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 3dnk_1_A DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLMISR TPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YDSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR EEMTKNQVSL 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 3.981 3.960 0.035 0.000 0.244 236 G C 0.000 174.903 174.900 0.005 0.000 0.946 236 G CA 0.000 45.105 45.100 0.007 0.000 0.502 237 G N -0.264 108.535 108.800 -0.002 0.000 3.166 237 G HA2 0.827 4.808 3.960 0.035 0.000 0.267 237 G HA3 0.827 4.808 3.960 0.035 0.000 0.267 237 G C -3.184 171.708 174.900 -0.013 0.000 1.256 237 G CA -1.224 43.871 45.100 -0.008 0.000 0.859 237 G HN 0.088 nan 8.290 nan 0.000 0.590 238 P HA 0.473 nan 4.420 nan 0.000 0.278 238 P C -0.807 176.446 177.300 -0.079 0.000 1.238 238 P CA -0.079 62.997 63.100 -0.039 0.000 0.794 238 P CB 1.578 33.245 31.700 -0.055 0.000 0.955 239 S N 0.606 116.251 115.700 -0.093 0.000 2.500 239 S HA 0.544 5.036 4.470 0.035 0.000 0.301 239 S C -0.588 173.805 174.600 -0.346 0.000 1.092 239 S CA -0.611 57.451 58.200 -0.230 0.000 1.030 239 S CB 1.233 64.316 63.200 -0.194 0.000 1.031 239 S HN 0.093 nan 8.310 nan 0.000 0.483 240 V N 3.191 122.796 119.914 -0.515 0.000 2.581 240 V HA 0.640 4.781 4.120 0.035 0.000 0.303 240 V C -1.328 174.303 176.094 -0.772 0.000 1.041 240 V CA -0.579 61.451 62.300 -0.451 0.000 0.907 240 V CB 1.207 32.872 31.823 -0.264 0.000 0.994 240 V HN 0.801 nan 8.190 nan 0.000 0.442 241 F N 3.749 123.593 119.950 -0.176 0.000 2.539 241 F HA 0.564 5.112 4.527 0.034 0.000 0.318 241 F C -0.306 175.197 175.800 -0.495 0.000 1.135 241 F CA -0.555 57.235 58.000 -0.350 0.000 0.915 241 F CB 1.785 40.513 39.000 -0.454 0.000 1.176 241 F HN 0.190 nan 8.300 nan 0.000 0.440 242 L N 4.996 126.065 121.223 -0.256 0.000 2.318 242 L HA 0.528 4.889 4.340 0.035 0.000 0.277 242 L C -1.451 175.365 176.870 -0.090 0.000 1.008 242 L CA -0.496 54.245 54.840 -0.166 0.000 0.846 242 L CB 0.621 42.674 42.059 -0.009 0.000 1.220 242 L HN 0.414 nan 8.230 nan 0.000 0.423 243 F N 5.446 125.482 119.950 0.145 0.000 2.399 243 F HA 0.623 5.171 4.527 0.034 0.000 0.328 243 F C -1.805 174.018 175.800 0.038 0.000 1.084 243 F CA -2.714 55.335 58.000 0.083 0.000 1.053 243 F CB 0.582 39.603 39.000 0.034 0.000 1.209 243 F HN 0.332 nan 8.300 nan 0.000 0.502 244 P HA 0.288 nan 4.420 nan 0.000 0.280 244 P C -2.763 174.351 177.300 -0.310 0.000 1.272 244 P CA -1.742 61.312 63.100 -0.075 0.000 0.819 244 P CB 0.814 32.578 31.700 0.108 0.000 1.122 245 P HA 0.135 nan 4.420 nan 0.000 0.272 245 P C -0.451 176.594 177.300 -0.424 0.000 1.230 245 P CA -0.050 62.690 63.100 -0.600 0.000 0.788 245 P CB 0.630 31.790 31.700 -0.900 0.000 0.949 246 K N 2.326 122.549 120.400 -0.295 0.000 2.350 246 K HA 0.124 4.465 4.320 0.035 0.000 0.279 246 K C -1.664 174.824 176.600 -0.188 0.000 1.027 246 K CA -1.318 54.850 56.287 -0.198 0.000 0.969 246 K CB -0.305 32.108 32.500 -0.146 0.000 0.954 246 K HN 0.261 nan 8.250 nan 0.000 0.474 247 P HA -0.267 nan 4.420 nan 0.000 0.217 247 P C 0.476 177.729 177.300 -0.079 0.000 1.158 247 P CA 1.657 64.702 63.100 -0.091 0.000 0.887 247 P CB 0.211 31.881 31.700 -0.051 0.000 0.792 248 K N -1.081 119.285 120.400 -0.058 0.000 2.148 248 K HA -0.108 4.234 4.320 0.035 0.000 0.204 248 K C 1.757 178.344 176.600 -0.021 0.000 1.050 248 K CA 1.136 57.410 56.287 -0.022 0.000 0.942 248 K CB -0.466 32.031 32.500 -0.004 0.000 0.724 248 K HN 0.175 nan 8.250 nan 0.000 0.446 249 D N 0.335 120.690 120.400 -0.075 0.000 2.178 249 D HA -0.113 4.548 4.640 0.035 0.000 0.201 249 D C 1.822 178.071 176.300 -0.085 0.000 0.980 249 D CA 1.667 55.611 54.000 -0.093 0.000 0.842 249 D CB 0.045 40.738 40.800 -0.179 0.000 0.948 249 D HN 0.363 nan 8.370 nan 0.000 0.472 250 T N -1.090 113.399 114.554 -0.109 0.000 3.035 250 T HA 0.077 4.448 4.350 0.035 0.000 0.259 250 T C 2.284 177.103 174.700 0.198 0.000 1.078 250 T CA 0.087 62.172 62.100 -0.025 0.000 1.132 250 T CB -0.220 68.585 68.868 -0.105 0.000 0.900 250 T HN 0.090 nan 8.240 nan 0.000 0.480 251 L N -0.380 120.900 121.223 0.094 0.000 2.313 251 L HA 0.317 4.678 4.340 0.035 0.000 0.214 251 L C 0.966 178.013 176.870 0.295 0.000 1.119 251 L CA 0.689 55.604 54.840 0.124 0.000 0.809 251 L CB -0.330 41.709 42.059 -0.033 0.000 0.933 251 L HN 0.261 nan 8.230 nan 0.000 0.449 252 M N -0.562 119.155 119.600 0.195 0.000 2.134 252 M HA 0.203 4.704 4.480 0.035 0.000 0.310 252 M C 0.372 176.697 176.300 0.041 0.000 0.966 252 M CA -0.547 54.809 55.300 0.094 0.000 0.922 252 M CB 2.557 35.191 32.600 0.057 0.000 1.537 252 M HN -0.136 nan 8.290 nan 0.000 0.424 253 I N 0.663 121.109 120.570 -0.207 0.000 2.335 253 I HA -0.252 3.939 4.170 0.035 0.000 0.251 253 I C 2.193 178.259 176.117 -0.084 0.000 1.129 253 I CA 1.562 62.587 61.300 -0.459 0.000 1.402 253 I CB -0.626 37.155 38.000 -0.366 0.000 1.069 253 I HN 0.707 nan 8.210 nan 0.000 0.424 254 S N 0.452 116.129 115.700 -0.039 0.000 2.365 254 S HA -0.132 4.360 4.470 0.035 0.000 0.225 254 S C 1.265 175.890 174.600 0.042 0.000 1.039 254 S CA 1.050 59.246 58.200 -0.006 0.000 1.033 254 S CB -0.445 62.742 63.200 -0.020 0.000 0.887 254 S HN 0.306 nan 8.310 nan 0.000 0.447 255 R N 1.610 122.162 120.500 0.087 0.000 2.738 255 R HA 0.344 4.705 4.340 0.035 0.000 0.275 255 R C -0.186 176.176 176.300 0.102 0.000 1.121 255 R CA 0.301 56.448 56.100 0.078 0.000 1.207 255 R CB -0.658 29.676 30.300 0.057 0.000 1.141 255 R HN 0.105 nan 8.270 nan 0.000 0.571 256 T N 3.594 118.141 114.554 -0.010 0.000 2.977 256 T HA 0.275 4.646 4.350 0.035 0.000 0.346 256 T C -2.375 172.214 174.700 -0.185 0.000 1.140 256 T CA -1.282 60.771 62.100 -0.079 0.000 1.040 256 T CB 1.497 70.324 68.868 -0.068 0.000 1.046 256 T HN 0.340 nan 8.240 nan 0.000 0.494 257 P HA 0.318 nan 4.420 nan 0.000 0.276 257 P C -0.574 176.517 177.300 -0.347 0.000 1.243 257 P CA -0.278 62.584 63.100 -0.396 0.000 0.768 257 P CB 1.134 32.489 31.700 -0.575 0.000 0.856 258 E N 1.292 121.296 120.200 -0.327 0.000 2.343 258 E HA 0.522 4.893 4.350 0.035 0.000 0.270 258 E C -0.895 175.516 176.600 -0.314 0.000 0.895 258 E CA -1.269 54.956 56.400 -0.292 0.000 0.767 258 E CB 2.337 31.911 29.700 -0.210 0.000 1.248 258 E HN 0.107 nan 8.360 nan 0.000 0.440 259 V N 1.407 121.151 119.914 -0.282 0.000 2.513 259 V HA 0.424 4.565 4.120 0.035 0.000 0.299 259 V C -0.452 175.634 176.094 -0.013 0.000 1.035 259 V CA -0.401 61.801 62.300 -0.163 0.000 0.889 259 V CB 2.028 33.774 31.823 -0.128 0.000 0.988 259 V HN 0.700 nan 8.190 nan 0.000 0.440 260 T N 3.233 117.866 114.554 0.132 0.000 2.840 260 T HA 0.313 4.685 4.350 0.035 0.000 0.287 260 T C -0.806 174.014 174.700 0.199 0.000 0.991 260 T CA -0.249 61.962 62.100 0.185 0.000 0.964 260 T CB 1.162 70.135 68.868 0.175 0.000 0.954 260 T HN 0.737 nan 8.240 nan 0.000 0.438 261 c N 4.813 123.565 118.600 0.254 0.000 2.303 261 c HA 0.801 5.392 4.570 0.035 0.000 0.326 261 c C -0.249 173.899 174.090 0.096 0.000 1.285 261 c CA -0.219 56.182 56.329 0.120 0.000 1.675 261 c CB -0.834 41.730 42.510 0.088 0.000 2.289 261 c HN 0.738 nan 8.230 nan 0.000 0.512 262 V N 6.435 126.381 119.914 0.053 0.000 2.555 262 V HA 0.572 4.714 4.120 0.035 0.000 0.302 262 V C -0.400 175.797 176.094 0.171 0.000 1.038 262 V CA -0.534 61.849 62.300 0.138 0.000 0.887 262 V CB 1.802 33.714 31.823 0.149 0.000 0.991 262 V HN 0.627 nan 8.190 nan 0.000 0.434 263 V N 5.133 125.168 119.914 0.202 0.000 2.349 263 V HA 0.501 4.642 4.120 0.035 0.000 0.284 263 V C -0.206 175.972 176.094 0.139 0.000 1.014 263 V CA -0.504 61.878 62.300 0.137 0.000 0.826 263 V CB 1.687 33.591 31.823 0.135 0.000 1.009 263 V HN 0.762 nan 8.190 nan 0.000 0.431 264 V N 0.969 120.965 119.914 0.136 0.000 2.667 264 V HA 0.753 4.895 4.120 0.035 0.000 0.308 264 V C -0.047 176.101 176.094 0.090 0.000 1.048 264 V CA -0.705 61.676 62.300 0.136 0.000 0.928 264 V CB 1.716 33.660 31.823 0.202 0.000 1.004 264 V HN 0.824 nan 8.190 nan 0.000 0.444 265 D N 0.758 121.204 120.400 0.077 0.000 2.846 265 D HA -0.127 4.535 4.640 0.035 0.000 0.231 265 D C -0.191 176.145 176.300 0.061 0.000 1.102 265 D CA 0.669 54.705 54.000 0.059 0.000 0.744 265 D CB -0.954 39.876 40.800 0.051 0.000 1.092 265 D HN 0.612 nan 8.370 nan 0.000 0.437 266 V N 1.382 121.352 119.914 0.093 0.000 2.387 266 V HA 0.105 4.246 4.120 0.035 0.000 0.260 266 V C 1.158 177.334 176.094 0.136 0.000 1.054 266 V CA -0.115 62.242 62.300 0.094 0.000 0.967 266 V CB 1.404 33.286 31.823 0.098 0.000 1.036 266 V HN 0.401 nan 8.190 nan 0.000 0.481 267 S N 4.394 120.148 115.700 0.092 0.000 3.129 267 S HA -0.193 4.298 4.470 0.035 0.000 0.371 267 S C 1.539 176.252 174.600 0.189 0.000 1.196 267 S CA 0.199 58.468 58.200 0.115 0.000 0.989 267 S CB -0.067 63.175 63.200 0.070 0.000 0.695 267 S HN 0.857 nan 8.310 nan 0.000 0.499 268 H N 3.871 123.028 119.070 0.145 0.000 2.319 268 H HA -0.113 4.457 4.556 0.024 0.000 0.299 268 H C 1.976 177.393 175.328 0.148 0.000 1.092 268 H CA 2.497 58.672 56.048 0.212 0.000 1.302 268 H CB -0.293 29.538 29.762 0.114 0.000 1.373 268 H HN 0.956 nan 8.280 nan 0.000 0.497 269 E N 0.011 120.376 120.200 0.275 0.000 2.035 269 E HA -0.156 4.216 4.350 0.035 0.000 0.204 269 E C -0.098 176.562 176.600 0.101 0.000 1.025 269 E CA 1.567 58.065 56.400 0.164 0.000 0.835 269 E CB 0.070 29.827 29.700 0.095 0.000 0.764 269 E HN 0.424 nan 8.360 nan 0.000 0.457 270 D N 0.441 120.877 120.400 0.061 0.000 2.514 270 D HA 0.095 4.757 4.640 0.035 0.000 0.267 270 D C -1.988 174.293 176.300 -0.032 0.000 1.165 270 D CA -1.225 52.778 54.000 0.006 0.000 0.958 270 D CB 1.262 42.059 40.800 -0.004 0.000 0.992 270 D HN 0.281 nan 8.370 nan 0.000 0.506 271 P HA 0.018 nan 4.420 nan 0.000 0.253 271 P C 0.107 177.251 177.300 -0.260 0.000 1.281 271 P CA 0.217 63.165 63.100 -0.253 0.000 0.792 271 P CB 0.802 32.188 31.700 -0.523 0.000 1.193 272 E N 0.048 120.154 120.200 -0.157 0.000 2.216 272 E HA 0.394 4.765 4.350 0.035 0.000 0.279 272 E C -0.690 175.825 176.600 -0.142 0.000 0.997 272 E CA -0.798 55.521 56.400 -0.135 0.000 0.817 272 E CB 2.002 31.643 29.700 -0.097 0.000 1.096 272 E HN -0.112 nan 8.360 nan 0.000 0.393 273 V N 3.272 123.092 119.914 -0.156 0.000 2.656 273 V HA 0.349 4.490 4.120 0.035 0.000 0.307 273 V C -0.342 175.536 176.094 -0.359 0.000 1.051 273 V CA -0.913 61.202 62.300 -0.307 0.000 0.893 273 V CB 1.814 33.405 31.823 -0.387 0.000 0.999 273 V HN 0.534 nan 8.190 nan 0.000 0.426 274 K N 3.627 123.762 120.400 -0.441 0.000 2.339 274 K HA 0.627 4.968 4.320 0.035 0.000 0.264 274 K C -1.639 174.702 176.600 -0.433 0.000 0.986 274 K CA -0.421 55.697 56.287 -0.282 0.000 0.866 274 K CB 0.902 33.317 32.500 -0.142 0.000 1.103 274 K HN 0.492 nan 8.250 nan 0.000 0.441 275 F N 2.194 122.141 119.950 -0.006 0.000 2.425 275 F HA 0.420 4.966 4.527 0.033 0.000 0.331 275 F C 0.441 176.211 175.800 -0.050 0.000 1.085 275 F CA -0.765 57.206 58.000 -0.050 0.000 1.028 275 F CB 1.348 40.385 39.000 0.063 0.000 1.177 275 F HN 0.383 nan 8.300 nan 0.000 0.487 276 N N 2.415 121.117 118.700 0.004 0.000 2.480 276 N HA 0.161 4.922 4.740 0.035 0.000 0.289 276 N C -1.950 173.499 175.510 -0.100 0.000 1.073 276 N CA -0.485 52.559 53.050 -0.009 0.000 0.885 276 N CB 1.618 40.173 38.487 0.114 0.000 1.421 276 N HN 0.547 nan 8.380 nan 0.000 0.503 277 W N 1.940 123.151 121.300 -0.148 0.000 2.478 277 W HA 0.430 5.110 4.660 0.034 0.000 0.318 277 W C -0.562 175.792 176.519 -0.275 0.000 1.062 277 W CA -0.479 56.827 57.345 -0.064 0.000 1.210 277 W CB 0.789 30.226 29.460 -0.039 0.000 1.325 277 W HN 0.353 nan 8.180 nan 0.000 0.496 278 Y N 2.233 122.638 120.300 0.176 0.000 2.326 278 Y HA 0.471 5.042 4.550 0.035 0.000 0.331 278 Y C -0.182 175.728 175.900 0.017 0.000 0.962 278 Y CA -1.428 56.715 58.100 0.071 0.000 1.167 278 Y CB 1.233 39.701 38.460 0.012 0.000 1.148 278 Y HN -0.014 nan 8.280 nan 0.000 0.463 279 V N 4.081 124.023 119.914 0.047 0.000 2.334 279 V HA 0.149 4.290 4.120 0.035 0.000 0.267 279 V C -0.066 175.950 176.094 -0.130 0.000 1.040 279 V CA -0.306 61.877 62.300 -0.196 0.000 0.866 279 V CB 0.580 32.284 31.823 -0.198 0.000 1.019 279 V HN 0.903 nan 8.190 nan 0.000 0.468 280 D N 4.465 124.772 120.400 -0.154 0.000 2.870 280 D HA -0.187 4.474 4.640 0.035 0.000 0.228 280 D C 1.216 177.512 176.300 -0.007 0.000 1.147 280 D CA 2.102 56.056 54.000 -0.077 0.000 0.757 280 D CB -1.097 39.657 40.800 -0.077 0.000 1.091 280 D HN 1.160 nan 8.370 nan 0.000 0.429 281 G N -2.325 106.501 108.800 0.043 0.000 2.345 281 G HA2 -0.241 3.740 3.960 0.035 0.000 0.218 281 G HA3 -0.241 3.740 3.960 0.035 0.000 0.218 281 G C 0.373 175.396 174.900 0.204 0.000 1.058 281 G CA 0.443 45.593 45.100 0.084 0.000 0.632 281 G HN 1.332 nan 8.290 nan 0.000 0.508 282 V N 0.302 120.299 119.914 0.138 0.000 2.555 282 V HA 0.686 4.827 4.120 0.035 0.000 0.286 282 V C 0.377 176.519 176.094 0.080 0.000 1.044 282 V CA -0.105 62.270 62.300 0.125 0.000 1.026 282 V CB 1.575 33.433 31.823 0.058 0.000 0.981 282 V HN 0.570 nan 8.190 nan 0.000 0.480 283 E N 3.899 124.075 120.200 -0.041 0.000 2.290 283 E HA 0.473 4.844 4.350 0.035 0.000 0.277 283 E C -0.163 176.342 176.600 -0.157 0.000 1.035 283 E CA -0.601 55.532 56.400 -0.443 0.000 0.873 283 E CB 1.537 30.795 29.700 -0.738 0.000 1.029 283 E HN 0.976 nan 8.360 nan 0.000 0.419 284 V N 2.382 122.204 119.914 -0.153 0.000 3.096 284 V HA 0.453 4.595 4.120 0.035 0.000 0.319 284 V C -0.367 175.661 176.094 -0.111 0.000 1.103 284 V CA -0.273 62.031 62.300 0.007 0.000 1.016 284 V CB 1.684 33.521 31.823 0.023 0.000 1.090 284 V HN 0.892 nan 8.190 nan 0.000 0.449 285 H N 0.199 119.254 119.070 -0.024 0.000 3.643 285 H HA 0.213 4.790 4.556 0.035 0.000 0.256 285 H C 1.514 176.815 175.328 -0.044 0.000 1.107 285 H CA 0.568 56.609 56.048 -0.011 0.000 1.175 285 H CB 0.035 29.793 29.762 -0.008 0.000 1.519 285 H HN 0.828 nan 8.280 nan 0.000 0.565 286 N N 1.776 120.493 118.700 0.028 0.000 2.678 286 N HA -0.022 4.740 4.740 0.035 0.000 0.199 286 N C 0.330 175.758 175.510 -0.137 0.000 1.353 286 N CA 0.504 53.529 53.050 -0.040 0.000 0.916 286 N CB -0.038 38.423 38.487 -0.043 0.000 1.057 286 N HN 0.215 nan 8.380 nan 0.000 0.449 287 A N 0.491 123.187 122.820 -0.208 0.000 2.351 287 A HA 0.485 4.826 4.320 0.035 0.000 0.257 287 A C 0.089 177.565 177.584 -0.181 0.000 1.087 287 A CA -0.293 51.530 52.037 -0.357 0.000 0.798 287 A CB 0.497 19.106 19.000 -0.652 0.000 1.033 287 A HN 0.298 nan 8.150 nan 0.000 0.488 288 K N 0.270 120.553 120.400 -0.196 0.000 2.267 288 K HA 0.680 5.021 4.320 0.035 0.000 0.246 288 K C -0.973 175.542 176.600 -0.142 0.000 0.954 288 K CA -0.293 55.922 56.287 -0.119 0.000 0.824 288 K CB 2.003 34.442 32.500 -0.102 0.000 1.167 288 K HN 0.499 nan 8.250 nan 0.000 0.431 289 T N 1.809 116.304 114.554 -0.099 0.000 2.864 289 T HA 0.308 4.679 4.350 0.035 0.000 0.310 289 T C -0.799 173.870 174.700 -0.052 0.000 1.040 289 T CA -0.938 61.086 62.100 -0.128 0.000 0.977 289 T CB 0.402 69.224 68.868 -0.078 0.000 0.976 289 T HN 0.263 nan 8.240 nan 0.000 0.459 290 K N 4.513 124.883 120.400 -0.051 0.000 2.416 290 K HA 0.199 4.540 4.320 0.035 0.000 0.283 290 K C -1.934 174.675 176.600 0.015 0.000 1.037 290 K CA -1.298 54.980 56.287 -0.014 0.000 0.995 290 K CB 0.055 32.548 32.500 -0.011 0.000 0.938 290 K HN 0.381 nan 8.250 nan 0.000 0.475 291 P HA -0.198 nan 4.420 nan 0.000 0.270 291 P C -0.485 176.851 177.300 0.059 0.000 1.167 291 P CA 0.671 63.793 63.100 0.036 0.000 0.759 291 P CB 0.449 32.169 31.700 0.033 0.000 0.777 292 R N 2.042 122.582 120.500 0.066 0.000 2.811 292 R HA 0.070 4.431 4.340 0.035 0.000 0.265 292 R C 0.714 177.120 176.300 0.177 0.000 1.026 292 R CA 0.369 56.547 56.100 0.129 0.000 1.142 292 R CB 0.019 30.348 30.300 0.049 0.000 1.027 292 R HN 0.583 nan 8.270 nan 0.000 0.465 293 E N 0.417 120.746 120.200 0.215 0.000 2.432 293 E HA 0.104 4.476 4.350 0.035 0.000 0.272 293 E C -1.383 175.119 176.600 -0.165 0.000 0.937 293 E CA -0.650 55.772 56.400 0.037 0.000 0.812 293 E CB 1.179 30.869 29.700 -0.017 0.000 1.377 293 E HN 0.410 nan 8.360 nan 0.000 0.399 294 E N 2.664 122.690 120.200 -0.290 0.000 2.924 294 E HA -0.161 4.210 4.350 0.035 0.000 0.236 294 E C -0.005 176.231 176.600 -0.605 0.000 1.028 294 E CA 0.490 56.563 56.400 -0.546 0.000 0.952 294 E CB 0.360 29.894 29.700 -0.277 0.000 0.918 294 E HN 0.355 nan 8.360 nan 0.000 0.536 295 Q N 4.504 124.000 119.800 -0.507 0.000 2.800 295 Q HA -0.063 4.298 4.340 0.035 0.000 0.261 295 Q C -0.603 175.236 176.000 -0.269 0.000 1.093 295 Q CA -0.114 55.428 55.803 -0.434 0.000 0.943 295 Q CB -0.426 28.187 28.738 -0.208 0.000 1.591 295 Q HN 0.586 nan 8.270 nan 0.000 0.429 296 Y N 0.866 121.132 120.300 -0.058 0.000 2.996 296 Y HA -0.297 4.268 4.550 0.025 0.000 0.221 296 Y C 0.528 176.415 175.900 -0.021 0.000 1.054 296 Y CA 1.401 59.481 58.100 -0.033 0.000 0.810 296 Y CB -1.942 36.506 38.460 -0.020 0.000 1.079 296 Y HN 0.522 nan 8.280 nan 0.000 0.453 297 D N -3.285 117.164 120.400 0.081 0.000 4.260 297 D HA 0.016 4.677 4.640 0.035 0.000 0.169 297 D C 0.709 177.026 176.300 0.029 0.000 0.618 297 D CA 0.849 54.879 54.000 0.050 0.000 0.656 297 D CB -0.551 40.274 40.800 0.042 0.000 1.691 297 D HN 0.387 nan 8.370 nan 0.000 0.197 298 S N -2.020 113.694 115.700 0.023 0.000 2.868 298 S HA -0.327 4.164 4.470 0.035 0.000 0.270 298 S C 0.876 175.467 174.600 -0.015 0.000 1.300 298 S CA 1.979 60.220 58.200 0.069 0.000 1.362 298 S CB -3.015 60.269 63.200 0.139 0.000 1.685 298 S HN 1.412 nan 8.310 nan 0.000 0.682 299 T N -0.749 113.765 114.554 -0.067 0.000 2.754 299 T HA 0.597 4.968 4.350 0.035 0.000 0.286 299 T C -0.094 174.464 174.700 -0.235 0.000 0.997 299 T CA -0.321 61.745 62.100 -0.058 0.000 0.982 299 T CB 0.513 69.386 68.868 0.007 0.000 1.027 299 T HN 0.400 nan 8.240 nan 0.000 0.529 300 Y N -0.451 119.820 120.300 -0.048 0.000 2.509 300 Y HA 0.591 5.158 4.550 0.028 0.000 0.341 300 Y C 0.611 176.494 175.900 -0.029 0.000 1.038 300 Y CA -1.095 56.966 58.100 -0.065 0.000 1.089 300 Y CB 2.063 40.476 38.460 -0.079 0.000 1.241 300 Y HN 0.692 nan 8.280 nan 0.000 0.468 301 R N 1.960 122.560 120.500 0.168 0.000 2.409 301 R HA 0.722 5.084 4.340 0.035 0.000 0.313 301 R C -2.276 174.116 176.300 0.153 0.000 0.953 301 R CA -0.456 55.717 56.100 0.121 0.000 0.849 301 R CB 0.921 31.250 30.300 0.047 0.000 1.171 301 R HN 0.535 nan 8.270 nan 0.000 0.458 302 V N 5.128 125.148 119.914 0.177 0.000 2.540 302 V HA 0.510 4.651 4.120 0.035 0.000 0.302 302 V C -0.716 175.524 176.094 0.244 0.000 1.035 302 V CA -0.772 61.660 62.300 0.221 0.000 0.873 302 V CB 1.995 33.991 31.823 0.288 0.000 0.992 302 V HN 0.492 nan 8.190 nan 0.000 0.428 303 V N 3.213 123.194 119.914 0.112 0.000 2.588 303 V HA 0.566 4.707 4.120 0.035 0.000 0.304 303 V C -0.157 175.793 176.094 -0.239 0.000 1.042 303 V CA -0.333 61.962 62.300 -0.008 0.000 0.877 303 V CB 2.255 34.097 31.823 0.033 0.000 0.996 303 V HN 0.852 nan 8.190 nan 0.000 0.425 304 S N 3.659 119.107 115.700 -0.420 0.000 2.454 304 S HA 0.758 5.249 4.470 0.035 0.000 0.306 304 S C -0.877 173.669 174.600 -0.090 0.000 1.100 304 S CA -0.443 57.499 58.200 -0.430 0.000 1.087 304 S CB 1.398 64.137 63.200 -0.769 0.000 1.019 304 S HN 0.485 nan 8.310 nan 0.000 0.480 305 V N 5.827 125.631 119.914 -0.183 0.000 2.417 305 V HA 0.563 4.704 4.120 0.035 0.000 0.291 305 V C -0.602 175.237 176.094 -0.425 0.000 1.024 305 V CA -0.800 61.365 62.300 -0.223 0.000 0.861 305 V CB 1.341 33.071 31.823 -0.155 0.000 0.985 305 V HN 0.781 nan 8.190 nan 0.000 0.436 306 L N 4.942 125.793 121.223 -0.619 0.000 2.325 306 L HA 0.645 5.006 4.340 0.035 0.000 0.281 306 L C 0.308 176.929 176.870 -0.415 0.000 1.004 306 L CA 0.438 54.843 54.840 -0.726 0.000 0.823 306 L CB 1.852 43.113 42.059 -1.330 0.000 1.236 306 L HN 0.698 nan 8.230 nan 0.000 0.415 307 T N 4.770 119.151 114.554 -0.288 0.000 2.884 307 T HA 0.525 4.896 4.350 0.035 0.000 0.298 307 T C -0.144 174.465 174.700 -0.152 0.000 0.998 307 T CA 0.013 61.991 62.100 -0.203 0.000 1.124 307 T CB 0.965 69.749 68.868 -0.140 0.000 0.931 307 T HN 0.630 nan 8.240 nan 0.000 0.531 308 V N 2.077 121.898 119.914 -0.156 0.000 3.001 308 V HA 0.698 4.840 4.120 0.035 0.000 0.314 308 V C -0.753 175.311 176.094 -0.050 0.000 1.099 308 V CA -1.335 60.941 62.300 -0.039 0.000 0.989 308 V CB 1.533 33.299 31.823 -0.095 0.000 1.040 308 V HN 0.769 nan 8.190 nan 0.000 0.434 309 L N 3.014 124.288 121.223 0.085 0.000 2.305 309 L HA 0.471 4.832 4.340 0.035 0.000 0.281 309 L C 1.442 178.407 176.870 0.157 0.000 1.085 309 L CA -0.528 54.388 54.840 0.125 0.000 0.813 309 L CB 0.784 42.943 42.059 0.167 0.000 1.157 309 L HN 0.885 nan 8.230 nan 0.000 0.436 310 H N 1.033 120.159 119.070 0.092 0.000 2.252 310 H HA -0.196 4.381 4.556 0.036 0.000 0.292 310 H C 1.607 177.042 175.328 0.180 0.000 1.082 310 H CA 1.671 57.790 56.048 0.119 0.000 1.229 310 H CB -0.091 29.725 29.762 0.091 0.000 1.353 310 H HN 0.526 nan 8.280 nan 0.000 0.488 311 Q N 0.430 120.411 119.800 0.302 0.000 2.515 311 Q HA -0.120 4.241 4.340 0.035 0.000 0.215 311 Q C 1.277 177.397 176.000 0.200 0.000 0.983 311 Q CA 1.020 56.951 55.803 0.214 0.000 0.905 311 Q CB -0.146 28.682 28.738 0.150 0.000 0.961 311 Q HN 0.551 nan 8.270 nan 0.000 0.503 312 D N -0.788 119.755 120.400 0.239 0.000 2.149 312 D HA -0.096 4.565 4.640 0.035 0.000 0.206 312 D C 1.391 177.883 176.300 0.321 0.000 0.967 312 D CA 0.512 54.661 54.000 0.249 0.000 0.848 312 D CB -0.072 40.896 40.800 0.280 0.000 0.998 312 D HN 0.341 nan 8.370 nan 0.000 0.474 313 W N 0.686 122.084 121.300 0.163 0.000 2.409 313 W HA -0.098 4.583 4.660 0.036 0.000 0.299 313 W C 1.170 177.750 176.519 0.102 0.000 1.203 313 W CA 0.534 57.960 57.345 0.136 0.000 1.298 313 W CB -0.261 29.193 29.460 -0.010 0.000 1.127 313 W HN -0.035 nan 8.180 nan 0.000 0.528 314 L N 1.034 122.426 121.223 0.283 0.000 2.201 314 L HA -0.122 4.240 4.340 0.035 0.000 0.212 314 L C 1.843 178.746 176.870 0.054 0.000 1.105 314 L CA 1.513 56.442 54.840 0.149 0.000 0.775 314 L CB -1.192 40.984 42.059 0.195 0.000 0.913 314 L HN -0.007 nan 8.230 nan 0.000 0.440 315 N N -0.486 118.258 118.700 0.073 0.000 2.461 315 N HA 0.024 4.785 4.740 0.035 0.000 0.188 315 N C 1.002 176.509 175.510 -0.005 0.000 1.134 315 N CA 0.490 53.567 53.050 0.046 0.000 0.878 315 N CB 0.133 38.662 38.487 0.069 0.000 0.972 315 N HN 0.417 nan 8.380 nan 0.000 0.456 316 G N 1.310 110.064 108.800 -0.076 0.000 2.147 316 G HA2 -0.274 3.708 3.960 0.035 0.000 0.244 316 G HA3 -0.274 3.708 3.960 0.035 0.000 0.244 316 G C 0.013 174.853 174.900 -0.100 0.000 1.005 316 G CA 0.055 45.066 45.100 -0.147 0.000 0.713 316 G HN 0.167 nan 8.290 nan 0.000 0.515 317 K N 0.854 121.241 120.400 -0.021 0.000 2.336 317 K HA 0.461 4.802 4.320 0.035 0.000 0.262 317 K C 0.874 177.459 176.600 -0.025 0.000 0.992 317 K CA 0.254 56.522 56.287 -0.031 0.000 0.927 317 K CB 0.414 32.885 32.500 -0.048 0.000 0.956 317 K HN 0.517 nan 8.250 nan 0.000 0.495 318 E N 1.106 121.251 120.200 -0.091 0.000 2.242 318 E HA 0.211 4.582 4.350 0.035 0.000 0.275 318 E C -0.932 175.609 176.600 -0.099 0.000 1.002 318 E CA -0.610 55.792 56.400 0.004 0.000 0.841 318 E CB 0.892 30.591 29.700 -0.002 0.000 1.109 318 E HN 0.307 nan 8.360 nan 0.000 0.394 319 Y N 1.542 121.944 120.300 0.171 0.000 2.345 319 Y HA 0.236 4.807 4.550 0.035 0.000 0.331 319 Y C 0.108 176.136 175.900 0.213 0.000 0.959 319 Y CA -0.657 57.607 58.100 0.274 0.000 1.204 319 Y CB 1.225 39.925 38.460 0.399 0.000 1.135 319 Y HN 0.158 nan 8.280 nan 0.000 0.477 320 K N 3.635 124.183 120.400 0.246 0.000 2.281 320 K HA 0.434 4.775 4.320 0.035 0.000 0.272 320 K C -1.145 175.464 176.600 0.015 0.000 1.048 320 K CA -0.398 55.953 56.287 0.106 0.000 0.898 320 K CB 0.742 33.269 32.500 0.045 0.000 1.128 320 K HN 0.807 nan 8.250 nan 0.000 0.460 321 c N 6.286 124.758 118.600 -0.214 0.000 2.239 321 c HA 0.364 4.955 4.570 0.035 0.000 0.323 321 c C -0.131 173.750 174.090 -0.347 0.000 1.205 321 c CA -0.794 55.163 56.329 -0.621 0.000 1.584 321 c CB -0.618 41.291 42.510 -1.001 0.000 2.201 321 c HN 0.886 nan 8.230 nan 0.000 0.475 322 K N 5.623 125.879 120.400 -0.240 0.000 2.267 322 K HA 0.562 4.903 4.320 0.035 0.000 0.282 322 K C -0.973 175.518 176.600 -0.182 0.000 1.078 322 K CA -0.322 55.873 56.287 -0.153 0.000 0.903 322 K CB 0.718 33.189 32.500 -0.049 0.000 1.111 322 K HN 0.641 nan 8.250 nan 0.000 0.475 323 V N 4.114 123.903 119.914 -0.208 0.000 2.398 323 V HA 0.331 4.472 4.120 0.035 0.000 0.286 323 V C -0.487 175.460 176.094 -0.245 0.000 1.026 323 V CA -0.671 61.452 62.300 -0.294 0.000 0.868 323 V CB 1.288 32.942 31.823 -0.282 0.000 0.982 323 V HN 0.932 nan 8.190 nan 0.000 0.443 324 S N 3.967 119.506 115.700 -0.268 0.000 2.526 324 S HA 0.687 5.178 4.470 0.035 0.000 0.293 324 S C -0.920 173.561 174.600 -0.198 0.000 1.092 324 S CA -0.831 57.256 58.200 -0.188 0.000 0.980 324 S CB 2.201 65.320 63.200 -0.134 0.000 1.048 324 S HN 0.715 nan 8.310 nan 0.000 0.483 325 N N 0.822 119.434 118.700 -0.146 0.000 2.287 325 N HA 0.215 4.977 4.740 0.035 0.000 0.289 325 N C -0.033 175.427 175.510 -0.084 0.000 1.066 325 N CA -0.590 52.385 53.050 -0.125 0.000 0.841 325 N CB 1.636 40.050 38.487 -0.123 0.000 1.599 325 N HN 0.476 nan 8.380 nan 0.000 0.476 326 K N 1.438 121.796 120.400 -0.070 0.000 2.588 326 K HA -0.076 4.265 4.320 0.035 0.000 0.196 326 K C 0.752 177.330 176.600 -0.038 0.000 1.044 326 K CA 0.672 56.930 56.287 -0.048 0.000 0.934 326 K CB -0.424 32.052 32.500 -0.040 0.000 0.773 326 K HN 0.550 nan 8.250 nan 0.000 0.489 327 A N 0.069 122.864 122.820 -0.042 0.000 2.571 327 A HA 0.310 4.651 4.320 0.035 0.000 0.274 327 A C 0.103 177.665 177.584 -0.037 0.000 1.196 327 A CA -0.381 51.638 52.037 -0.030 0.000 0.957 327 A CB 0.459 19.448 19.000 -0.019 0.000 1.150 327 A HN 0.116 nan 8.150 nan 0.000 0.539 328 L N 0.795 121.989 121.223 -0.049 0.000 2.341 328 L HA 0.391 4.753 4.340 0.035 0.000 0.278 328 L C -1.136 175.703 176.870 -0.050 0.000 1.005 328 L CA -1.981 52.827 54.840 -0.054 0.000 0.818 328 L CB 1.899 43.915 42.059 -0.072 0.000 1.259 328 L HN 0.099 nan 8.230 nan 0.000 0.418 329 P HA -0.132 nan 4.420 nan 0.000 0.208 329 P C 0.199 177.470 177.300 -0.048 0.000 1.189 329 P CA 0.918 63.994 63.100 -0.041 0.000 0.931 329 P CB 0.283 31.961 31.700 -0.037 0.000 0.783 330 A N -0.201 122.586 122.820 -0.054 0.000 2.299 330 A HA 0.661 5.002 4.320 0.035 0.000 0.332 330 A C -2.493 175.045 177.584 -0.077 0.000 1.131 330 A CA -1.695 50.305 52.037 -0.061 0.000 0.844 330 A CB -0.181 18.783 19.000 -0.060 0.000 1.251 330 A HN 0.076 nan 8.150 nan 0.000 0.486 331 P HA 0.417 nan 4.420 nan 0.000 0.274 331 P C -0.875 176.357 177.300 -0.114 0.000 1.246 331 P CA -0.190 62.845 63.100 -0.107 0.000 0.795 331 P CB 0.464 32.099 31.700 -0.107 0.000 1.006 332 I N 1.060 121.550 120.570 -0.134 0.000 2.353 332 I HA 0.253 4.444 4.170 0.035 0.000 0.293 332 I C 0.644 176.673 176.117 -0.146 0.000 0.992 332 I CA -0.238 60.980 61.300 -0.138 0.000 1.268 332 I CB 0.797 38.704 38.000 -0.155 0.000 1.387 332 I HN 0.236 nan 8.210 nan 0.000 0.478 333 E N 6.025 126.145 120.200 -0.133 0.000 2.212 333 E HA 0.539 4.910 4.350 0.035 0.000 0.268 333 E C -1.079 175.452 176.600 -0.116 0.000 0.902 333 E CA -1.086 55.235 56.400 -0.132 0.000 0.779 333 E CB 2.251 31.875 29.700 -0.127 0.000 1.172 333 E HN 0.250 nan 8.360 nan 0.000 0.409 334 K N 1.827 122.162 120.400 -0.108 0.000 2.588 334 K HA 0.356 4.697 4.320 0.035 0.000 0.250 334 K C -1.151 175.436 176.600 -0.023 0.000 0.972 334 K CA -0.482 55.763 56.287 -0.070 0.000 0.821 334 K CB 2.147 34.591 32.500 -0.093 0.000 1.249 334 K HN 0.468 nan 8.250 nan 0.000 0.442 335 T N 3.150 117.715 114.554 0.018 0.000 2.945 335 T HA 0.784 5.155 4.350 0.035 0.000 0.286 335 T C 0.339 175.115 174.700 0.127 0.000 1.025 335 T CA -0.708 61.439 62.100 0.078 0.000 1.039 335 T CB 1.085 69.983 68.868 0.051 0.000 1.068 335 T HN 0.609 nan 8.240 nan 0.000 0.497 336 I N -1.226 119.471 120.570 0.213 0.000 3.006 336 I HA 0.889 5.081 4.170 0.035 0.000 0.306 336 I C -0.907 175.343 176.117 0.221 0.000 1.250 336 I CA -0.997 60.447 61.300 0.239 0.000 0.996 336 I CB 2.518 40.719 38.000 0.335 0.000 1.261 336 I HN 0.779 nan 8.210 nan 0.000 0.442 337 S N 1.413 117.144 115.700 0.052 0.000 2.627 337 S HA 0.351 4.842 4.470 0.035 0.000 0.268 337 S C -1.167 173.108 174.600 -0.543 0.000 1.130 337 S CA -1.154 56.806 58.200 -0.400 0.000 0.819 337 S CB 1.355 64.432 63.200 -0.205 0.000 1.100 337 S HN 1.043 nan 8.310 nan 0.000 0.465 338 K N 0.785 120.572 120.400 -1.022 0.000 2.436 338 K HA 0.492 4.833 4.320 0.035 0.000 0.275 338 K C 0.474 176.965 176.600 -0.182 0.000 0.999 338 K CA 0.057 56.026 56.287 -0.529 0.000 0.980 338 K CB 0.345 32.453 32.500 -0.653 0.000 0.919 338 K HN 0.950 nan 8.250 nan 0.000 0.484 339 A N 4.298 127.098 122.820 -0.033 0.000 2.546 339 A HA 0.029 4.370 4.320 0.035 0.000 0.243 339 A C -0.452 177.209 177.584 0.129 0.000 1.063 339 A CA 0.178 52.244 52.037 0.048 0.000 0.757 339 A CB -0.027 18.986 19.000 0.021 0.000 0.991 339 A HN 0.771 nan 8.150 nan 0.000 0.503 340 K N 1.375 121.853 120.400 0.130 0.000 2.383 340 K HA 0.462 4.803 4.320 0.035 0.000 0.286 340 K C 0.413 177.136 176.600 0.205 0.000 1.051 340 K CA 0.961 57.320 56.287 0.121 0.000 0.974 340 K CB 0.639 33.178 32.500 0.064 0.000 0.968 340 K HN 1.063 nan 8.250 nan 0.000 0.475 341 G N 1.782 110.669 108.800 0.144 0.000 2.376 341 G HA2 0.021 4.002 3.960 0.035 0.000 0.302 341 G HA3 0.021 4.002 3.960 0.035 0.000 0.302 341 G C -1.856 173.001 174.900 -0.072 0.000 1.586 341 G CA -0.991 44.059 45.100 -0.082 0.000 0.907 341 G HN 0.342 nan 8.290 nan 0.000 0.655 342 Q N 0.865 120.554 119.800 -0.186 0.000 2.271 342 Q HA 0.448 4.809 4.340 0.035 0.000 0.273 342 Q C -2.044 173.968 176.000 0.019 0.000 1.051 342 Q CA -1.063 54.704 55.803 -0.060 0.000 0.901 342 Q CB 0.700 29.395 28.738 -0.072 0.000 1.174 342 Q HN 0.338 nan 8.270 nan 0.000 0.385 343 P HA 0.053 nan 4.420 nan 0.000 0.267 343 P C -1.106 176.344 177.300 0.250 0.000 1.200 343 P CA 0.341 63.604 63.100 0.271 0.000 0.772 343 P CB 0.634 32.461 31.700 0.212 0.000 0.855 344 R N 1.508 122.223 120.500 0.358 0.000 2.514 344 R HA 0.242 4.604 4.340 0.035 0.000 0.296 344 R C -0.345 176.115 176.300 0.265 0.000 1.012 344 R CA -0.822 55.433 56.100 0.259 0.000 0.897 344 R CB 1.927 32.356 30.300 0.215 0.000 1.184 344 R HN 0.502 nan 8.270 nan 0.000 0.440 345 E N 5.020 125.333 120.200 0.189 0.000 2.415 345 E HA 0.062 4.433 4.350 0.035 0.000 0.263 345 E C -1.947 174.696 176.600 0.071 0.000 0.995 345 E CA -1.389 55.091 56.400 0.133 0.000 0.915 345 E CB 0.710 30.474 29.700 0.108 0.000 0.951 345 E HN 0.201 nan 8.360 nan 0.000 0.449 346 P HA 0.091 nan 4.420 nan 0.000 0.292 346 P C -1.219 176.001 177.300 -0.134 0.000 1.326 346 P CA -0.266 62.789 63.100 -0.075 0.000 0.787 346 P CB 0.883 32.360 31.700 -0.371 0.000 0.903 347 Q N 1.441 121.187 119.800 -0.090 0.000 2.352 347 Q HA 0.374 4.735 4.340 0.035 0.000 0.260 347 Q C -0.272 175.451 176.000 -0.460 0.000 0.976 347 Q CA -0.276 55.374 55.803 -0.255 0.000 0.881 347 Q CB 0.904 29.601 28.738 -0.067 0.000 1.235 347 Q HN 0.288 nan 8.270 nan 0.000 0.419 348 V N 3.138 122.603 119.914 -0.747 0.000 2.525 348 V HA 0.380 4.521 4.120 0.035 0.000 0.299 348 V C -1.438 174.191 176.094 -0.775 0.000 1.034 348 V CA -0.806 61.128 62.300 -0.610 0.000 0.863 348 V CB 0.813 32.391 31.823 -0.407 0.000 0.999 348 V HN 0.606 nan 8.190 nan 0.000 0.423 349 Y N 1.627 121.891 120.300 -0.060 0.000 2.462 349 Y HA 0.685 5.256 4.550 0.036 0.000 0.346 349 Y C 0.587 176.496 175.900 0.014 0.000 0.976 349 Y CA -0.988 57.102 58.100 -0.015 0.000 1.044 349 Y CB 2.277 40.737 38.460 0.001 0.000 1.230 349 Y HN 0.659 nan 8.280 nan 0.000 0.455 350 T N 1.463 116.130 114.554 0.188 0.000 2.859 350 T HA 0.847 5.218 4.350 0.035 0.000 0.281 350 T C -0.936 173.877 174.700 0.188 0.000 1.005 350 T CA -0.781 61.427 62.100 0.180 0.000 1.025 350 T CB 0.689 69.663 68.868 0.176 0.000 0.977 350 T HN 0.531 nan 8.240 nan 0.000 0.458 351 L N 3.973 125.302 121.223 0.177 0.000 2.406 351 L HA 0.533 4.894 4.340 0.035 0.000 0.272 351 L C -2.386 174.514 176.870 0.050 0.000 0.980 351 L CA -2.435 52.480 54.840 0.124 0.000 0.831 351 L CB 2.397 44.535 42.059 0.131 0.000 1.253 351 L HN 0.488 nan 8.230 nan 0.000 0.406 352 P HA 0.237 nan 4.420 nan 0.000 0.274 352 P C -2.588 174.577 177.300 -0.224 0.000 1.246 352 P CA -1.294 61.716 63.100 -0.150 0.000 0.795 352 P CB -0.088 31.665 31.700 0.088 0.000 1.006 353 P HA -0.006 nan 4.420 nan 0.000 0.268 353 P C 0.193 177.392 177.300 -0.168 0.000 1.208 353 P CA 0.166 63.059 63.100 -0.346 0.000 0.777 353 P CB 0.328 31.700 31.700 -0.546 0.000 0.875 354 S N 1.506 117.134 115.700 -0.119 0.000 2.576 354 S HA 0.064 4.556 4.470 0.035 0.000 0.276 354 S C 1.818 176.396 174.600 -0.037 0.000 1.339 354 S CA -0.769 57.396 58.200 -0.058 0.000 1.039 354 S CB 0.345 63.514 63.200 -0.052 0.000 0.902 354 S HN 0.431 nan 8.310 nan 0.000 0.516 355 R N 3.707 124.205 120.500 -0.004 0.000 2.094 355 R HA -0.133 4.228 4.340 0.035 0.000 0.239 355 R C 1.219 177.518 176.300 -0.001 0.000 1.137 355 R CA 1.778 57.887 56.100 0.015 0.000 0.943 355 R CB -1.701 28.613 30.300 0.023 0.000 0.850 355 R HN 0.715 nan 8.270 nan 0.000 0.433 356 E N 1.270 121.464 120.200 -0.010 0.000 2.169 356 E HA -0.230 4.142 4.350 0.035 0.000 0.202 356 E C 1.789 178.375 176.600 -0.024 0.000 1.016 356 E CA 1.482 57.873 56.400 -0.015 0.000 0.817 356 E CB -0.325 29.363 29.700 -0.020 0.000 0.736 356 E HN 0.658 nan 8.360 nan 0.000 0.462 357 E N -0.342 119.834 120.200 -0.040 0.000 2.427 357 E HA -0.058 4.313 4.350 0.035 0.000 0.196 357 E C 1.516 178.089 176.600 -0.046 0.000 1.028 357 E CA 0.086 56.452 56.400 -0.056 0.000 0.864 357 E CB 0.137 29.781 29.700 -0.093 0.000 0.813 357 E HN 0.102 nan 8.360 nan 0.000 0.514 358 M N 0.022 119.608 119.600 -0.022 0.000 2.557 358 M HA -0.060 4.442 4.480 0.035 0.000 0.259 358 M C 1.787 178.091 176.300 0.007 0.000 1.086 358 M CA 0.944 56.246 55.300 0.004 0.000 1.096 358 M CB -0.758 31.863 32.600 0.036 0.000 1.424 358 M HN 0.012 nan 8.290 nan 0.000 0.488 359 T N 0.472 115.024 114.554 -0.003 0.000 2.881 359 T HA -0.059 4.312 4.350 0.035 0.000 0.270 359 T C 1.131 175.828 174.700 -0.004 0.000 1.068 359 T CA 0.869 62.968 62.100 -0.001 0.000 1.131 359 T CB 0.034 68.898 68.868 -0.006 0.000 0.871 359 T HN 0.297 nan 8.240 nan 0.000 0.479 360 K N 1.800 122.192 120.400 -0.013 0.000 2.120 360 K HA 0.256 4.597 4.320 0.035 0.000 0.245 360 K C 0.748 177.342 176.600 -0.010 0.000 1.024 360 K CA -0.206 56.070 56.287 -0.018 0.000 0.906 360 K CB 0.308 32.787 32.500 -0.034 0.000 1.051 360 K HN -0.010 nan 8.250 nan 0.000 0.491 361 N N 0.093 118.786 118.700 -0.011 0.000 2.402 361 N HA -0.055 4.707 4.740 0.035 0.000 0.174 361 N C -0.150 175.355 175.510 -0.008 0.000 1.027 361 N CA 0.749 53.798 53.050 -0.002 0.000 0.891 361 N CB 0.351 38.837 38.487 -0.001 0.000 1.016 361 N HN 0.345 nan 8.380 nan 0.000 0.439 362 Q N 0.546 120.329 119.800 -0.029 0.000 2.235 362 Q HA 0.467 4.828 4.340 0.035 0.000 0.256 362 Q C -0.654 175.296 176.000 -0.084 0.000 0.951 362 Q CA -0.458 55.314 55.803 -0.052 0.000 0.890 362 Q CB 2.601 31.304 28.738 -0.057 0.000 1.279 362 Q HN -0.109 nan 8.270 nan 0.000 0.444 363 V N 0.714 120.550 119.914 -0.131 0.000 2.914 363 V HA 0.546 4.687 4.120 0.035 0.000 0.314 363 V C -0.447 175.479 176.094 -0.280 0.000 1.084 363 V CA -0.868 61.309 62.300 -0.205 0.000 0.963 363 V CB 2.235 33.906 31.823 -0.253 0.000 1.025 363 V HN 0.891 nan 8.190 nan 0.000 0.432 364 S N 3.014 118.531 115.700 -0.304 0.000 2.478 364 S HA 0.790 5.281 4.470 0.035 0.000 0.312 364 S C -1.106 173.256 174.600 -0.396 0.000 1.094 364 S CA -0.667 57.342 58.200 -0.318 0.000 1.081 364 S CB 1.299 64.372 63.200 -0.211 0.000 1.007 364 S HN 0.360 nan 8.310 nan 0.000 0.475 365 L N 2.901 123.834 121.223 -0.483 0.000 2.334 365 L HA 0.595 4.957 4.340 0.035 0.000 0.277 365 L C 0.535 177.282 176.870 -0.205 0.000 1.075 365 L CA 0.192 54.755 54.840 -0.462 0.000 0.804 365 L CB 1.300 42.969 42.059 -0.651 0.000 1.174 365 L HN 0.827 nan 8.230 nan 0.000 0.438 366 T N 1.217 115.777 114.554 0.010 0.000 2.829 366 T HA 0.375 4.746 4.350 0.035 0.000 0.280 366 T C -0.902 174.017 174.700 0.366 0.000 0.999 366 T CA -0.348 61.878 62.100 0.211 0.000 0.983 366 T CB 1.326 70.289 68.868 0.158 0.000 0.968 366 T HN 0.623 nan 8.240 nan 0.000 0.446 367 c N 5.402 124.261 118.600 0.432 0.000 2.321 367 c HA 0.710 5.302 4.570 0.035 0.000 0.323 367 c C -0.422 173.752 174.090 0.140 0.000 1.191 367 c CA -0.922 55.540 56.329 0.222 0.000 1.455 367 c CB -1.183 41.309 42.510 -0.029 0.000 2.083 367 c HN 0.870 nan 8.230 nan 0.000 0.442 368 L N 7.295 128.566 121.223 0.079 0.000 2.312 368 L HA 0.773 5.134 4.340 0.035 0.000 0.281 368 L C -0.640 176.156 176.870 -0.123 0.000 1.070 368 L CA 0.349 55.100 54.840 -0.148 0.000 0.805 368 L CB 1.507 43.517 42.059 -0.082 0.000 1.174 368 L HN 0.502 nan 8.230 nan 0.000 0.434 369 V N 5.560 125.384 119.914 -0.149 0.000 2.445 369 V HA 0.434 4.575 4.120 0.035 0.000 0.283 369 V C -0.375 175.788 176.094 0.114 0.000 1.014 369 V CA -0.746 61.471 62.300 -0.139 0.000 0.852 369 V CB 0.916 32.550 31.823 -0.314 0.000 1.021 369 V HN 0.874 nan 8.190 nan 0.000 0.435 370 K N 1.875 122.382 120.400 0.178 0.000 2.295 370 K HA 0.869 5.210 4.320 0.035 0.000 0.239 370 K C 0.576 177.394 176.600 0.363 0.000 0.991 370 K CA -0.288 56.206 56.287 0.345 0.000 0.845 370 K CB 1.999 34.584 32.500 0.141 0.000 1.197 370 K HN 1.045 nan 8.250 nan 0.000 0.441 371 G N 1.375 110.368 108.800 0.321 0.000 2.350 371 G HA2 -0.217 3.765 3.960 0.035 0.000 0.298 371 G HA3 -0.217 3.765 3.960 0.035 0.000 0.298 371 G C -0.671 174.395 174.900 0.277 0.000 1.037 371 G CA 0.618 45.847 45.100 0.214 0.000 1.074 371 G HN 0.642 nan 8.290 nan 0.000 0.511 372 F N -1.444 118.569 119.950 0.104 0.000 2.576 372 F HA 0.882 5.430 4.527 0.035 0.000 0.313 372 F C -0.751 175.221 175.800 0.287 0.000 1.078 372 F CA -3.417 54.601 58.000 0.029 0.000 0.921 372 F CB 1.416 40.224 39.000 -0.321 0.000 1.232 372 F HN 0.221 nan 8.300 nan 0.000 0.459 373 Y N 3.391 123.847 120.300 0.260 0.000 2.482 373 Y HA 0.611 5.183 4.550 0.036 0.000 0.334 373 Y C -2.968 173.182 175.900 0.417 0.000 1.091 373 Y CA -2.539 55.749 58.100 0.315 0.000 1.027 373 Y CB 2.651 41.229 38.460 0.196 0.000 1.306 373 Y HN 0.545 nan 8.280 nan 0.000 0.446 374 P HA 0.116 nan 4.420 nan 0.000 0.289 374 P C 0.197 177.376 177.300 -0.202 0.000 1.299 374 P CA 0.164 62.977 63.100 -0.479 0.000 0.766 374 P CB 0.945 32.475 31.700 -0.283 0.000 1.226 375 S N -2.370 112.962 115.700 -0.614 0.000 2.522 375 S HA -0.039 4.453 4.470 0.035 0.000 0.227 375 S C 0.341 174.890 174.600 -0.085 0.000 0.986 375 S CA 0.097 57.924 58.200 -0.622 0.000 0.929 375 S CB -1.053 61.364 63.200 -1.305 0.000 0.769 375 S HN 0.346 nan 8.310 nan 0.000 0.529 376 D N 2.194 122.576 120.400 -0.031 0.000 2.368 376 D HA 0.349 5.010 4.640 0.035 0.000 0.268 376 D C -0.246 176.132 176.300 0.130 0.000 1.298 376 D CA 0.451 54.471 54.000 0.033 0.000 0.938 376 D CB 0.328 41.158 40.800 0.050 0.000 1.101 376 D HN 0.463 nan 8.370 nan 0.000 0.509 377 I N -0.249 120.378 120.570 0.095 0.000 3.004 377 I HA 0.556 4.747 4.170 0.035 0.000 0.305 377 I C -1.731 174.374 176.117 -0.021 0.000 1.312 377 I CA -0.963 60.376 61.300 0.066 0.000 0.992 377 I CB 2.014 40.008 38.000 -0.010 0.000 1.282 377 I HN 0.312 nan 8.210 nan 0.000 0.449 378 A N 6.019 128.807 122.820 -0.053 0.000 2.335 378 A HA 0.757 5.098 4.320 0.035 0.000 0.304 378 A C -1.637 175.885 177.584 -0.104 0.000 1.118 378 A CA -0.445 51.561 52.037 -0.051 0.000 0.757 378 A CB 1.487 20.474 19.000 -0.021 0.000 1.188 378 A HN 0.388 nan 8.150 nan 0.000 0.460 379 V N 3.026 122.888 119.914 -0.088 0.000 2.495 379 V HA 0.541 4.682 4.120 0.035 0.000 0.298 379 V C -0.175 175.828 176.094 -0.150 0.000 1.031 379 V CA -0.362 61.830 62.300 -0.179 0.000 0.871 379 V CB 1.478 33.190 31.823 -0.187 0.000 0.988 379 V HN 1.020 nan 8.190 nan 0.000 0.432 380 E N 2.626 122.629 120.200 -0.329 0.000 2.433 380 E HA 0.545 4.916 4.350 0.035 0.000 0.273 380 E C -1.819 174.405 176.600 -0.626 0.000 0.950 380 E CA -0.765 55.423 56.400 -0.353 0.000 0.796 380 E CB 2.834 32.491 29.700 -0.071 0.000 1.330 380 E HN 0.566 nan 8.360 nan 0.000 0.455 381 W N 1.176 122.183 121.300 -0.489 0.000 2.819 381 W HA 0.329 5.010 4.660 0.035 0.000 0.337 381 W C -0.284 176.191 176.519 -0.074 0.000 1.077 381 W CA -0.352 56.819 57.345 -0.291 0.000 1.226 381 W CB 1.753 30.970 29.460 -0.405 0.000 1.419 381 W HN 0.455 nan 8.180 nan 0.000 0.502 382 E N 0.357 120.735 120.200 0.296 0.000 2.433 382 E HA 0.730 5.102 4.350 0.035 0.000 0.278 382 E C -1.612 175.121 176.600 0.222 0.000 0.976 382 E CA -1.127 55.403 56.400 0.216 0.000 0.793 382 E CB 2.104 31.882 29.700 0.130 0.000 1.311 382 E HN 0.105 nan 8.360 nan 0.000 0.460 383 S N 1.459 117.222 115.700 0.104 0.000 2.736 383 S HA 0.301 4.792 4.470 0.035 0.000 0.285 383 S C -0.877 173.680 174.600 -0.072 0.000 1.163 383 S CA -0.566 57.588 58.200 -0.076 0.000 1.025 383 S CB 0.145 63.187 63.200 -0.262 0.000 1.030 383 S HN 0.647 nan 8.310 nan 0.000 0.486 384 N N 3.384 122.036 118.700 -0.080 0.000 2.714 384 N HA -0.207 4.554 4.740 0.035 0.000 0.253 384 N C 0.940 176.442 175.510 -0.014 0.000 1.024 384 N CA 1.546 54.565 53.050 -0.052 0.000 0.726 384 N CB -1.562 36.882 38.487 -0.073 0.000 0.908 384 N HN 1.412 nan 8.380 nan 0.000 0.542 385 G N -0.282 108.524 108.800 0.009 0.000 5.155 385 G HA2 -0.400 3.582 3.960 0.035 0.000 0.239 385 G HA3 -0.400 3.582 3.960 0.035 0.000 0.239 385 G C -0.111 174.812 174.900 0.039 0.000 1.409 385 G CA 0.470 45.584 45.100 0.022 0.000 0.927 385 G HN 0.469 nan 8.290 nan 0.000 0.710 386 Q N 3.027 122.847 119.800 0.033 0.000 2.304 386 Q HA 0.217 4.579 4.340 0.035 0.000 0.315 386 Q C -1.950 174.101 176.000 0.085 0.000 1.075 386 Q CA -0.063 55.771 55.803 0.051 0.000 0.988 386 Q CB 0.277 29.039 28.738 0.041 0.000 1.146 386 Q HN 0.579 nan 8.270 nan 0.000 0.383 387 P HA 0.049 nan 4.420 nan 0.000 0.275 387 P C -0.359 177.057 177.300 0.193 0.000 1.228 387 P CA -0.142 63.050 63.100 0.154 0.000 0.786 387 P CB 0.869 32.661 31.700 0.153 0.000 0.927 388 E N 2.817 123.172 120.200 0.259 0.000 2.194 388 E HA 0.050 4.421 4.350 0.035 0.000 0.284 388 E C 1.265 178.090 176.600 0.375 0.000 1.035 388 E CA -0.310 56.261 56.400 0.285 0.000 0.836 388 E CB 0.562 30.440 29.700 0.295 0.000 1.070 388 E HN 0.456 nan 8.360 nan 0.000 0.401 389 N N 3.566 122.420 118.700 0.256 0.000 2.048 389 N HA -0.189 4.572 4.740 0.035 0.000 0.193 389 N C 0.697 176.300 175.510 0.156 0.000 1.061 389 N CA 0.500 53.664 53.050 0.190 0.000 0.849 389 N CB -0.601 37.944 38.487 0.096 0.000 1.044 389 N HN 0.297 nan 8.380 nan 0.000 0.429 390 N N 1.321 120.078 118.700 0.095 0.000 2.383 390 N HA -0.110 4.652 4.740 0.035 0.000 0.295 390 N C -1.280 174.275 175.510 0.074 0.000 1.281 390 N CA 0.139 53.204 53.050 0.025 0.000 1.048 390 N CB -1.028 37.454 38.487 -0.008 0.000 1.455 390 N HN 0.464 nan 8.380 nan 0.000 0.488 391 Y N 0.675 120.947 120.300 -0.046 0.000 2.424 391 Y HA 0.492 5.064 4.550 0.036 0.000 0.323 391 Y C -1.614 174.304 175.900 0.029 0.000 1.174 391 Y CA -1.209 56.862 58.100 -0.048 0.000 1.060 391 Y CB 0.800 39.237 38.460 -0.038 0.000 1.314 391 Y HN -0.098 nan 8.280 nan 0.000 0.439 392 K N 3.189 123.671 120.400 0.137 0.000 2.259 392 K HA 0.645 4.987 4.320 0.035 0.000 0.252 392 K C -1.133 175.589 176.600 0.203 0.000 0.936 392 K CA -0.795 55.542 56.287 0.082 0.000 0.810 392 K CB 2.310 34.823 32.500 0.021 0.000 1.143 392 K HN 0.897 nan 8.250 nan 0.000 0.427 393 T N 1.338 115.996 114.554 0.174 0.000 2.807 393 T HA 0.241 4.613 4.350 0.035 0.000 0.279 393 T C -0.036 174.730 174.700 0.110 0.000 0.993 393 T CA -0.662 61.550 62.100 0.187 0.000 0.970 393 T CB 1.278 70.262 68.868 0.194 0.000 0.950 393 T HN 0.635 nan 8.240 nan 0.000 0.441 394 T N 2.530 117.156 114.554 0.119 0.000 2.919 394 T HA 0.387 4.758 4.350 0.035 0.000 0.302 394 T C -2.106 172.617 174.700 0.040 0.000 1.031 394 T CA -1.469 60.676 62.100 0.075 0.000 1.127 394 T CB 0.351 69.278 68.868 0.099 0.000 0.952 394 T HN 0.286 nan 8.240 nan 0.000 0.540 395 P HA 0.251 nan 4.420 nan 0.000 0.272 395 P C -2.687 174.585 177.300 -0.048 0.000 1.254 395 P CA -1.335 61.754 63.100 -0.018 0.000 0.795 395 P CB -0.924 30.760 31.700 -0.026 0.000 1.022 396 P HA 0.134 nan 4.420 nan 0.000 0.271 396 P C -0.733 176.511 177.300 -0.094 0.000 1.218 396 P CA 0.244 63.291 63.100 -0.089 0.000 0.780 396 P CB 0.397 31.961 31.700 -0.227 0.000 0.901 397 V N 3.828 123.625 119.914 -0.195 0.000 2.588 397 V HA 0.234 4.375 4.120 0.035 0.000 0.304 397 V C -0.215 175.918 176.094 0.064 0.000 1.042 397 V CA -0.854 61.334 62.300 -0.187 0.000 0.877 397 V CB 1.936 33.373 31.823 -0.643 0.000 0.996 397 V HN 0.349 nan 8.190 nan 0.000 0.425 398 L N 4.189 125.481 121.223 0.114 0.000 2.385 398 L HA 0.412 4.774 4.340 0.035 0.000 0.281 398 L C 0.129 177.023 176.870 0.040 0.000 1.106 398 L CA 0.605 55.369 54.840 -0.126 0.000 0.856 398 L CB 0.309 42.273 42.059 -0.157 0.000 1.186 398 L HN 0.656 nan 8.230 nan 0.000 0.453 399 D N 1.498 121.932 120.400 0.058 0.000 2.377 399 D HA 0.116 4.778 4.640 0.035 0.000 0.245 399 D C 1.272 177.564 176.300 -0.013 0.000 1.196 399 D CA 0.604 54.666 54.000 0.104 0.000 0.962 399 D CB 1.651 42.501 40.800 0.083 0.000 1.127 399 D HN 0.682 nan 8.370 nan 0.000 0.471 400 S N 0.653 116.345 115.700 -0.014 0.000 2.374 400 S HA -0.233 4.258 4.470 0.035 0.000 0.227 400 S C 0.685 175.260 174.600 -0.042 0.000 1.037 400 S CA 1.331 59.516 58.200 -0.026 0.000 1.024 400 S CB -0.307 62.878 63.200 -0.026 0.000 0.861 400 S HN 0.628 nan 8.310 nan 0.000 0.456 401 D N 0.839 121.211 120.400 -0.048 0.000 2.741 401 D HA 0.331 4.993 4.640 0.035 0.000 0.233 401 D C 1.241 177.496 176.300 -0.076 0.000 1.160 401 D CA 0.174 54.143 54.000 -0.051 0.000 1.003 401 D CB -0.400 40.379 40.800 -0.037 0.000 1.064 401 D HN 0.463 nan 8.370 nan 0.000 0.503 402 G N 1.698 110.438 108.800 -0.099 0.000 2.279 402 G HA2 -0.407 3.575 3.960 0.035 0.000 0.269 402 G HA3 -0.407 3.575 3.960 0.035 0.000 0.269 402 G C 0.686 175.461 174.900 -0.210 0.000 0.992 402 G CA 1.323 46.339 45.100 -0.139 0.000 0.656 402 G HN 0.796 nan 8.290 nan 0.000 0.551 403 S N -0.777 114.813 115.700 -0.182 0.000 2.661 403 S HA 0.800 5.291 4.470 0.035 0.000 0.265 403 S C 0.009 174.342 174.600 -0.445 0.000 1.225 403 S CA -0.625 57.461 58.200 -0.190 0.000 0.986 403 S CB 1.344 64.524 63.200 -0.033 0.000 1.008 403 S HN 0.316 nan 8.310 nan 0.000 0.565 404 F N -0.171 119.618 119.950 -0.268 0.000 2.639 404 F HA 0.841 5.390 4.527 0.036 0.000 0.339 404 F C -0.213 175.461 175.800 -0.209 0.000 1.071 404 F CA -0.934 56.808 58.000 -0.431 0.000 0.994 404 F CB 1.886 40.314 39.000 -0.952 0.000 1.341 404 F HN 0.829 nan 8.300 nan 0.000 0.498 405 F N 0.455 120.474 119.950 0.115 0.000 2.799 405 F HA 0.731 5.280 4.527 0.036 0.000 0.316 405 F C -2.407 173.572 175.800 0.297 0.000 1.155 405 F CA -1.492 56.732 58.000 0.373 0.000 0.916 405 F CB 1.029 40.117 39.000 0.146 0.000 1.294 405 F HN 0.474 nan 8.300 nan 0.000 0.447 406 L N -0.566 120.734 121.223 0.129 0.000 2.999 406 L HA 0.764 5.125 4.340 0.035 0.000 0.274 406 L C -2.220 174.661 176.870 0.019 0.000 1.044 406 L CA -1.319 53.513 54.840 -0.014 0.000 0.943 406 L CB 1.150 43.235 42.059 0.044 0.000 1.522 406 L HN 0.817 nan 8.230 nan 0.000 0.400 407 Y N -1.047 119.334 120.300 0.135 0.000 2.570 407 Y HA 0.803 5.374 4.550 0.035 0.000 0.345 407 Y C -0.092 175.893 175.900 0.141 0.000 1.014 407 Y CA -0.648 57.544 58.100 0.154 0.000 1.063 407 Y CB 2.540 41.097 38.460 0.162 0.000 1.272 407 Y HN 0.709 nan 8.280 nan 0.000 0.477 408 S N 1.953 117.873 115.700 0.366 0.000 2.779 408 S HA 0.317 4.809 4.470 0.035 0.000 0.293 408 S C -1.366 173.529 174.600 0.491 0.000 1.150 408 S CA -0.856 57.586 58.200 0.404 0.000 1.057 408 S CB 0.365 63.776 63.200 0.351 0.000 1.021 408 S HN 0.580 nan 8.310 nan 0.000 0.485 409 K N 4.925 125.505 120.400 0.301 0.000 2.292 409 K HA 0.437 4.779 4.320 0.035 0.000 0.270 409 K C -0.878 175.658 176.600 -0.105 0.000 1.062 409 K CA -0.717 55.619 56.287 0.081 0.000 0.916 409 K CB 0.557 33.071 32.500 0.023 0.000 1.166 409 K HN 0.514 nan 8.250 nan 0.000 0.458 410 L N 4.378 125.272 121.223 -0.548 0.000 2.257 410 L HA 0.351 4.713 4.340 0.035 0.000 0.290 410 L C -0.914 175.611 176.870 -0.576 0.000 1.044 410 L CA 0.355 54.684 54.840 -0.852 0.000 0.810 410 L CB 1.418 42.269 42.059 -2.013 0.000 1.193 410 L HN 0.561 nan 8.230 nan 0.000 0.425 411 T N 5.310 119.657 114.554 -0.344 0.000 2.837 411 T HA 0.670 5.041 4.350 0.035 0.000 0.285 411 T C -0.360 174.183 174.700 -0.262 0.000 0.984 411 T CA -0.247 61.688 62.100 -0.275 0.000 1.049 411 T CB 1.374 70.145 68.868 -0.161 0.000 0.947 411 T HN 0.695 nan 8.240 nan 0.000 0.472 412 V N -0.601 119.158 119.914 -0.259 0.000 3.049 412 V HA 0.536 4.677 4.120 0.035 0.000 0.309 412 V C -1.090 174.965 176.094 -0.066 0.000 1.148 412 V CA -1.315 60.884 62.300 -0.168 0.000 0.990 412 V CB 2.189 33.830 31.823 -0.302 0.000 1.039 412 V HN 0.692 nan 8.190 nan 0.000 0.430 413 D N 2.678 123.087 120.400 0.015 0.000 2.434 413 D HA 0.048 4.709 4.640 0.035 0.000 0.252 413 D C 1.011 177.360 176.300 0.081 0.000 1.185 413 D CA 0.613 54.637 54.000 0.040 0.000 0.886 413 D CB 1.754 42.589 40.800 0.058 0.000 1.148 413 D HN 0.868 nan 8.370 nan 0.000 0.483 414 K N 2.061 122.501 120.400 0.067 0.000 2.127 414 K HA -0.285 4.056 4.320 0.035 0.000 0.212 414 K C 1.570 178.273 176.600 0.171 0.000 1.050 414 K CA 1.870 58.237 56.287 0.132 0.000 0.929 414 K CB 0.098 32.652 32.500 0.091 0.000 0.715 414 K HN 0.302 nan 8.250 nan 0.000 0.457 415 S N 0.798 116.565 115.700 0.112 0.000 2.412 415 S HA -0.305 4.187 4.470 0.035 0.000 0.246 415 S C 1.815 176.487 174.600 0.119 0.000 1.073 415 S CA 2.072 60.329 58.200 0.094 0.000 1.186 415 S CB -0.666 62.577 63.200 0.073 0.000 1.084 415 S HN 0.453 nan 8.310 nan 0.000 0.434 416 R N 0.052 120.652 120.500 0.166 0.000 2.080 416 R HA -0.127 4.235 4.340 0.035 0.000 0.236 416 R C 2.250 178.711 176.300 0.270 0.000 1.137 416 R CA 1.673 57.909 56.100 0.226 0.000 0.943 416 R CB -0.525 29.994 30.300 0.365 0.000 0.846 416 R HN 0.646 nan 8.270 nan 0.000 0.431 417 W N 2.171 123.563 121.300 0.153 0.000 2.325 417 W HA -0.254 4.427 4.660 0.035 0.000 0.299 417 W C 1.446 178.021 176.519 0.094 0.000 1.215 417 W CA 1.634 59.055 57.345 0.127 0.000 1.244 417 W CB -0.013 29.450 29.460 0.006 0.000 1.140 417 W HN 0.273 nan 8.180 nan 0.000 0.523 418 Q N 0.009 119.789 119.800 -0.034 0.000 2.137 418 Q HA -0.219 4.142 4.340 0.035 0.000 0.198 418 Q C 2.139 178.061 176.000 -0.129 0.000 0.960 418 Q CA 1.175 56.905 55.803 -0.122 0.000 0.847 418 Q CB -0.481 28.270 28.738 0.022 0.000 0.915 418 Q HN 0.277 nan 8.270 nan 0.000 0.448 419 Q N -0.103 119.663 119.800 -0.056 0.000 2.029 419 Q HA -0.186 4.175 4.340 0.035 0.000 0.209 419 Q C 1.262 177.202 176.000 -0.101 0.000 0.999 419 Q CA 2.399 58.172 55.803 -0.051 0.000 0.857 419 Q CB -0.234 28.496 28.738 -0.014 0.000 0.926 419 Q HN 0.597 nan 8.270 nan 0.000 0.415 420 G N -2.086 106.630 108.800 -0.139 0.000 2.870 420 G HA2 -0.138 3.844 3.960 0.035 0.000 0.216 420 G HA3 -0.138 3.844 3.960 0.035 0.000 0.216 420 G C -0.338 174.477 174.900 -0.141 0.000 0.973 420 G CA -0.314 44.678 45.100 -0.179 0.000 0.807 420 G HN 0.213 nan 8.290 nan 0.000 0.573 421 N N 0.142 118.787 118.700 -0.091 0.000 2.283 421 N HA 0.211 4.972 4.740 0.035 0.000 0.236 421 N C -0.186 175.231 175.510 -0.155 0.000 1.252 421 N CA 1.056 54.015 53.050 -0.151 0.000 0.856 421 N CB 1.268 39.649 38.487 -0.177 0.000 1.099 421 N HN 0.094 nan 8.380 nan 0.000 0.444 422 V N 2.807 122.546 119.914 -0.291 0.000 2.540 422 V HA 0.463 4.604 4.120 0.035 0.000 0.302 422 V C -0.658 175.288 176.094 -0.247 0.000 1.035 422 V CA -0.589 61.644 62.300 -0.110 0.000 0.873 422 V CB 0.896 32.693 31.823 -0.043 0.000 0.992 422 V HN 0.383 nan 8.190 nan 0.000 0.428 423 F N 1.427 121.496 119.950 0.199 0.000 2.508 423 F HA 0.709 5.257 4.527 0.035 0.000 0.325 423 F C 0.537 176.509 175.800 0.286 0.000 1.090 423 F CA -0.531 57.619 58.000 0.251 0.000 0.945 423 F CB 2.242 41.408 39.000 0.277 0.000 1.156 423 F HN 0.337 nan 8.300 nan 0.000 0.463 424 S N 0.938 116.895 115.700 0.427 0.000 2.500 424 S HA 0.452 4.943 4.470 0.035 0.000 0.301 424 S C -1.234 173.380 174.600 0.023 0.000 1.092 424 S CA -0.699 57.626 58.200 0.208 0.000 1.030 424 S CB 1.721 64.979 63.200 0.097 0.000 1.031 424 S HN 0.815 nan 8.310 nan 0.000 0.483 425 c N 4.363 122.749 118.600 -0.357 0.000 2.295 425 c HA 0.789 5.380 4.570 0.035 0.000 0.331 425 c C 0.262 173.998 174.090 -0.590 0.000 1.280 425 c CA -0.482 55.264 56.329 -0.973 0.000 1.746 425 c CB -0.887 40.896 42.510 -1.211 0.000 2.328 425 c HN 0.891 nan 8.230 nan 0.000 0.521 426 S N 5.128 120.484 115.700 -0.574 0.000 2.482 426 S HA 0.819 5.310 4.470 0.035 0.000 0.303 426 S C -0.968 173.311 174.600 -0.535 0.000 1.091 426 S CA -0.636 57.239 58.200 -0.541 0.000 1.057 426 S CB 1.493 64.462 63.200 -0.385 0.000 1.031 426 S HN 0.745 nan 8.310 nan 0.000 0.485 427 V N 3.632 123.199 119.914 -0.579 0.000 2.604 427 V HA 0.542 4.683 4.120 0.035 0.000 0.305 427 V C -0.499 175.401 176.094 -0.324 0.000 1.043 427 V CA -0.637 61.412 62.300 -0.419 0.000 0.888 427 V CB 1.771 33.349 31.823 -0.407 0.000 0.995 427 V HN 0.989 nan 8.190 nan 0.000 0.429 428 M N 4.340 123.839 119.600 -0.168 0.000 2.253 428 M HA 0.615 5.116 4.480 0.035 0.000 0.314 428 M C -1.100 175.216 176.300 0.026 0.000 1.019 428 M CA -0.333 54.953 55.300 -0.024 0.000 0.932 428 M CB 1.699 34.322 32.600 0.039 0.000 1.606 428 M HN 0.909 nan 8.290 nan 0.000 0.430 429 H N 0.266 119.288 119.070 -0.081 0.000 3.121 429 H HA 0.098 4.676 4.556 0.035 0.000 0.337 429 H C 0.036 175.295 175.328 -0.116 0.000 1.198 429 H CA -0.420 55.574 56.048 -0.090 0.000 1.274 429 H CB 1.328 31.044 29.762 -0.076 0.000 1.954 429 H HN 0.805 nan 8.280 nan 0.000 0.531 430 E N 2.820 122.662 120.200 -0.597 0.000 2.267 430 E HA -0.141 4.230 4.350 0.035 0.000 0.197 430 E C 1.052 177.682 176.600 0.051 0.000 0.998 430 E CA 1.302 57.379 56.400 -0.539 0.000 0.830 430 E CB 0.044 29.490 29.700 -0.424 0.000 0.751 430 E HN 0.461 nan 8.360 nan 0.000 0.491 431 A N 0.894 123.864 122.820 0.250 0.000 2.251 431 A HA 0.250 4.592 4.320 0.035 0.000 0.209 431 A C 0.766 178.536 177.584 0.310 0.000 1.187 431 A CA -0.160 52.093 52.037 0.360 0.000 0.823 431 A CB -0.107 19.170 19.000 0.462 0.000 0.846 431 A HN 0.177 nan 8.150 nan 0.000 0.486 432 L N -0.580 120.832 121.223 0.315 0.000 2.375 432 L HA 0.316 4.677 4.340 0.035 0.000 0.268 432 L C 0.503 177.527 176.870 0.258 0.000 1.058 432 L CA -1.151 53.828 54.840 0.231 0.000 0.803 432 L CB 0.786 42.944 42.059 0.165 0.000 1.212 432 L HN 0.412 nan 8.230 nan 0.000 0.451 433 H N 2.059 121.193 119.070 0.107 0.000 2.964 433 H HA 0.008 4.586 4.556 0.036 0.000 0.328 433 H C 0.479 175.851 175.328 0.073 0.000 1.030 433 H CA 0.652 56.742 56.048 0.070 0.000 1.445 433 H CB 0.071 29.860 29.762 0.046 0.000 1.449 433 H HN 0.609 nan 8.280 nan 0.000 0.581 434 N N 2.793 121.231 118.700 -0.437 0.000 2.753 434 N HA -0.270 4.491 4.740 0.035 0.000 0.251 434 N C -0.801 174.665 175.510 -0.073 0.000 1.097 434 N CA 0.517 53.333 53.050 -0.390 0.000 0.786 434 N CB -0.848 37.380 38.487 -0.431 0.000 1.137 434 N HN 0.766 nan 8.380 nan 0.000 0.566 435 H N -2.887 116.192 119.070 0.015 0.000 2.776 435 H HA -0.211 4.366 4.556 0.035 0.000 0.300 435 H C -0.973 174.442 175.328 0.146 0.000 1.161 435 H CA 1.863 57.954 56.048 0.071 0.000 1.147 435 H CB -1.933 27.857 29.762 0.047 0.000 1.366 435 H HN 0.621 nan 8.280 nan 0.000 0.397 436 Y N -0.915 119.423 120.300 0.065 0.000 2.264 436 Y HA 0.383 4.954 4.550 0.035 0.000 0.315 436 Y C -0.814 175.075 175.900 -0.018 0.000 1.262 436 Y CA -0.053 58.050 58.100 0.005 0.000 1.176 436 Y CB 1.085 39.536 38.460 -0.015 0.000 1.283 436 Y HN 0.209 nan 8.280 nan 0.000 0.405 437 T N 4.833 119.158 114.554 -0.382 0.000 2.940 437 T HA 0.597 4.969 4.350 0.035 0.000 0.288 437 T C -1.740 172.573 174.700 -0.645 0.000 1.045 437 T CA -0.431 61.491 62.100 -0.297 0.000 1.018 437 T CB 1.777 70.528 68.868 -0.196 0.000 1.151 437 T HN 0.733 nan 8.240 nan 0.000 0.529 438 Q N 2.446 122.041 119.800 -0.340 0.000 2.296 438 Q HA 0.414 4.775 4.340 0.035 0.000 0.254 438 Q C -1.861 174.046 176.000 -0.155 0.000 0.936 438 Q CA -0.788 54.832 55.803 -0.305 0.000 0.834 438 Q CB 1.194 29.869 28.738 -0.106 0.000 1.340 438 Q HN 0.365 nan 8.270 nan 0.000 0.428 439 K N 1.135 121.428 120.400 -0.177 0.000 2.164 439 K HA 0.568 4.910 4.320 0.035 0.000 0.258 439 K C -0.914 175.672 176.600 -0.023 0.000 0.951 439 K CA -0.295 55.936 56.287 -0.093 0.000 0.844 439 K CB 2.173 34.602 32.500 -0.118 0.000 1.099 439 K HN 0.470 nan 8.250 nan 0.000 0.435 440 S N 1.449 117.175 115.700 0.042 0.000 2.654 440 S HA 0.694 5.185 4.470 0.035 0.000 0.283 440 S C -1.206 173.501 174.600 0.178 0.000 1.180 440 S CA -0.673 57.593 58.200 0.110 0.000 1.021 440 S CB 0.717 63.972 63.200 0.092 0.000 1.018 440 S HN 0.404 nan 8.310 nan 0.000 0.532 441 L N 2.322 123.710 121.223 0.274 0.000 2.543 441 L HA 0.665 5.026 4.340 0.035 0.000 0.265 441 L C -0.670 176.489 176.870 0.481 0.000 0.945 441 L CA 0.290 55.353 54.840 0.371 0.000 0.869 441 L CB 1.527 43.843 42.059 0.427 0.000 1.294 441 L HN 0.864 nan 8.230 nan 0.000 0.405 442 S N 3.215 119.157 115.700 0.403 0.000 2.724 442 S HA 0.432 4.923 4.470 0.035 0.000 0.278 442 S C -0.744 173.698 174.600 -0.263 0.000 1.190 442 S CA -0.821 57.452 58.200 0.122 0.000 0.860 442 S CB 0.565 63.781 63.200 0.025 0.000 1.206 442 S HN 0.736 nan 8.310 nan 0.000 0.507 443 L N 2.930 123.709 121.223 -0.740 0.000 3.240 443 L HA 0.363 4.725 4.340 0.035 0.000 0.241 443 L C 0.429 177.199 176.870 -0.167 0.000 1.473 443 L CA 0.464 54.945 54.840 -0.599 0.000 1.114 443 L CB -2.084 39.599 42.059 -0.626 0.000 1.479 443 L HN 0.676 nan 8.230 nan 0.000 0.451 444 S N 0.000 115.693 115.700 -0.011 0.000 2.498 444 S HA 0.000 4.491 4.470 0.035 0.000 0.327 444 S CA 0.000 58.226 58.200 0.043 0.000 1.107 444 S CB 0.000 63.263 63.200 0.105 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517