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 2wah_1_B DATA FIRST_RESID 237 DATA SEQUENCE GPSVFLFPPK PKDTLMISRT PEVTcVVVDV SHEDPEVKFN WYVDGVEVHN DATA SEQUENCE AKTKPREEQY NSTYRVVSVL TVLHQDWLNG KEYKcKVSNK ALPAPIEKTI DATA SEQUENCE SKAKGQPREP QVYTLPPSRD ELTKNQVSLT cLVKGFYPSD IAVEWESNGQ DATA SEQUENCE PENNYKATPP VLDSDGSFFL YSKLTVDKSR WQQGNVFScS VMHEALHNHY DATA SEQUENCE TQKSLSLSP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 237 G HA2 0.000 nan 3.960 nan 0.000 0.244 237 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 237 G C 0.000 174.885 174.900 -0.025 0.000 0.946 237 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 238 P HA 0.234 nan 4.420 nan 0.000 0.259 238 P C -0.270 176.967 177.300 -0.106 0.000 1.155 238 P CA 0.649 63.714 63.100 -0.059 0.000 0.759 238 P CB 0.561 32.225 31.700 -0.060 0.000 0.753 239 S N 1.162 116.760 115.700 -0.170 0.000 2.568 239 S HA 0.633 5.104 4.470 0.001 0.000 0.302 239 S C -0.498 173.824 174.600 -0.462 0.000 1.082 239 S CA -0.676 57.335 58.200 -0.316 0.000 1.009 239 S CB 1.639 64.606 63.200 -0.389 0.000 1.069 239 S HN 0.129 nan 8.310 nan 0.000 0.500 240 V N 2.556 122.161 119.914 -0.514 0.000 2.588 240 V HA 0.555 4.675 4.120 0.001 0.000 0.304 240 V C -1.382 174.396 176.094 -0.526 0.000 1.042 240 V CA -0.611 61.427 62.300 -0.436 0.000 0.877 240 V CB 1.187 32.900 31.823 -0.184 0.000 0.996 240 V HN 0.830 nan 8.190 nan 0.000 0.425 241 F N 4.736 124.664 119.950 -0.037 0.000 2.482 241 F HA 0.665 5.192 4.527 0.001 0.000 0.331 241 F C -0.361 175.259 175.800 -0.299 0.000 1.115 241 F CA -0.878 56.983 58.000 -0.232 0.000 0.955 241 F CB 1.903 40.760 39.000 -0.239 0.000 1.136 241 F HN 0.271 nan 8.300 nan 0.000 0.452 242 L N 4.665 125.752 121.223 -0.227 0.000 2.319 242 L HA 0.602 4.943 4.340 0.001 0.000 0.281 242 L C -1.503 175.202 176.870 -0.275 0.000 1.005 242 L CA -0.633 54.141 54.840 -0.111 0.000 0.828 242 L CB 0.460 42.529 42.059 0.018 0.000 1.227 242 L HN 0.361 nan 8.230 nan 0.000 0.415 243 F N 6.118 126.152 119.950 0.141 0.000 2.492 243 F HA 0.748 5.276 4.527 0.001 0.000 0.327 243 F C -1.958 173.847 175.800 0.007 0.000 1.079 243 F CA -1.728 56.313 58.000 0.068 0.000 0.967 243 F CB 1.453 40.470 39.000 0.027 0.000 1.169 243 F HN 0.401 nan 8.300 nan 0.000 0.472 244 P HA 0.356 nan 4.420 nan 0.000 0.284 244 P C -2.810 174.287 177.300 -0.338 0.000 1.287 244 P CA -1.914 61.098 63.100 -0.148 0.000 0.824 244 P CB 0.744 32.462 31.700 0.031 0.000 1.180 245 P HA 0.161 nan 4.420 nan 0.000 0.274 245 P C -0.429 176.626 177.300 -0.410 0.000 1.246 245 P CA -0.172 62.575 63.100 -0.588 0.000 0.795 245 P CB 0.417 31.608 31.700 -0.847 0.000 1.006 246 K N 2.132 122.355 120.400 -0.295 0.000 2.368 246 K HA 0.124 4.445 4.320 0.001 0.000 0.282 246 K C -1.752 174.726 176.600 -0.203 0.000 1.035 246 K CA -1.475 54.693 56.287 -0.199 0.000 0.973 246 K CB -0.267 32.142 32.500 -0.151 0.000 0.957 246 K HN 0.239 nan 8.250 nan 0.000 0.474 247 P HA -0.290 nan 4.420 nan 0.000 0.217 247 P C 1.020 178.250 177.300 -0.117 0.000 1.162 247 P CA 2.017 65.048 63.100 -0.115 0.000 0.901 247 P CB 0.147 31.801 31.700 -0.077 0.000 0.793 248 K N -1.377 118.970 120.400 -0.090 0.000 2.217 248 K HA -0.098 4.222 4.320 0.001 0.000 0.202 248 K C 1.452 178.017 176.600 -0.058 0.000 1.051 248 K CA 1.395 57.650 56.287 -0.054 0.000 0.952 248 K CB -0.766 31.721 32.500 -0.021 0.000 0.736 248 K HN 0.044 nan 8.250 nan 0.000 0.453 249 D N 1.861 122.191 120.400 -0.115 0.000 2.149 249 D HA -0.158 4.483 4.640 0.001 0.000 0.198 249 D C 2.104 178.275 176.300 -0.215 0.000 0.990 249 D CA 2.213 56.121 54.000 -0.153 0.000 0.839 249 D CB -0.333 40.326 40.800 -0.235 0.000 0.948 249 D HN 0.569 nan 8.370 nan 0.000 0.460 250 T N -1.544 112.863 114.554 -0.246 0.000 3.023 250 T HA 0.020 4.371 4.350 0.001 0.000 0.266 250 T C 2.112 176.835 174.700 0.038 0.000 1.093 250 T CA 0.341 62.309 62.100 -0.220 0.000 1.129 250 T CB -0.274 68.485 68.868 -0.182 0.000 0.899 250 T HN 0.115 nan 8.240 nan 0.000 0.491 251 L N -0.781 120.443 121.223 0.001 0.000 2.477 251 L HA 0.448 4.789 4.340 0.001 0.000 0.220 251 L C 0.828 177.805 176.870 0.178 0.000 1.106 251 L CA 0.272 55.110 54.840 -0.004 0.000 0.851 251 L CB -0.058 41.960 42.059 -0.069 0.000 0.994 251 L HN 0.273 nan 8.230 nan 0.000 0.462 252 M N -0.667 119.038 119.600 0.175 0.000 2.253 252 M HA 0.190 4.671 4.480 0.001 0.000 0.314 252 M C 0.686 177.054 176.300 0.113 0.000 1.019 252 M CA -0.188 55.184 55.300 0.121 0.000 0.932 252 M CB 3.049 35.686 32.600 0.061 0.000 1.606 252 M HN -0.096 nan 8.290 nan 0.000 0.430 253 I N 1.585 122.108 120.570 -0.079 0.000 2.454 253 I HA -0.245 3.925 4.170 0.001 0.000 0.254 253 I C 2.146 178.174 176.117 -0.149 0.000 1.156 253 I CA 1.876 62.963 61.300 -0.355 0.000 1.433 253 I CB 0.345 38.172 38.000 -0.288 0.000 1.082 253 I HN 0.883 nan 8.210 nan 0.000 0.432 254 S N 0.301 115.976 115.700 -0.042 0.000 2.447 254 S HA -0.046 4.425 4.470 0.001 0.000 0.233 254 S C 1.102 175.723 174.600 0.036 0.000 1.006 254 S CA 0.158 58.351 58.200 -0.012 0.000 0.957 254 S CB -0.399 62.788 63.200 -0.023 0.000 0.773 254 S HN 0.391 nan 8.310 nan 0.000 0.507 255 R N 0.607 121.168 120.500 0.101 0.000 2.596 255 R HA 0.528 4.869 4.340 0.001 0.000 0.267 255 R C -0.811 175.540 176.300 0.086 0.000 1.026 255 R CA -0.404 55.739 56.100 0.071 0.000 1.087 255 R CB 0.715 31.034 30.300 0.031 0.000 1.132 255 R HN 0.006 nan 8.270 nan 0.000 0.531 256 T N 3.808 118.342 114.554 -0.034 0.000 3.042 256 T HA 0.243 4.594 4.350 0.001 0.000 0.356 256 T C -2.306 172.267 174.700 -0.211 0.000 1.233 256 T CA -1.435 60.609 62.100 -0.093 0.000 1.038 256 T CB 0.883 69.705 68.868 -0.077 0.000 1.089 256 T HN 0.369 nan 8.240 nan 0.000 0.531 257 P HA 0.385 nan 4.420 nan 0.000 0.280 257 P C -0.575 176.492 177.300 -0.389 0.000 1.244 257 P CA -0.404 62.441 63.100 -0.426 0.000 0.784 257 P CB 1.278 32.618 31.700 -0.600 0.000 0.913 258 E N 0.816 120.783 120.200 -0.388 0.000 2.293 258 E HA 0.435 4.786 4.350 0.001 0.000 0.270 258 E C -0.991 175.375 176.600 -0.390 0.000 0.879 258 E CA -1.144 55.043 56.400 -0.354 0.000 0.756 258 E CB 2.366 31.913 29.700 -0.255 0.000 1.208 258 E HN 0.099 nan 8.360 nan 0.000 0.428 259 V N 2.253 121.930 119.914 -0.395 0.000 2.427 259 V HA 0.351 4.471 4.120 0.001 0.000 0.286 259 V C -0.390 175.650 176.094 -0.089 0.000 1.034 259 V CA -0.253 61.898 62.300 -0.247 0.000 0.893 259 V CB 1.732 33.408 31.823 -0.245 0.000 0.982 259 V HN 0.703 nan 8.190 nan 0.000 0.452 260 T N 3.941 118.561 114.554 0.111 0.000 2.815 260 T HA 0.253 4.604 4.350 0.001 0.000 0.289 260 T C -0.586 174.332 174.700 0.363 0.000 1.000 260 T CA -0.249 61.963 62.100 0.186 0.000 0.958 260 T CB 0.995 69.933 68.868 0.117 0.000 0.944 260 T HN 0.709 nan 8.240 nan 0.000 0.442 261 c N 5.073 123.900 118.600 0.378 0.000 2.273 261 c HA 0.732 5.303 4.570 0.001 0.000 0.328 261 c C -0.020 174.205 174.090 0.225 0.000 1.275 261 c CA -0.230 56.267 56.329 0.280 0.000 1.704 261 c CB -1.110 41.481 42.510 0.135 0.000 2.326 261 c HN 0.730 nan 8.230 nan 0.000 0.517 262 V N 6.993 127.088 119.914 0.302 0.000 2.495 262 V HA 0.576 4.697 4.120 0.001 0.000 0.298 262 V C -0.260 175.978 176.094 0.240 0.000 1.031 262 V CA -0.411 62.078 62.300 0.315 0.000 0.871 262 V CB 1.786 33.883 31.823 0.456 0.000 0.988 262 V HN 0.669 nan 8.190 nan 0.000 0.432 263 V N 5.457 125.514 119.914 0.239 0.000 2.540 263 V HA 0.710 4.830 4.120 0.001 0.000 0.302 263 V C -0.244 175.915 176.094 0.108 0.000 1.035 263 V CA -0.488 61.881 62.300 0.115 0.000 0.873 263 V CB 2.001 33.900 31.823 0.126 0.000 0.992 263 V HN 0.785 nan 8.190 nan 0.000 0.428 264 V N 0.361 120.292 119.914 0.028 0.000 3.141 264 V HA 0.738 4.858 4.120 0.001 0.000 0.312 264 V C -0.245 175.871 176.094 0.036 0.000 1.157 264 V CA -0.955 61.390 62.300 0.076 0.000 1.041 264 V CB 1.927 33.832 31.823 0.135 0.000 1.071 264 V HN 0.765 nan 8.190 nan 0.000 0.441 265 D N -0.077 120.358 120.400 0.058 0.000 2.689 265 D HA -0.130 4.511 4.640 0.001 0.000 0.237 265 D C -0.063 176.262 176.300 0.042 0.000 1.148 265 D CA 0.946 54.968 54.000 0.036 0.000 0.656 265 D CB -1.095 39.718 40.800 0.021 0.000 1.050 265 D HN 0.685 nan 8.370 nan 0.000 0.426 266 V N 0.658 120.625 119.914 0.087 0.000 2.546 266 V HA 0.257 4.378 4.120 0.001 0.000 0.284 266 V C 1.259 177.454 176.094 0.168 0.000 1.050 266 V CA -0.380 61.994 62.300 0.124 0.000 0.981 266 V CB 1.764 33.694 31.823 0.177 0.000 0.990 266 V HN 0.418 nan 8.190 nan 0.000 0.474 267 S N 2.967 118.750 115.700 0.139 0.000 2.573 267 S HA -0.018 4.452 4.470 0.001 0.000 0.277 267 S C 1.123 175.879 174.600 0.261 0.000 1.346 267 S CA 0.243 58.526 58.200 0.139 0.000 1.034 267 S CB 0.408 63.663 63.200 0.092 0.000 0.879 267 S HN 0.819 nan 8.310 nan 0.000 0.528 268 H N 1.536 120.642 119.070 0.060 0.000 2.389 268 H HA 0.039 4.596 4.556 0.001 0.000 0.299 268 H C 1.933 177.385 175.328 0.206 0.000 1.081 268 H CA 2.375 58.474 56.048 0.085 0.000 1.345 268 H CB 0.005 29.738 29.762 -0.048 0.000 1.393 268 H HN 0.903 nan 8.280 nan 0.000 0.520 269 E N -0.419 119.839 120.200 0.095 0.000 2.166 269 E HA -0.038 4.313 4.350 0.001 0.000 0.192 269 E C -0.352 176.251 176.600 0.006 0.000 0.967 269 E CA 0.678 57.076 56.400 -0.004 0.000 0.840 269 E CB 0.418 30.125 29.700 0.012 0.000 0.795 269 E HN 0.604 nan 8.360 nan 0.000 0.470 270 D N -0.174 120.247 120.400 0.035 0.000 2.517 270 D HA 0.102 4.742 4.640 0.001 0.000 0.301 270 D C -2.008 174.302 176.300 0.017 0.000 1.202 270 D CA -1.785 52.221 54.000 0.010 0.000 0.910 270 D CB 1.268 42.068 40.800 0.000 0.000 1.021 270 D HN 0.039 nan 8.370 nan 0.000 0.499 271 P HA -0.016 nan 4.420 nan 0.000 0.220 271 P C 0.060 177.321 177.300 -0.064 0.000 1.154 271 P CA 0.155 63.254 63.100 -0.002 0.000 0.837 271 P CB 0.425 32.041 31.700 -0.140 0.000 0.815 272 E N 0.850 120.999 120.200 -0.086 0.000 3.197 272 E HA 0.032 4.382 4.350 0.001 0.000 0.251 272 E C 0.232 176.774 176.600 -0.096 0.000 0.912 272 E CA 0.134 56.483 56.400 -0.086 0.000 0.960 272 E CB 0.027 29.686 29.700 -0.068 0.000 0.897 272 E HN 0.076 nan 8.360 nan 0.000 0.550 273 V N 2.363 122.207 119.914 -0.118 0.000 2.459 273 V HA 0.435 4.556 4.120 0.001 0.000 0.295 273 V C -0.469 175.477 176.094 -0.247 0.000 1.029 273 V CA -0.803 61.364 62.300 -0.222 0.000 0.874 273 V CB 1.740 33.376 31.823 -0.312 0.000 0.985 273 V HN 0.572 nan 8.190 nan 0.000 0.438 274 K N 4.918 125.147 120.400 -0.286 0.000 2.138 274 K HA 0.590 4.911 4.320 0.001 0.000 0.263 274 K C -1.660 174.711 176.600 -0.382 0.000 0.965 274 K CA -0.632 55.532 56.287 -0.206 0.000 0.868 274 K CB 1.392 33.834 32.500 -0.097 0.000 1.083 274 K HN 0.714 nan 8.250 nan 0.000 0.443 275 F N 2.667 122.601 119.950 -0.027 0.000 2.426 275 F HA 0.338 4.866 4.527 0.001 0.000 0.348 275 F C -0.185 175.551 175.800 -0.108 0.000 1.124 275 F CA -0.804 57.140 58.000 -0.094 0.000 1.008 275 F CB 1.765 40.762 39.000 -0.005 0.000 1.139 275 F HN 0.547 nan 8.300 nan 0.000 0.452 276 N N 2.589 121.252 118.700 -0.062 0.000 2.361 276 N HA 0.479 5.220 4.740 0.001 0.000 0.302 276 N C -1.676 173.566 175.510 -0.447 0.000 1.074 276 N CA -0.544 52.394 53.050 -0.188 0.000 0.850 276 N CB 1.309 39.713 38.487 -0.139 0.000 1.228 276 N HN 0.452 nan 8.380 nan 0.000 0.491 277 W N 1.635 122.644 121.300 -0.486 0.000 2.761 277 W HA 0.514 5.175 4.660 0.001 0.000 0.340 277 W C -1.039 175.047 176.519 -0.722 0.000 1.072 277 W CA -0.413 56.706 57.345 -0.378 0.000 1.215 277 W CB 1.087 30.451 29.460 -0.161 0.000 1.420 277 W HN 0.379 nan 8.180 nan 0.000 0.519 278 Y N 1.105 121.567 120.300 0.270 0.000 2.470 278 Y HA 0.584 5.135 4.550 0.001 0.000 0.341 278 Y C -0.540 175.388 175.900 0.046 0.000 1.021 278 Y CA -1.461 56.703 58.100 0.107 0.000 1.025 278 Y CB 1.625 40.110 38.460 0.043 0.000 1.266 278 Y HN -0.055 nan 8.280 nan 0.000 0.448 279 V N 2.935 122.896 119.914 0.079 0.000 2.326 279 V HA 0.252 4.373 4.120 0.001 0.000 0.281 279 V C -0.723 175.316 176.094 -0.091 0.000 1.015 279 V CA -1.005 61.196 62.300 -0.165 0.000 0.823 279 V CB 0.958 32.645 31.823 -0.225 0.000 1.009 279 V HN 0.926 nan 8.190 nan 0.000 0.436 280 D N 4.541 124.876 120.400 -0.108 0.000 2.708 280 D HA -0.194 4.447 4.640 0.001 0.000 0.236 280 D C 1.352 177.640 176.300 -0.020 0.000 1.146 280 D CA 1.902 55.867 54.000 -0.059 0.000 0.662 280 D CB -1.138 39.626 40.800 -0.060 0.000 1.059 280 D HN 1.321 nan 8.370 nan 0.000 0.428 281 G N -2.652 106.151 108.800 0.006 0.000 2.241 281 G HA2 -0.310 3.650 3.960 0.001 0.000 0.244 281 G HA3 -0.310 3.650 3.960 0.001 0.000 0.244 281 G C 0.360 175.311 174.900 0.086 0.000 0.998 281 G CA 0.104 45.191 45.100 -0.023 0.000 0.621 281 G HN 0.667 nan 8.290 nan 0.000 0.519 282 V N 1.799 121.788 119.914 0.125 0.000 2.406 282 V HA 0.476 4.597 4.120 0.001 0.000 0.272 282 V C 0.699 176.901 176.094 0.181 0.000 1.043 282 V CA -0.518 61.866 62.300 0.140 0.000 0.915 282 V CB 1.618 33.481 31.823 0.067 0.000 0.988 282 V HN 0.433 nan 8.190 nan 0.000 0.466 283 E N 3.480 123.791 120.200 0.186 0.000 2.384 283 E HA 0.384 4.735 4.350 0.001 0.000 0.266 283 E C -0.569 175.838 176.600 -0.322 0.000 1.012 283 E CA -0.313 56.039 56.400 -0.080 0.000 0.901 283 E CB 1.277 30.933 29.700 -0.074 0.000 0.967 283 E HN 0.669 nan 8.360 nan 0.000 0.435 284 V N 2.263 121.918 119.914 -0.430 0.000 2.823 284 V HA 0.413 4.534 4.120 0.001 0.000 0.312 284 V C -0.160 175.636 176.094 -0.497 0.000 1.072 284 V CA -0.622 61.430 62.300 -0.413 0.000 0.937 284 V CB 1.887 33.640 31.823 -0.117 0.000 1.013 284 V HN 0.821 nan 8.190 nan 0.000 0.430 285 H N 3.140 122.219 119.070 0.015 0.000 2.662 285 H HA 0.256 4.813 4.556 0.001 0.000 0.268 285 H C 0.430 175.757 175.328 -0.002 0.000 1.152 285 H CA 0.425 56.485 56.048 0.021 0.000 1.072 285 H CB 0.336 30.111 29.762 0.021 0.000 1.660 285 H HN 0.896 nan 8.280 nan 0.000 0.584 286 N N 0.647 119.360 118.700 0.022 0.000 2.214 286 N HA 0.101 4.842 4.740 0.001 0.000 0.214 286 N C 0.523 175.965 175.510 -0.114 0.000 1.132 286 N CA -0.177 52.857 53.050 -0.027 0.000 0.856 286 N CB 0.635 39.101 38.487 -0.035 0.000 1.020 286 N HN 0.023 nan 8.380 nan 0.000 0.509 287 A N 1.429 124.148 122.820 -0.169 0.000 2.498 287 A HA 0.228 4.549 4.320 0.001 0.000 0.239 287 A C 0.168 177.687 177.584 -0.108 0.000 1.068 287 A CA 0.065 51.938 52.037 -0.274 0.000 0.766 287 A CB 0.379 19.173 19.000 -0.343 0.000 1.003 287 A HN 0.129 nan 8.150 nan 0.000 0.497 288 K N 2.996 123.319 120.400 -0.129 0.000 2.414 288 K HA 0.285 4.605 4.320 0.001 0.000 0.251 288 K C -0.448 176.117 176.600 -0.057 0.000 1.037 288 K CA -0.093 56.154 56.287 -0.067 0.000 0.980 288 K CB 0.809 33.266 32.500 -0.072 0.000 1.280 288 K HN 0.688 nan 8.250 nan 0.000 0.451 289 T N 2.143 116.688 114.554 -0.016 0.000 2.913 289 T HA 0.190 4.541 4.350 0.001 0.000 0.297 289 T C 0.403 175.113 174.700 0.016 0.000 1.029 289 T CA -0.126 61.966 62.100 -0.013 0.000 1.104 289 T CB 1.050 69.969 68.868 0.085 0.000 0.964 289 T HN 0.180 nan 8.240 nan 0.000 0.532 290 K N 2.888 123.302 120.400 0.023 0.000 2.110 290 K HA 0.393 4.713 4.320 0.001 0.000 0.263 290 K C -2.175 174.464 176.600 0.064 0.000 0.975 290 K CA -2.028 54.281 56.287 0.036 0.000 0.895 290 K CB 0.760 33.278 32.500 0.030 0.000 1.060 290 K HN 0.376 nan 8.250 nan 0.000 0.448 291 P HA -0.035 nan 4.420 nan 0.000 0.269 291 P C -0.981 176.356 177.300 0.063 0.000 1.215 291 P CA -0.114 63.015 63.100 0.048 0.000 0.780 291 P CB 0.387 32.105 31.700 0.031 0.000 0.898 292 R N 1.136 121.664 120.500 0.047 0.000 2.638 292 R HA 0.055 4.395 4.340 0.001 0.000 0.268 292 R C -0.444 175.935 176.300 0.132 0.000 1.006 292 R CA 0.354 56.500 56.100 0.075 0.000 1.088 292 R CB -0.297 29.968 30.300 -0.060 0.000 0.950 292 R HN 0.428 nan 8.270 nan 0.000 0.419 293 E N 2.045 122.357 120.200 0.188 0.000 2.092 293 E HA 0.055 4.406 4.350 0.001 0.000 0.271 293 E C -0.953 175.808 176.600 0.268 0.000 0.919 293 E CA -0.612 55.903 56.400 0.192 0.000 0.760 293 E CB 1.524 31.310 29.700 0.142 0.000 1.106 293 E HN 0.600 nan 8.360 nan 0.000 0.408 294 E N 3.431 123.813 120.200 0.304 0.000 2.360 294 E HA -0.033 4.318 4.350 0.001 0.000 0.269 294 E C 0.069 176.725 176.600 0.094 0.000 1.022 294 E CA -0.140 56.385 56.400 0.208 0.000 0.887 294 E CB 0.628 30.454 29.700 0.211 0.000 0.990 294 E HN 0.354 nan 8.360 nan 0.000 0.426 295 Q N 2.680 122.485 119.800 0.008 0.000 2.782 295 Q HA 0.084 4.425 4.340 0.001 0.000 0.186 295 Q C 0.167 176.247 176.000 0.134 0.000 1.106 295 Q CA -0.067 55.791 55.803 0.091 0.000 0.757 295 Q CB -0.034 28.733 28.738 0.049 0.000 3.979 295 Q HN 0.768 nan 8.270 nan 0.000 0.389 296 Y N 0.432 120.693 120.300 -0.065 0.000 2.682 296 Y HA 0.098 4.649 4.550 0.001 0.000 0.251 296 Y C 0.236 176.083 175.900 -0.089 0.000 1.172 296 Y CA -0.359 57.699 58.100 -0.069 0.000 1.186 296 Y CB 0.614 39.050 38.460 -0.040 0.000 1.216 296 Y HN 0.508 nan 8.280 nan 0.000 0.540 297 N N -1.445 117.236 118.700 -0.031 0.000 2.517 297 N HA 0.039 4.780 4.740 0.001 0.000 0.285 297 N C -0.171 175.224 175.510 -0.192 0.000 1.528 297 N CA 0.160 53.160 53.050 -0.084 0.000 0.892 297 N CB -0.488 37.980 38.487 -0.031 0.000 1.356 297 N HN 0.042 nan 8.380 nan 0.000 0.495 298 S N -1.736 113.765 115.700 -0.331 0.000 3.378 298 S HA -0.213 4.257 4.470 0.001 0.000 0.365 298 S C -0.203 174.127 174.600 -0.449 0.000 0.951 298 S CA 0.709 58.552 58.200 -0.595 0.000 1.274 298 S CB -2.484 60.194 63.200 -0.869 0.000 0.915 298 S HN 0.527 nan 8.310 nan 0.000 0.513 299 T N 1.418 115.743 114.554 -0.382 0.000 2.912 299 T HA 0.607 4.958 4.350 0.001 0.000 0.299 299 T C -0.818 173.699 174.700 -0.305 0.000 1.052 299 T CA -0.535 61.405 62.100 -0.268 0.000 0.996 299 T CB 0.784 69.598 68.868 -0.090 0.000 1.070 299 T HN 0.346 nan 8.240 nan 0.000 0.465 300 Y N 1.464 121.810 120.300 0.078 0.000 2.419 300 Y HA 0.673 5.224 4.550 0.001 0.000 0.328 300 Y C 0.677 176.627 175.900 0.083 0.000 1.162 300 Y CA -1.142 57.007 58.100 0.083 0.000 1.174 300 Y CB 1.099 39.608 38.460 0.082 0.000 1.228 300 Y HN 0.350 nan 8.280 nan 0.000 0.473 301 R N 1.512 122.170 120.500 0.264 0.000 2.476 301 R HA 0.741 5.082 4.340 0.001 0.000 0.305 301 R C -2.337 174.086 176.300 0.204 0.000 0.965 301 R CA -0.582 55.640 56.100 0.203 0.000 0.867 301 R CB 1.080 31.481 30.300 0.169 0.000 1.176 301 R HN 0.593 nan 8.270 nan 0.000 0.447 302 V N 5.420 125.465 119.914 0.219 0.000 2.409 302 V HA 0.322 4.442 4.120 0.001 0.000 0.290 302 V C -0.104 176.154 176.094 0.273 0.000 1.017 302 V CA -0.844 61.604 62.300 0.246 0.000 0.841 302 V CB 1.489 33.487 31.823 0.293 0.000 1.003 302 V HN 0.500 nan 8.190 nan 0.000 0.426 303 V N 3.235 123.243 119.914 0.157 0.000 2.743 303 V HA 0.682 4.803 4.120 0.001 0.000 0.301 303 V C 0.388 176.425 176.094 -0.094 0.000 1.057 303 V CA -0.112 62.233 62.300 0.074 0.000 1.006 303 V CB 1.901 33.762 31.823 0.064 0.000 1.024 303 V HN 0.877 nan 8.190 nan 0.000 0.473 304 S N 2.556 118.125 115.700 -0.219 0.000 2.677 304 S HA 0.635 5.106 4.470 0.001 0.000 0.283 304 S C -1.233 173.328 174.600 -0.065 0.000 1.159 304 S CA -0.471 57.537 58.200 -0.319 0.000 1.001 304 S CB 1.451 64.023 63.200 -1.047 0.000 1.032 304 S HN 0.459 nan 8.310 nan 0.000 0.487 305 V N 5.443 125.278 119.914 -0.131 0.000 2.417 305 V HA 0.603 4.724 4.120 0.001 0.000 0.291 305 V C -0.531 175.318 176.094 -0.408 0.000 1.024 305 V CA -0.780 61.401 62.300 -0.200 0.000 0.861 305 V CB 1.363 33.094 31.823 -0.153 0.000 0.985 305 V HN 0.792 nan 8.190 nan 0.000 0.436 306 L N 4.964 125.802 121.223 -0.642 0.000 2.298 306 L HA 0.590 4.931 4.340 0.001 0.000 0.284 306 L C 0.350 176.933 176.870 -0.479 0.000 1.013 306 L CA 0.456 54.830 54.840 -0.777 0.000 0.824 306 L CB 1.569 42.781 42.059 -1.412 0.000 1.221 306 L HN 0.692 nan 8.230 nan 0.000 0.418 307 T N 4.691 119.046 114.554 -0.331 0.000 2.916 307 T HA 0.474 4.825 4.350 0.001 0.000 0.303 307 T C -0.178 174.401 174.700 -0.202 0.000 1.025 307 T CA 0.129 62.084 62.100 -0.241 0.000 1.142 307 T CB 0.627 69.400 68.868 -0.158 0.000 0.947 307 T HN 0.597 nan 8.240 nan 0.000 0.544 308 V N 2.182 121.974 119.914 -0.202 0.000 2.823 308 V HA 0.618 4.739 4.120 0.001 0.000 0.312 308 V C -0.300 175.779 176.094 -0.026 0.000 1.072 308 V CA -1.332 60.905 62.300 -0.106 0.000 0.937 308 V CB 1.436 33.081 31.823 -0.297 0.000 1.013 308 V HN 0.726 nan 8.190 nan 0.000 0.430 309 L N 3.045 124.334 121.223 0.111 0.000 2.416 309 L HA 0.311 4.652 4.340 0.001 0.000 0.272 309 L C 1.585 178.576 176.870 0.200 0.000 1.161 309 L CA -0.228 54.715 54.840 0.171 0.000 0.845 309 L CB 0.445 42.604 42.059 0.166 0.000 1.119 309 L HN 0.865 nan 8.230 nan 0.000 0.464 310 H N 0.879 119.990 119.070 0.068 0.000 2.290 310 H HA -0.166 4.391 4.556 0.001 0.000 0.298 310 H C 1.810 177.224 175.328 0.143 0.000 1.087 310 H CA 1.755 57.852 56.048 0.082 0.000 1.291 310 H CB 0.032 29.828 29.762 0.057 0.000 1.369 310 H HN 0.556 nan 8.280 nan 0.000 0.492 311 Q N -0.082 119.880 119.800 0.270 0.000 2.291 311 Q HA -0.118 4.223 4.340 0.001 0.000 0.205 311 Q C 1.224 177.336 176.000 0.187 0.000 0.970 311 Q CA 0.865 56.788 55.803 0.199 0.000 0.876 311 Q CB 0.269 29.093 28.738 0.143 0.000 0.935 311 Q HN 0.509 nan 8.270 nan 0.000 0.455 312 D N -0.319 120.213 120.400 0.220 0.000 2.097 312 D HA -0.189 4.451 4.640 0.001 0.000 0.197 312 D C 1.296 177.772 176.300 0.294 0.000 0.984 312 D CA 0.692 54.831 54.000 0.231 0.000 0.826 312 D CB -0.383 40.581 40.800 0.273 0.000 0.973 312 D HN 0.404 nan 8.370 nan 0.000 0.460 313 W N 1.765 123.159 121.300 0.157 0.000 2.355 313 W HA -0.148 4.512 4.660 0.001 0.000 0.309 313 W C 1.818 178.381 176.519 0.073 0.000 1.206 313 W CA 0.803 58.221 57.345 0.123 0.000 1.284 313 W CB -0.353 29.096 29.460 -0.018 0.000 1.145 313 W HN -0.036 nan 8.180 nan 0.000 0.502 314 L N 1.045 122.379 121.223 0.185 0.000 2.191 314 L HA -0.232 4.109 4.340 0.001 0.000 0.212 314 L C 1.516 178.384 176.870 -0.004 0.000 1.103 314 L CA 1.125 55.999 54.840 0.057 0.000 0.769 314 L CB -0.939 41.184 42.059 0.108 0.000 0.908 314 L HN -0.066 nan 8.230 nan 0.000 0.438 315 N N 0.219 118.935 118.700 0.027 0.000 2.370 315 N HA 0.058 4.798 4.740 0.001 0.000 0.198 315 N C 1.227 176.715 175.510 -0.036 0.000 1.156 315 N CA 0.878 53.935 53.050 0.012 0.000 0.839 315 N CB 0.655 39.169 38.487 0.045 0.000 0.989 315 N HN 0.364 nan 8.380 nan 0.000 0.468 316 G N 0.645 109.375 108.800 -0.116 0.000 2.143 316 G HA2 -0.299 3.662 3.960 0.001 0.000 0.248 316 G HA3 -0.299 3.662 3.960 0.001 0.000 0.248 316 G C 0.097 174.927 174.900 -0.118 0.000 0.991 316 G CA -0.121 44.879 45.100 -0.167 0.000 0.689 316 G HN 0.282 nan 8.290 nan 0.000 0.522 317 K N 0.392 120.759 120.400 -0.056 0.000 2.380 317 K HA 0.278 4.598 4.320 0.001 0.000 0.267 317 K C 0.324 176.874 176.600 -0.084 0.000 0.990 317 K CA 0.208 56.451 56.287 -0.073 0.000 0.946 317 K CB 0.687 33.135 32.500 -0.087 0.000 0.937 317 K HN 0.427 nan 8.250 nan 0.000 0.491 318 E N 1.786 121.893 120.200 -0.155 0.000 2.166 318 E HA 0.175 4.526 4.350 0.001 0.000 0.275 318 E C -1.271 175.255 176.600 -0.124 0.000 0.941 318 E CA -0.528 55.845 56.400 -0.044 0.000 0.784 318 E CB 0.936 30.624 29.700 -0.021 0.000 1.115 318 E HN 0.318 nan 8.360 nan 0.000 0.399 319 Y N 1.997 122.420 120.300 0.204 0.000 2.356 319 Y HA 0.262 4.812 4.550 0.001 0.000 0.334 319 Y C 0.182 176.257 175.900 0.292 0.000 0.958 319 Y CA -0.634 57.648 58.100 0.303 0.000 1.196 319 Y CB 1.295 39.987 38.460 0.386 0.000 1.137 319 Y HN 0.244 nan 8.280 nan 0.000 0.485 320 K N 3.065 123.693 120.400 0.380 0.000 2.235 320 K HA 0.555 4.875 4.320 0.001 0.000 0.266 320 K C -1.249 175.441 176.600 0.151 0.000 0.980 320 K CA -0.522 55.922 56.287 0.263 0.000 0.849 320 K CB 0.894 33.540 32.500 0.242 0.000 1.098 320 K HN 0.772 nan 8.250 nan 0.000 0.445 321 c N 5.105 123.636 118.600 -0.115 0.000 2.281 321 c HA 0.463 5.033 4.570 0.001 0.000 0.325 321 c C -0.735 173.216 174.090 -0.232 0.000 1.282 321 c CA -0.639 55.356 56.329 -0.557 0.000 1.640 321 c CB -0.301 41.809 42.510 -0.666 0.000 2.288 321 c HN 0.922 nan 8.230 nan 0.000 0.507 322 K N 5.343 125.620 120.400 -0.204 0.000 2.394 322 K HA 0.678 4.998 4.320 0.001 0.000 0.260 322 K C -1.448 175.061 176.600 -0.151 0.000 0.967 322 K CA -0.426 55.815 56.287 -0.076 0.000 0.855 322 K CB 1.237 33.795 32.500 0.097 0.000 1.101 322 K HN 0.607 nan 8.250 nan 0.000 0.433 323 V N 3.954 123.761 119.914 -0.178 0.000 2.384 323 V HA 0.314 4.435 4.120 0.001 0.000 0.287 323 V C -0.364 175.593 176.094 -0.228 0.000 1.020 323 V CA -0.698 61.415 62.300 -0.312 0.000 0.850 323 V CB 1.339 32.969 31.823 -0.322 0.000 0.987 323 V HN 0.936 nan 8.190 nan 0.000 0.436 324 S N 4.470 120.028 115.700 -0.236 0.000 2.638 324 S HA 0.746 5.217 4.470 0.001 0.000 0.298 324 S C -0.612 173.892 174.600 -0.161 0.000 1.111 324 S CA -0.808 57.299 58.200 -0.155 0.000 1.027 324 S CB 2.257 65.393 63.200 -0.107 0.000 1.064 324 S HN 0.779 nan 8.310 nan 0.000 0.525 325 N N -0.276 118.359 118.700 -0.109 0.000 2.815 325 N HA 0.115 4.856 4.740 0.001 0.000 0.253 325 N C -0.105 175.370 175.510 -0.058 0.000 1.202 325 N CA -0.451 52.546 53.050 -0.088 0.000 0.925 325 N CB 1.816 40.251 38.487 -0.088 0.000 1.622 325 N HN 0.695 nan 8.380 nan 0.000 0.497 326 K N 1.476 121.850 120.400 -0.044 0.000 2.147 326 K HA 0.009 4.330 4.320 0.001 0.000 0.205 326 K C 1.328 177.913 176.600 -0.025 0.000 1.049 326 K CA 1.539 57.807 56.287 -0.031 0.000 0.936 326 K CB -0.087 32.398 32.500 -0.025 0.000 0.722 326 K HN 0.538 nan 8.250 nan 0.000 0.446 327 A N 0.939 123.746 122.820 -0.022 0.000 2.235 327 A HA 0.143 4.464 4.320 0.001 0.000 0.208 327 A C 0.667 178.237 177.584 -0.023 0.000 1.172 327 A CA 0.085 52.112 52.037 -0.016 0.000 0.786 327 A CB -0.087 18.910 19.000 -0.005 0.000 0.804 327 A HN 0.185 nan 8.150 nan 0.000 0.479 328 L N -0.057 121.146 121.223 -0.034 0.000 2.360 328 L HA 0.311 4.652 4.340 0.001 0.000 0.271 328 L C -1.041 175.810 176.870 -0.032 0.000 1.057 328 L CA -1.870 52.947 54.840 -0.037 0.000 0.803 328 L CB 1.780 43.807 42.059 -0.052 0.000 1.207 328 L HN 0.100 nan 8.230 nan 0.000 0.445 329 P HA 0.070 nan 4.420 nan 0.000 0.215 329 P C -0.250 177.033 177.300 -0.028 0.000 1.157 329 P CA 0.451 63.536 63.100 -0.025 0.000 0.869 329 P CB 0.405 32.092 31.700 -0.021 0.000 0.781 330 A N 0.613 123.414 122.820 -0.031 0.000 2.337 330 A HA 0.665 4.986 4.320 0.001 0.000 0.329 330 A C -2.653 174.905 177.584 -0.044 0.000 1.146 330 A CA -1.846 50.171 52.037 -0.034 0.000 0.800 330 A CB 0.138 19.120 19.000 -0.031 0.000 1.220 330 A HN -0.017 nan 8.150 nan 0.000 0.472 331 P HA 0.219 nan 4.420 nan 0.000 0.271 331 P C -0.371 176.893 177.300 -0.060 0.000 1.216 331 P CA -0.011 63.053 63.100 -0.060 0.000 0.776 331 P CB 0.488 32.157 31.700 -0.052 0.000 0.881 332 I N 2.228 122.752 120.570 -0.077 0.000 2.395 332 I HA 0.160 4.331 4.170 0.001 0.000 0.289 332 I C -0.095 175.980 176.117 -0.071 0.000 1.023 332 I CA -0.224 61.032 61.300 -0.074 0.000 1.350 332 I CB 0.469 38.415 38.000 -0.091 0.000 1.409 332 I HN 0.324 nan 8.210 nan 0.000 0.507 333 E N 7.334 127.502 120.200 -0.054 0.000 2.222 333 E HA 0.474 4.824 4.350 0.001 0.000 0.267 333 E C -1.281 175.298 176.600 -0.034 0.000 0.884 333 E CA -1.113 55.262 56.400 -0.041 0.000 0.764 333 E CB 1.941 31.622 29.700 -0.031 0.000 1.169 333 E HN 0.331 nan 8.360 nan 0.000 0.413 334 K N 1.567 121.950 120.400 -0.028 0.000 2.371 334 K HA 0.530 4.851 4.320 0.001 0.000 0.251 334 K C -0.777 175.846 176.600 0.038 0.000 0.934 334 K CA -0.661 55.624 56.287 -0.004 0.000 0.798 334 K CB 2.348 34.837 32.500 -0.018 0.000 1.204 334 K HN 0.423 nan 8.250 nan 0.000 0.427 335 T N 1.905 116.495 114.554 0.059 0.000 2.887 335 T HA 0.689 5.040 4.350 0.001 0.000 0.288 335 T C -0.823 173.956 174.700 0.131 0.000 1.021 335 T CA -0.541 61.621 62.100 0.104 0.000 1.000 335 T CB 1.260 70.170 68.868 0.069 0.000 1.034 335 T HN 0.446 nan 8.240 nan 0.000 0.467 336 I N 2.182 122.877 120.570 0.208 0.000 2.841 336 I HA 0.637 4.808 4.170 0.001 0.000 0.298 336 I C -1.176 175.100 176.117 0.265 0.000 1.304 336 I CA 0.099 61.542 61.300 0.238 0.000 1.019 336 I CB 2.096 40.273 38.000 0.296 0.000 1.282 336 I HN 0.830 nan 8.210 nan 0.000 0.432 337 S N 4.643 120.406 115.700 0.104 0.000 2.587 337 S HA 0.508 4.978 4.470 0.001 0.000 0.269 337 S C -1.020 173.309 174.600 -0.451 0.000 1.154 337 S CA -1.087 56.979 58.200 -0.224 0.000 0.824 337 S CB 1.347 64.463 63.200 -0.139 0.000 1.118 337 S HN 0.745 nan 8.310 nan 0.000 0.462 338 K N 0.726 120.527 120.400 -0.998 0.000 2.469 338 K HA 0.421 4.741 4.320 0.001 0.000 0.274 338 K C 0.501 176.962 176.600 -0.233 0.000 0.983 338 K CA 0.120 56.002 56.287 -0.674 0.000 0.974 338 K CB 0.199 32.145 32.500 -0.923 0.000 0.913 338 K HN 0.916 nan 8.250 nan 0.000 0.493 339 A N 4.225 126.998 122.820 -0.078 0.000 2.548 339 A HA 0.022 4.343 4.320 0.001 0.000 0.247 339 A C -0.267 177.321 177.584 0.007 0.000 1.067 339 A CA 0.330 52.360 52.037 -0.012 0.000 0.757 339 A CB 0.027 19.026 19.000 -0.003 0.000 0.996 339 A HN 0.769 nan 8.150 nan 0.000 0.504 340 K N 0.987 121.416 120.400 0.049 0.000 2.118 340 K HA 0.603 4.924 4.320 0.001 0.000 0.240 340 K C 0.499 177.232 176.600 0.222 0.000 1.035 340 K CA 0.597 56.935 56.287 0.085 0.000 0.899 340 K CB 0.658 33.193 32.500 0.058 0.000 1.085 340 K HN 1.501 nan 8.250 nan 0.000 0.498 341 G N 0.488 109.407 108.800 0.199 0.000 2.592 341 G HA2 -0.154 3.807 3.960 0.001 0.000 0.685 341 G HA3 -0.154 3.807 3.960 0.001 0.000 0.685 341 G C -1.369 173.646 174.900 0.191 0.000 1.278 341 G CA -0.954 44.288 45.100 0.236 0.000 0.822 341 G HN 0.495 nan 8.290 nan 0.000 0.652 342 Q N 1.144 120.962 119.800 0.031 0.000 2.255 342 Q HA 0.318 4.659 4.340 0.001 0.000 0.280 342 Q C -1.854 174.233 176.000 0.145 0.000 1.068 342 Q CA -1.081 54.749 55.803 0.045 0.000 0.911 342 Q CB 0.445 29.162 28.738 -0.035 0.000 1.157 342 Q HN 0.342 nan 8.270 nan 0.000 0.380 343 P HA 0.065 nan 4.420 nan 0.000 0.269 343 P C -1.228 176.217 177.300 0.241 0.000 1.209 343 P CA 0.281 63.556 63.100 0.293 0.000 0.776 343 P CB 0.690 32.530 31.700 0.233 0.000 0.876 344 R N 1.052 121.733 120.500 0.301 0.000 2.574 344 R HA 0.273 4.614 4.340 0.001 0.000 0.288 344 R C -0.457 175.944 176.300 0.168 0.000 1.004 344 R CA -0.821 55.394 56.100 0.193 0.000 0.895 344 R CB 2.051 32.445 30.300 0.157 0.000 1.191 344 R HN 0.473 nan 8.270 nan 0.000 0.444 345 E N 4.862 125.130 120.200 0.113 0.000 2.324 345 E HA 0.108 4.459 4.350 0.001 0.000 0.271 345 E C -1.943 174.663 176.600 0.010 0.000 1.028 345 E CA -1.778 54.662 56.400 0.067 0.000 0.890 345 E CB 0.713 30.452 29.700 0.065 0.000 1.004 345 E HN 0.184 nan 8.360 nan 0.000 0.431 346 P HA -0.001 nan 4.420 nan 0.000 0.269 346 P C -1.085 176.149 177.300 -0.111 0.000 1.209 346 P CA 0.017 63.081 63.100 -0.060 0.000 0.776 346 P CB 0.746 32.304 31.700 -0.237 0.000 0.876 347 Q N 0.869 120.585 119.800 -0.140 0.000 2.256 347 Q HA 0.499 4.840 4.340 0.001 0.000 0.257 347 Q C -0.829 174.828 176.000 -0.572 0.000 0.936 347 Q CA -0.621 54.975 55.803 -0.345 0.000 0.903 347 Q CB 1.580 30.137 28.738 -0.301 0.000 1.263 347 Q HN 0.180 nan 8.270 nan 0.000 0.440 348 V N 3.783 123.266 119.914 -0.718 0.000 2.540 348 V HA 0.532 4.653 4.120 0.001 0.000 0.302 348 V C -1.386 174.327 176.094 -0.636 0.000 1.035 348 V CA -0.790 61.170 62.300 -0.568 0.000 0.873 348 V CB 0.997 32.606 31.823 -0.357 0.000 0.992 348 V HN 0.625 nan 8.190 nan 0.000 0.428 349 Y N 1.498 121.764 120.300 -0.056 0.000 2.361 349 Y HA 0.527 5.078 4.550 0.001 0.000 0.328 349 Y C 0.488 176.396 175.900 0.015 0.000 1.044 349 Y CA -1.142 56.950 58.100 -0.014 0.000 1.085 349 Y CB 2.027 40.489 38.460 0.002 0.000 1.194 349 Y HN 0.697 nan 8.280 nan 0.000 0.438 350 T N 2.133 116.805 114.554 0.197 0.000 2.817 350 T HA 0.782 5.132 4.350 0.001 0.000 0.293 350 T C -0.513 174.316 174.700 0.216 0.000 0.964 350 T CA -0.657 61.566 62.100 0.204 0.000 1.085 350 T CB 0.615 69.608 68.868 0.208 0.000 0.921 350 T HN 0.476 nan 8.240 nan 0.000 0.502 351 L N 4.749 126.100 121.223 0.215 0.000 2.356 351 L HA 0.520 4.860 4.340 0.001 0.000 0.277 351 L C -2.166 174.759 176.870 0.093 0.000 0.996 351 L CA -2.558 52.374 54.840 0.154 0.000 0.822 351 L CB 2.067 44.217 42.059 0.151 0.000 1.256 351 L HN 0.454 nan 8.230 nan 0.000 0.413 352 P HA 0.265 nan 4.420 nan 0.000 0.277 352 P C -2.697 174.518 177.300 -0.142 0.000 1.276 352 P CA -1.538 61.536 63.100 -0.043 0.000 0.788 352 P CB -0.427 31.399 31.700 0.210 0.000 1.114 353 P HA 0.041 nan 4.420 nan 0.000 0.275 353 P C 0.224 177.470 177.300 -0.090 0.000 1.227 353 P CA 0.071 63.027 63.100 -0.241 0.000 0.781 353 P CB 0.286 31.753 31.700 -0.389 0.000 0.906 354 S N 2.227 117.887 115.700 -0.065 0.000 2.558 354 S HA -0.056 4.415 4.470 0.001 0.000 0.287 354 S C 1.547 176.140 174.600 -0.011 0.000 1.321 354 S CA -0.194 57.991 58.200 -0.025 0.000 1.048 354 S CB -0.001 63.181 63.200 -0.030 0.000 0.844 354 S HN 0.435 nan 8.310 nan 0.000 0.512 355 R N 1.674 122.183 120.500 0.015 0.000 2.193 355 R HA -0.093 4.248 4.340 0.001 0.000 0.229 355 R C 0.665 176.973 176.300 0.012 0.000 1.110 355 R CA 1.590 57.707 56.100 0.028 0.000 0.988 355 R CB -0.376 29.945 30.300 0.036 0.000 0.871 355 R HN 0.704 nan 8.270 nan 0.000 0.458 356 D N 0.031 120.430 120.400 -0.001 0.000 2.310 356 D HA -0.149 4.492 4.640 0.001 0.000 0.212 356 D C 1.367 177.657 176.300 -0.017 0.000 0.965 356 D CA 0.897 54.893 54.000 -0.008 0.000 0.879 356 D CB 0.040 40.833 40.800 -0.012 0.000 0.921 356 D HN 0.429 nan 8.370 nan 0.000 0.510 357 E N -0.009 120.174 120.200 -0.029 0.000 2.385 357 E HA 0.028 4.379 4.350 0.001 0.000 0.194 357 E C 1.713 178.294 176.600 -0.033 0.000 1.013 357 E CA -0.064 56.308 56.400 -0.046 0.000 0.866 357 E CB 0.142 29.792 29.700 -0.083 0.000 0.832 357 E HN 0.225 nan 8.360 nan 0.000 0.500 358 L N 0.852 122.072 121.223 -0.006 0.000 2.549 358 L HA -0.051 4.289 4.340 0.001 0.000 0.229 358 L C 2.184 179.065 176.870 0.019 0.000 1.158 358 L CA 1.172 56.025 54.840 0.022 0.000 0.842 358 L CB -0.472 41.623 42.059 0.060 0.000 0.952 358 L HN 0.219 nan 8.230 nan 0.000 0.452 359 T N -3.911 110.647 114.554 0.006 0.000 3.148 359 T HA 0.070 4.421 4.350 0.001 0.000 0.253 359 T C 0.743 175.441 174.700 -0.002 0.000 1.134 359 T CA -0.059 62.043 62.100 0.005 0.000 1.051 359 T CB -0.039 68.830 68.868 0.001 0.000 0.959 359 T HN 0.140 nan 8.240 nan 0.000 0.525 360 K N 1.207 121.601 120.400 -0.010 0.000 2.166 360 K HA 0.406 4.726 4.320 0.001 0.000 0.245 360 K C 0.442 177.034 176.600 -0.013 0.000 0.967 360 K CA -0.948 55.328 56.287 -0.017 0.000 0.863 360 K CB 1.001 33.481 32.500 -0.033 0.000 1.107 360 K HN -0.146 nan 8.250 nan 0.000 0.436 361 N N 1.178 119.870 118.700 -0.014 0.000 2.104 361 N HA -0.159 4.581 4.740 0.001 0.000 0.190 361 N C 0.012 175.511 175.510 -0.018 0.000 1.024 361 N CA 1.438 54.483 53.050 -0.009 0.000 0.853 361 N CB 0.223 38.703 38.487 -0.011 0.000 1.008 361 N HN 0.501 nan 8.380 nan 0.000 0.424 362 Q N 0.354 120.129 119.800 -0.041 0.000 2.345 362 Q HA 0.534 4.874 4.340 0.001 0.000 0.268 362 Q C -0.566 175.369 176.000 -0.108 0.000 1.054 362 Q CA -0.751 55.010 55.803 -0.070 0.000 0.835 362 Q CB 3.110 31.803 28.738 -0.075 0.000 1.339 362 Q HN -0.014 nan 8.270 nan 0.000 0.447 363 V N -1.756 118.058 119.914 -0.168 0.000 3.046 363 V HA 0.736 4.856 4.120 0.001 0.000 0.316 363 V C -0.466 175.432 176.094 -0.326 0.000 1.104 363 V CA -0.774 61.376 62.300 -0.249 0.000 1.006 363 V CB 2.097 33.718 31.823 -0.336 0.000 1.058 363 V HN 0.690 nan 8.190 nan 0.000 0.440 364 S N 2.872 118.367 115.700 -0.342 0.000 2.449 364 S HA 0.774 5.245 4.470 0.001 0.000 0.310 364 S C -0.825 173.516 174.600 -0.432 0.000 1.096 364 S CA -0.401 57.599 58.200 -0.333 0.000 1.095 364 S CB 1.018 64.091 63.200 -0.212 0.000 1.007 364 S HN 0.583 nan 8.310 nan 0.000 0.474 365 L N 3.127 124.039 121.223 -0.517 0.000 2.307 365 L HA 0.571 4.912 4.340 0.001 0.000 0.284 365 L C 0.356 177.085 176.870 -0.234 0.000 1.023 365 L CA 0.066 54.607 54.840 -0.499 0.000 0.810 365 L CB 1.408 43.008 42.059 -0.766 0.000 1.231 365 L HN 0.577 nan 8.230 nan 0.000 0.423 366 T N 1.555 116.159 114.554 0.083 0.000 2.841 366 T HA 0.374 4.725 4.350 0.001 0.000 0.283 366 T C -0.960 174.020 174.700 0.466 0.000 1.000 366 T CA -0.351 61.927 62.100 0.298 0.000 0.977 366 T CB 1.442 70.435 68.868 0.209 0.000 0.979 366 T HN 0.603 nan 8.240 nan 0.000 0.446 367 c N 5.104 124.004 118.600 0.500 0.000 2.301 367 c HA 0.743 5.314 4.570 0.001 0.000 0.323 367 c C -0.433 173.744 174.090 0.145 0.000 1.265 367 c CA -0.894 55.559 56.329 0.206 0.000 1.503 367 c CB -0.965 41.467 42.510 -0.131 0.000 2.195 367 c HN 0.853 nan 8.230 nan 0.000 0.477 368 L N 7.536 128.799 121.223 0.067 0.000 2.289 368 L HA 0.768 5.109 4.340 0.001 0.000 0.285 368 L C -0.692 176.107 176.870 -0.117 0.000 1.049 368 L CA 0.265 55.004 54.840 -0.168 0.000 0.804 368 L CB 1.480 43.467 42.059 -0.120 0.000 1.195 368 L HN 0.500 nan 8.230 nan 0.000 0.428 369 V N 5.877 125.729 119.914 -0.104 0.000 2.409 369 V HA 0.562 4.683 4.120 0.001 0.000 0.290 369 V C -0.341 175.879 176.094 0.209 0.000 1.017 369 V CA -0.672 61.604 62.300 -0.040 0.000 0.841 369 V CB 1.239 32.986 31.823 -0.128 0.000 1.003 369 V HN 0.894 nan 8.190 nan 0.000 0.426 370 K N 2.314 122.817 120.400 0.170 0.000 2.433 370 K HA 0.869 5.190 4.320 0.001 0.000 0.252 370 K C 0.607 177.320 176.600 0.188 0.000 1.015 370 K CA -0.303 56.126 56.287 0.237 0.000 0.860 370 K CB 2.124 34.695 32.500 0.118 0.000 1.359 370 K HN 0.986 nan 8.250 nan 0.000 0.452 371 G N 0.414 109.283 108.800 0.115 0.000 2.148 371 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 371 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 371 G C -0.283 174.684 174.900 0.112 0.000 0.981 371 G CA 0.607 45.751 45.100 0.073 0.000 0.670 371 G HN 0.695 nan 8.290 nan 0.000 0.528 372 F N -0.828 119.144 119.950 0.037 0.000 2.379 372 F HA 0.839 5.367 4.527 0.002 0.000 0.332 372 F C -0.218 175.723 175.800 0.234 0.000 1.096 372 F CA -2.150 55.827 58.000 -0.039 0.000 1.105 372 F CB 1.036 39.825 39.000 -0.352 0.000 1.189 372 F HN 0.107 nan 8.300 nan 0.000 0.515 373 Y N 3.434 123.911 120.300 0.295 0.000 2.482 373 Y HA 0.482 5.032 4.550 0.001 0.000 0.334 373 Y C -2.803 173.397 175.900 0.500 0.000 1.091 373 Y CA -2.349 55.979 58.100 0.381 0.000 1.027 373 Y CB 2.513 41.084 38.460 0.184 0.000 1.306 373 Y HN 0.480 nan 8.280 nan 0.000 0.446 374 P HA 0.164 nan 4.420 nan 0.000 0.289 374 P C 0.219 177.567 177.300 0.081 0.000 1.299 374 P CA -0.006 62.880 63.100 -0.357 0.000 0.766 374 P CB 0.827 32.376 31.700 -0.252 0.000 1.226 375 S N -2.546 113.015 115.700 -0.232 0.000 2.515 375 S HA -0.043 4.428 4.470 0.001 0.000 0.231 375 S C 0.416 175.032 174.600 0.028 0.000 0.987 375 S CA 0.372 58.393 58.200 -0.299 0.000 0.936 375 S CB -1.043 61.505 63.200 -1.087 0.000 0.766 375 S HN 0.307 nan 8.310 nan 0.000 0.528 376 D N 1.785 122.184 120.400 -0.003 0.000 2.412 376 D HA 0.376 5.016 4.640 0.001 0.000 0.257 376 D C -0.323 175.973 176.300 -0.006 0.000 1.217 376 D CA 0.634 54.623 54.000 -0.019 0.000 0.897 376 D CB 0.632 41.413 40.800 -0.032 0.000 1.132 376 D HN 0.426 nan 8.370 nan 0.000 0.493 377 I N 0.308 120.858 120.570 -0.034 0.000 2.947 377 I HA 0.454 4.625 4.170 0.001 0.000 0.301 377 I C -1.812 174.252 176.117 -0.088 0.000 1.453 377 I CA -0.642 60.612 61.300 -0.076 0.000 0.984 377 I CB 1.847 39.703 38.000 -0.241 0.000 1.333 377 I HN 0.346 nan 8.210 nan 0.000 0.475 378 A N 5.699 128.465 122.820 -0.091 0.000 2.343 378 A HA 0.823 5.143 4.320 0.001 0.000 0.308 378 A C -1.728 175.797 177.584 -0.099 0.000 1.092 378 A CA -0.449 51.551 52.037 -0.061 0.000 0.751 378 A CB 1.619 20.602 19.000 -0.027 0.000 1.203 378 A HN 0.378 nan 8.150 nan 0.000 0.452 379 V N 2.370 122.234 119.914 -0.083 0.000 2.588 379 V HA 0.625 4.746 4.120 0.001 0.000 0.304 379 V C -0.372 175.634 176.094 -0.146 0.000 1.042 379 V CA -0.433 61.767 62.300 -0.168 0.000 0.877 379 V CB 1.661 33.367 31.823 -0.195 0.000 0.996 379 V HN 1.018 nan 8.190 nan 0.000 0.425 380 E N 2.456 122.476 120.200 -0.300 0.000 2.390 380 E HA 0.493 4.844 4.350 0.001 0.000 0.277 380 E C -1.913 174.429 176.600 -0.430 0.000 0.939 380 E CA -0.682 55.560 56.400 -0.264 0.000 0.769 380 E CB 2.730 32.438 29.700 0.014 0.000 1.251 380 E HN 0.584 nan 8.360 nan 0.000 0.450 381 W N 1.520 122.534 121.300 -0.476 0.000 2.689 381 W HA 0.388 5.048 4.660 0.001 0.000 0.340 381 W C -0.054 176.462 176.519 -0.006 0.000 1.060 381 W CA -0.212 56.987 57.345 -0.244 0.000 1.218 381 W CB 1.647 30.903 29.460 -0.340 0.000 1.410 381 W HN 0.456 nan 8.180 nan 0.000 0.528 382 E N 0.248 120.662 120.200 0.356 0.000 2.445 382 E HA 0.737 5.088 4.350 0.001 0.000 0.279 382 E C -1.621 175.121 176.600 0.237 0.000 1.018 382 E CA -1.162 55.394 56.400 0.260 0.000 0.816 382 E CB 1.996 31.794 29.700 0.163 0.000 1.356 382 E HN 0.121 nan 8.360 nan 0.000 0.462 383 S N 0.336 116.106 115.700 0.117 0.000 2.562 383 S HA 0.348 4.818 4.470 0.001 0.000 0.274 383 S C -1.127 173.450 174.600 -0.039 0.000 1.160 383 S CA -0.423 57.751 58.200 -0.043 0.000 0.933 383 S CB 0.465 63.516 63.200 -0.248 0.000 1.100 383 S HN 0.683 nan 8.310 nan 0.000 0.468 384 N N 2.337 121.002 118.700 -0.059 0.000 2.735 384 N HA -0.166 4.575 4.740 0.001 0.000 0.248 384 N C 0.642 176.151 175.510 -0.003 0.000 1.083 384 N CA 1.673 54.703 53.050 -0.035 0.000 0.703 384 N CB -1.689 36.772 38.487 -0.044 0.000 1.005 384 N HN 1.689 nan 8.380 nan 0.000 0.550 385 G N -0.941 107.867 108.800 0.013 0.000 2.341 385 G HA2 -0.333 3.628 3.960 0.001 0.000 0.292 385 G HA3 -0.333 3.628 3.960 0.001 0.000 0.292 385 G C -0.302 174.617 174.900 0.032 0.000 1.021 385 G CA 0.682 45.796 45.100 0.024 0.000 0.905 385 G HN 0.534 nan 8.290 nan 0.000 0.508 386 Q N -0.818 119.009 119.800 0.046 0.000 2.372 386 Q HA 0.376 4.717 4.340 0.001 0.000 0.273 386 Q C -2.676 173.381 176.000 0.096 0.000 1.078 386 Q CA -1.847 53.991 55.803 0.059 0.000 0.806 386 Q CB 2.882 31.651 28.738 0.051 0.000 1.332 386 Q HN 0.127 nan 8.270 nan 0.000 0.435 387 P HA 0.036 nan 4.420 nan 0.000 0.268 387 P C -0.657 176.760 177.300 0.196 0.000 1.205 387 P CA 0.047 63.245 63.100 0.163 0.000 0.771 387 P CB 0.675 32.468 31.700 0.155 0.000 0.858 388 E N 2.773 123.139 120.200 0.277 0.000 2.073 388 E HA 0.224 4.575 4.350 0.001 0.000 0.269 388 E C -0.680 176.157 176.600 0.396 0.000 0.917 388 E CA -0.315 56.263 56.400 0.296 0.000 0.757 388 E CB 0.503 30.411 29.700 0.347 0.000 1.111 388 E HN 0.287 nan 8.360 nan 0.000 0.410 389 N N 2.924 121.778 118.700 0.257 0.000 2.851 389 N HA 0.115 4.856 4.740 0.001 0.000 0.248 389 N C -0.638 174.899 175.510 0.045 0.000 1.221 389 N CA -0.403 52.745 53.050 0.163 0.000 0.847 389 N CB 0.382 38.897 38.487 0.047 0.000 1.150 389 N HN 0.206 nan 8.380 nan 0.000 0.507 390 N N 1.874 120.615 118.700 0.069 0.000 2.703 390 N HA 0.086 4.827 4.740 0.001 0.000 0.283 390 N C -1.708 173.803 175.510 0.001 0.000 1.851 390 N CA -0.478 52.559 53.050 -0.023 0.000 0.826 390 N CB 0.101 38.571 38.487 -0.029 0.000 1.239 390 N HN 0.393 nan 8.380 nan 0.000 0.495 391 Y N -0.926 119.347 120.300 -0.046 0.000 2.545 391 Y HA 0.724 5.275 4.550 0.001 0.000 0.348 391 Y C -1.078 174.840 175.900 0.030 0.000 1.002 391 Y CA -0.964 57.111 58.100 -0.043 0.000 1.039 391 Y CB 1.498 39.948 38.460 -0.016 0.000 1.271 391 Y HN -0.166 nan 8.280 nan 0.000 0.467 392 K N 2.139 122.661 120.400 0.202 0.000 2.464 392 K HA 0.821 5.142 4.320 0.001 0.000 0.253 392 K C -1.336 175.411 176.600 0.245 0.000 0.933 392 K CA -1.079 55.296 56.287 0.147 0.000 0.801 392 K CB 2.802 35.329 32.500 0.045 0.000 1.271 392 K HN 0.942 nan 8.250 nan 0.000 0.430 393 A N 1.132 124.086 122.820 0.223 0.000 2.320 393 A HA 0.598 4.919 4.320 0.001 0.000 0.334 393 A C 0.086 177.751 177.584 0.136 0.000 1.147 393 A CA -0.569 51.595 52.037 0.211 0.000 0.820 393 A CB 0.904 20.027 19.000 0.206 0.000 1.218 393 A HN 0.741 nan 8.150 nan 0.000 0.482 394 T N -0.006 114.635 114.554 0.144 0.000 2.868 394 T HA 0.566 4.916 4.350 0.001 0.000 0.292 394 T C -2.375 172.356 174.700 0.052 0.000 1.028 394 T CA -1.289 60.868 62.100 0.094 0.000 1.059 394 T CB 0.247 69.187 68.868 0.121 0.000 0.991 394 T HN 0.377 nan 8.240 nan 0.000 0.531 395 P HA 0.275 nan 4.420 nan 0.000 0.271 395 P C -2.529 174.737 177.300 -0.056 0.000 1.233 395 P CA -1.228 61.859 63.100 -0.021 0.000 0.789 395 P CB -0.794 30.887 31.700 -0.031 0.000 0.951 396 P HA 0.100 nan 4.420 nan 0.000 0.271 396 P C -0.874 176.342 177.300 -0.140 0.000 1.218 396 P CA 0.314 63.340 63.100 -0.122 0.000 0.780 396 P CB 0.414 31.930 31.700 -0.308 0.000 0.901 397 V N 3.764 123.545 119.914 -0.223 0.000 2.656 397 V HA 0.221 4.341 4.120 0.001 0.000 0.307 397 V C -0.121 176.025 176.094 0.086 0.000 1.051 397 V CA -0.945 61.255 62.300 -0.167 0.000 0.893 397 V CB 1.980 33.477 31.823 -0.543 0.000 0.999 397 V HN 0.360 nan 8.190 nan 0.000 0.426 398 L N 4.244 125.563 121.223 0.159 0.000 2.418 398 L HA 0.350 4.691 4.340 0.001 0.000 0.274 398 L C 0.219 177.123 176.870 0.056 0.000 1.135 398 L CA 0.740 55.541 54.840 -0.067 0.000 0.870 398 L CB 0.241 42.262 42.059 -0.064 0.000 1.154 398 L HN 0.702 nan 8.230 nan 0.000 0.462 399 D N 1.339 121.764 120.400 0.042 0.000 2.451 399 D HA 0.169 4.810 4.640 0.001 0.000 0.259 399 D C 0.604 176.907 176.300 0.006 0.000 1.201 399 D CA 0.218 54.295 54.000 0.128 0.000 1.028 399 D CB 1.628 42.505 40.800 0.129 0.000 1.095 399 D HN 0.596 nan 8.370 nan 0.000 0.539 400 S N -0.382 115.319 115.700 0.000 0.000 2.754 400 S HA -0.006 4.465 4.470 0.001 0.000 0.223 400 S C 0.377 174.953 174.600 -0.039 0.000 0.951 400 S CA -0.046 58.144 58.200 -0.017 0.000 0.954 400 S CB -0.210 62.982 63.200 -0.013 0.000 0.780 400 S HN 0.486 nan 8.310 nan 0.000 0.509 401 D N -1.444 118.921 120.400 -0.058 0.000 2.594 401 D HA 0.235 4.876 4.640 0.001 0.000 0.256 401 D C 1.190 177.423 176.300 -0.112 0.000 1.393 401 D CA 0.255 54.213 54.000 -0.071 0.000 0.797 401 D CB -0.235 40.531 40.800 -0.056 0.000 1.110 401 D HN 0.420 nan 8.370 nan 0.000 0.495 402 G N 0.818 109.530 108.800 -0.146 0.000 2.253 402 G HA2 -0.311 3.649 3.960 0.001 0.000 0.251 402 G HA3 -0.311 3.649 3.960 0.001 0.000 0.251 402 G C 0.518 175.249 174.900 -0.281 0.000 0.998 402 G CA 0.569 45.539 45.100 -0.218 0.000 0.621 402 G HN 0.963 nan 8.290 nan 0.000 0.524 403 S N -0.195 115.379 115.700 -0.210 0.000 2.645 403 S HA 0.780 5.251 4.470 0.001 0.000 0.266 403 S C -0.118 174.248 174.600 -0.389 0.000 1.258 403 S CA -0.510 57.586 58.200 -0.173 0.000 0.990 403 S CB 1.244 64.403 63.200 -0.067 0.000 0.967 403 S HN 0.488 nan 8.310 nan 0.000 0.556 404 F N 0.914 120.673 119.950 -0.319 0.000 2.458 404 F HA 0.656 5.183 4.527 0.001 0.000 0.330 404 F C 0.025 175.436 175.800 -0.648 0.000 1.082 404 F CA -1.157 56.494 58.000 -0.582 0.000 0.995 404 F CB 1.533 39.952 39.000 -0.969 0.000 1.170 404 F HN 0.723 nan 8.300 nan 0.000 0.478 405 F N 2.030 121.869 119.950 -0.185 0.000 2.598 405 F HA 0.931 5.459 4.527 0.001 0.000 0.327 405 F C -1.629 174.282 175.800 0.184 0.000 1.057 405 F CA -1.425 56.579 58.000 0.006 0.000 0.957 405 F CB 1.481 40.480 39.000 -0.002 0.000 1.278 405 F HN 0.350 nan 8.300 nan 0.000 0.484 406 L N 0.065 121.449 121.223 0.268 0.000 2.491 406 L HA 0.709 5.050 4.340 0.001 0.000 0.254 406 L C -2.244 174.693 176.870 0.112 0.000 1.048 406 L CA -1.619 53.282 54.840 0.102 0.000 0.855 406 L CB 1.383 43.530 42.059 0.147 0.000 1.466 406 L HN 0.739 nan 8.230 nan 0.000 0.409 407 Y N -0.605 119.811 120.300 0.194 0.000 2.485 407 Y HA 0.776 5.327 4.550 0.001 0.000 0.345 407 Y C 0.079 176.081 175.900 0.170 0.000 0.998 407 Y CA -0.443 57.775 58.100 0.198 0.000 1.059 407 Y CB 2.462 41.045 38.460 0.204 0.000 1.234 407 Y HN 0.787 nan 8.280 nan 0.000 0.461 408 S N 2.737 118.663 115.700 0.377 0.000 2.561 408 S HA 0.462 4.933 4.470 0.001 0.000 0.303 408 S C -1.280 173.605 174.600 0.474 0.000 1.110 408 S CA -0.849 57.589 58.200 0.397 0.000 1.034 408 S CB 0.611 64.023 63.200 0.353 0.000 1.010 408 S HN 0.634 nan 8.310 nan 0.000 0.482 409 K N 4.267 124.857 120.400 0.317 0.000 2.265 409 K HA 0.539 4.859 4.320 0.001 0.000 0.267 409 K C -1.262 175.302 176.600 -0.061 0.000 0.994 409 K CA -0.804 55.551 56.287 0.114 0.000 0.860 409 K CB 0.916 33.442 32.500 0.042 0.000 1.099 409 K HN 0.526 nan 8.250 nan 0.000 0.448 410 L N 3.695 124.625 121.223 -0.489 0.000 2.295 410 L HA 0.440 4.781 4.340 0.001 0.000 0.285 410 L C -0.997 175.565 176.870 -0.512 0.000 1.035 410 L CA 0.321 54.722 54.840 -0.731 0.000 0.806 410 L CB 1.790 42.855 42.059 -1.657 0.000 1.214 410 L HN 0.621 nan 8.230 nan 0.000 0.426 411 T N 5.308 119.666 114.554 -0.326 0.000 2.779 411 T HA 0.682 5.033 4.350 0.001 0.000 0.280 411 T C -0.591 173.965 174.700 -0.240 0.000 0.987 411 T CA -0.372 61.571 62.100 -0.261 0.000 0.966 411 T CB 1.185 69.960 68.868 -0.156 0.000 0.933 411 T HN 0.623 nan 8.240 nan 0.000 0.442 412 V N -0.064 119.693 119.914 -0.262 0.000 3.078 412 V HA 0.647 4.768 4.120 0.001 0.000 0.311 412 V C -0.889 175.148 176.094 -0.094 0.000 1.138 412 V CA -1.317 60.877 62.300 -0.177 0.000 1.007 412 V CB 2.016 33.666 31.823 -0.289 0.000 1.045 412 V HN 0.579 nan 8.190 nan 0.000 0.432 413 D N 2.158 122.552 120.400 -0.011 0.000 2.493 413 D HA 0.082 4.723 4.640 0.001 0.000 0.240 413 D C 1.034 177.364 176.300 0.051 0.000 1.142 413 D CA 0.604 54.615 54.000 0.018 0.000 0.872 413 D CB 1.568 42.395 40.800 0.045 0.000 1.173 413 D HN 0.880 nan 8.370 nan 0.000 0.467 414 K N 1.771 122.196 120.400 0.041 0.000 2.089 414 K HA -0.264 4.057 4.320 0.001 0.000 0.210 414 K C 1.782 178.475 176.600 0.155 0.000 1.048 414 K CA 1.925 58.268 56.287 0.093 0.000 0.926 414 K CB -0.014 32.525 32.500 0.064 0.000 0.714 414 K HN 0.422 nan 8.250 nan 0.000 0.448 415 S N 0.426 116.192 115.700 0.109 0.000 2.370 415 S HA -0.174 4.297 4.470 0.001 0.000 0.226 415 S C 2.025 176.706 174.600 0.135 0.000 1.033 415 S CA 0.959 59.220 58.200 0.102 0.000 1.011 415 S CB -0.428 62.814 63.200 0.070 0.000 0.852 415 S HN 0.363 nan 8.310 nan 0.000 0.457 416 R N -0.304 120.301 120.500 0.174 0.000 2.096 416 R HA -0.047 4.294 4.340 0.001 0.000 0.235 416 R C 2.202 178.714 176.300 0.354 0.000 1.127 416 R CA 1.401 57.647 56.100 0.243 0.000 0.968 416 R CB -0.481 30.001 30.300 0.302 0.000 0.861 416 R HN 0.746 nan 8.270 nan 0.000 0.440 417 W N 1.864 123.249 121.300 0.142 0.000 2.381 417 W HA -0.185 4.476 4.660 0.002 0.000 0.301 417 W C 1.446 178.028 176.519 0.104 0.000 1.205 417 W CA 0.936 58.365 57.345 0.139 0.000 1.285 417 W CB 0.086 29.557 29.460 0.017 0.000 1.133 417 W HN 0.113 nan 8.180 nan 0.000 0.521 418 Q N 0.387 120.252 119.800 0.108 0.000 2.226 418 Q HA -0.216 4.125 4.340 0.001 0.000 0.204 418 Q C 1.828 177.783 176.000 -0.076 0.000 0.975 418 Q CA 1.411 57.196 55.803 -0.030 0.000 0.866 418 Q CB -0.518 28.253 28.738 0.055 0.000 0.915 418 Q HN 0.573 nan 8.270 nan 0.000 0.440 419 Q N -0.905 118.881 119.800 -0.022 0.000 2.403 419 Q HA 0.130 4.471 4.340 0.001 0.000 0.203 419 Q C 0.602 176.562 176.000 -0.066 0.000 0.932 419 Q CA 0.403 56.190 55.803 -0.028 0.000 0.945 419 Q CB 0.521 29.267 28.738 0.012 0.000 1.045 419 Q HN 0.523 nan 8.270 nan 0.000 0.511 420 G N 1.094 109.816 108.800 -0.131 0.000 2.132 420 G HA2 -0.218 3.743 3.960 0.001 0.000 0.234 420 G HA3 -0.218 3.743 3.960 0.001 0.000 0.234 420 G C -0.264 174.568 174.900 -0.113 0.000 0.989 420 G CA -0.378 44.622 45.100 -0.166 0.000 0.676 420 G HN 0.289 nan 8.290 nan 0.000 0.522 421 N N 0.021 118.686 118.700 -0.059 0.000 2.492 421 N HA 0.291 5.032 4.740 0.001 0.000 0.260 421 N C 0.500 175.901 175.510 -0.181 0.000 1.215 421 N CA 0.284 53.245 53.050 -0.149 0.000 0.923 421 N CB 1.644 40.002 38.487 -0.216 0.000 1.092 421 N HN 0.121 nan 8.380 nan 0.000 0.448 422 V N 3.366 123.134 119.914 -0.244 0.000 2.432 422 V HA 0.328 4.449 4.120 0.001 0.000 0.275 422 V C -0.144 175.785 176.094 -0.274 0.000 1.043 422 V CA -0.277 61.962 62.300 -0.103 0.000 0.925 422 V CB -0.269 31.533 31.823 -0.035 0.000 0.985 422 V HN 0.378 nan 8.190 nan 0.000 0.466 423 F N 1.833 121.930 119.950 0.245 0.000 2.492 423 F HA 0.688 5.216 4.527 0.001 0.000 0.327 423 F C 0.580 176.579 175.800 0.332 0.000 1.079 423 F CA -0.344 57.838 58.000 0.304 0.000 0.967 423 F CB 2.146 41.347 39.000 0.335 0.000 1.169 423 F HN 0.385 nan 8.300 nan 0.000 0.472 424 S N 0.695 116.674 115.700 0.465 0.000 2.536 424 S HA 0.427 4.898 4.470 0.001 0.000 0.287 424 S C -1.484 173.094 174.600 -0.036 0.000 1.101 424 S CA -0.725 57.600 58.200 0.208 0.000 0.950 424 S CB 1.838 65.101 63.200 0.105 0.000 1.056 424 S HN 0.783 nan 8.310 nan 0.000 0.481 425 c N 3.414 121.778 118.600 -0.394 0.000 2.264 425 c HA 0.649 5.220 4.570 0.001 0.000 0.322 425 c C 0.379 174.153 174.090 -0.525 0.000 1.210 425 c CA -0.338 55.469 56.329 -0.870 0.000 1.539 425 c CB -1.203 40.581 42.510 -1.209 0.000 2.167 425 c HN 0.828 nan 8.230 nan 0.000 0.463 426 S N 3.820 119.260 115.700 -0.434 0.000 2.513 426 S HA 0.581 5.052 4.470 0.001 0.000 0.276 426 S C -0.279 174.081 174.600 -0.399 0.000 1.254 426 S CA -0.347 57.632 58.200 -0.370 0.000 1.053 426 S CB 1.024 64.169 63.200 -0.091 0.000 0.958 426 S HN 0.692 nan 8.310 nan 0.000 0.491 427 V N 5.199 124.826 119.914 -0.478 0.000 2.604 427 V HA 0.523 4.644 4.120 0.001 0.000 0.305 427 V C -0.485 175.454 176.094 -0.260 0.000 1.043 427 V CA -0.583 61.509 62.300 -0.347 0.000 0.888 427 V CB 1.776 33.388 31.823 -0.351 0.000 0.995 427 V HN 0.839 nan 8.190 nan 0.000 0.429 428 M N 5.063 124.595 119.600 -0.112 0.000 2.259 428 M HA 0.592 5.073 4.480 0.001 0.000 0.304 428 M C -1.040 175.278 176.300 0.030 0.000 1.019 428 M CA -0.246 55.065 55.300 0.018 0.000 0.922 428 M CB 1.694 34.336 32.600 0.070 0.000 1.600 428 M HN 0.798 nan 8.290 nan 0.000 0.433 429 H N 1.841 120.888 119.070 -0.038 0.000 3.094 429 H HA 0.145 4.701 4.556 0.001 0.000 0.346 429 H C -0.283 175.056 175.328 0.018 0.000 1.238 429 H CA -0.243 55.773 56.048 -0.053 0.000 1.209 429 H CB 1.779 31.481 29.762 -0.100 0.000 1.911 429 H HN 0.931 nan 8.280 nan 0.000 0.540 430 E N 1.795 121.742 120.200 -0.422 0.000 2.265 430 E HA -0.053 4.298 4.350 0.001 0.000 0.196 430 E C 1.007 177.730 176.600 0.204 0.000 0.996 430 E CA 1.177 57.464 56.400 -0.188 0.000 0.832 430 E CB 0.151 29.703 29.700 -0.247 0.000 0.756 430 E HN 0.423 nan 8.360 nan 0.000 0.491 431 A N 1.020 124.085 122.820 0.409 0.000 2.238 431 A HA 0.244 4.565 4.320 0.001 0.000 0.210 431 A C 0.934 178.685 177.584 0.278 0.000 1.179 431 A CA -0.294 51.959 52.037 0.360 0.000 0.827 431 A CB -0.057 19.174 19.000 0.385 0.000 0.856 431 A HN 0.141 nan 8.150 nan 0.000 0.488 432 L N 0.526 121.922 121.223 0.289 0.000 2.371 432 L HA 0.214 4.554 4.340 0.001 0.000 0.272 432 L C 0.619 177.603 176.870 0.190 0.000 1.124 432 L CA -0.814 54.144 54.840 0.198 0.000 0.816 432 L CB 0.449 42.597 42.059 0.148 0.000 1.129 432 L HN 0.427 nan 8.230 nan 0.000 0.448 433 H N 4.636 123.741 119.070 0.059 0.000 3.094 433 H HA -0.075 4.481 4.556 0.001 0.000 0.320 433 H C 0.654 175.976 175.328 -0.009 0.000 1.000 433 H CA 0.730 56.785 56.048 0.011 0.000 1.413 433 H CB 0.228 29.996 29.762 0.011 0.000 1.405 433 H HN 0.594 nan 8.280 nan 0.000 0.586 434 N N 3.662 122.004 118.700 -0.597 0.000 2.713 434 N HA -0.263 4.477 4.740 0.001 0.000 0.251 434 N C -0.469 174.915 175.510 -0.210 0.000 1.117 434 N CA 1.358 54.129 53.050 -0.465 0.000 0.770 434 N CB -1.327 36.975 38.487 -0.307 0.000 1.137 434 N HN 0.844 nan 8.380 nan 0.000 0.566 435 H N -3.573 115.509 119.070 0.020 0.000 2.921 435 H HA -0.233 4.324 4.556 0.001 0.000 0.281 435 H C -0.205 175.210 175.328 0.145 0.000 1.165 435 H CA 1.741 57.833 56.048 0.072 0.000 1.151 435 H CB -2.163 27.630 29.762 0.051 0.000 1.311 435 H HN 0.716 nan 8.280 nan 0.000 0.361 436 Y N -0.980 119.357 120.300 0.063 0.000 2.519 436 Y HA 0.497 5.048 4.550 0.001 0.000 0.336 436 Y C -0.434 175.471 175.900 0.008 0.000 1.089 436 Y CA -0.149 57.964 58.100 0.022 0.000 1.025 436 Y CB 2.221 40.681 38.460 0.002 0.000 1.318 436 Y HN 0.170 nan 8.280 nan 0.000 0.452 437 T N 4.501 118.697 114.554 -0.597 0.000 2.821 437 T HA 0.407 4.757 4.350 0.001 0.000 0.306 437 T C -2.156 172.078 174.700 -0.777 0.000 1.313 437 T CA -0.550 61.255 62.100 -0.492 0.000 1.012 437 T CB 1.925 70.652 68.868 -0.235 0.000 1.298 437 T HN 0.738 nan 8.240 nan 0.000 0.502 438 Q N 2.027 121.575 119.800 -0.420 0.000 2.309 438 Q HA 0.625 4.965 4.340 0.001 0.000 0.273 438 Q C -1.940 173.964 176.000 -0.159 0.000 1.040 438 Q CA -0.806 54.809 55.803 -0.314 0.000 0.834 438 Q CB 1.864 30.527 28.738 -0.124 0.000 1.345 438 Q HN 0.437 nan 8.270 nan 0.000 0.414 439 K N 0.676 120.983 120.400 -0.155 0.000 2.422 439 K HA 0.620 4.940 4.320 0.001 0.000 0.251 439 K C -1.467 175.128 176.600 -0.008 0.000 0.933 439 K CA -0.274 55.970 56.287 -0.072 0.000 0.798 439 K CB 2.484 34.930 32.500 -0.091 0.000 1.238 439 K HN 0.537 nan 8.250 nan 0.000 0.428 440 S N 1.421 117.162 115.700 0.067 0.000 2.648 440 S HA 0.733 5.204 4.470 0.001 0.000 0.305 440 S C -1.711 173.020 174.600 0.218 0.000 1.094 440 S CA -0.680 57.607 58.200 0.144 0.000 0.983 440 S CB 1.196 64.465 63.200 0.116 0.000 1.101 440 S HN 0.408 nan 8.310 nan 0.000 0.514 441 L N 1.609 123.025 121.223 0.322 0.000 2.562 441 L HA 0.687 5.028 4.340 0.001 0.000 0.266 441 L C -1.075 176.091 176.870 0.493 0.000 0.949 441 L CA 0.214 55.310 54.840 0.428 0.000 0.879 441 L CB 1.470 43.840 42.059 0.518 0.000 1.278 441 L HN 0.644 nan 8.230 nan 0.000 0.404 442 S N 3.142 119.024 115.700 0.303 0.000 2.588 442 S HA 0.701 5.172 4.470 0.001 0.000 0.275 442 S C -1.414 172.963 174.600 -0.371 0.000 1.130 442 S CA -0.591 57.589 58.200 -0.032 0.000 0.855 442 S CB 2.048 65.226 63.200 -0.037 0.000 1.116 442 S HN 0.703 nan 8.310 nan 0.000 0.472 443 L N 2.761 123.466 121.223 -0.864 0.000 2.416 443 L HA 0.476 4.817 4.340 0.001 0.000 0.272 443 L C -0.383 176.309 176.870 -0.297 0.000 1.161 443 L CA 0.490 54.855 54.840 -0.792 0.000 0.845 443 L CB 0.653 42.112 42.059 -0.999 0.000 1.119 443 L HN 0.573 nan 8.230 nan 0.000 0.464 444 S N 5.663 121.280 115.700 -0.138 0.000 2.423 444 S HA 0.627 5.097 4.470 0.001 0.000 0.317 444 S C -1.962 172.608 174.600 -0.050 0.000 1.065 444 S CA -0.952 57.212 58.200 -0.060 0.000 1.111 444 S CB 0.301 63.501 63.200 0.001 0.000 0.968 444 S HN 0.670 nan 8.310 nan 0.000 0.474 445 P HA 0.000 nan 4.420 nan 0.000 0.216 445 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 445 P CB 0.000 31.673 31.700 -0.045 0.000 0.726