.141 54.840 -0.246 0.000 0.820 242 L CB 1.429 43.453 42.059 -0.058 0.000 1.247 242 L HN 0.531 nan 8.230 nan 0.000 0.416 243 F N 4.779 124.810 119.950 0.135 0.000 2.532 243 F HA 0.613 5.140 4.527 -0.000 0.000 0.321 243 F C -2.019 173.771 175.800 -0.016 0.000 1.089 243 F CA -2.061 55.975 58.000 0.061 0.000 0.926 243 F CB 1.592 40.608 39.000 0.027 0.000 1.168 243 F HN 0.328 nan 8.300 nan 0.000 0.459 244 P HA 0.336 nan 4.420 nan 0.000 0.279 244 P C -2.768 174.309 177.300 -0.372 0.000 1.276 244 P CA -1.801 61.160 63.100 -0.231 0.000 0.801 244 P CB 0.282 31.921 31.700 -0.101 0.000 1.127 245 P HA 0.148 nan 4.420 nan 0.000 0.272 245 P C -0.226 176.828 177.300 -0.410 0.000 1.240 245 P CA -0.112 62.640 63.100 -0.579 0.000 0.791 245 P CB 0.112 31.330 31.700 -0.803 0.000 0.978 246 K N 2.540 122.767 120.400 -0.288 0.000 2.448 246 K HA 0.047 4.367 4.320 -0.000 0.000 0.278 246 K C -1.695 174.777 176.600 -0.212 0.000 1.009 246 K CA -1.268 54.899 56.287 -0.201 0.000 0.995 246 K CB -0.657 31.754 32.500 -0.148 0.000 0.917 246 K HN 0.268 nan 8.250 nan 0.000 0.481 247 P HA -0.216 nan 4.420 nan 0.000 0.216 247 P C 1.218 178.438 177.300 -0.133 0.000 1.154 247 P CA 1.517 64.531 63.100 -0.143 0.000 0.865 247 P CB 0.252 31.886 31.700 -0.110 0.000 0.789 248 K N -0.560 119.780 120.400 -0.100 0.000 2.097 248 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 248 K C 1.481 178.045 176.600 -0.061 0.000 1.049 248 K CA 1.576 57.825 56.287 -0.063 0.000 0.933 248 K CB -0.402 32.077 32.500 -0.035 0.000 0.717 248 K HN 0.003 nan 8.250 nan 0.000 0.442 249 D N -0.263 120.073 120.400 -0.107 0.000 2.218 249 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 249 D C 1.719 177.944 176.300 -0.126 0.000 0.976 249 D CA 1.664 55.592 54.000 -0.121 0.000 0.853 249 D CB -0.121 40.562 40.800 -0.194 0.000 0.939 249 D HN 0.444 nan 8.370 nan 0.000 0.481 250 T N -2.190 112.273 114.554 -0.150 0.000 3.081 250 T HA 0.116 4.465 4.350 -0.000 0.000 0.255 250 T C 1.991 176.740 174.700 0.080 0.000 1.113 250 T CA 0.110 62.154 62.100 -0.093 0.000 1.082 250 T CB -0.104 68.689 68.868 -0.126 0.000 0.939 250 T HN 0.097 nan 8.240 nan 0.000 0.506 251 L N -0.478 120.751 121.223 0.010 0.000 2.416 251 L HA 0.448 4.788 4.340 -0.000 0.000 0.216 251 L C 0.855 177.841 176.870 0.193 0.000 1.098 251 L CA 0.301 55.123 54.840 -0.029 0.000 0.840 251 L CB -0.137 41.833 42.059 -0.149 0.000 0.981 251 L HN 0.233 nan 8.230 nan 0.000 0.462 252 M N -0.388 119.301 119.600 0.149 0.000 2.181 252 M HA 0.194 4.674 4.480 -0.000 0.000 0.323 252 M C 0.447 176.795 176.300 0.080 0.000 1.004 252 M CA -0.363 54.992 55.300 0.093 0.000 0.941 252 M CB 2.779 35.410 32.600 0.052 0.000 1.579 252 M HN -0.128 nan 8.290 nan 0.000 0.427 253 I N 1.947 122.451 120.570 -0.110 0.000 2.614 253 I HA -0.205 3.965 4.170 -0.000 0.000 0.258 253 I C 2.207 178.249 176.117 -0.125 0.000 1.189 253 I CA 1.668 62.735 61.300 -0.389 0.000 1.462 253 I CB 0.175 37.973 38.000 -0.336 0.000 1.092 253 I HN 0.820 nan 8.210 nan 0.000 0.442 254 S N -0.587 115.099 115.700 -0.023 0.000 2.489 254 S HA 0.089 4.559 4.470 -0.000 0.000 0.228 254 S C 1.213 175.841 174.600 0.046 0.000 0.995 254 S CA -0.072 58.130 58.200 0.003 0.000 0.934 254 S CB -0.245 62.945 63.200 -0.015 0.000 0.771 254 S HN 0.293 nan 8.310 nan 0.000 0.522 255 R N 1.132 121.693 120.500 0.102 0.000 2.532 255 R HA 0.492 4.831 4.340 -0.000 0.000 0.272 255 R C -0.774 175.567 176.300 0.069 0.000 1.032 255 R CA -0.241 55.899 56.100 0.066 0.000 1.089 255 R CB 0.850 31.173 30.300 0.038 0.000 1.098 255 R HN 0.101 nan 8.270 nan 0.000 0.526 256 T N 3.718 118.247 114.554 -0.042 0.000 2.874 256 T HA 0.251 4.601 4.350 -0.000 0.000 0.321 256 T C -2.331 172.237 174.700 -0.220 0.000 1.075 256 T CA -1.588 60.442 62.100 -0.117 0.000 0.966 256 T CB 1.141 69.956 68.868 -0.090 0.000 1.001 256 T HN 0.362 nan 8.240 nan 0.000 0.476 257 P HA 0.335 nan 4.420 nan 0.000 0.276 257 P C -0.581 176.495 177.300 -0.373 0.000 1.235 257 P CA -0.304 62.552 63.100 -0.406 0.000 0.772 257 P CB 1.045 32.421 31.700 -0.540 0.000 0.871 258 E N 1.085 121.066 120.200 -0.365 0.000 2.272 258 E HA 0.396 4.746 4.350 -0.000 0.000 0.269 258 E C -0.879 175.509 176.600 -0.353 0.000 0.877 258 E CA -1.132 55.069 56.400 -0.333 0.000 0.755 258 E CB 2.290 31.842 29.700 -0.247 0.000 1.192 258 E HN 0.112 nan 8.360 nan 0.000 0.422 259 V N 2.436 122.135 119.914 -0.359 0.000 2.465 259 V HA 0.332 4.452 4.120 -0.000 0.000 0.279 259 V C -0.196 175.876 176.094 -0.037 0.000 1.045 259 V CA -0.186 61.993 62.300 -0.202 0.000 0.938 259 V CB 1.598 33.328 31.823 -0.156 0.000 0.986 259 V HN 0.709 nan 8.190 nan 0.000 0.467 260 T N 3.592 118.246 114.554 0.167 0.000 2.812 260 T HA 0.288 4.638 4.350 -0.000 0.000 0.282 260 T C -0.655 174.308 174.700 0.438 0.000 0.990 260 T CA -0.304 61.946 62.100 0.251 0.000 0.960 260 T CB 1.214 70.177 68.868 0.159 0.000 0.948 260 T HN 0.723 nan 8.240 nan 0.000 0.438 261 c N 4.767 123.617 118.600 0.417 0.000 2.251 261 c HA 0.713 5.283 4.570 -0.000 0.000 0.323 261 c C -0.200 174.088 174.090 0.331 0.000 1.241 261 c CA -0.269 56.257 56.329 0.329 0.000 1.601 261 c CB -1.259 41.375 42.510 0.207 0.000 2.251 261 c HN 0.748 nan 8.230 nan 0.000 0.488 262 V N 7.240 127.392 119.914 0.396 0.000 2.384 262 V HA 0.459 4.579 4.120 -0.000 0.000 0.287 262 V C -0.233 176.070 176.094 0.350 0.000 1.020 262 V CA -0.395 62.151 62.300 0.411 0.000 0.850 262 V CB 1.682 33.821 31.823 0.528 0.000 0.987 262 V HN 0.659 nan 8.190 nan 0.000 0.436 263 V N 6.050 126.147 119.914 0.305 0.000 2.334 263 V HA 0.458 4.578 4.120 -0.000 0.000 0.281 263 V C 0.210 176.422 176.094 0.197 0.000 1.016 263 V CA -0.428 61.986 62.300 0.190 0.000 0.832 263 V CB 1.382 33.279 31.823 0.124 0.000 0.999 263 V HN 0.586 nan 8.190 nan 0.000 0.439 264 V N 3.079 123.113 119.914 0.201 0.000 3.463 264 V HA 0.391 4.511 4.120 -0.000 0.000 0.302 264 V C 0.840 177.017 176.094 0.137 0.000 1.097 264 V CA -0.165 62.256 62.300 0.202 0.000 1.003 264 V CB 1.373 33.366 31.823 0.284 0.000 1.229 264 V HN 1.009 nan 8.190 nan 0.000 0.444 265 D N -0.043 120.430 120.400 0.123 0.000 2.792 265 D HA -0.145 4.494 4.640 -0.000 0.000 0.231 265 D C -0.138 176.219 176.300 0.095 0.000 1.160 265 D CA 0.706 54.760 54.000 0.089 0.000 0.697 265 D CB -1.013 39.831 40.800 0.074 0.000 1.070 265 D HN 0.206 nan 8.370 nan 0.000 0.426 266 V N 0.918 120.916 119.914 0.140 0.000 2.415 266 V HA 0.202 4.322 4.120 -0.000 0.000 0.267 266 V C 1.162 177.418 176.094 0.270 0.000 1.042 266 V CA -0.099 62.307 62.300 0.177 0.000 1.000 266 V CB 1.197 33.135 31.823 0.193 0.000 1.015 266 V HN 0.316 nan 8.190 nan 0.000 0.478 267 S N 3.372 119.195 115.700 0.206 0.000 2.669 267 S HA 0.316 4.786 4.470 -0.000 0.000 0.270 267 S C 1.003 175.838 174.600 0.392 0.000 1.225 267 S CA -0.514 57.824 58.200 0.229 0.000 0.991 267 S CB 0.586 63.844 63.200 0.096 0.000 0.987 267 S HN 0.722 nan 8.310 nan 0.000 0.552 268 H N 0.330 119.526 119.070 0.210 0.000 2.389 268 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 268 H C 1.757 177.142 175.328 0.095 0.000 1.081 268 H CA 1.582 57.760 56.048 0.216 0.000 1.345 268 H CB 0.073 29.939 29.762 0.173 0.000 1.393 268 H HN 0.680 nan 8.280 nan 0.000 0.520 269 E N 0.443 120.759 120.200 0.195 0.000 2.110 269 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 269 E C 0.019 176.658 176.600 0.065 0.000 0.988 269 E CA 0.903 57.364 56.400 0.103 0.000 0.804 269 E CB 0.266 30.006 29.700 0.067 0.000 0.745 269 E HN 0.305 nan 8.360 nan 0.000 0.458 270 D N -0.698 119.742 120.400 0.066 0.000 2.441 270 D HA 0.111 4.750 4.640 -0.000 0.000 0.287 270 D C -2.005 174.312 176.300 0.029 0.000 1.198 270 D CA -1.281 52.737 54.000 0.031 0.000 0.894 270 D CB 1.272 42.084 40.800 0.019 0.000 1.070 270 D HN 0.036 nan 8.370 nan 0.000 0.499 271 P HA 0.042 nan 4.420 nan 0.000 0.245 271 P C 0.331 177.580 177.300 -0.085 0.000 1.199 271 P CA 0.216 63.286 63.100 -0.050 0.000 0.807 271 P CB 1.027 32.650 31.700 -0.129 0.000 1.002 272 E N 1.310 121.470 120.200 -0.067 0.000 2.130 272 E HA 0.318 4.667 4.350 -0.000 0.000 0.284 272 E C -0.673 175.872 176.600 -0.092 0.000 1.018 272 E CA -0.755 55.600 56.400 -0.074 0.000 0.817 272 E CB 0.922 30.586 29.700 -0.059 0.000 1.078 272 E HN -0.123 nan 8.360 nan 0.000 0.396 273 V N 2.908 122.749 119.914 -0.122 0.000 2.547 273 V HA 0.580 4.700 4.120 -0.000 0.000 0.299 273 V C -0.630 175.285 176.094 -0.298 0.000 1.040 273 V CA -0.651 61.507 62.300 -0.237 0.000 0.913 273 V CB 1.702 33.341 31.823 -0.307 0.000 0.992 273 V HN 0.707 nan 8.190 nan 0.000 0.449 274 K N 3.508 123.683 120.400 -0.374 0.000 2.313 274 K HA 0.739 5.059 4.320 -0.000 0.000 0.235 274 K C -1.803 174.454 176.600 -0.571 0.000 1.035 274 K CA -0.799 55.313 56.287 -0.291 0.000 0.868 274 K CB 1.955 34.390 32.500 -0.109 0.000 1.232 274 K HN 0.694 nan 8.250 nan 0.000 0.459 275 F N 0.075 120.026 119.950 0.001 0.000 2.608 275 F HA 0.356 4.883 4.527 -0.000 0.000 0.309 275 F C -0.807 174.967 175.800 -0.043 0.000 1.103 275 F CA -0.817 57.152 58.000 -0.051 0.000 0.954 275 F CB 2.208 41.217 39.000 0.015 0.000 1.267 275 F HN 0.495 nan 8.300 nan 0.000 0.444 276 N N 1.047 119.771 118.700 0.040 0.000 2.238 276 N HA 0.584 5.323 4.740 -0.000 0.000 0.302 276 N C -1.902 173.473 175.510 -0.225 0.000 1.072 276 N CA -0.645 52.389 53.050 -0.027 0.000 0.792 276 N CB 1.732 40.246 38.487 0.044 0.000 1.425 276 N HN 0.462 nan 8.380 nan 0.000 0.478 277 W N 1.398 122.531 121.300 -0.279 0.000 2.689 277 W HA 0.560 5.220 4.660 -0.000 0.000 0.340 277 W C -0.970 175.210 176.519 -0.566 0.000 1.060 277 W CA -0.350 56.867 57.345 -0.214 0.000 1.218 277 W CB 0.988 30.393 29.460 -0.092 0.000 1.410 277 W HN 0.374 nan 8.180 nan 0.000 0.528 278 Y N 0.620 121.083 120.300 0.271 0.000 2.504 278 Y HA 0.586 5.136 4.550 -0.000 0.000 0.344 278 Y C -0.621 175.326 175.900 0.078 0.000 1.023 278 Y CA -1.510 56.659 58.100 0.116 0.000 1.020 278 Y CB 1.733 40.217 38.460 0.041 0.000 1.282 278 Y HN -0.050 nan 8.280 nan 0.000 0.454 279 V N 2.619 122.594 119.914 0.102 0.000 2.325 279 V HA 0.272 4.392 4.120 -0.000 0.000 0.280 279 V C -0.844 175.190 176.094 -0.101 0.000 1.016 279 V CA -0.970 61.233 62.300 -0.161 0.000 0.818 279 V CB 0.919 32.611 31.823 -0.219 0.000 1.019 279 V HN 0.927 nan 8.190 nan 0.000 0.434 280 D N 4.492 124.827 120.400 -0.109 0.000 2.699 280 D HA -0.171 4.469 4.640 -0.000 0.000 0.239 280 D C 1.352 177.643 176.300 -0.014 0.000 1.136 280 D CA 1.963 55.925 54.000 -0.064 0.000 0.668 280 D CB -1.105 39.649 40.800 -0.076 0.000 1.060 280 D HN 1.285 nan 8.370 nan 0.000 0.429 281 G N -2.623 106.186 108.800 0.014 0.000 2.347 281 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.247 281 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.247 281 G C 0.689 175.663 174.900 0.123 0.000 1.037 281 G CA 0.336 45.443 45.100 0.013 0.000 0.622 281 G HN 0.726 nan 8.290 nan 0.000 0.521 282 V N 0.877 120.876 119.914 0.141 0.000 3.566 282 V HA 0.430 4.550 4.120 -0.000 0.000 0.301 282 V C 0.856 177.135 176.094 0.308 0.000 1.105 282 V CA 0.858 63.260 62.300 0.170 0.000 1.142 282 V CB 1.377 33.240 31.823 0.066 0.000 1.107 282 V HN 0.555 nan 8.190 nan 0.000 0.481 283 E N -0.133 120.114 120.200 0.079 0.000 2.221 283 E HA 0.716 5.066 4.350 -0.000 0.000 0.268 283 E C -1.317 175.046 176.600 -0.395 0.000 0.933 283 E CA -0.604 55.623 56.400 -0.288 0.000 0.809 283 E CB 2.026 31.549 29.700 -0.296 0.000 1.190 283 E HN 0.606 nan 8.360 nan 0.000 0.406 284 V N 0.042 119.619 119.914 -0.563 0.000 3.188 284 V HA 0.460 4.580 4.120 -0.000 0.000 0.305 284 V C -0.425 175.300 176.094 -0.616 0.000 1.232 284 V CA -0.667 61.280 62.300 -0.588 0.000 1.043 284 V CB 1.949 33.648 31.823 -0.206 0.000 1.068 284 V HN 0.886 nan 8.190 nan 0.000 0.439 285 H N 0.989 120.048 119.070 -0.018 0.000 3.233 285 H HA 0.176 4.732 4.556 -0.000 0.000 0.263 285 H C 0.586 175.895 175.328 -0.031 0.000 1.168 285 H CA 0.738 56.780 56.048 -0.011 0.000 1.159 285 H CB 0.407 30.166 29.762 -0.005 0.000 1.593 285 H HN 0.895 nan 8.280 nan 0.000 0.580 286 N N 1.097 119.793 118.700 -0.007 0.000 2.314 286 N HA 0.136 4.876 4.740 -0.000 0.000 0.200 286 N C 0.639 176.063 175.510 -0.143 0.000 1.135 286 N CA 0.008 53.028 53.050 -0.051 0.000 0.835 286 N CB 0.248 38.704 38.487 -0.053 0.000 0.989 286 N HN 0.096 nan 8.380 nan 0.000 0.478 287 A N 0.504 123.199 122.820 -0.208 0.000 2.425 287 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 287 A C -0.111 177.385 177.584 -0.148 0.000 1.077 287 A CA -0.144 51.695 52.037 -0.329 0.000 0.781 287 A CB 0.275 18.923 19.000 -0.586 0.000 1.020 287 A HN 0.256 nan 8.150 nan 0.000 0.494 288 K N 0.902 121.203 120.400 -0.166 0.000 2.502 288 K HA 0.419 4.738 4.320 -0.000 0.000 0.254 288 K C -0.982 175.564 176.600 -0.090 0.000 0.947 288 K CA -0.030 56.201 56.287 -0.094 0.000 0.834 288 K CB 1.852 34.295 32.500 -0.095 0.000 1.112 288 K HN 0.589 nan 8.250 nan 0.000 0.427 289 T N 3.974 118.505 114.554 -0.038 0.000 2.739 289 T HA 0.124 4.474 4.350 -0.000 0.000 0.298 289 T C -0.412 174.285 174.700 -0.005 0.000 0.929 289 T CA -0.557 61.524 62.100 -0.031 0.000 1.014 289 T CB -0.081 68.836 68.868 0.081 0.000 0.914 289 T HN 0.391 nan 8.240 nan 0.000 0.509 290 K N 3.717 124.105 120.400 -0.021 0.000 2.276 290 K HA 0.445 4.765 4.320 -0.000 0.000 0.285 290 K C -2.776 173.839 176.600 0.026 0.000 1.062 290 K CA -1.806 54.479 56.287 -0.004 0.000 0.918 290 K CB 0.271 32.761 32.500 -0.018 0.000 1.055 290 K HN 0.168 nan 8.250 nan 0.000 0.477 291 P HA -0.038 nan 4.420 nan 0.000 0.269 291 P C -1.009 176.314 177.300 0.039 0.000 1.217 291 P CA -0.233 62.886 63.100 0.031 0.000 0.783 291 P CB 0.412 32.120 31.700 0.013 0.000 0.898 292 R N 0.790 121.314 120.500 0.039 0.000 2.573 292 R HA 0.548 4.887 4.340 -0.000 0.000 0.272 292 R C 0.124 176.484 176.300 0.101 0.000 1.009 292 R CA -0.738 55.407 56.100 0.074 0.000 1.059 292 R CB 0.402 30.746 30.300 0.074 0.000 1.112 292 R HN 0.426 nan 8.270 nan 0.000 0.517 293 E N 0.801 121.087 120.200 0.143 0.000 2.187 293 E HA 0.163 4.513 4.350 -0.000 0.000 0.268 293 E C -1.092 175.606 176.600 0.163 0.000 0.896 293 E CA -0.914 55.557 56.400 0.119 0.000 0.766 293 E CB 1.803 31.526 29.700 0.038 0.000 1.142 293 E HN 0.774 nan 8.360 nan 0.000 0.408 294 E N 3.509 123.763 120.200 0.090 0.000 2.257 294 E HA 0.005 4.355 4.350 -0.000 0.000 0.278 294 E C -0.434 175.987 176.600 -0.298 0.000 1.049 294 E CA -0.426 55.866 56.400 -0.180 0.000 0.876 294 E CB 0.689 30.298 29.700 -0.152 0.000 1.035 294 E HN 0.299 nan 8.360 nan 0.000 0.419 295 Q N 3.029 122.644 119.800 -0.308 0.000 2.382 295 Q HA 0.043 4.383 4.340 -0.000 0.000 0.229 295 Q C 0.063 175.879 176.000 -0.305 0.000 1.006 295 Q CA 0.086 55.708 55.803 -0.301 0.000 0.916 295 Q CB 0.296 28.963 28.738 -0.118 0.000 1.235 295 Q HN 0.726 nan 8.270 nan 0.000 0.512 296 Y N 0.367 120.645 120.300 -0.038 0.000 2.578 296 Y HA -0.074 4.476 4.550 -0.000 0.000 0.297 296 Y C 1.168 177.044 175.900 -0.040 0.000 1.176 296 Y CA 0.367 58.447 58.100 -0.033 0.000 1.315 296 Y CB -0.234 38.214 38.460 -0.020 0.000 1.031 296 Y HN 0.560 nan 8.280 nan 0.000 0.524 297 N N -1.816 116.916 118.700 0.054 0.000 2.251 297 N HA 0.046 4.786 4.740 -0.000 0.000 0.217 297 N C 0.103 175.573 175.510 -0.067 0.000 1.124 297 N CA 0.358 53.411 53.050 0.005 0.000 0.843 297 N CB 0.005 38.501 38.487 0.015 0.000 1.024 297 N HN -0.031 nan 8.380 nan 0.000 0.501 298 S N -1.943 113.690 115.700 -0.112 0.000 3.482 298 S HA -0.177 4.293 4.470 -0.000 0.000 0.294 298 S C 0.202 174.632 174.600 -0.283 0.000 1.244 298 S CA 1.078 59.164 58.200 -0.190 0.000 0.911 298 S CB -2.667 60.413 63.200 -0.200 0.000 1.070 298 S HN 0.900 nan 8.310 nan 0.000 0.614 299 T N -1.523 112.880 114.554 -0.251 0.000 2.940 299 T HA 0.782 5.132 4.350 -0.000 0.000 0.288 299 T C -0.550 173.951 174.700 -0.332 0.000 1.045 299 T CA -0.784 61.187 62.100 -0.215 0.000 1.018 299 T CB 1.316 70.156 68.868 -0.047 0.000 1.151 299 T HN 0.150 nan 8.240 nan 0.000 0.529 300 Y N -0.381 119.970 120.300 0.084 0.000 2.420 300 Y HA 0.637 5.187 4.550 -0.000 0.000 0.334 300 Y C 0.766 176.706 175.900 0.067 0.000 1.094 300 Y CA -1.166 56.971 58.100 0.062 0.000 1.126 300 Y CB 1.724 40.219 38.460 0.058 0.000 1.217 300 Y HN 0.568 nan 8.280 nan 0.000 0.462 301 R N 2.037 122.676 120.500 0.232 0.000 2.343 301 R HA 0.705 5.045 4.340 -0.000 0.000 0.320 301 R C -2.084 174.333 176.300 0.195 0.000 0.956 301 R CA -0.540 55.672 56.100 0.187 0.000 0.836 301 R CB 0.909 31.290 30.300 0.136 0.000 1.151 301 R HN 0.581 nan 8.270 nan 0.000 0.450 302 V N 4.898 124.943 119.914 0.218 0.000 2.540 302 V HA 0.468 4.588 4.120 -0.000 0.000 0.302 302 V C -0.594 175.712 176.094 0.352 0.000 1.035 302 V CA -0.840 61.614 62.300 0.256 0.000 0.873 302 V CB 1.924 33.899 31.823 0.252 0.000 0.992 302 V HN 0.460 nan 8.190 nan 0.000 0.428 303 V N 2.907 122.966 119.914 0.242 0.000 2.483 303 V HA 0.523 4.643 4.120 -0.000 0.000 0.297 303 V C 0.043 176.028 176.094 -0.181 0.000 1.027 303 V CA -0.320 62.036 62.300 0.094 0.000 0.855 303 V CB 1.809 33.676 31.823 0.073 0.000 0.995 303 V HN 0.873 nan 8.190 nan 0.000 0.424 304 S N 3.676 119.026 115.700 -0.584 0.000 2.578 304 S HA 0.796 5.266 4.470 -0.000 0.000 0.283 304 S C -0.709 173.824 174.600 -0.111 0.000 1.195 304 S CA -0.405 57.462 58.200 -0.555 0.000 1.050 304 S CB 1.467 64.042 63.200 -1.043 0.000 1.012 304 S HN 0.542 nan 8.310 nan 0.000 0.511 305 V N 5.316 125.128 119.914 -0.170 0.000 2.482 305 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 305 V C -0.894 174.929 176.094 -0.452 0.000 1.026 305 V CA -0.756 61.408 62.300 -0.228 0.000 0.856 305 V CB 1.339 33.063 31.823 -0.165 0.000 1.001 305 V HN 0.790 nan 8.190 nan 0.000 0.424 306 L N 4.724 125.508 121.223 -0.731 0.000 2.287 306 L HA 0.635 4.975 4.340 -0.000 0.000 0.287 306 L C 0.519 177.095 176.870 -0.490 0.000 1.022 306 L CA 0.641 54.985 54.840 -0.826 0.000 0.814 306 L CB 1.684 42.871 42.059 -1.454 0.000 1.217 306 L HN 0.689 nan 8.230 nan 0.000 0.420 307 T N 4.712 119.062 114.554 -0.341 0.000 2.916 307 T HA 0.447 4.797 4.350 -0.000 0.000 0.303 307 T C -0.187 174.384 174.700 -0.214 0.000 1.025 307 T CA 0.130 62.080 62.100 -0.251 0.000 1.142 307 T CB 0.593 69.358 68.868 -0.172 0.000 0.947 307 T HN 0.586 nan 8.240 nan 0.000 0.544 308 V N 2.234 122.015 119.914 -0.222 0.000 2.864 308 V HA 0.667 4.787 4.120 -0.000 0.000 0.314 308 V C -0.404 175.646 176.094 -0.073 0.000 1.073 308 V CA -1.360 60.870 62.300 -0.117 0.000 0.956 308 V CB 1.406 33.088 31.823 -0.235 0.000 1.023 308 V HN 0.741 nan 8.190 nan 0.000 0.435 309 L N 2.946 124.214 121.223 0.075 0.000 2.367 309 L HA 0.362 4.702 4.340 -0.000 0.000 0.275 309 L C 1.525 178.491 176.870 0.159 0.000 1.129 309 L CA -0.187 54.733 54.840 0.133 0.000 0.839 309 L CB 0.306 42.460 42.059 0.158 0.000 1.133 309 L HN 0.842 nan 8.230 nan 0.000 0.453 310 H N 0.908 120.026 119.070 0.080 0.000 2.265 310 H HA -0.238 4.318 4.556 -0.000 0.000 0.293 310 H C 1.868 177.288 175.328 0.153 0.000 1.089 310 H CA 1.951 58.057 56.048 0.096 0.000 1.244 310 H CB 0.009 29.810 29.762 0.065 0.000 1.355 310 H HN 0.569 nan 8.280 nan 0.000 0.485 311 Q N 0.532 120.496 119.800 0.273 0.000 2.124 311 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 311 Q C 1.437 177.543 176.000 0.175 0.000 0.977 311 Q CA 1.564 57.481 55.803 0.191 0.000 0.850 311 Q CB -0.229 28.590 28.738 0.136 0.000 0.901 311 Q HN 0.457 nan 8.270 nan 0.000 0.429 312 D N -0.966 119.557 120.400 0.206 0.000 2.123 312 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 312 D C 1.365 177.839 176.300 0.289 0.000 0.992 312 D CA 1.032 55.168 54.000 0.227 0.000 0.833 312 D CB -0.573 40.403 40.800 0.293 0.000 0.954 312 D HN 0.454 nan 8.370 nan 0.000 0.455 313 W N 1.326 122.726 121.300 0.167 0.000 2.379 313 W HA -0.110 4.550 4.660 -0.000 0.000 0.307 313 W C 1.740 178.305 176.519 0.077 0.000 1.200 313 W CA 0.709 58.122 57.345 0.115 0.000 1.297 313 W CB -0.347 29.081 29.460 -0.054 0.000 1.140 313 W HN -0.018 nan 8.180 nan 0.000 0.507 314 L N 1.166 122.463 121.223 0.123 0.000 2.201 314 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 314 L C 1.739 178.581 176.870 -0.047 0.000 1.105 314 L CA 1.068 55.916 54.840 0.013 0.000 0.775 314 L CB -0.970 41.152 42.059 0.104 0.000 0.913 314 L HN -0.076 nan 8.230 nan 0.000 0.440 315 N N 0.249 118.944 118.700 -0.009 0.000 2.461 315 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 315 N C 1.314 176.786 175.510 -0.063 0.000 1.134 315 N CA 0.965 54.007 53.050 -0.012 0.000 0.878 315 N CB 0.519 39.021 38.487 0.025 0.000 0.972 315 N HN 0.383 nan 8.380 nan 0.000 0.456 316 G N 0.541 109.248 108.800 -0.154 0.000 2.132 316 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 316 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 316 G C 0.028 174.848 174.900 -0.134 0.000 0.989 316 G CA -0.200 44.781 45.100 -0.199 0.000 0.676 316 G HN 0.301 nan 8.290 nan 0.000 0.522 317 K N 0.397 120.756 120.400 -0.068 0.000 2.380 317 K HA 0.275 4.595 4.320 -0.000 0.000 0.267 317 K C 0.485 177.011 176.600 -0.124 0.000 0.990 317 K CA 0.200 56.424 56.287 -0.105 0.000 0.946 317 K CB 0.667 33.077 32.500 -0.151 0.000 0.937 317 K HN 0.437 nan 8.250 nan 0.000 0.491 318 E N 2.279 122.369 120.200 -0.185 0.000 2.175 318 E HA 0.138 4.488 4.350 -0.000 0.000 0.278 318 E C -1.424 175.083 176.600 -0.154 0.000 0.969 318 E CA -0.625 55.736 56.400 -0.065 0.000 0.796 318 E CB 0.664 30.345 29.700 -0.032 0.000 1.104 318 E HN 0.341 nan 8.360 nan 0.000 0.395 319 Y N 3.351 123.763 120.300 0.187 0.000 2.345 319 Y HA 0.277 4.827 4.550 -0.000 0.000 0.331 319 Y C -0.257 175.811 175.900 0.279 0.000 0.959 319 Y CA -0.839 57.436 58.100 0.293 0.000 1.204 319 Y CB 1.376 40.067 38.460 0.385 0.000 1.135 319 Y HN 0.201 nan 8.280 nan 0.000 0.477 320 K N 3.044 123.665 120.400 0.368 0.000 2.263 320 K HA 0.429 4.749 4.320 -0.000 0.000 0.272 320 K C -0.826 175.821 176.600 0.079 0.000 1.033 320 K CA -0.529 55.888 56.287 0.217 0.000 0.884 320 K CB 1.734 34.341 32.500 0.178 0.000 1.107 320 K HN 0.579 nan 8.250 nan 0.000 0.460 321 c N 3.507 121.973 118.600 -0.222 0.000 2.388 321 c HA 0.286 4.856 4.570 -0.000 0.000 0.362 321 c C -0.192 173.737 174.090 -0.267 0.000 1.266 321 c CA -0.306 55.639 56.329 -0.639 0.000 2.028 321 c CB -0.386 41.716 42.510 -0.680 0.000 2.440 321 c HN 0.732 nan 8.230 nan 0.000 0.547 322 K N 4.592 124.853 120.400 -0.231 0.000 2.502 322 K HA 0.583 4.903 4.320 -0.000 0.000 0.254 322 K C -1.502 175.035 176.600 -0.104 0.000 0.947 322 K CA -0.389 55.853 56.287 -0.075 0.000 0.834 322 K CB 1.861 34.418 32.500 0.094 0.000 1.112 322 K HN 0.540 nan 8.250 nan 0.000 0.427 323 V N 2.934 122.766 119.914 -0.136 0.000 2.378 323 V HA 0.298 4.418 4.120 -0.000 0.000 0.288 323 V C -0.260 175.722 176.094 -0.186 0.000 1.016 323 V CA -0.708 61.455 62.300 -0.228 0.000 0.840 323 V CB 1.473 33.148 31.823 -0.247 0.000 0.994 323 V HN 0.850 nan 8.190 nan 0.000 0.431 324 S N 3.812 119.394 115.700 -0.198 0.000 2.532 324 S HA 0.849 5.319 4.470 -0.000 0.000 0.301 324 S C -0.741 173.765 174.600 -0.157 0.000 1.083 324 S CA -0.813 57.303 58.200 -0.140 0.000 1.025 324 S CB 2.072 65.219 63.200 -0.088 0.000 1.056 324 S HN 0.813 nan 8.310 nan 0.000 0.494 325 N N -0.022 118.611 118.700 -0.113 0.000 2.431 325 N HA 0.250 4.990 4.740 -0.000 0.000 0.275 325 N C 0.152 175.624 175.510 -0.062 0.000 1.091 325 N CA -0.632 52.360 53.050 -0.096 0.000 0.922 325 N CB 1.635 40.060 38.487 -0.103 0.000 1.666 325 N HN 0.588 nan 8.380 nan 0.000 0.484 326 K N 2.837 123.209 120.400 -0.048 0.000 2.127 326 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 326 K C 1.230 177.814 176.600 -0.027 0.000 1.047 326 K CA 2.426 58.694 56.287 -0.032 0.000 0.927 326 K CB -0.454 32.032 32.500 -0.024 0.000 0.716 326 K HN 0.558 nan 8.250 nan 0.000 0.450 327 A N 0.470 123.275 122.820 -0.026 0.000 2.119 327 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 327 A C 0.621 178.189 177.584 -0.027 0.000 1.152 327 A CA 0.160 52.185 52.037 -0.020 0.000 0.708 327 A CB -0.340 18.654 19.000 -0.010 0.000 0.805 327 A HN 0.258 nan 8.150 nan 0.000 0.460 328 L N 0.566 121.765 121.223 -0.040 0.000 2.416 328 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 328 L C -1.148 175.699 176.870 -0.038 0.000 1.161 328 L CA -1.373 53.440 54.840 -0.045 0.000 0.845 328 L CB 0.638 42.659 42.059 -0.063 0.000 1.119 328 L HN 0.168 nan 8.230 nan 0.000 0.464 329 P HA 0.061 nan 4.420 nan 0.000 0.220 329 P C -0.124 177.158 177.300 -0.031 0.000 1.154 329 P CA 0.519 63.602 63.100 -0.028 0.000 0.830 329 P CB 0.492 32.177 31.700 -0.024 0.000 0.803 330 A N 0.422 123.220 122.820 -0.037 0.000 2.414 330 A HA 0.665 4.985 4.320 -0.000 0.000 0.306 330 A C -2.702 174.851 177.584 -0.051 0.000 1.054 330 A CA -1.849 50.164 52.037 -0.040 0.000 0.724 330 A CB 0.596 19.573 19.000 -0.038 0.000 1.267 330 A HN -0.101 nan 8.150 nan 0.000 0.418 331 P HA 0.164 nan 4.420 nan 0.000 0.267 331 P C -0.745 176.511 177.300 -0.074 0.000 1.201 331 P CA 0.382 63.442 63.100 -0.066 0.000 0.775 331 P CB 0.444 32.112 31.700 -0.053 0.000 0.854 332 I N 1.625 122.140 120.570 -0.092 0.000 2.312 332 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 332 I C 0.986 177.043 176.117 -0.099 0.000 1.008 332 I CA -0.391 60.849 61.300 -0.099 0.000 1.226 332 I CB 0.766 38.693 38.000 -0.123 0.000 1.371 332 I HN 0.215 nan 8.210 nan 0.000 0.468 333 E N 6.638 126.786 120.200 -0.087 0.000 2.283 333 E HA 0.525 4.875 4.350 -0.000 0.000 0.271 333 E C -0.682 175.866 176.600 -0.085 0.000 1.031 333 E CA -0.830 55.520 56.400 -0.084 0.000 0.868 333 E CB 1.908 31.559 29.700 -0.081 0.000 1.094 333 E HN 0.393 nan 8.360 nan 0.000 0.401 334 K N 0.949 121.300 120.400 -0.082 0.000 2.542 334 K HA 0.395 4.715 4.320 -0.000 0.000 0.259 334 K C -1.394 175.193 176.600 -0.022 0.000 0.932 334 K CA -0.528 55.721 56.287 -0.063 0.000 0.820 334 K CB 2.439 34.885 32.500 -0.090 0.000 1.345 334 K HN 0.419 nan 8.250 nan 0.000 0.432 335 T N 2.238 116.799 114.554 0.012 0.000 2.909 335 T HA 0.622 4.972 4.350 -0.000 0.000 0.299 335 T C -1.012 173.746 174.700 0.096 0.000 1.073 335 T CA -0.607 61.534 62.100 0.068 0.000 0.999 335 T CB 1.436 70.334 68.868 0.049 0.000 1.098 335 T HN 0.489 nan 8.240 nan 0.000 0.477 336 I N 0.833 121.509 120.570 0.176 0.000 3.004 336 I HA 0.728 4.898 4.170 -0.000 0.000 0.305 336 I C -1.207 175.074 176.117 0.273 0.000 1.312 336 I CA -0.326 61.106 61.300 0.219 0.000 0.992 336 I CB 2.287 40.452 38.000 0.274 0.000 1.282 336 I HN 0.720 nan 8.210 nan 0.000 0.449 337 S N 3.336 119.147 115.700 0.185 0.000 2.611 337 S HA 0.283 4.753 4.470 -0.000 0.000 0.270 337 S C -1.537 172.825 174.600 -0.398 0.000 1.131 337 S CA -0.739 57.388 58.200 -0.121 0.000 0.826 337 S CB 1.634 64.789 63.200 -0.076 0.000 1.095 337 S HN 0.634 nan 8.310 nan 0.000 0.461 338 K N 1.596 121.414 120.400 -0.969 0.000 2.326 338 K HA 0.558 4.878 4.320 -0.000 0.000 0.275 338 K C 0.246 176.706 176.600 -0.233 0.000 1.018 338 K CA 0.011 55.903 56.287 -0.659 0.000 0.962 338 K CB 0.614 32.530 32.500 -0.973 0.000 0.953 338 K HN 0.748 nan 8.250 nan 0.000 0.475 339 A N 4.374 127.141 122.820 -0.089 0.000 2.584 339 A HA -0.015 4.305 4.320 -0.000 0.000 0.239 339 A C -0.314 177.302 177.584 0.054 0.000 1.043 339 A CA 0.467 52.501 52.037 -0.004 0.000 0.756 339 A CB -0.027 18.954 19.000 -0.032 0.000 0.963 339 A HN 0.755 nan 8.150 nan 0.000 0.511 340 K N 1.187 121.661 120.400 0.124 0.000 2.270 340 K HA 0.538 4.858 4.320 -0.000 0.000 0.276 340 K C 0.462 177.230 176.600 0.280 0.000 1.023 340 K CA 0.795 57.167 56.287 0.142 0.000 0.955 340 K CB 0.974 33.519 32.500 0.075 0.000 0.975 340 K HN 1.355 nan 8.250 nan 0.000 0.471 341 G N 1.142 110.067 108.800 0.209 0.000 2.335 341 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.592 341 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.592 341 G C -1.529 173.480 174.900 0.181 0.000 1.442 341 G CA -1.110 44.075 45.100 0.141 0.000 0.976 341 G HN 0.486 nan 8.290 nan 0.000 0.652 342 Q N 0.709 120.556 119.800 0.078 0.000 2.247 342 Q HA 0.440 4.780 4.340 -0.000 0.000 0.288 342 Q C -2.002 174.134 176.000 0.227 0.000 1.079 342 Q CA -0.347 55.522 55.803 0.110 0.000 0.932 342 Q CB 0.425 29.189 28.738 0.044 0.000 1.133 342 Q HN 0.398 nan 8.270 nan 0.000 0.377 343 P HA 0.179 nan 4.420 nan 0.000 0.271 343 P C -1.122 176.358 177.300 0.300 0.000 1.218 343 P CA -0.078 63.240 63.100 0.363 0.000 0.780 343 P CB 0.756 32.628 31.700 0.287 0.000 0.901 344 R N 1.501 122.210 120.500 0.348 0.000 2.621 344 R HA 0.316 4.656 4.340 -0.000 0.000 0.292 344 R C -0.228 176.157 176.300 0.141 0.000 0.969 344 R CA -0.900 55.330 56.100 0.216 0.000 0.887 344 R CB 1.293 31.706 30.300 0.187 0.000 1.180 344 R HN 0.538 nan 8.270 nan 0.000 0.450 345 E N 4.770 125.022 120.200 0.087 0.000 2.324 345 E HA 0.133 4.482 4.350 -0.000 0.000 0.271 345 E C -1.880 174.702 176.600 -0.030 0.000 1.028 345 E CA -1.640 54.774 56.400 0.023 0.000 0.890 345 E CB 0.708 30.433 29.700 0.042 0.000 1.004 345 E HN 0.137 nan 8.360 nan 0.000 0.431 346 P HA -0.028 nan 4.420 nan 0.000 0.268 346 P C -1.064 176.169 177.300 -0.111 0.000 1.205 346 P CA 0.120 63.173 63.100 -0.079 0.000 0.771 346 P CB 0.680 32.230 31.700 -0.250 0.000 0.858 347 Q N 1.447 121.181 119.800 -0.109 0.000 2.271 347 Q HA 0.423 4.763 4.340 -0.000 0.000 0.258 347 Q C -0.551 175.148 176.000 -0.502 0.000 0.936 347 Q CA -0.764 54.857 55.803 -0.304 0.000 0.909 347 Q CB 1.888 30.492 28.738 -0.224 0.000 1.253 347 Q HN 0.214 nan 8.270 nan 0.000 0.440 348 V N 3.988 123.511 119.914 -0.653 0.000 2.409 348 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 348 V C -1.212 174.516 176.094 -0.611 0.000 1.020 348 V CA -0.724 61.272 62.300 -0.507 0.000 0.848 348 V CB 0.614 32.233 31.823 -0.340 0.000 0.990 348 V HN 0.572 nan 8.190 nan 0.000 0.430 349 Y N 1.950 122.220 120.300 -0.051 0.000 2.361 349 Y HA 0.577 5.127 4.550 -0.000 0.000 0.337 349 Y C 0.676 176.585 175.900 0.015 0.000 0.965 349 Y CA -1.029 57.063 58.100 -0.012 0.000 1.091 349 Y CB 2.120 40.579 38.460 -0.001 0.000 1.182 349 Y HN 0.681 nan 8.280 nan 0.000 0.450 350 T N 2.145 116.815 114.554 0.193 0.000 2.845 350 T HA 0.789 5.139 4.350 -0.000 0.000 0.288 350 T C -0.652 174.172 174.700 0.206 0.000 0.980 350 T CA -0.718 61.500 62.100 0.196 0.000 1.071 350 T CB 0.563 69.547 68.868 0.194 0.000 0.941 350 T HN 0.498 nan 8.240 nan 0.000 0.487 351 L N 4.589 125.930 121.223 0.197 0.000 2.356 351 L HA 0.521 4.861 4.340 -0.000 0.000 0.277 351 L C -2.193 174.717 176.870 0.068 0.000 0.996 351 L CA -2.602 52.320 54.840 0.136 0.000 0.822 351 L CB 2.116 44.252 42.059 0.128 0.000 1.256 351 L HN 0.469 nan 8.230 nan 0.000 0.413 352 P HA 0.194 nan 4.420 nan 0.000 0.273 352 P C -2.599 174.567 177.300 -0.223 0.000 1.250 352 P CA -1.292 61.733 63.100 -0.125 0.000 0.793 352 P CB -0.462 31.317 31.700 0.131 0.000 1.011 353 P HA -0.025 nan 4.420 nan 0.000 0.268 353 P C 0.315 177.526 177.300 -0.149 0.000 1.208 353 P CA 0.262 63.169 63.100 -0.322 0.000 0.777 353 P CB 0.190 31.609 31.700 -0.469 0.000 0.875 354 S N 1.650 117.289 115.700 -0.102 0.000 2.579 354 S HA 0.051 4.521 4.470 -0.000 0.000 0.275 354 S C 1.558 176.140 174.600 -0.031 0.000 1.345 354 S CA -0.339 57.832 58.200 -0.048 0.000 1.031 354 S CB 0.303 63.475 63.200 -0.047 0.000 0.892 354 S HN 0.497 nan 8.310 nan 0.000 0.529 355 R N 1.615 122.114 120.500 -0.002 0.000 2.091 355 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 355 R C 1.080 177.380 176.300 0.000 0.000 1.136 355 R CA 2.385 58.493 56.100 0.013 0.000 0.959 355 R CB -0.551 29.761 30.300 0.020 0.000 0.856 355 R HN 0.761 nan 8.270 nan 0.000 0.437 356 D N -0.031 120.362 120.400 -0.011 0.000 2.182 356 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 356 D C 1.514 177.800 176.300 -0.023 0.000 0.986 356 D CA 1.263 55.254 54.000 -0.015 0.000 0.847 356 D CB -0.126 40.662 40.800 -0.020 0.000 0.942 356 D HN 0.458 nan 8.370 nan 0.000 0.467 357 E N -0.116 120.061 120.200 -0.038 0.000 2.358 357 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 357 E C 1.555 178.130 176.600 -0.042 0.000 1.010 357 E CA 0.041 56.410 56.400 -0.053 0.000 0.856 357 E CB 0.018 29.666 29.700 -0.087 0.000 0.795 357 E HN 0.253 nan 8.360 nan 0.000 0.504 358 L N 0.816 122.026 121.223 -0.021 0.000 2.622 358 L HA -0.047 4.293 4.340 -0.000 0.000 0.233 358 L C 2.090 178.967 176.870 0.013 0.000 1.156 358 L CA 1.024 55.868 54.840 0.006 0.000 0.866 358 L CB -0.216 41.869 42.059 0.044 0.000 0.980 358 L HN 0.230 nan 8.230 nan 0.000 0.448 359 T N -4.456 110.098 114.554 0.001 0.000 3.113 359 T HA 0.059 4.409 4.350 -0.000 0.000 0.256 359 T C 0.945 175.643 174.700 -0.003 0.000 1.131 359 T CA -0.040 62.061 62.100 0.002 0.000 1.074 359 T CB 0.068 68.936 68.868 -0.001 0.000 0.944 359 T HN 0.008 nan 8.240 nan 0.000 0.516 360 K N 1.782 122.175 120.400 -0.012 0.000 2.090 360 K HA 0.355 4.675 4.320 -0.000 0.000 0.250 360 K C 0.623 177.216 176.600 -0.011 0.000 1.004 360 K CA -0.686 55.590 56.287 -0.018 0.000 0.919 360 K CB 0.573 33.053 32.500 -0.034 0.000 1.045 360 K HN -0.044 nan 8.250 nan 0.000 0.471 361 N N 0.929 119.622 118.700 -0.012 0.000 2.396 361 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 361 N C -0.029 175.474 175.510 -0.011 0.000 1.028 361 N CA 0.945 53.992 53.050 -0.005 0.000 0.893 361 N CB 0.412 38.897 38.487 -0.005 0.000 0.967 361 N HN 0.449 nan 8.380 nan 0.000 0.440 362 Q N 0.141 119.921 119.800 -0.033 0.000 2.413 362 Q HA 0.563 4.903 4.340 -0.000 0.000 0.276 362 Q C -0.752 175.191 176.000 -0.094 0.000 1.099 362 Q CA -0.820 54.948 55.803 -0.059 0.000 0.814 362 Q CB 3.206 31.905 28.738 -0.065 0.000 1.379 362 Q HN -0.083 nan 8.270 nan 0.000 0.436 363 V N -2.143 117.683 119.914 -0.147 0.000 3.141 363 V HA 0.751 4.871 4.120 -0.000 0.000 0.312 363 V C -0.614 175.306 176.094 -0.290 0.000 1.157 363 V CA -0.875 61.293 62.300 -0.219 0.000 1.041 363 V CB 2.143 33.796 31.823 -0.283 0.000 1.071 363 V HN 0.697 nan 8.190 nan 0.000 0.441 364 S N 2.297 117.808 115.700 -0.315 0.000 2.498 364 S HA 0.719 5.189 4.470 -0.000 0.000 0.317 364 S C -0.546 173.824 174.600 -0.382 0.000 1.090 364 S CA -0.524 57.495 58.200 -0.302 0.000 1.089 364 S CB 0.858 63.941 63.200 -0.194 0.000 0.997 364 S HN 0.648 nan 8.310 nan 0.000 0.470 365 L N 3.133 124.080 121.223 -0.461 0.000 2.275 365 L HA 0.498 4.838 4.340 -0.000 0.000 0.288 365 L C 0.054 176.839 176.870 -0.142 0.000 1.046 365 L CA -0.465 54.124 54.840 -0.418 0.000 0.805 365 L CB 1.068 42.753 42.059 -0.624 0.000 1.193 365 L HN 0.468 nan 8.230 nan 0.000 0.426 366 T N 1.677 116.289 114.554 0.097 0.000 2.794 366 T HA 0.251 4.601 4.350 -0.000 0.000 0.280 366 T C -0.616 174.340 174.700 0.425 0.000 0.987 366 T CA -0.320 61.953 62.100 0.288 0.000 0.993 366 T CB 1.473 70.469 68.868 0.213 0.000 0.939 366 T HN 0.631 nan 8.240 nan 0.000 0.449 367 c N 5.763 124.645 118.600 0.470 0.000 2.301 367 c HA 0.707 5.277 4.570 -0.000 0.000 0.323 367 c C -0.370 173.815 174.090 0.159 0.000 1.265 367 c CA -0.979 55.476 56.329 0.210 0.000 1.503 367 c CB -1.100 41.361 42.510 -0.083 0.000 2.195 367 c HN 0.839 nan 8.230 nan 0.000 0.477 368 L N 8.014 129.286 121.223 0.083 0.000 2.264 368 L HA 0.687 5.027 4.340 -0.000 0.000 0.289 368 L C -0.620 176.209 176.870 -0.068 0.000 1.044 368 L CA 0.293 55.050 54.840 -0.138 0.000 0.807 368 L CB 1.249 43.239 42.059 -0.115 0.000 1.192 368 L HN 0.513 nan 8.230 nan 0.000 0.425 369 V N 6.213 126.093 119.914 -0.057 0.000 2.350 369 V HA 0.551 4.671 4.120 -0.000 0.000 0.285 369 V C -0.160 176.088 176.094 0.256 0.000 1.014 369 V CA -0.648 61.662 62.300 0.018 0.000 0.831 369 V CB 0.969 32.754 31.823 -0.063 0.000 1.000 369 V HN 0.876 nan 8.190 nan 0.000 0.433 370 K N 2.310 122.840 120.400 0.216 0.000 2.444 370 K HA 0.872 5.192 4.320 -0.000 0.000 0.252 370 K C 0.550 177.279 176.600 0.216 0.000 0.993 370 K CA -0.369 56.072 56.287 0.257 0.000 0.847 370 K CB 2.116 34.694 32.500 0.130 0.000 1.340 370 K HN 0.918 nan 8.250 nan 0.000 0.446 371 G N 0.533 109.404 108.800 0.118 0.000 2.136 371 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 371 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 371 G C -0.402 174.572 174.900 0.123 0.000 0.989 371 G CA 0.544 45.693 45.100 0.081 0.000 0.682 371 G HN 0.676 nan 8.290 nan 0.000 0.522 372 F N -1.007 118.993 119.950 0.083 0.000 2.425 372 F HA 0.876 5.403 4.527 -0.000 0.000 0.331 372 F C -0.367 175.599 175.800 0.276 0.000 1.085 372 F CA -2.619 55.381 58.000 0.000 0.000 1.028 372 F CB 1.296 40.125 39.000 -0.285 0.000 1.177 372 F HN 0.150 nan 8.300 nan 0.000 0.487 373 Y N 3.460 123.984 120.300 0.373 0.000 2.480 373 Y HA 0.465 5.015 4.550 -0.000 0.000 0.329 373 Y C -2.843 173.352 175.900 0.491 0.000 1.127 373 Y CA -2.286 56.068 58.100 0.424 0.000 1.037 373 Y CB 2.396 41.011 38.460 0.258 0.000 1.320 373 Y HN 0.539 nan 8.280 nan 0.000 0.446 374 P HA 0.079 nan 4.420 nan 0.000 0.286 374 P C 0.348 177.567 177.300 -0.135 0.000 1.293 374 P CA 0.177 62.816 63.100 -0.768 0.000 0.770 374 P CB 0.917 32.276 31.700 -0.567 0.000 1.206 375 S N -2.353 113.041 115.700 -0.509 0.000 2.555 375 S HA -0.054 4.415 4.470 -0.000 0.000 0.230 375 S C 0.352 174.924 174.600 -0.047 0.000 0.978 375 S CA 0.185 58.094 58.200 -0.485 0.000 0.934 375 S CB -1.065 61.249 63.200 -1.476 0.000 0.766 375 S HN 0.315 nan 8.310 nan 0.000 0.533 376 D N 1.737 122.094 120.400 -0.072 0.000 2.358 376 D HA 0.425 5.065 4.640 -0.000 0.000 0.258 376 D C -0.313 175.936 176.300 -0.085 0.000 1.223 376 D CA 0.356 54.313 54.000 -0.072 0.000 0.886 376 D CB 0.866 41.627 40.800 -0.066 0.000 1.120 376 D HN 0.418 nan 8.370 nan 0.000 0.482 377 I N 0.279 120.794 120.570 -0.093 0.000 2.908 377 I HA 0.502 4.671 4.170 -0.000 0.000 0.300 377 I C -1.772 174.271 176.117 -0.122 0.000 1.385 377 I CA -0.656 60.557 61.300 -0.144 0.000 1.004 377 I CB 1.888 39.666 38.000 -0.369 0.000 1.309 377 I HN 0.388 nan 8.210 nan 0.000 0.449 378 A N 5.657 128.405 122.820 -0.121 0.000 2.386 378 A HA 0.857 5.177 4.320 -0.000 0.000 0.311 378 A C -1.793 175.722 177.584 -0.115 0.000 1.068 378 A CA -0.483 51.506 52.037 -0.080 0.000 0.743 378 A CB 1.878 20.852 19.000 -0.043 0.000 1.258 378 A HN 0.390 nan 8.150 nan 0.000 0.429 379 V N 2.067 121.924 119.914 -0.095 0.000 2.577 379 V HA 0.563 4.682 4.120 -0.000 0.000 0.303 379 V C -0.320 175.655 176.094 -0.199 0.000 1.042 379 V CA -0.405 61.786 62.300 -0.182 0.000 0.872 379 V CB 1.531 33.249 31.823 -0.175 0.000 0.998 379 V HN 1.046 nan 8.190 nan 0.000 0.423 380 E N 2.275 122.286 120.200 -0.315 0.000 2.433 380 E HA 0.609 4.959 4.350 -0.000 0.000 0.273 380 E C -1.846 174.486 176.600 -0.447 0.000 0.950 380 E CA -0.720 55.476 56.400 -0.340 0.000 0.796 380 E CB 2.784 32.462 29.700 -0.037 0.000 1.330 380 E HN 0.576 nan 8.360 nan 0.000 0.455 381 W N 1.109 122.181 121.300 -0.380 0.000 2.819 381 W HA 0.344 5.004 4.660 -0.000 0.000 0.337 381 W C -0.419 176.128 176.519 0.046 0.000 1.077 381 W CA -0.310 56.950 57.345 -0.142 0.000 1.226 381 W CB 1.709 31.084 29.460 -0.142 0.000 1.419 381 W HN 0.466 nan 8.180 nan 0.000 0.502 382 E N 0.394 120.805 120.200 0.352 0.000 2.446 382 E HA 0.801 5.151 4.350 -0.000 0.000 0.276 382 E C -1.521 175.224 176.600 0.242 0.000 0.969 382 E CA -1.169 55.386 56.400 0.259 0.000 0.800 382 E CB 2.194 31.987 29.700 0.156 0.000 1.341 382 E HN 0.093 nan 8.360 nan 0.000 0.460 383 S N 0.320 116.089 115.700 0.115 0.000 2.614 383 S HA 0.364 4.834 4.470 -0.000 0.000 0.275 383 S C -1.016 173.554 174.600 -0.051 0.000 1.161 383 S CA -0.348 57.816 58.200 -0.061 0.000 0.969 383 S CB 0.162 63.186 63.200 -0.293 0.000 1.059 383 S HN 0.800 nan 8.310 nan 0.000 0.482 384 N N 2.819 121.480 118.700 -0.065 0.000 2.740 384 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 384 N C 0.766 176.272 175.510 -0.006 0.000 1.062 384 N CA 1.087 54.113 53.050 -0.040 0.000 0.704 384 N CB -1.176 37.280 38.487 -0.053 0.000 0.968 384 N HN 1.333 nan 8.380 nan 0.000 0.547 385 G N -1.710 107.098 108.800 0.013 0.000 2.196 385 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.268 385 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.268 385 G C -0.065 174.859 174.900 0.039 0.000 0.975 385 G CA 0.768 45.884 45.100 0.026 0.000 0.648 385 G HN 0.468 nan 8.290 nan 0.000 0.538 386 Q N 0.506 120.333 119.800 0.045 0.000 2.256 386 Q HA 0.405 4.745 4.340 -0.000 0.000 0.257 386 Q C -2.576 173.485 176.000 0.102 0.000 0.936 386 Q CA -1.834 54.005 55.803 0.061 0.000 0.903 386 Q CB 1.991 30.757 28.738 0.047 0.000 1.263 386 Q HN 0.171 nan 8.270 nan 0.000 0.440 387 P HA 0.045 nan 4.420 nan 0.000 0.271 387 P C -0.675 176.747 177.300 0.203 0.000 1.220 387 P CA -0.001 63.199 63.100 0.168 0.000 0.768 387 P CB 0.641 32.431 31.700 0.150 0.000 0.848 388 E N 2.767 123.139 120.200 0.287 0.000 2.167 388 E HA 0.145 4.495 4.350 -0.000 0.000 0.284 388 E C 0.205 177.034 176.600 0.380 0.000 1.016 388 E CA 0.025 56.611 56.400 0.310 0.000 0.817 388 E CB 0.703 30.625 29.700 0.370 0.000 1.080 388 E HN 0.427 nan 8.360 nan 0.000 0.397 389 N N 2.028 120.862 118.700 0.223 0.000 2.282 389 N HA -0.024 4.716 4.740 -0.000 0.000 0.185 389 N C 0.617 176.071 175.510 -0.094 0.000 1.099 389 N CA -0.080 53.033 53.050 0.106 0.000 0.878 389 N CB 0.397 38.907 38.487 0.039 0.000 0.993 389 N HN 0.326 nan 8.380 nan 0.000 0.481 390 N N 1.114 119.811 118.700 -0.004 0.000 3.243 390 N HA -0.017 4.723 4.740 -0.000 0.000 0.310 390 N C -1.284 174.191 175.510 -0.058 0.000 1.313 390 N CA -0.085 52.922 53.050 -0.071 0.000 1.204 390 N CB 0.027 38.486 38.487 -0.048 0.000 1.483 390 N HN 0.268 nan 8.380 nan 0.000 0.553 391 Y N -1.313 118.949 120.300 -0.064 0.000 2.602 391 Y HA 0.675 5.225 4.550 -0.000 0.000 0.342 391 Y C -1.158 174.753 175.900 0.018 0.000 1.029 391 Y CA -1.191 56.865 58.100 -0.073 0.000 1.080 391 Y CB 1.151 39.577 38.460 -0.057 0.000 1.284 391 Y HN -0.246 nan 8.280 nan 0.000 0.485 392 K N 1.303 121.852 120.400 0.248 0.000 2.498 392 K HA 0.524 4.844 4.320 -0.000 0.000 0.254 392 K C -1.577 175.205 176.600 0.303 0.000 0.933 392 K CA -0.771 55.626 56.287 0.183 0.000 0.806 392 K CB 2.376 34.916 32.500 0.067 0.000 1.301 392 K HN 0.928 nan 8.250 nan 0.000 0.432 393 T N 1.181 115.901 114.554 0.276 0.000 2.841 393 T HA 0.297 4.647 4.350 -0.000 0.000 0.283 393 T C -0.015 174.792 174.700 0.179 0.000 1.000 393 T CA -0.632 61.624 62.100 0.260 0.000 0.977 393 T CB 1.457 70.482 68.868 0.262 0.000 0.979 393 T HN 0.669 nan 8.240 nan 0.000 0.446 394 T N 1.971 116.638 114.554 0.187 0.000 2.898 394 T HA 0.388 4.738 4.350 -0.000 0.000 0.301 394 T C -2.425 172.342 174.700 0.111 0.000 1.049 394 T CA -1.389 60.797 62.100 0.143 0.000 1.095 394 T CB -0.104 68.867 68.868 0.173 0.000 0.976 394 T HN 0.183 nan 8.240 nan 0.000 0.539 395 P HA 0.252 nan 4.420 nan 0.000 0.270 395 P C -2.505 174.820 177.300 0.042 0.000 1.227 395 P CA -1.197 61.932 63.100 0.049 0.000 0.788 395 P CB -0.751 30.966 31.700 0.030 0.000 0.926 396 P HA 0.092 nan 4.420 nan 0.000 0.271 396 P C -0.909 176.386 177.300 -0.010 0.000 1.216 396 P CA 0.313 63.447 63.100 0.056 0.000 0.776 396 P CB 0.394 32.101 31.700 0.011 0.000 0.881 397 V N 3.906 123.693 119.914 -0.213 0.000 2.604 397 V HA 0.213 4.333 4.120 -0.000 0.000 0.305 397 V C 0.025 175.994 176.094 -0.208 0.000 1.043 397 V CA -0.977 61.136 62.300 -0.311 0.000 0.888 397 V CB 1.844 33.190 31.823 -0.795 0.000 0.995 397 V HN 0.377 nan 8.190 nan 0.000 0.429 398 L N 4.360 125.512 121.223 -0.118 0.000 2.500 398 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 398 L C 0.225 177.012 176.870 -0.138 0.000 1.149 398 L CA 0.867 55.465 54.840 -0.404 0.000 0.897 398 L CB 0.036 41.930 42.059 -0.275 0.000 1.178 398 L HN 0.678 nan 8.230 nan 0.000 0.473 399 D N 1.503 121.838 120.400 -0.108 0.000 2.423 399 D HA 0.147 4.786 4.640 -0.000 0.000 0.255 399 D C 1.003 177.285 176.300 -0.029 0.000 1.174 399 D CA 0.450 54.501 54.000 0.084 0.000 1.008 399 D CB 1.739 42.617 40.800 0.130 0.000 1.101 399 D HN 0.657 nan 8.370 nan 0.000 0.516 400 S N -0.139 115.558 115.700 -0.006 0.000 2.547 400 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 400 S C 0.789 175.359 174.600 -0.049 0.000 0.980 400 S CA 0.802 58.985 58.200 -0.027 0.000 0.941 400 S CB -0.134 63.056 63.200 -0.017 0.000 0.763 400 S HN 0.530 nan 8.310 nan 0.000 0.532 401 D N -0.442 119.921 120.400 -0.062 0.000 2.363 401 D HA 0.307 4.946 4.640 -0.000 0.000 0.214 401 D C 1.341 177.578 176.300 -0.105 0.000 1.093 401 D CA 0.386 54.345 54.000 -0.069 0.000 0.837 401 D CB -0.372 40.397 40.800 -0.052 0.000 0.948 401 D HN 0.472 nan 8.370 nan 0.000 0.507 402 G N 0.256 108.967 108.800 -0.147 0.000 2.199 402 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 402 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 402 G C 0.509 175.254 174.900 -0.258 0.000 0.982 402 G CA 0.475 45.452 45.100 -0.206 0.000 0.632 402 G HN 0.825 nan 8.290 nan 0.000 0.529 403 S N -0.502 115.078 115.700 -0.200 0.000 2.686 403 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 403 S C -0.081 174.265 174.600 -0.423 0.000 1.194 403 S CA -0.593 57.522 58.200 -0.142 0.000 0.990 403 S CB 1.383 64.560 63.200 -0.038 0.000 1.029 403 S HN 0.444 nan 8.310 nan 0.000 0.560 404 F N 0.405 120.133 119.950 -0.370 0.000 2.523 404 F HA 0.727 5.254 4.527 -0.000 0.000 0.329 404 F C -0.125 175.231 175.800 -0.741 0.000 1.061 404 F CA -1.046 56.570 58.000 -0.640 0.000 0.967 404 F CB 1.745 40.188 39.000 -0.928 0.000 1.218 404 F HN 0.740 nan 8.300 nan 0.000 0.480 405 F N 1.339 121.139 119.950 -0.250 0.000 2.629 405 F HA 0.910 5.437 4.527 -0.000 0.000 0.316 405 F C -1.880 174.039 175.800 0.199 0.000 1.081 405 F CA -1.431 56.559 58.000 -0.017 0.000 0.954 405 F CB 1.378 40.364 39.000 -0.023 0.000 1.337 405 F HN 0.351 nan 8.300 nan 0.000 0.474 406 L N -0.106 121.358 121.223 0.402 0.000 2.502 406 L HA 0.739 5.079 4.340 -0.000 0.000 0.253 406 L C -2.180 174.831 176.870 0.235 0.000 1.070 406 L CA -1.759 53.244 54.840 0.271 0.000 0.871 406 L CB 1.307 43.516 42.059 0.250 0.000 1.487 406 L HN 0.756 nan 8.230 nan 0.000 0.408 407 Y N -0.929 119.533 120.300 0.270 0.000 2.462 407 Y HA 0.757 5.307 4.550 -0.000 0.000 0.346 407 Y C -0.026 175.998 175.900 0.207 0.000 0.976 407 Y CA -0.471 57.771 58.100 0.237 0.000 1.044 407 Y CB 2.578 41.175 38.460 0.227 0.000 1.230 407 Y HN 0.762 nan 8.280 nan 0.000 0.455 408 S N 2.584 118.521 115.700 0.396 0.000 2.473 408 S HA 0.476 4.946 4.470 -0.000 0.000 0.307 408 S C -1.180 173.703 174.600 0.472 0.000 1.094 408 S CA -0.819 57.634 58.200 0.421 0.000 1.070 408 S CB 0.634 64.077 63.200 0.404 0.000 1.019 408 S HN 0.597 nan 8.310 nan 0.000 0.480 409 K N 4.247 124.839 120.400 0.320 0.000 2.339 409 K HA 0.502 4.822 4.320 -0.000 0.000 0.264 409 K C -1.366 175.175 176.600 -0.099 0.000 0.986 409 K CA -0.748 55.600 56.287 0.101 0.000 0.866 409 K CB 0.885 33.412 32.500 0.046 0.000 1.103 409 K HN 0.496 nan 8.250 nan 0.000 0.441 410 L N 3.851 124.762 121.223 -0.521 0.000 2.275 410 L HA 0.410 4.750 4.340 -0.000 0.000 0.288 410 L C -0.918 175.640 176.870 -0.519 0.000 1.046 410 L CA 0.349 54.724 54.840 -0.776 0.000 0.805 410 L CB 1.706 42.715 42.059 -1.749 0.000 1.193 410 L HN 0.570 nan 8.230 nan 0.000 0.426 411 T N 5.532 119.888 114.554 -0.330 0.000 2.749 411 T HA 0.612 4.961 4.350 -0.000 0.000 0.287 411 T C -0.508 174.043 174.700 -0.248 0.000 0.970 411 T CA -0.322 61.621 62.100 -0.262 0.000 0.980 411 T CB 0.923 69.695 68.868 -0.161 0.000 0.924 411 T HN 0.585 nan 8.240 nan 0.000 0.456 412 V N 0.408 120.158 119.914 -0.274 0.000 2.823 412 V HA 0.581 4.701 4.120 -0.000 0.000 0.312 412 V C -0.450 175.588 176.094 -0.094 0.000 1.072 412 V CA -1.351 60.834 62.300 -0.192 0.000 0.937 412 V CB 1.807 33.429 31.823 -0.335 0.000 1.013 412 V HN 0.639 nan 8.190 nan 0.000 0.430 413 D N 2.704 123.095 120.400 -0.015 0.000 2.583 413 D HA -0.047 4.593 4.640 -0.000 0.000 0.232 413 D C 0.974 177.310 176.300 0.060 0.000 1.128 413 D CA 0.731 54.744 54.000 0.023 0.000 0.859 413 D CB 1.236 42.065 40.800 0.050 0.000 1.169 413 D HN 0.885 nan 8.370 nan 0.000 0.481 414 K N 1.819 122.252 120.400 0.053 0.000 2.160 414 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 414 K C 1.876 178.574 176.600 0.163 0.000 1.047 414 K CA 1.608 57.958 56.287 0.105 0.000 0.930 414 K CB 0.067 32.609 32.500 0.070 0.000 0.720 414 K HN 0.413 nan 8.250 nan 0.000 0.450 415 S N 0.412 116.181 115.700 0.115 0.000 2.368 415 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 415 S C 1.924 176.602 174.600 0.130 0.000 1.029 415 S CA 0.759 59.021 58.200 0.103 0.000 0.988 415 S CB -0.340 62.903 63.200 0.070 0.000 0.838 415 S HN 0.378 nan 8.310 nan 0.000 0.462 416 R N -0.101 120.501 120.500 0.170 0.000 2.091 416 R HA -0.083 4.256 4.340 -0.000 0.000 0.238 416 R C 2.252 178.752 176.300 0.333 0.000 1.136 416 R CA 1.681 57.928 56.100 0.246 0.000 0.959 416 R CB -0.548 29.947 30.300 0.324 0.000 0.856 416 R HN 0.696 nan 8.270 nan 0.000 0.437 417 W N 1.993 123.377 121.300 0.139 0.000 2.355 417 W HA -0.224 4.436 4.660 -0.000 0.000 0.309 417 W C 1.625 178.206 176.519 0.103 0.000 1.206 417 W CA 1.452 58.873 57.345 0.127 0.000 1.284 417 W CB -0.073 29.393 29.460 0.010 0.000 1.145 417 W HN 0.178 nan 8.180 nan 0.000 0.502 418 Q N 0.271 120.112 119.800 0.068 0.000 2.046 418 Q HA -0.259 4.081 4.340 -0.000 0.000 0.200 418 Q C 2.329 178.281 176.000 -0.081 0.000 0.975 418 Q CA 2.188 57.963 55.803 -0.048 0.000 0.836 418 Q CB -0.597 28.168 28.738 0.045 0.000 0.896 418 Q HN 0.368 nan 8.270 nan 0.000 0.428 419 Q N -1.069 118.720 119.800 -0.018 0.000 2.376 419 Q HA -0.113 4.226 4.340 -0.000 0.000 0.211 419 Q C 0.741 176.704 176.000 -0.062 0.000 0.986 419 Q CA 0.908 56.698 55.803 -0.023 0.000 0.886 419 Q CB 0.059 28.805 28.738 0.013 0.000 0.927 419 Q HN 0.576 nan 8.270 nan 0.000 0.457 420 G N 0.589 109.324 108.800 -0.109 0.000 2.138 420 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.193 420 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.193 420 G C -0.581 174.248 174.900 -0.118 0.000 0.998 420 G CA -0.234 44.767 45.100 -0.166 0.000 0.668 420 G HN 0.367 nan 8.290 nan 0.000 0.516 421 N N -0.278 118.388 118.700 -0.057 0.000 2.407 421 N HA 0.363 5.103 4.740 -0.000 0.000 0.250 421 N C 0.437 175.838 175.510 -0.181 0.000 1.236 421 N CA 0.217 53.179 53.050 -0.146 0.000 0.879 421 N CB 1.225 39.585 38.487 -0.212 0.000 1.088 421 N HN 0.148 nan 8.380 nan 0.000 0.450 422 V N 2.732 122.494 119.914 -0.253 0.000 2.465 422 V HA 0.338 4.458 4.120 -0.000 0.000 0.279 422 V C -0.371 175.552 176.094 -0.286 0.000 1.045 422 V CA -0.272 61.963 62.300 -0.108 0.000 0.938 422 V CB -0.002 31.796 31.823 -0.042 0.000 0.986 422 V HN 0.455 nan 8.190 nan 0.000 0.467 423 F N 1.641 121.737 119.950 0.242 0.000 2.495 423 F HA 0.599 5.126 4.527 -0.000 0.000 0.327 423 F C 0.529 176.528 175.800 0.331 0.000 1.103 423 F CA -0.297 57.897 58.000 0.324 0.000 0.949 423 F CB 2.177 41.414 39.000 0.396 0.000 1.142 423 F HN 0.365 nan 8.300 nan 0.000 0.457 424 S N 1.615 117.568 115.700 0.423 0.000 2.473 424 S HA 0.345 4.815 4.470 -0.000 0.000 0.307 424 S C -1.084 173.476 174.600 -0.068 0.000 1.094 424 S CA -0.671 57.628 58.200 0.165 0.000 1.070 424 S CB 1.542 64.787 63.200 0.075 0.000 1.019 424 S HN 0.784 nan 8.310 nan 0.000 0.480 425 c N 5.042 123.332 118.600 -0.518 0.000 2.303 425 c HA 0.715 5.284 4.570 -0.000 0.000 0.341 425 c C 0.536 174.274 174.090 -0.588 0.000 1.244 425 c CA -0.530 55.160 56.329 -1.065 0.000 1.765 425 c CB -1.493 40.265 42.510 -1.253 0.000 2.379 425 c HN 0.877 nan 8.230 nan 0.000 0.530 426 S N 5.199 120.596 115.700 -0.505 0.000 2.501 426 S HA 0.827 5.297 4.470 -0.000 0.000 0.301 426 S C -0.976 173.360 174.600 -0.439 0.000 1.096 426 S CA -0.640 57.289 58.200 -0.452 0.000 1.063 426 S CB 1.576 64.614 63.200 -0.270 0.000 1.042 426 S HN 0.731 nan 8.310 nan 0.000 0.494 427 V N 3.395 123.006 119.914 -0.506 0.000 2.531 427 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 427 V C -0.643 175.280 176.094 -0.286 0.000 1.034 427 V CA -0.572 61.510 62.300 -0.364 0.000 0.865 427 V CB 1.527 33.136 31.823 -0.356 0.000 0.995 427 V HN 0.990 nan 8.190 nan 0.000 0.424 428 M N 4.633 124.150 119.600 -0.139 0.000 2.294 428 M HA 0.634 5.114 4.480 -0.000 0.000 0.335 428 M C -0.851 175.439 176.300 -0.016 0.000 1.079 428 M CA -0.227 55.065 55.300 -0.014 0.000 0.982 428 M CB 1.530 34.162 32.600 0.054 0.000 1.651 428 M HN 0.825 nan 8.290 nan 0.000 0.437 429 H N -0.026 118.997 119.070 -0.078 0.000 3.112 429 H HA 0.133 4.689 4.556 -0.000 0.000 0.347 429 H C 0.081 175.389 175.328 -0.033 0.000 1.188 429 H CA -0.465 55.524 56.048 -0.099 0.000 1.240 429 H CB 1.468 31.150 29.762 -0.133 0.000 1.920 429 H HN 0.816 nan 8.280 nan 0.000 0.535 430 E N 2.795 122.736 120.200 -0.431 0.000 2.153 430 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 430 E C 1.250 177.996 176.600 0.243 0.000 0.988 430 E CA 1.308 57.581 56.400 -0.212 0.000 0.811 430 E CB 0.022 29.561 29.700 -0.268 0.000 0.746 430 E HN 0.448 nan 8.360 nan 0.000 0.466 431 A N 0.952 124.037 122.820 0.442 0.000 2.238 431 A HA 0.196 4.516 4.320 -0.000 0.000 0.208 431 A C 0.890 178.641 177.584 0.277 0.000 1.177 431 A CA -0.072 52.184 52.037 0.365 0.000 0.804 431 A CB -0.305 18.911 19.000 0.359 0.000 0.823 431 A HN 0.178 nan 8.150 nan 0.000 0.482 432 L N 0.038 121.434 121.223 0.288 0.000 2.395 432 L HA 0.179 4.519 4.340 -0.000 0.000 0.269 432 L C 0.955 177.948 176.870 0.205 0.000 1.133 432 L CA -0.688 54.271 54.840 0.199 0.000 0.812 432 L CB 0.508 42.651 42.059 0.140 0.000 1.125 432 L HN 0.406 nan 8.230 nan 0.000 0.452 433 H N 3.826 122.936 119.070 0.066 0.000 2.964 433 H HA -0.069 4.487 4.556 -0.000 0.000 0.328 433 H C 0.334 175.670 175.328 0.013 0.000 1.030 433 H CA 0.632 56.694 56.048 0.024 0.000 1.445 433 H CB 0.294 30.066 29.762 0.017 0.000 1.449 433 H HN 0.725 nan 8.280 nan 0.000 0.581 434 N N 3.614 122.012 118.700 -0.504 0.000 2.678 434 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 434 N C -0.438 174.995 175.510 -0.127 0.000 1.119 434 N CA 0.952 53.761 53.050 -0.403 0.000 0.718 434 N CB -1.338 36.931 38.487 -0.363 0.000 1.060 434 N HN 0.880 nan 8.380 nan 0.000 0.552 435 H N -4.169 114.916 119.070 0.026 0.000 2.921 435 H HA -0.266 4.290 4.556 -0.000 0.000 0.281 435 H C -0.492 174.921 175.328 0.141 0.000 1.165 435 H CA 1.330 57.421 56.048 0.072 0.000 1.151 435 H CB -1.209 28.581 29.762 0.045 0.000 1.311 435 H HN 0.615 nan 8.280 nan 0.000 0.361 436 Y N -0.546 119.791 120.300 0.062 0.000 2.558 436 Y HA 0.503 5.053 4.550 -0.000 0.000 0.333 436 Y C -0.938 174.958 175.900 -0.008 0.000 1.125 436 Y CA -0.206 57.900 58.100 0.011 0.000 1.039 436 Y CB 2.374 40.827 38.460 -0.011 0.000 1.331 436 Y HN 0.098 nan 8.280 nan 0.000 0.456 437 T N 4.600 118.727 114.554 -0.713 0.000 2.885 437 T HA 0.439 4.789 4.350 -0.000 0.000 0.322 437 T C -2.027 172.244 174.700 -0.716 0.000 1.387 437 T CA -0.577 61.223 62.100 -0.501 0.000 1.041 437 T CB 1.638 70.364 68.868 -0.237 0.000 1.287 437 T HN 0.699 nan 8.240 nan 0.000 0.491 438 Q N 2.390 121.957 119.800 -0.388 0.000 2.356 438 Q HA 0.546 4.886 4.340 -0.000 0.000 0.270 438 Q C -1.121 174.777 176.000 -0.170 0.000 1.058 438 Q CA -1.207 54.430 55.803 -0.277 0.000 0.802 438 Q CB 2.231 30.916 28.738 -0.088 0.000 1.303 438 Q HN 0.300 nan 8.270 nan 0.000 0.444 439 K N 1.439 121.733 120.400 -0.177 0.000 2.345 439 K HA 0.486 4.806 4.320 -0.000 0.000 0.255 439 K C -0.721 175.859 176.600 -0.035 0.000 0.934 439 K CA -0.518 55.712 56.287 -0.094 0.000 0.801 439 K CB 2.300 34.734 32.500 -0.111 0.000 1.137 439 K HN 0.463 nan 8.250 nan 0.000 0.424 440 S N 1.459 117.183 115.700 0.041 0.000 2.632 440 S HA 0.554 5.024 4.470 -0.000 0.000 0.271 440 S C -0.703 174.014 174.600 0.195 0.000 1.260 440 S CA -0.585 57.686 58.200 0.118 0.000 1.010 440 S CB 0.517 63.775 63.200 0.098 0.000 0.965 440 S HN 0.422 nan 8.310 nan 0.000 0.534 441 L N 2.630 124.042 121.223 0.314 0.000 2.516 441 L HA 0.678 5.018 4.340 -0.000 0.000 0.267 441 L C -0.776 176.398 176.870 0.507 0.000 0.957 441 L CA 0.135 55.231 54.840 0.428 0.000 0.860 441 L CB 1.568 43.938 42.059 0.518 0.000 1.265 441 L HN 0.748 nan 8.230 nan 0.000 0.403 442 S N 4.606 120.516 115.700 0.349 0.000 2.596 442 S HA 0.555 5.025 4.470 -0.000 0.000 0.270 442 S C -1.183 173.212 174.600 -0.342 0.000 1.155 442 S CA -0.960 57.252 58.200 0.020 0.000 0.827 442 S CB 1.363 64.558 63.200 -0.009 0.000 1.130 442 S HN 0.847 nan 8.310 nan 0.000 0.467 443 L N 3.294 123.977 121.223 -0.900 0.000 2.530 443 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 443 L C -0.068 176.642 176.870 -0.266 0.000 1.141 443 L CA 0.572 54.934 54.840 -0.797 0.000 0.905 443 L CB -0.040 41.425 42.059 -0.989 0.000 1.202 443 L HN 0.960 nan 8.230 nan 0.000 0.473 444 S N 0.000 115.655 115.700 -0.075 0.000 2.498 444 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 444 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 444 S CB 0.000 63.228 63.200 0.046 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517