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 1t89_1_A DATA FIRST_RESID 235 DATA SEQUENCE LGGPSVFLFP PKPKDTLMIS RTPEVTcVVV DVSHEDPEVK FNWYVDGVEV DATA SEQUENCE HNAKTKPREE QYNSTYRVVS VLTVLHQDWL NGKEYKcKVS NKALPAPIEK DATA SEQUENCE TISKAKGQPR EPQVYTLPPS REEMTKNQVS LTcLVKGFYP SDIAVEWESN DATA SEQUENCE GQPENNYKTT PPVLDSDGSF FLYSKLTVDK SRWQQGNVFS cSVMHEALHN DATA SEQUENCE HYTQKSLSLS 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 235 L HA 0.000 nan 4.340 nan 0.000 0.249 235 L C 0.000 176.862 176.870 -0.013 0.000 1.165 235 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 235 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 236 G N 0.260 109.054 108.800 -0.010 0.000 3.292 236 G HA2 0.450 4.410 3.960 -0.000 0.000 0.636 236 G HA3 0.450 4.410 3.960 -0.000 0.000 0.636 236 G C -0.185 174.713 174.900 -0.004 0.000 1.069 236 G CA 0.027 45.125 45.100 -0.004 0.000 0.890 236 G HN 1.462 nan 8.290 nan 0.000 0.427 237 G N 3.091 111.892 108.800 0.002 0.000 2.356 237 G HA2 0.768 4.728 3.960 -0.000 0.000 0.266 237 G HA3 0.768 4.728 3.960 -0.000 0.000 0.266 237 G C -3.052 171.855 174.900 0.013 0.000 1.312 237 G CA 0.225 45.328 45.100 0.004 0.000 0.922 237 G HN 1.067 nan 8.290 nan 0.000 0.480 238 P HA 0.489 nan 4.420 nan 0.000 0.274 238 P C -0.482 176.817 177.300 -0.003 0.000 1.231 238 P CA 0.074 63.189 63.100 0.026 0.000 0.790 238 P CB 1.595 33.307 31.700 0.021 0.000 0.951 239 S N 0.253 115.968 115.700 0.025 0.000 2.621 239 S HA 0.596 5.066 4.470 -0.000 0.000 0.302 239 S C -0.326 174.234 174.600 -0.066 0.000 1.093 239 S CA -0.657 57.511 58.200 -0.053 0.000 1.017 239 S CB 1.411 64.610 63.200 -0.001 0.000 1.077 239 S HN 0.275 nan 8.310 nan 0.000 0.517 240 V N 2.285 122.037 119.914 -0.271 0.000 2.638 240 V HA 0.568 4.688 4.120 -0.000 0.000 0.306 240 V C -1.540 174.340 176.094 -0.357 0.000 1.052 240 V CA -0.613 61.590 62.300 -0.162 0.000 0.885 240 V CB 1.173 32.926 31.823 -0.117 0.000 0.999 240 V HN 0.795 nan 8.190 nan 0.000 0.424 241 F N 3.950 124.006 119.950 0.176 0.000 2.520 241 F HA 0.661 5.188 4.527 -0.000 0.000 0.322 241 F C -0.182 175.786 175.800 0.279 0.000 1.103 241 F CA -0.632 57.474 58.000 0.177 0.000 0.926 241 F CB 1.891 41.069 39.000 0.296 0.000 1.154 241 F HN 0.214 nan 8.300 nan 0.000 0.453 242 L N 3.705 125.057 121.223 0.214 0.000 2.322 242 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 242 L C -1.374 175.546 176.870 0.082 0.000 1.014 242 L CA -0.587 54.424 54.840 0.286 0.000 0.815 242 L CB 1.274 43.447 42.059 0.189 0.000 1.247 242 L HN 0.471 nan 8.230 nan 0.000 0.421 243 F N 4.566 124.630 119.950 0.189 0.000 2.523 243 F HA 0.684 5.211 4.527 0.000 0.000 0.329 243 F C -2.029 173.823 175.800 0.087 0.000 1.061 243 F CA -2.231 55.843 58.000 0.123 0.000 0.967 243 F CB 1.299 40.349 39.000 0.084 0.000 1.218 243 F HN 0.284 nan 8.300 nan 0.000 0.480 244 P HA 0.410 nan 4.420 nan 0.000 0.307 244 P C -2.905 174.277 177.300 -0.196 0.000 1.307 244 P CA -1.976 61.107 63.100 -0.028 0.000 0.814 244 P CB 1.485 33.223 31.700 0.064 0.000 1.311 245 P HA 0.217 nan 4.420 nan 0.000 0.276 245 P C -0.484 176.626 177.300 -0.316 0.000 1.252 245 P CA -0.254 62.553 63.100 -0.489 0.000 0.802 245 P CB 0.524 31.732 31.700 -0.821 0.000 1.035 246 K N 2.014 122.286 120.400 -0.213 0.000 2.339 246 K HA 0.160 4.480 4.320 -0.000 0.000 0.286 246 K C -1.714 174.803 176.600 -0.138 0.000 1.050 246 K CA -1.798 54.410 56.287 -0.131 0.000 0.956 246 K CB -0.047 32.401 32.500 -0.087 0.000 0.990 246 K HN 0.232 nan 8.250 nan 0.000 0.475 247 P HA -0.214 nan 4.420 nan 0.000 0.217 247 P C 0.710 177.966 177.300 -0.074 0.000 1.158 247 P CA 1.678 64.730 63.100 -0.080 0.000 0.887 247 P CB 0.297 31.957 31.700 -0.066 0.000 0.792 248 K N -1.045 119.320 120.400 -0.060 0.000 2.155 248 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 248 K C 1.487 178.068 176.600 -0.032 0.000 1.052 248 K CA 1.388 57.652 56.287 -0.039 0.000 0.948 248 K CB -0.545 31.940 32.500 -0.025 0.000 0.728 248 K HN 0.156 nan 8.250 nan 0.000 0.448 249 D N 0.136 120.509 120.400 -0.045 0.000 2.224 249 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 249 D C 1.752 178.068 176.300 0.027 0.000 0.965 249 D CA 1.269 55.258 54.000 -0.019 0.000 0.852 249 D CB -0.047 40.718 40.800 -0.059 0.000 0.947 249 D HN 0.290 nan 8.370 nan 0.000 0.494 250 T N -2.414 112.123 114.554 -0.028 0.000 3.148 250 T HA 0.124 4.474 4.350 -0.000 0.000 0.253 250 T C 1.687 176.400 174.700 0.020 0.000 1.134 250 T CA 0.238 62.366 62.100 0.046 0.000 1.051 250 T CB -0.042 68.797 68.868 -0.048 0.000 0.959 250 T HN 0.095 nan 8.240 nan 0.000 0.525 251 L N -0.829 120.377 121.223 -0.029 0.000 2.433 251 L HA 0.483 4.823 4.340 -0.000 0.000 0.200 251 L C 1.355 178.220 176.870 -0.007 0.000 1.059 251 L CA 0.034 54.911 54.840 0.062 0.000 0.835 251 L CB -0.037 42.056 42.059 0.057 0.000 1.076 251 L HN 0.211 nan 8.230 nan 0.000 0.481 252 M N 1.249 120.812 119.600 -0.062 0.000 2.266 252 M HA 0.027 4.507 4.480 -0.000 0.000 0.340 252 M C 1.125 177.293 176.300 -0.220 0.000 1.486 252 M CA 0.212 55.459 55.300 -0.089 0.000 1.209 252 M CB 1.367 33.950 32.600 -0.029 0.000 1.714 252 M HN 0.214 nan 8.290 nan 0.000 0.459 253 I N 2.355 122.744 120.570 -0.301 0.000 2.657 253 I HA -0.264 3.906 4.170 -0.000 0.000 0.261 253 I C 2.191 178.351 176.117 0.072 0.000 1.212 253 I CA 1.539 62.651 61.300 -0.313 0.000 1.453 253 I CB 0.289 38.212 38.000 -0.129 0.000 1.092 253 I HN 0.801 nan 8.210 nan 0.000 0.452 254 S N 0.025 115.729 115.700 0.006 0.000 2.555 254 S HA 0.020 4.490 4.470 -0.000 0.000 0.230 254 S C 1.002 175.634 174.600 0.052 0.000 0.978 254 S CA -0.137 58.082 58.200 0.030 0.000 0.934 254 S CB -0.185 63.013 63.200 -0.003 0.000 0.766 254 S HN 0.367 nan 8.310 nan 0.000 0.533 255 R N 1.452 122.002 120.500 0.084 0.000 2.540 255 R HA 0.452 4.792 4.340 -0.000 0.000 0.287 255 R C -0.697 175.688 176.300 0.142 0.000 0.980 255 R CA -0.227 55.922 56.100 0.081 0.000 0.966 255 R CB 1.408 31.739 30.300 0.052 0.000 1.106 255 R HN 0.304 nan 8.270 nan 0.000 0.480 256 T N 1.335 115.904 114.554 0.026 0.000 2.781 256 T HA 0.348 4.698 4.350 -0.000 0.000 0.305 256 T C -2.409 172.226 174.700 -0.108 0.000 1.001 256 T CA -2.055 60.009 62.100 -0.060 0.000 0.950 256 T CB 1.202 70.024 68.868 -0.077 0.000 0.955 256 T HN 0.235 nan 8.240 nan 0.000 0.471 257 P HA 0.406 nan 4.420 nan 0.000 0.276 257 P C -0.505 176.630 177.300 -0.275 0.000 1.252 257 P CA -0.509 62.445 63.100 -0.244 0.000 0.802 257 P CB 0.508 32.019 31.700 -0.315 0.000 1.035 258 E N -1.030 118.986 120.200 -0.307 0.000 2.481 258 E HA 0.365 4.715 4.350 -0.000 0.000 0.301 258 E C -1.266 175.180 176.600 -0.257 0.000 0.948 258 E CA -1.004 55.228 56.400 -0.279 0.000 0.804 258 E CB 0.622 30.196 29.700 -0.210 0.000 1.265 258 E HN 0.117 nan 8.360 nan 0.000 0.406 259 V N 0.517 120.277 119.914 -0.256 0.000 2.546 259 V HA 0.601 4.721 4.120 -0.000 0.000 0.284 259 V C -0.083 176.064 176.094 0.088 0.000 1.050 259 V CA -0.153 62.104 62.300 -0.072 0.000 0.981 259 V CB 1.150 32.986 31.823 0.022 0.000 0.990 259 V HN 0.709 nan 8.190 nan 0.000 0.474 260 T N 4.190 118.883 114.554 0.233 0.000 2.823 260 T HA 0.393 4.742 4.350 -0.000 0.000 0.279 260 T C -0.480 174.525 174.700 0.508 0.000 0.998 260 T CA -0.246 62.023 62.100 0.282 0.000 0.994 260 T CB 1.274 70.177 68.868 0.058 0.000 0.960 260 T HN 1.004 nan 8.240 nan 0.000 0.448 261 c N 5.187 124.107 118.600 0.533 0.000 2.301 261 c HA 0.649 5.219 4.570 -0.000 0.000 0.313 261 c C -0.191 174.165 174.090 0.445 0.000 1.121 261 c CA -0.447 56.167 56.329 0.475 0.000 1.507 261 c CB -1.719 40.958 42.510 0.280 0.000 1.975 261 c HN 0.723 nan 8.230 nan 0.000 0.425 262 V N 6.301 126.477 119.914 0.435 0.000 2.509 262 V HA 0.523 4.643 4.120 -0.000 0.000 0.284 262 V C 0.086 176.425 176.094 0.409 0.000 1.047 262 V CA -0.371 62.152 62.300 0.372 0.000 0.952 262 V CB 1.577 33.562 31.823 0.271 0.000 0.988 262 V HN 0.575 nan 8.190 nan 0.000 0.469 263 V N 5.269 125.400 119.914 0.363 0.000 2.444 263 V HA 0.581 4.701 4.120 -0.000 0.000 0.294 263 V C -0.129 176.115 176.094 0.250 0.000 1.022 263 V CA -0.375 62.077 62.300 0.253 0.000 0.850 263 V CB 1.952 33.855 31.823 0.134 0.000 0.992 263 V HN 0.796 nan 8.190 nan 0.000 0.426 264 V N 0.977 121.038 119.914 0.245 0.000 3.166 264 V HA 0.754 4.874 4.120 -0.000 0.000 0.317 264 V C -0.305 175.896 176.094 0.179 0.000 1.136 264 V CA -1.041 61.399 62.300 0.234 0.000 1.035 264 V CB 1.716 33.701 31.823 0.270 0.000 1.110 264 V HN 0.755 nan 8.190 nan 0.000 0.450 265 D N -0.278 120.221 120.400 0.165 0.000 2.828 265 D HA -0.118 4.522 4.640 -0.000 0.000 0.241 265 D C -0.468 175.910 176.300 0.131 0.000 1.142 265 D CA 0.824 54.899 54.000 0.124 0.000 0.755 265 D CB -1.049 39.808 40.800 0.096 0.000 1.014 265 D HN 0.687 nan 8.370 nan 0.000 0.420 266 V N 1.160 121.189 119.914 0.192 0.000 2.334 266 V HA 0.339 4.459 4.120 -0.000 0.000 0.281 266 V C 1.001 177.277 176.094 0.303 0.000 1.016 266 V CA -0.629 61.808 62.300 0.228 0.000 0.832 266 V CB 1.623 33.615 31.823 0.283 0.000 0.999 266 V HN 0.428 nan 8.190 nan 0.000 0.439 267 S N 3.088 118.921 115.700 0.221 0.000 2.572 267 S HA 0.078 4.548 4.470 -0.000 0.000 0.267 267 S C 0.833 175.681 174.600 0.413 0.000 1.361 267 S CA 0.014 58.343 58.200 0.215 0.000 1.009 267 S CB 0.166 63.442 63.200 0.127 0.000 0.888 267 S HN 0.775 nan 8.310 nan 0.000 0.553 268 H N -0.068 119.069 119.070 0.112 0.000 2.548 268 H HA 0.090 4.646 4.556 -0.000 0.000 0.265 268 H C 1.111 176.535 175.328 0.160 0.000 0.969 268 H CA 0.498 56.661 56.048 0.193 0.000 1.155 268 H CB 0.322 30.102 29.762 0.031 0.000 1.394 268 H HN 0.650 nan 8.280 nan 0.000 0.570 269 E N 0.371 120.706 120.200 0.225 0.000 2.140 269 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 269 E C -0.127 176.537 176.600 0.107 0.000 0.973 269 E CA 0.727 57.207 56.400 0.133 0.000 0.829 269 E CB 0.507 30.259 29.700 0.087 0.000 0.781 269 E HN 0.261 nan 8.360 nan 0.000 0.466 270 D N -0.158 120.311 120.400 0.115 0.000 2.405 270 D HA 0.104 4.744 4.640 -0.000 0.000 0.264 270 D C -2.141 174.213 176.300 0.090 0.000 1.240 270 D CA -1.167 52.879 54.000 0.077 0.000 0.893 270 D CB 1.389 42.220 40.800 0.051 0.000 1.198 270 D HN 0.033 nan 8.370 nan 0.000 0.514 271 P HA 0.004 nan 4.420 nan 0.000 0.249 271 P C 0.280 177.559 177.300 -0.035 0.000 1.229 271 P CA 0.103 63.214 63.100 0.019 0.000 0.788 271 P CB 1.057 32.690 31.700 -0.113 0.000 1.072 272 E N 0.871 121.066 120.200 -0.008 0.000 2.265 272 E HA 0.204 4.554 4.350 -0.000 0.000 0.272 272 E C -0.566 176.028 176.600 -0.011 0.000 1.067 272 E CA -0.058 56.336 56.400 -0.010 0.000 0.900 272 E CB 1.159 30.857 29.700 -0.003 0.000 1.017 272 E HN -0.048 nan 8.360 nan 0.000 0.431 273 V N 5.153 125.068 119.914 0.002 0.000 2.407 273 V HA 0.215 4.335 4.120 -0.000 0.000 0.291 273 V C 0.110 176.191 176.094 -0.022 0.000 1.018 273 V CA -0.792 61.477 62.300 -0.053 0.000 0.842 273 V CB 1.672 33.474 31.823 -0.034 0.000 0.996 273 V HN 0.436 nan 8.190 nan 0.000 0.426 274 K N 4.960 125.301 120.400 -0.099 0.000 2.281 274 K HA 0.536 4.856 4.320 -0.000 0.000 0.272 274 K C -1.351 175.203 176.600 -0.076 0.000 1.048 274 K CA -0.399 55.881 56.287 -0.011 0.000 0.898 274 K CB 0.542 33.041 32.500 -0.003 0.000 1.128 274 K HN 0.438 nan 8.250 nan 0.000 0.460 275 F N 2.742 122.694 119.950 0.002 0.000 2.404 275 F HA 0.347 4.874 4.527 -0.000 0.000 0.339 275 F C 0.504 176.299 175.800 -0.007 0.000 1.105 275 F CA -0.518 57.461 58.000 -0.035 0.000 1.087 275 F CB 1.242 40.258 39.000 0.026 0.000 1.143 275 F HN 0.426 nan 8.300 nan 0.000 0.491 276 N N 3.117 121.884 118.700 0.112 0.000 2.410 276 N HA 0.187 4.927 4.740 -0.000 0.000 0.287 276 N C -1.710 173.812 175.510 0.020 0.000 1.044 276 N CA -0.530 52.572 53.050 0.086 0.000 0.881 276 N CB 1.751 40.337 38.487 0.164 0.000 1.405 276 N HN 0.513 nan 8.380 nan 0.000 0.490 277 W N 1.558 122.803 121.300 -0.090 0.000 2.570 277 W HA 0.484 5.144 4.660 -0.000 0.000 0.337 277 W C -0.556 175.807 176.519 -0.261 0.000 1.067 277 W CA -0.369 56.980 57.345 0.006 0.000 1.229 277 W CB 0.901 30.402 29.460 0.068 0.000 1.355 277 W HN 0.361 nan 8.180 nan 0.000 0.555 278 Y N 1.152 121.662 120.300 0.349 0.000 2.386 278 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 278 Y C -0.365 175.598 175.900 0.104 0.000 1.002 278 Y CA -1.304 56.906 58.100 0.182 0.000 1.068 278 Y CB 1.316 39.838 38.460 0.105 0.000 1.203 278 Y HN -0.016 nan 8.280 nan 0.000 0.443 279 V N 2.486 122.471 119.914 0.119 0.000 2.547 279 V HA 0.202 4.322 4.120 -0.000 0.000 0.299 279 V C -0.058 175.999 176.094 -0.061 0.000 1.040 279 V CA -0.922 61.300 62.300 -0.130 0.000 0.913 279 V CB 1.609 33.290 31.823 -0.237 0.000 0.992 279 V HN 0.851 nan 8.190 nan 0.000 0.449 280 D N 3.498 123.827 120.400 -0.119 0.000 2.814 280 D HA -0.216 4.424 4.640 -0.000 0.000 0.225 280 D C 1.266 177.567 176.300 0.001 0.000 1.170 280 D CA 2.060 56.028 54.000 -0.054 0.000 0.638 280 D CB -0.865 39.899 40.800 -0.060 0.000 1.050 280 D HN 1.239 nan 8.370 nan 0.000 0.418 281 G N -2.997 105.830 108.800 0.046 0.000 2.313 281 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 281 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 281 G C 0.410 175.404 174.900 0.156 0.000 1.023 281 G CA 0.290 45.430 45.100 0.067 0.000 0.626 281 G HN 1.024 nan 8.290 nan 0.000 0.503 282 V N -0.601 119.397 119.914 0.140 0.000 2.863 282 V HA 0.799 4.919 4.120 -0.000 0.000 0.307 282 V C 0.389 176.589 176.094 0.176 0.000 1.061 282 V CA -0.473 61.917 62.300 0.150 0.000 1.024 282 V CB 1.845 33.702 31.823 0.056 0.000 1.049 282 V HN 0.467 nan 8.190 nan 0.000 0.471 283 E N 0.988 121.237 120.200 0.081 0.000 2.316 283 E HA 0.312 4.662 4.350 -0.000 0.000 0.275 283 E C 0.487 177.059 176.600 -0.046 0.000 1.029 283 E CA -0.456 55.857 56.400 -0.145 0.000 0.871 283 E CB 1.658 31.247 29.700 -0.186 0.000 1.022 283 E HN 0.647 nan 8.360 nan 0.000 0.418 284 V N 3.911 123.817 119.914 -0.014 0.000 3.306 284 V HA -0.067 4.053 4.120 -0.000 0.000 0.264 284 V C 1.389 177.547 176.094 0.107 0.000 1.149 284 V CA 1.204 63.528 62.300 0.040 0.000 1.143 284 V CB -1.516 30.339 31.823 0.053 0.000 0.767 284 V HN 0.968 nan 8.190 nan 0.000 0.476 285 H N 1.320 120.354 119.070 -0.060 0.000 1.453 285 H HA -0.386 4.170 4.556 0.000 0.000 0.090 285 H C 1.640 176.962 175.328 -0.011 0.000 0.605 285 H CA 2.316 58.342 56.048 -0.036 0.000 1.901 285 H CB -0.860 28.885 29.762 -0.029 0.000 2.257 285 H HN 0.567 nan 8.280 nan 0.000 0.961 286 N N 0.742 119.499 118.700 0.095 0.000 2.545 286 N HA 0.330 5.070 4.740 -0.000 0.000 0.190 286 N C 1.187 176.667 175.510 -0.050 0.000 1.043 286 N CA 1.083 54.123 53.050 -0.017 0.000 0.879 286 N CB 0.162 38.634 38.487 -0.024 0.000 1.210 286 N HN 0.640 nan 8.380 nan 0.000 0.437 287 A N 0.492 123.304 122.820 -0.014 0.000 2.633 287 A HA -0.331 3.989 4.320 -0.000 0.000 0.308 287 A C 0.273 177.809 177.584 -0.081 0.000 1.436 287 A CA 1.818 53.831 52.037 -0.040 0.000 1.094 287 A CB -1.632 17.342 19.000 -0.044 0.000 0.852 287 A HN 0.368 nan 8.150 nan 0.000 0.518 288 K N -2.227 118.123 120.400 -0.084 0.000 3.414 288 K HA -0.102 4.218 4.320 -0.000 0.000 0.277 288 K C -0.187 176.319 176.600 -0.157 0.000 1.160 288 K CA 1.201 57.427 56.287 -0.100 0.000 0.832 288 K CB -2.347 30.100 32.500 -0.088 0.000 1.326 288 K HN 0.909 nan 8.250 nan 0.000 0.466 289 T N 1.974 116.424 114.554 -0.173 0.000 2.837 289 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 289 T C -0.131 174.472 174.700 -0.160 0.000 0.984 289 T CA -0.776 61.177 62.100 -0.246 0.000 1.049 289 T CB 1.448 70.157 68.868 -0.265 0.000 0.947 289 T HN 0.120 nan 8.240 nan 0.000 0.472 290 K N 3.414 123.712 120.400 -0.170 0.000 2.378 290 K HA 0.637 4.957 4.320 -0.000 0.000 0.252 290 K C -2.542 173.969 176.600 -0.150 0.000 0.931 290 K CA -1.813 54.396 56.287 -0.131 0.000 0.794 290 K CB 2.195 34.626 32.500 -0.116 0.000 1.181 290 K HN 0.276 nan 8.250 nan 0.000 0.425 291 P HA 0.577 nan 4.420 nan 0.000 0.328 291 P C -1.729 175.521 177.300 -0.083 0.000 1.257 291 P CA -0.727 62.283 63.100 -0.150 0.000 0.795 291 P CB 0.641 32.258 31.700 -0.139 0.000 1.903 292 R N -0.927 119.544 120.500 -0.048 0.000 6.721 292 R HA -0.051 4.288 4.340 -0.000 0.000 0.297 292 R C -1.247 175.036 176.300 -0.027 0.000 0.901 292 R CA 0.286 56.363 56.100 -0.038 0.000 1.658 292 R CB -1.917 28.355 30.300 -0.047 0.000 1.863 292 R HN 0.545 nan 8.270 nan 0.000 0.858 293 E N 3.054 123.221 120.200 -0.055 0.000 2.222 293 E HA 0.697 5.047 4.350 -0.000 0.000 0.267 293 E C -0.943 175.629 176.600 -0.047 0.000 0.963 293 E CA -0.715 55.645 56.400 -0.066 0.000 0.837 293 E CB 1.605 31.178 29.700 -0.213 0.000 1.183 293 E HN 0.599 nan 8.360 nan 0.000 0.403 294 E N 0.740 120.963 120.200 0.038 0.000 2.429 294 E HA 0.186 4.536 4.350 -0.000 0.000 0.276 294 E C -1.353 175.400 176.600 0.254 0.000 0.953 294 E CA -0.889 55.554 56.400 0.072 0.000 0.787 294 E CB 2.279 31.957 29.700 -0.036 0.000 1.307 294 E HN 0.467 nan 8.360 nan 0.000 0.458 295 Q N 1.478 121.357 119.800 0.131 0.000 2.333 295 Q HA 0.302 4.642 4.340 -0.000 0.000 0.268 295 Q C -1.166 174.820 176.000 -0.024 0.000 1.007 295 Q CA -0.196 55.657 55.803 0.082 0.000 0.810 295 Q CB 0.997 29.741 28.738 0.011 0.000 1.264 295 Q HN 0.758 nan 8.270 nan 0.000 0.452 296 Y N 2.830 123.160 120.300 0.050 0.000 2.893 296 Y HA 0.123 4.673 4.550 -0.000 0.000 0.195 296 Y C 1.868 177.772 175.900 0.007 0.000 0.964 296 Y CA -0.261 57.858 58.100 0.030 0.000 1.596 296 Y CB 0.325 38.807 38.460 0.038 0.000 1.247 296 Y HN 0.649 nan 8.280 nan 0.000 0.464 297 N N 0.248 119.078 118.700 0.216 0.000 2.006 297 N HA -0.165 4.575 4.740 -0.000 0.000 0.196 297 N C 0.711 176.240 175.510 0.033 0.000 1.070 297 N CA 2.515 55.610 53.050 0.075 0.000 0.859 297 N CB -0.362 38.139 38.487 0.023 0.000 1.060 297 N HN 0.380 nan 8.380 nan 0.000 0.424 298 S N -2.731 112.957 115.700 -0.021 0.000 2.790 298 S HA 0.071 4.541 4.470 -0.000 0.000 0.213 298 S C -0.110 174.324 174.600 -0.278 0.000 0.790 298 S CA -0.602 57.516 58.200 -0.138 0.000 1.339 298 S CB 0.045 63.147 63.200 -0.163 0.000 1.297 298 S HN 0.289 nan 8.310 nan 0.000 0.565 299 T N 0.484 114.994 114.554 -0.074 0.000 2.905 299 T HA 0.765 5.115 4.350 -0.000 0.000 0.283 299 T C -1.679 173.035 174.700 0.023 0.000 1.031 299 T CA -0.294 61.787 62.100 -0.032 0.000 1.002 299 T CB 1.024 69.915 68.868 0.038 0.000 1.200 299 T HN 0.175 nan 8.240 nan 0.000 0.560 300 Y N 0.835 121.274 120.300 0.231 0.000 2.528 300 Y HA 0.703 5.253 4.550 -0.000 0.000 0.335 300 Y C 0.586 176.581 175.900 0.158 0.000 1.093 300 Y CA -1.220 56.982 58.100 0.170 0.000 1.134 300 Y CB 1.357 39.890 38.460 0.123 0.000 1.253 300 Y HN 0.421 nan 8.280 nan 0.000 0.478 301 R N 1.975 122.703 120.500 0.380 0.000 2.510 301 R HA 0.642 4.982 4.340 -0.000 0.000 0.294 301 R C -2.233 174.192 176.300 0.208 0.000 1.056 301 R CA -0.392 55.871 56.100 0.272 0.000 0.918 301 R CB 1.360 31.825 30.300 0.276 0.000 1.187 301 R HN 0.585 nan 8.270 nan 0.000 0.437 302 V N 3.712 123.763 119.914 0.229 0.000 2.881 302 V HA 0.606 4.726 4.120 -0.000 0.000 0.316 302 V C -0.469 175.788 176.094 0.273 0.000 1.070 302 V CA -0.702 61.739 62.300 0.236 0.000 0.976 302 V CB 2.292 34.319 31.823 0.339 0.000 1.038 302 V HN 0.498 nan 8.190 nan 0.000 0.446 303 V N 1.321 121.307 119.914 0.119 0.000 2.559 303 V HA 0.427 4.547 4.120 -0.000 0.000 0.289 303 V C -0.289 175.647 176.094 -0.263 0.000 1.036 303 V CA -0.309 61.997 62.300 0.010 0.000 0.887 303 V CB 1.335 33.160 31.823 0.002 0.000 1.022 303 V HN 0.784 nan 8.190 nan 0.000 0.442 304 S N 2.943 118.282 115.700 -0.602 0.000 2.565 304 S HA 0.862 5.332 4.470 -0.000 0.000 0.290 304 S C -0.593 174.011 174.600 0.006 0.000 1.150 304 S CA -0.402 57.491 58.200 -0.512 0.000 1.058 304 S CB 1.666 64.327 63.200 -0.899 0.000 1.032 304 S HN 0.586 nan 8.310 nan 0.000 0.510 305 V N 4.777 124.637 119.914 -0.090 0.000 2.567 305 V HA 0.439 4.559 4.120 -0.000 0.000 0.298 305 V C -0.755 175.081 176.094 -0.431 0.000 1.047 305 V CA -0.667 61.531 62.300 -0.171 0.000 0.880 305 V CB 1.493 33.234 31.823 -0.136 0.000 1.009 305 V HN 0.797 nan 8.190 nan 0.000 0.429 306 L N 4.649 125.403 121.223 -0.781 0.000 2.295 306 L HA 0.661 5.001 4.340 -0.000 0.000 0.285 306 L C 0.473 177.075 176.870 -0.448 0.000 1.035 306 L CA 0.475 54.838 54.840 -0.794 0.000 0.806 306 L CB 1.801 43.092 42.059 -1.279 0.000 1.214 306 L HN 0.721 nan 8.230 nan 0.000 0.426 307 T N 4.172 118.541 114.554 -0.309 0.000 2.832 307 T HA 0.356 4.706 4.350 -0.000 0.000 0.296 307 T C -0.131 174.454 174.700 -0.192 0.000 0.968 307 T CA -0.396 61.562 62.100 -0.237 0.000 1.107 307 T CB 1.039 69.794 68.868 -0.188 0.000 0.916 307 T HN 0.348 nan 8.240 nan 0.000 0.517 308 V N 4.641 124.414 119.914 -0.234 0.000 2.439 308 V HA 0.300 4.420 4.120 -0.000 0.000 0.282 308 V C 0.406 176.430 176.094 -0.116 0.000 1.039 308 V CA -0.876 61.325 62.300 -0.165 0.000 0.913 308 V CB 1.338 32.924 31.823 -0.396 0.000 0.983 308 V HN 0.751 nan 8.190 nan 0.000 0.460 309 L N 4.483 125.732 121.223 0.044 0.000 2.361 309 L HA 0.272 4.612 4.340 -0.000 0.000 0.278 309 L C 1.532 178.455 176.870 0.089 0.000 1.113 309 L CA 0.054 54.894 54.840 -0.001 0.000 0.849 309 L CB 0.404 42.509 42.059 0.076 0.000 1.155 309 L HN 0.790 nan 8.230 nan 0.000 0.452 310 H N 1.407 120.548 119.070 0.119 0.000 2.268 310 H HA -0.289 4.267 4.556 -0.000 0.000 0.288 310 H C 1.715 177.170 175.328 0.211 0.000 1.088 310 H CA 2.135 58.276 56.048 0.156 0.000 1.182 310 H CB 0.095 29.922 29.762 0.108 0.000 1.348 310 H HN 0.641 nan 8.280 nan 0.000 0.499 311 Q N 0.733 120.708 119.800 0.291 0.000 1.943 311 Q HA -0.215 4.125 4.340 -0.000 0.000 0.213 311 Q C 1.979 178.102 176.000 0.205 0.000 1.017 311 Q CA 1.800 57.727 55.803 0.206 0.000 0.874 311 Q CB -0.789 28.036 28.738 0.145 0.000 0.960 311 Q HN 0.502 nan 8.270 nan 0.000 0.417 312 D N -0.214 120.306 120.400 0.201 0.000 2.723 312 D HA -0.255 4.385 4.640 -0.000 0.000 0.208 312 D C 1.337 177.801 176.300 0.272 0.000 1.050 312 D CA 1.550 55.684 54.000 0.225 0.000 0.893 312 D CB -0.924 40.062 40.800 0.310 0.000 1.062 312 D HN 0.498 nan 8.370 nan 0.000 0.478 313 W N 1.326 122.761 121.300 0.224 0.000 2.301 313 W HA -0.255 4.405 4.660 0.001 0.000 0.325 313 W C 2.190 178.782 176.519 0.122 0.000 1.250 313 W CA 1.321 58.770 57.345 0.173 0.000 1.261 313 W CB -0.774 28.703 29.460 0.028 0.000 1.157 313 W HN 0.067 nan 8.180 nan 0.000 0.473 314 L N 0.912 122.203 121.223 0.114 0.000 2.131 314 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 314 L C 1.984 178.816 176.870 -0.063 0.000 1.092 314 L CA 1.269 56.116 54.840 0.012 0.000 0.759 314 L CB -1.096 41.059 42.059 0.160 0.000 0.903 314 L HN 0.013 nan 8.230 nan 0.000 0.435 315 N N 0.355 119.048 118.700 -0.011 0.000 2.521 315 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 315 N C 1.318 176.788 175.510 -0.065 0.000 1.146 315 N CA 1.022 54.064 53.050 -0.014 0.000 0.893 315 N CB 0.533 39.036 38.487 0.027 0.000 0.975 315 N HN 0.457 nan 8.380 nan 0.000 0.451 316 G N 0.845 109.547 108.800 -0.165 0.000 2.132 316 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.234 316 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.234 316 G C 0.067 174.892 174.900 -0.124 0.000 0.989 316 G CA -0.257 44.724 45.100 -0.197 0.000 0.676 316 G HN 0.146 nan 8.290 nan 0.000 0.522 317 K N 0.799 121.165 120.400 -0.056 0.000 2.469 317 K HA 0.175 4.495 4.320 -0.000 0.000 0.274 317 K C 0.593 177.178 176.600 -0.025 0.000 0.983 317 K CA 0.317 56.578 56.287 -0.044 0.000 0.974 317 K CB 0.577 33.052 32.500 -0.041 0.000 0.913 317 K HN 0.550 nan 8.250 nan 0.000 0.493 318 E N 2.037 122.191 120.200 -0.077 0.000 2.197 318 E HA 0.166 4.516 4.350 -0.000 0.000 0.281 318 E C -0.982 175.597 176.600 -0.035 0.000 0.995 318 E CA -0.531 55.888 56.400 0.032 0.000 0.808 318 E CB 0.814 30.532 29.700 0.029 0.000 1.093 318 E HN 0.269 nan 8.360 nan 0.000 0.394 319 Y N 1.998 122.423 120.300 0.209 0.000 2.342 319 Y HA 0.239 4.789 4.550 -0.000 0.000 0.338 319 Y C 0.344 176.440 175.900 0.326 0.000 0.965 319 Y CA -0.595 57.697 58.100 0.320 0.000 1.159 319 Y CB 1.167 39.875 38.460 0.413 0.000 1.157 319 Y HN 0.279 nan 8.280 nan 0.000 0.486 320 K N 2.920 123.560 120.400 0.401 0.000 2.164 320 K HA 0.700 5.020 4.320 -0.000 0.000 0.258 320 K C -1.362 175.392 176.600 0.257 0.000 0.951 320 K CA -0.552 55.908 56.287 0.290 0.000 0.844 320 K CB 1.208 33.829 32.500 0.201 0.000 1.099 320 K HN 0.776 nan 8.250 nan 0.000 0.435 321 c N 4.364 122.944 118.600 -0.032 0.000 2.396 321 c HA 0.501 5.071 4.570 -0.000 0.000 0.321 321 c C -1.178 172.790 174.090 -0.203 0.000 1.233 321 c CA -0.701 55.363 56.329 -0.443 0.000 1.440 321 c CB 0.339 42.361 42.510 -0.812 0.000 2.110 321 c HN 0.988 nan 8.230 nan 0.000 0.473 322 K N 5.592 125.907 120.400 -0.142 0.000 2.521 322 K HA 0.612 4.932 4.320 -0.000 0.000 0.248 322 K C -1.137 175.364 176.600 -0.166 0.000 0.978 322 K CA -0.340 55.901 56.287 -0.077 0.000 0.947 322 K CB 1.118 33.668 32.500 0.083 0.000 1.165 322 K HN 0.659 nan 8.250 nan 0.000 0.445 323 V N 2.684 122.442 119.914 -0.260 0.000 2.539 323 V HA 0.404 4.524 4.120 -0.000 0.000 0.292 323 V C -0.494 175.446 176.094 -0.256 0.000 1.045 323 V CA -0.551 61.499 62.300 -0.417 0.000 0.945 323 V CB 1.643 33.168 31.823 -0.496 0.000 0.993 323 V HN 0.830 nan 8.190 nan 0.000 0.464 324 S N 4.063 119.618 115.700 -0.241 0.000 2.720 324 S HA 0.428 4.898 4.470 -0.000 0.000 0.278 324 S C -0.595 173.932 174.600 -0.121 0.000 1.172 324 S CA -0.840 57.277 58.200 -0.139 0.000 1.019 324 S CB 1.047 64.196 63.200 -0.085 0.000 1.049 324 S HN 0.819 nan 8.310 nan 0.000 0.483 325 N N 1.359 120.003 118.700 -0.093 0.000 2.530 325 N HA 0.365 5.105 4.740 -0.000 0.000 0.283 325 N C 1.012 176.502 175.510 -0.034 0.000 1.238 325 N CA -0.727 52.288 53.050 -0.059 0.000 0.971 325 N CB 1.244 39.705 38.487 -0.043 0.000 1.195 325 N HN 0.588 nan 8.380 nan 0.000 0.583 326 K N 0.259 120.651 120.400 -0.014 0.000 2.076 326 K HA 0.083 4.403 4.320 -0.000 0.000 0.204 326 K C 1.289 177.886 176.600 -0.004 0.000 1.051 326 K CA 0.950 57.233 56.287 -0.006 0.000 0.949 326 K CB -0.194 32.309 32.500 0.004 0.000 0.726 326 K HN 0.530 nan 8.250 nan 0.000 0.443 327 A N 0.953 123.773 122.820 0.001 0.000 2.255 327 A HA 0.096 4.416 4.320 -0.000 0.000 0.206 327 A C 0.155 177.734 177.584 -0.008 0.000 1.193 327 A CA 0.177 52.215 52.037 0.002 0.000 0.794 327 A CB -0.195 18.813 19.000 0.014 0.000 0.794 327 A HN 0.247 nan 8.150 nan 0.000 0.481 328 L N 0.106 121.318 121.223 -0.019 0.000 2.277 328 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 328 L C -1.549 175.304 176.870 -0.028 0.000 1.028 328 L CA -1.766 53.057 54.840 -0.030 0.000 0.835 328 L CB 1.400 43.430 42.059 -0.047 0.000 1.215 328 L HN 0.002 nan 8.230 nan 0.000 0.425 329 P HA -0.109 nan 4.420 nan 0.000 0.216 329 P C -0.680 176.605 177.300 -0.025 0.000 1.154 329 P CA 1.182 64.269 63.100 -0.022 0.000 0.865 329 P CB 0.292 31.979 31.700 -0.021 0.000 0.789 330 A N -1.948 120.852 122.820 -0.033 0.000 2.513 330 A HA 0.517 4.837 4.320 -0.000 0.000 0.296 330 A C -2.799 174.755 177.584 -0.050 0.000 1.052 330 A CA -1.402 50.612 52.037 -0.037 0.000 0.714 330 A CB 0.473 19.452 19.000 -0.035 0.000 1.279 330 A HN -0.154 nan 8.150 nan 0.000 0.397 331 P HA 0.096 nan 4.420 nan 0.000 0.266 331 P C -0.581 176.669 177.300 -0.083 0.000 1.186 331 P CA 0.543 63.599 63.100 -0.073 0.000 0.767 331 P CB 0.456 32.119 31.700 -0.062 0.000 0.820 332 I N 2.359 122.866 120.570 -0.105 0.000 2.331 332 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 332 I C 0.938 176.988 176.117 -0.112 0.000 0.998 332 I CA -0.340 60.895 61.300 -0.108 0.000 1.267 332 I CB 0.802 38.728 38.000 -0.124 0.000 1.386 332 I HN 0.247 nan 8.210 nan 0.000 0.476 333 E N 6.616 126.759 120.200 -0.095 0.000 2.166 333 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 333 E C -0.952 175.606 176.600 -0.070 0.000 0.941 333 E CA -0.986 55.362 56.400 -0.086 0.000 0.784 333 E CB 1.765 31.413 29.700 -0.087 0.000 1.115 333 E HN 0.236 nan 8.360 nan 0.000 0.399 334 K N 2.141 122.509 120.400 -0.054 0.000 2.541 334 K HA 0.328 4.648 4.320 -0.000 0.000 0.250 334 K C -0.666 175.958 176.600 0.040 0.000 0.950 334 K CA -0.556 55.719 56.287 -0.020 0.000 0.805 334 K CB 1.914 34.398 32.500 -0.026 0.000 1.166 334 K HN 0.688 nan 8.250 nan 0.000 0.430 335 T N -0.364 114.229 114.554 0.065 0.000 2.918 335 T HA 0.779 5.129 4.350 -0.000 0.000 0.286 335 T C -0.200 174.594 174.700 0.157 0.000 1.026 335 T CA -0.827 61.351 62.100 0.130 0.000 1.031 335 T CB 1.454 70.378 68.868 0.093 0.000 1.046 335 T HN 0.399 nan 8.240 nan 0.000 0.479 336 I N 1.129 121.847 120.570 0.247 0.000 2.894 336 I HA 0.768 4.938 4.170 -0.000 0.000 0.302 336 I C -1.282 175.006 176.117 0.284 0.000 1.188 336 I CA -0.201 61.255 61.300 0.260 0.000 1.014 336 I CB 2.327 40.523 38.000 0.327 0.000 1.242 336 I HN 1.196 nan 8.210 nan 0.000 0.430 337 S N 4.803 120.601 115.700 0.164 0.000 2.543 337 S HA 0.448 4.918 4.470 -0.000 0.000 0.274 337 S C -1.108 173.331 174.600 -0.269 0.000 1.149 337 S CA -1.071 57.080 58.200 -0.083 0.000 0.866 337 S CB 1.164 64.338 63.200 -0.043 0.000 1.111 337 S HN 0.868 nan 8.310 nan 0.000 0.457 338 K N 1.643 121.557 120.400 -0.809 0.000 2.448 338 K HA 0.444 4.764 4.320 -0.000 0.000 0.278 338 K C 0.624 177.087 176.600 -0.228 0.000 1.009 338 K CA 0.079 56.036 56.287 -0.550 0.000 0.995 338 K CB 0.274 32.235 32.500 -0.899 0.000 0.917 338 K HN 1.039 nan 8.250 nan 0.000 0.481 339 A N 4.170 126.931 122.820 -0.099 0.000 2.600 339 A HA -0.095 4.225 4.320 -0.000 0.000 0.244 339 A C 0.089 177.662 177.584 -0.019 0.000 1.016 339 A CA 0.314 52.325 52.037 -0.043 0.000 0.778 339 A CB -0.124 18.830 19.000 -0.076 0.000 0.920 339 A HN 0.798 nan 8.150 nan 0.000 0.513 340 K N 1.937 122.365 120.400 0.046 0.000 2.230 340 K HA 0.477 4.797 4.320 -0.000 0.000 0.253 340 K C 0.679 177.393 176.600 0.191 0.000 1.008 340 K CA 1.296 57.629 56.287 0.075 0.000 0.910 340 K CB 0.218 32.757 32.500 0.066 0.000 0.994 340 K HN 2.201 nan 8.250 nan 0.000 0.495 341 G N 1.651 110.548 108.800 0.162 0.000 2.785 341 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 341 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 341 G C -1.094 173.965 174.900 0.266 0.000 1.155 341 G CA -0.689 44.539 45.100 0.213 0.000 0.760 341 G HN 0.611 nan 8.290 nan 0.000 0.624 342 Q N 1.254 121.153 119.800 0.164 0.000 2.349 342 Q HA 0.234 4.574 4.340 -0.000 0.000 0.287 342 Q C -1.726 174.456 176.000 0.303 0.000 1.044 342 Q CA -0.318 55.584 55.803 0.164 0.000 0.918 342 Q CB 0.539 29.330 28.738 0.089 0.000 1.242 342 Q HN 0.444 nan 8.270 nan 0.000 0.405 343 P HA 0.350 nan 4.420 nan 0.000 0.284 343 P C -1.189 176.304 177.300 0.323 0.000 1.292 343 P CA -0.591 62.757 63.100 0.414 0.000 0.800 343 P CB 0.928 32.787 31.700 0.265 0.000 1.188 344 R N 0.004 120.726 120.500 0.370 0.000 2.564 344 R HA 0.239 4.579 4.340 -0.000 0.000 0.284 344 R C -0.646 175.754 176.300 0.168 0.000 1.031 344 R CA -0.744 55.485 56.100 0.215 0.000 0.904 344 R CB 1.879 32.268 30.300 0.149 0.000 1.199 344 R HN 0.499 nan 8.270 nan 0.000 0.443 345 E N 5.338 125.613 120.200 0.125 0.000 2.383 345 E HA 0.039 4.389 4.350 -0.000 0.000 0.257 345 E C -1.869 174.758 176.600 0.045 0.000 1.079 345 E CA -1.377 55.080 56.400 0.094 0.000 0.934 345 E CB 0.562 30.311 29.700 0.082 0.000 0.978 345 E HN 0.172 nan 8.360 nan 0.000 0.462 346 P HA -0.039 nan 4.420 nan 0.000 0.271 346 P C -1.150 176.141 177.300 -0.016 0.000 1.226 346 P CA 0.228 63.380 63.100 0.087 0.000 0.765 346 P CB 0.694 32.429 31.700 0.058 0.000 0.835 347 Q N 1.634 121.382 119.800 -0.088 0.000 2.274 347 Q HA 0.408 4.748 4.340 -0.000 0.000 0.256 347 Q C -0.388 175.277 176.000 -0.558 0.000 0.927 347 Q CA -0.677 54.944 55.803 -0.304 0.000 0.939 347 Q CB 1.386 29.960 28.738 -0.275 0.000 1.201 347 Q HN 0.283 nan 8.270 nan 0.000 0.426 348 V N 3.725 123.286 119.914 -0.589 0.000 2.513 348 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 348 V C -1.179 174.570 176.094 -0.575 0.000 1.035 348 V CA -0.778 61.229 62.300 -0.487 0.000 0.889 348 V CB 0.755 32.437 31.823 -0.235 0.000 0.988 348 V HN 0.601 nan 8.190 nan 0.000 0.440 349 Y N 1.310 121.619 120.300 0.015 0.000 2.354 349 Y HA 0.494 5.044 4.550 -0.000 0.000 0.330 349 Y C 0.478 176.420 175.900 0.071 0.000 1.011 349 Y CA -1.311 56.809 58.100 0.035 0.000 1.099 349 Y CB 1.837 40.310 38.460 0.023 0.000 1.179 349 Y HN 0.691 nan 8.280 nan 0.000 0.442 350 T N 1.767 116.468 114.554 0.245 0.000 2.761 350 T HA 0.646 4.996 4.350 -0.000 0.000 0.296 350 T C -0.500 174.333 174.700 0.223 0.000 0.934 350 T CA -0.530 61.714 62.100 0.241 0.000 1.091 350 T CB 0.186 69.201 68.868 0.244 0.000 0.896 350 T HN 0.542 nan 8.240 nan 0.000 0.515 351 L N 6.292 127.641 121.223 0.210 0.000 2.301 351 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 351 L C -1.951 174.981 176.870 0.103 0.000 1.022 351 L CA -2.466 52.469 54.840 0.158 0.000 0.854 351 L CB 1.556 43.714 42.059 0.164 0.000 1.226 351 L HN 0.517 nan 8.230 nan 0.000 0.429 352 P HA 0.082 nan 4.420 nan 0.000 0.268 352 P C -2.395 174.852 177.300 -0.089 0.000 1.208 352 P CA -0.797 62.323 63.100 0.033 0.000 0.777 352 P CB -0.289 31.551 31.700 0.234 0.000 0.875 353 P HA -0.023 nan 4.420 nan 0.000 0.273 353 P C -0.141 177.092 177.300 -0.112 0.000 1.252 353 P CA 0.074 63.007 63.100 -0.278 0.000 0.809 353 P CB 0.342 31.726 31.700 -0.527 0.000 1.017 354 S N -1.316 114.333 115.700 -0.086 0.000 2.472 354 S HA 0.221 4.691 4.470 -0.000 0.000 0.303 354 S C 1.261 175.855 174.600 -0.009 0.000 1.099 354 S CA -0.803 57.382 58.200 -0.025 0.000 1.077 354 S CB 0.765 63.951 63.200 -0.024 0.000 1.031 354 S HN 0.502 nan 8.310 nan 0.000 0.487 355 R N 2.539 123.054 120.500 0.026 0.000 2.119 355 R HA -0.145 4.195 4.340 -0.000 0.000 0.246 355 R C 1.204 177.514 176.300 0.018 0.000 1.146 355 R CA 2.186 58.309 56.100 0.038 0.000 0.962 355 R CB -0.323 30.003 30.300 0.044 0.000 0.863 355 R HN 0.715 nan 8.270 nan 0.000 0.442 356 E N 0.312 120.516 120.200 0.006 0.000 2.187 356 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 356 E C 1.518 178.112 176.600 -0.010 0.000 1.004 356 E CA 1.433 57.832 56.400 -0.002 0.000 0.813 356 E CB -0.204 29.491 29.700 -0.007 0.000 0.736 356 E HN 0.620 nan 8.360 nan 0.000 0.468 357 E N -0.182 120.006 120.200 -0.021 0.000 2.474 357 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 357 E C 1.001 177.585 176.600 -0.027 0.000 1.039 357 E CA -0.199 56.180 56.400 -0.035 0.000 0.881 357 E CB 0.110 29.772 29.700 -0.064 0.000 0.970 357 E HN -0.019 nan 8.360 nan 0.000 0.486 358 M N 0.966 120.564 119.600 -0.003 0.000 2.766 358 M HA 0.018 4.498 4.480 -0.000 0.000 0.208 358 M C 0.560 176.877 176.300 0.028 0.000 1.152 358 M CA 0.707 56.023 55.300 0.026 0.000 1.013 358 M CB -0.362 32.278 32.600 0.066 0.000 1.813 358 M HN -0.064 nan 8.290 nan 0.000 0.478 359 T N -2.208 112.352 114.554 0.010 0.000 3.087 359 T HA 0.126 4.476 4.350 -0.000 0.000 0.237 359 T C 0.806 175.510 174.700 0.007 0.000 0.990 359 T CA -0.131 61.976 62.100 0.011 0.000 1.160 359 T CB 0.244 69.114 68.868 0.004 0.000 0.923 359 T HN 0.279 nan 8.240 nan 0.000 0.442 360 K N 1.603 122.000 120.400 -0.005 0.000 2.285 360 K HA 0.069 4.389 4.320 -0.000 0.000 0.255 360 K C 0.846 177.444 176.600 -0.002 0.000 1.000 360 K CA 0.296 56.577 56.287 -0.010 0.000 0.887 360 K CB 0.205 32.690 32.500 -0.025 0.000 0.997 360 K HN 0.215 nan 8.250 nan 0.000 0.510 361 N N 0.333 119.031 118.700 -0.002 0.000 2.416 361 N HA -0.097 4.643 4.740 -0.000 0.000 0.177 361 N C -0.169 175.343 175.510 0.004 0.000 1.036 361 N CA 0.368 53.423 53.050 0.008 0.000 0.901 361 N CB 0.275 38.767 38.487 0.008 0.000 0.976 361 N HN 0.376 nan 8.380 nan 0.000 0.444 362 Q N 0.178 119.966 119.800 -0.020 0.000 2.240 362 Q HA 0.582 4.922 4.340 -0.000 0.000 0.260 362 Q C -1.005 174.946 176.000 -0.082 0.000 1.018 362 Q CA -0.637 55.141 55.803 -0.042 0.000 0.898 362 Q CB 2.779 31.485 28.738 -0.053 0.000 1.301 362 Q HN -0.103 nan 8.270 nan 0.000 0.469 363 V N -0.275 119.556 119.914 -0.140 0.000 2.686 363 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 363 V C -1.240 174.674 176.094 -0.301 0.000 1.065 363 V CA -0.485 61.672 62.300 -0.237 0.000 0.894 363 V CB 2.299 33.906 31.823 -0.360 0.000 1.004 363 V HN 0.755 nan 8.190 nan 0.000 0.424 364 S N 7.862 123.397 115.700 -0.275 0.000 2.498 364 S HA 0.455 4.925 4.470 -0.000 0.000 0.314 364 S C -0.108 174.298 174.600 -0.325 0.000 1.141 364 S CA -0.174 57.870 58.200 -0.261 0.000 1.087 364 S CB -0.413 62.682 63.200 -0.175 0.000 1.178 364 S HN 0.596 nan 8.310 nan 0.000 0.533 365 L N 3.238 124.219 121.223 -0.402 0.000 2.399 365 L HA 0.483 4.823 4.340 -0.000 0.000 0.266 365 L C 0.496 177.208 176.870 -0.263 0.000 1.114 365 L CA -0.157 54.438 54.840 -0.409 0.000 0.804 365 L CB 1.126 42.840 42.059 -0.576 0.000 1.146 365 L HN 0.460 nan 8.230 nan 0.000 0.451 366 T N -0.150 114.359 114.554 -0.075 0.000 2.900 366 T HA 0.401 4.751 4.350 -0.000 0.000 0.303 366 T C -1.287 173.601 174.700 0.314 0.000 1.142 366 T CA -0.584 61.588 62.100 0.120 0.000 1.007 366 T CB 1.826 70.796 68.868 0.169 0.000 1.156 366 T HN 0.716 nan 8.240 nan 0.000 0.490 367 c N 4.188 123.038 118.600 0.417 0.000 3.027 367 c HA 0.675 5.245 4.570 -0.000 0.000 0.350 367 c C -1.043 173.153 174.090 0.177 0.000 1.042 367 c CA -1.047 55.493 56.329 0.351 0.000 1.350 367 c CB -1.768 41.015 42.510 0.455 0.000 1.809 367 c HN 0.933 nan 8.230 nan 0.000 0.513 368 L N 4.785 126.018 121.223 0.017 0.000 2.379 368 L HA 0.967 5.307 4.340 -0.000 0.000 0.269 368 L C -0.404 176.401 176.870 -0.110 0.000 1.084 368 L CA -0.269 54.431 54.840 -0.235 0.000 0.802 368 L CB 0.967 42.620 42.059 -0.677 0.000 1.175 368 L HN 0.398 nan 8.230 nan 0.000 0.448 369 V N 2.163 122.066 119.914 -0.018 0.000 2.638 369 V HA 0.740 4.860 4.120 -0.000 0.000 0.306 369 V C -0.187 175.980 176.094 0.122 0.000 1.052 369 V CA -0.634 61.719 62.300 0.088 0.000 0.885 369 V CB 1.306 33.283 31.823 0.257 0.000 0.999 369 V HN 1.065 nan 8.190 nan 0.000 0.424 370 K N 1.694 122.056 120.400 -0.063 0.000 2.495 370 K HA 0.807 5.127 4.320 -0.000 0.000 0.268 370 K C 0.465 176.901 176.600 -0.274 0.000 1.008 370 K CA -0.361 55.785 56.287 -0.234 0.000 0.882 370 K CB 2.065 34.491 32.500 -0.124 0.000 1.443 370 K HN 1.310 nan 8.250 nan 0.000 0.447 371 G N 0.843 109.442 108.800 -0.336 0.000 2.221 371 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.265 371 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.265 371 G C -0.511 174.316 174.900 -0.122 0.000 1.041 371 G CA 0.785 45.764 45.100 -0.201 0.000 0.807 371 G HN 0.605 nan 8.290 nan 0.000 0.502 372 F N -1.640 118.302 119.950 -0.012 0.000 2.507 372 F HA 0.882 5.408 4.527 -0.000 0.000 0.327 372 F C -0.465 175.427 175.800 0.154 0.000 1.068 372 F CA -3.717 54.203 58.000 -0.135 0.000 0.965 372 F CB 1.318 40.049 39.000 -0.449 0.000 1.192 372 F HN 0.191 nan 8.300 nan 0.000 0.476 373 Y N 3.327 123.843 120.300 0.359 0.000 2.390 373 Y HA 0.553 5.103 4.550 0.000 0.000 0.324 373 Y C -3.127 173.153 175.900 0.634 0.000 1.151 373 Y CA -2.253 56.176 58.100 0.547 0.000 1.053 373 Y CB 2.504 41.135 38.460 0.285 0.000 1.277 373 Y HN 0.539 nan 8.280 nan 0.000 0.432 374 P HA 0.207 nan 4.420 nan 0.000 0.310 374 P C 0.119 177.585 177.300 0.276 0.000 1.309 374 P CA -0.234 62.803 63.100 -0.104 0.000 0.769 374 P CB 1.191 32.554 31.700 -0.562 0.000 1.327 375 S N -2.201 113.474 115.700 -0.043 0.000 2.559 375 S HA -0.113 4.357 4.470 -0.000 0.000 0.250 375 S C 0.309 174.838 174.600 -0.118 0.000 0.977 375 S CA 0.643 58.729 58.200 -0.190 0.000 0.958 375 S CB -1.419 61.420 63.200 -0.602 0.000 0.751 375 S HN 0.334 nan 8.310 nan 0.000 0.534 376 D N 1.973 122.327 120.400 -0.077 0.000 2.398 376 D HA 0.476 5.116 4.640 -0.000 0.000 0.250 376 D C -0.198 176.034 176.300 -0.113 0.000 1.287 376 D CA 0.377 54.314 54.000 -0.104 0.000 0.992 376 D CB -0.096 40.630 40.800 -0.123 0.000 1.071 376 D HN 0.413 nan 8.370 nan 0.000 0.514 377 I N 0.610 121.090 120.570 -0.150 0.000 2.841 377 I HA 0.582 4.752 4.170 -0.000 0.000 0.298 377 I C -0.874 175.158 176.117 -0.142 0.000 1.304 377 I CA -1.051 60.130 61.300 -0.197 0.000 1.019 377 I CB 2.169 39.910 38.000 -0.431 0.000 1.282 377 I HN 0.190 nan 8.210 nan 0.000 0.432 378 A N 4.523 127.267 122.820 -0.127 0.000 2.414 378 A HA 0.914 5.234 4.320 -0.000 0.000 0.306 378 A C -1.533 175.994 177.584 -0.095 0.000 1.054 378 A CA -0.538 51.457 52.037 -0.070 0.000 0.724 378 A CB 1.990 20.965 19.000 -0.042 0.000 1.267 378 A HN 0.372 nan 8.150 nan 0.000 0.418 379 V N 2.516 122.410 119.914 -0.033 0.000 2.567 379 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 379 V C -0.475 175.600 176.094 -0.032 0.000 1.047 379 V CA -0.419 61.818 62.300 -0.106 0.000 0.880 379 V CB 1.298 33.059 31.823 -0.103 0.000 1.009 379 V HN 1.067 nan 8.190 nan 0.000 0.429 380 E N 2.672 122.755 120.200 -0.194 0.000 2.469 380 E HA 0.660 5.010 4.350 -0.000 0.000 0.246 380 E C -1.557 174.719 176.600 -0.539 0.000 0.969 380 E CA -0.586 55.700 56.400 -0.191 0.000 0.881 380 E CB 1.644 31.332 29.700 -0.019 0.000 1.320 380 E HN 0.572 nan 8.360 nan 0.000 0.421 381 W N 0.702 121.752 121.300 -0.416 0.000 2.591 381 W HA 0.338 4.998 4.660 0.000 0.000 0.311 381 W C -0.998 175.472 176.519 -0.083 0.000 1.003 381 W CA -0.504 56.676 57.345 -0.275 0.000 1.332 381 W CB 1.297 30.503 29.460 -0.424 0.000 1.272 381 W HN 0.241 nan 8.180 nan 0.000 0.412 382 E N 0.967 121.253 120.200 0.143 0.000 2.166 382 E HA 0.160 4.510 4.350 -0.000 0.000 0.279 382 E C 0.994 177.745 176.600 0.252 0.000 1.095 382 E CA 0.107 56.599 56.400 0.153 0.000 0.888 382 E CB 0.871 30.628 29.700 0.096 0.000 1.041 382 E HN 0.339 nan 8.360 nan 0.000 0.414 383 S N 2.488 118.344 115.700 0.261 0.000 2.502 383 S HA 0.064 4.534 4.470 -0.000 0.000 0.228 383 S C 0.876 175.550 174.600 0.122 0.000 1.061 383 S CA -0.153 58.247 58.200 0.334 0.000 0.935 383 S CB 0.256 63.715 63.200 0.433 0.000 0.809 383 S HN 0.512 nan 8.310 nan 0.000 0.510 384 N N 0.030 118.789 118.700 0.099 0.000 2.605 384 N HA 0.278 5.018 4.740 -0.000 0.000 0.265 384 N C 0.128 175.666 175.510 0.048 0.000 1.625 384 N CA 0.397 53.474 53.050 0.044 0.000 0.862 384 N CB 0.322 38.832 38.487 0.038 0.000 1.415 384 N HN 0.517 nan 8.380 nan 0.000 0.513 385 G N 1.790 110.622 108.800 0.053 0.000 2.273 385 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.280 385 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.280 385 G C -0.345 174.587 174.900 0.054 0.000 1.047 385 G CA 0.564 45.690 45.100 0.044 0.000 0.869 385 G HN 0.527 nan 8.290 nan 0.000 0.502 386 Q N -0.924 118.922 119.800 0.077 0.000 2.495 386 Q HA 0.557 4.897 4.340 -0.000 0.000 0.287 386 Q C -2.707 173.355 176.000 0.103 0.000 1.078 386 Q CA -1.998 53.855 55.803 0.083 0.000 0.793 386 Q CB 3.060 31.850 28.738 0.087 0.000 1.459 386 Q HN 0.136 nan 8.270 nan 0.000 0.422 387 P HA 0.149 nan 4.420 nan 0.000 0.203 387 P C -0.727 176.665 177.300 0.153 0.000 1.874 387 P CA -0.346 62.829 63.100 0.125 0.000 1.058 387 P CB 0.384 32.152 31.700 0.113 0.000 1.848 388 E N 1.311 121.604 120.200 0.156 0.000 2.739 388 E HA -0.154 4.196 4.350 -0.000 0.000 0.278 388 E C 0.914 177.644 176.600 0.217 0.000 0.978 388 E CA 0.629 57.125 56.400 0.159 0.000 0.978 388 E CB 0.698 30.475 29.700 0.128 0.000 0.982 388 E HN 0.443 nan 8.360 nan 0.000 0.469 389 N N 1.904 120.698 118.700 0.156 0.000 2.173 389 N HA -0.137 4.603 4.740 -0.000 0.000 0.195 389 N C -0.248 175.346 175.510 0.139 0.000 1.049 389 N CA 0.212 53.342 53.050 0.133 0.000 0.977 389 N CB 0.002 38.532 38.487 0.071 0.000 1.163 389 N HN 0.405 nan 8.380 nan 0.000 0.505 390 N N 0.506 119.242 118.700 0.060 0.000 2.360 390 N HA -0.077 4.663 4.740 -0.000 0.000 0.292 390 N C -1.334 174.201 175.510 0.041 0.000 1.330 390 N CA 0.425 53.482 53.050 0.013 0.000 1.009 390 N CB -0.761 37.716 38.487 -0.017 0.000 1.419 390 N HN 0.430 nan 8.380 nan 0.000 0.487 391 Y N -1.080 119.168 120.300 -0.087 0.000 2.358 391 Y HA 0.531 5.080 4.550 -0.000 0.000 0.324 391 Y C -1.474 174.396 175.900 -0.051 0.000 1.123 391 Y CA -1.284 56.730 58.100 -0.143 0.000 1.067 391 Y CB 1.354 39.687 38.460 -0.212 0.000 1.230 391 Y HN -0.038 nan 8.280 nan 0.000 0.429 392 K N 3.474 123.825 120.400 -0.081 0.000 2.156 392 K HA 0.715 5.035 4.320 -0.000 0.000 0.250 392 K C -0.967 175.674 176.600 0.069 0.000 0.955 392 K CA -0.784 55.431 56.287 -0.118 0.000 0.855 392 K CB 2.192 34.647 32.500 -0.075 0.000 1.101 392 K HN 0.895 nan 8.250 nan 0.000 0.434 393 T N 0.574 115.164 114.554 0.060 0.000 2.900 393 T HA 0.357 4.707 4.350 -0.000 0.000 0.295 393 T C -0.314 174.452 174.700 0.110 0.000 1.044 393 T CA -0.727 61.481 62.100 0.180 0.000 0.995 393 T CB 1.713 70.737 68.868 0.259 0.000 1.072 393 T HN 0.679 nan 8.240 nan 0.000 0.473 394 T N 0.762 115.405 114.554 0.148 0.000 2.927 394 T HA 0.681 5.031 4.350 -0.000 0.000 0.281 394 T C -2.697 172.047 174.700 0.074 0.000 0.998 394 T CA -1.915 60.246 62.100 0.101 0.000 1.019 394 T CB 1.056 70.007 68.868 0.138 0.000 1.061 394 T HN 0.320 nan 8.240 nan 0.000 0.518 395 P HA 0.352 nan 4.420 nan 0.000 0.282 395 P C -2.624 174.665 177.300 -0.020 0.000 1.249 395 P CA -1.839 61.261 63.100 0.001 0.000 0.806 395 P CB 0.047 31.735 31.700 -0.021 0.000 0.984 396 P HA -0.024 nan 4.420 nan 0.000 0.266 396 P C -0.559 176.679 177.300 -0.104 0.000 1.193 396 P CA 0.377 63.482 63.100 0.008 0.000 0.770 396 P CB 0.370 32.131 31.700 0.102 0.000 0.836 397 V N 3.068 122.836 119.914 -0.243 0.000 2.656 397 V HA 0.195 4.315 4.120 -0.000 0.000 0.307 397 V C 0.332 176.455 176.094 0.048 0.000 1.051 397 V CA -1.142 61.029 62.300 -0.215 0.000 0.893 397 V CB 1.701 33.185 31.823 -0.566 0.000 0.999 397 V HN 0.412 nan 8.190 nan 0.000 0.426 398 L N 3.400 124.782 121.223 0.266 0.000 2.455 398 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 398 L C 0.107 177.030 176.870 0.088 0.000 1.174 398 L CA 0.915 55.868 54.840 0.189 0.000 0.869 398 L CB 0.371 42.537 42.059 0.177 0.000 1.130 398 L HN 0.829 nan 8.230 nan 0.000 0.474 399 D N 0.845 121.245 120.400 0.001 0.000 2.496 399 D HA 0.268 4.908 4.640 -0.000 0.000 0.283 399 D C 1.049 177.335 176.300 -0.024 0.000 1.214 399 D CA 0.665 54.705 54.000 0.068 0.000 1.089 399 D CB 1.211 42.029 40.800 0.029 0.000 1.141 399 D HN 0.657 nan 8.370 nan 0.000 0.580 400 S N -1.061 114.621 115.700 -0.031 0.000 2.439 400 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 400 S C 1.130 175.680 174.600 -0.083 0.000 1.029 400 S CA 0.666 58.838 58.200 -0.046 0.000 0.946 400 S CB -0.204 62.976 63.200 -0.032 0.000 0.797 400 S HN 0.394 nan 8.310 nan 0.000 0.504 401 D N 2.063 122.399 120.400 -0.107 0.000 2.119 401 D HA 0.228 4.868 4.640 -0.000 0.000 0.199 401 D C 1.694 177.885 176.300 -0.183 0.000 0.987 401 D CA 2.289 56.209 54.000 -0.133 0.000 0.858 401 D CB -0.353 40.361 40.800 -0.145 0.000 1.008 401 D HN 0.584 nan 8.370 nan 0.000 0.450 402 G N -1.379 107.257 108.800 -0.274 0.000 4.378 402 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.214 402 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.214 402 G C 0.364 174.898 174.900 -0.611 0.000 0.740 402 G CA 0.461 45.331 45.100 -0.383 0.000 0.826 402 G HN 0.478 nan 8.290 nan 0.000 0.549 403 S N -0.168 115.235 115.700 -0.496 0.000 2.598 403 S HA 0.844 5.314 4.470 -0.000 0.000 0.267 403 S C -0.176 173.947 174.600 -0.794 0.000 1.189 403 S CA -0.207 57.685 58.200 -0.513 0.000 1.010 403 S CB 0.962 64.007 63.200 -0.259 0.000 1.084 403 S HN 0.252 nan 8.310 nan 0.000 0.541 404 F N -0.523 119.282 119.950 -0.242 0.000 2.650 404 F HA 0.780 5.307 4.527 0.000 0.000 0.320 404 F C -0.312 175.029 175.800 -0.765 0.000 1.091 404 F CA -1.093 56.716 58.000 -0.319 0.000 0.962 404 F CB 1.720 40.688 39.000 -0.053 0.000 1.363 404 F HN 0.774 nan 8.300 nan 0.000 0.482 405 F N 0.649 120.429 119.950 -0.284 0.000 2.715 405 F HA 0.932 5.459 4.527 -0.000 0.000 0.318 405 F C -2.050 173.804 175.800 0.090 0.000 1.141 405 F CA -1.761 56.068 58.000 -0.284 0.000 0.950 405 F CB 1.880 40.764 39.000 -0.194 0.000 1.374 405 F HN 0.505 nan 8.300 nan 0.000 0.477 406 L N -0.681 120.712 121.223 0.283 0.000 2.789 406 L HA 0.572 4.912 4.340 -0.000 0.000 0.254 406 L C -2.063 174.940 176.870 0.221 0.000 0.952 406 L CA -0.877 54.093 54.840 0.217 0.000 0.942 406 L CB 0.501 42.689 42.059 0.214 0.000 1.502 406 L HN 0.822 nan 8.230 nan 0.000 0.425 407 Y N 0.824 121.283 120.300 0.267 0.000 2.707 407 Y HA 0.784 5.334 4.550 0.000 0.000 0.409 407 Y C 1.301 177.351 175.900 0.250 0.000 1.343 407 Y CA 0.251 58.503 58.100 0.253 0.000 1.663 407 Y CB 0.745 39.333 38.460 0.212 0.000 1.678 407 Y HN 0.811 nan 8.280 nan 0.000 0.687 408 S N -0.549 115.424 115.700 0.456 0.000 3.895 408 S HA 0.056 4.526 4.470 -0.000 0.000 0.096 408 S C -1.563 173.207 174.600 0.284 0.000 0.858 408 S CA -0.788 57.672 58.200 0.433 0.000 0.827 408 S CB -1.092 62.477 63.200 0.615 0.000 1.078 408 S HN 0.549 nan 8.310 nan 0.000 0.717 409 K N 1.701 122.191 120.400 0.151 0.000 2.405 409 K HA 0.154 4.474 4.320 -0.000 0.000 0.273 409 K C -0.118 176.374 176.600 -0.179 0.000 1.116 409 K CA -0.070 56.195 56.287 -0.036 0.000 1.155 409 K CB 0.061 32.535 32.500 -0.043 0.000 0.858 409 K HN 0.226 nan 8.250 nan 0.000 0.477 410 L N 3.559 124.495 121.223 -0.479 0.000 2.296 410 L HA 0.353 4.693 4.340 -0.000 0.000 0.286 410 L C -0.700 175.872 176.870 -0.497 0.000 1.023 410 L CA 0.222 54.665 54.840 -0.662 0.000 0.812 410 L CB 1.710 42.867 42.059 -1.504 0.000 1.223 410 L HN 0.800 nan 8.230 nan 0.000 0.421 411 T N 4.025 118.385 114.554 -0.324 0.000 2.897 411 T HA 0.843 5.193 4.350 -0.000 0.000 0.278 411 T C -0.726 173.821 174.700 -0.254 0.000 0.981 411 T CA -0.113 61.833 62.100 -0.256 0.000 0.973 411 T CB 1.530 70.308 68.868 -0.150 0.000 1.092 411 T HN 0.859 nan 8.240 nan 0.000 0.543 412 V N -1.540 118.269 119.914 -0.176 0.000 3.022 412 V HA 0.326 4.446 4.120 -0.000 0.000 0.272 412 V C -1.497 174.587 176.094 -0.017 0.000 1.584 412 V CA -1.660 60.590 62.300 -0.083 0.000 0.974 412 V CB 1.006 32.775 31.823 -0.089 0.000 1.219 412 V HN 0.765 nan 8.190 nan 0.000 0.450 413 D N 1.991 122.410 120.400 0.032 0.000 2.429 413 D HA 0.119 4.759 4.640 -0.000 0.000 0.233 413 D C 1.053 177.405 176.300 0.086 0.000 1.202 413 D CA 0.720 54.747 54.000 0.046 0.000 0.879 413 D CB 0.898 41.733 40.800 0.059 0.000 1.212 413 D HN 0.903 nan 8.370 nan 0.000 0.465 414 K N 0.686 121.135 120.400 0.081 0.000 1.978 414 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 414 K C 1.816 178.528 176.600 0.187 0.000 1.049 414 K CA 1.671 58.039 56.287 0.134 0.000 0.939 414 K CB -0.176 32.384 32.500 0.100 0.000 0.721 414 K HN 0.349 nan 8.250 nan 0.000 0.441 415 S N 0.938 116.713 115.700 0.125 0.000 2.427 415 S HA -0.318 4.152 4.470 -0.000 0.000 0.261 415 S C 1.779 176.461 174.600 0.137 0.000 1.091 415 S CA 2.052 60.317 58.200 0.108 0.000 1.251 415 S CB -0.720 62.526 63.200 0.076 0.000 1.160 415 S HN 0.374 nan 8.310 nan 0.000 0.436 416 R N 0.070 120.666 120.500 0.161 0.000 2.292 416 R HA -0.237 4.103 4.340 -0.000 0.000 0.223 416 R C 2.168 178.630 176.300 0.270 0.000 1.088 416 R CA 2.167 58.392 56.100 0.208 0.000 0.849 416 R CB -0.990 29.473 30.300 0.270 0.000 0.852 416 R HN 0.697 nan 8.270 nan 0.000 0.424 417 W N 2.309 123.728 121.300 0.198 0.000 2.317 417 W HA -0.306 4.354 4.660 -0.000 0.000 0.318 417 W C 1.942 178.529 176.519 0.113 0.000 1.227 417 W CA 1.914 59.388 57.345 0.215 0.000 1.269 417 W CB -0.797 28.774 29.460 0.185 0.000 1.155 417 W HN 0.367 nan 8.180 nan 0.000 0.484 418 Q N 0.250 120.224 119.800 0.290 0.000 1.968 418 Q HA -0.300 4.040 4.340 -0.000 0.000 0.216 418 Q C 1.619 177.568 176.000 -0.085 0.000 1.037 418 Q CA 2.552 58.419 55.803 0.107 0.000 0.889 418 Q CB -0.775 28.060 28.738 0.161 0.000 0.998 418 Q HN 0.169 nan 8.270 nan 0.000 0.417 419 Q N 0.304 120.089 119.800 -0.025 0.000 2.336 419 Q HA 0.137 4.477 4.340 -0.000 0.000 0.231 419 Q C -0.233 175.704 176.000 -0.106 0.000 0.900 419 Q CA 0.838 56.608 55.803 -0.055 0.000 0.966 419 Q CB -0.658 28.070 28.738 -0.015 0.000 1.219 419 Q HN 0.570 nan 8.270 nan 0.000 0.412 420 G N 1.866 110.540 108.800 -0.210 0.000 2.515 420 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.208 420 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.208 420 G C -0.521 174.263 174.900 -0.193 0.000 0.737 420 G CA 0.064 45.012 45.100 -0.254 0.000 0.987 420 G HN 0.518 nan 8.290 nan 0.000 0.307 421 N N -0.855 117.715 118.700 -0.216 0.000 2.571 421 N HA 0.730 5.470 4.740 -0.000 0.000 0.273 421 N C -0.469 174.807 175.510 -0.389 0.000 1.340 421 N CA -1.022 51.876 53.050 -0.253 0.000 0.789 421 N CB 2.433 40.806 38.487 -0.190 0.000 1.514 421 N HN 0.312 nan 8.380 nan 0.000 0.499 422 V N 0.944 120.480 119.914 -0.630 0.000 3.074 422 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 422 V C -1.187 174.317 176.094 -0.983 0.000 1.117 422 V CA -0.481 61.493 62.300 -0.542 0.000 1.014 422 V CB 1.496 33.202 31.823 -0.195 0.000 1.057 422 V HN 0.586 nan 8.190 nan 0.000 0.438 423 F N -0.939 119.126 119.950 0.192 0.000 2.985 423 F HA 0.791 5.318 4.527 -0.000 0.000 0.322 423 F C -0.132 175.811 175.800 0.239 0.000 1.187 423 F CA -0.767 57.373 58.000 0.233 0.000 0.910 423 F CB 1.749 40.933 39.000 0.306 0.000 1.411 423 F HN 0.374 nan 8.300 nan 0.000 0.492 424 S N -0.500 115.499 115.700 0.499 0.000 2.558 424 S HA 0.524 4.994 4.470 -0.000 0.000 0.277 424 S C -1.463 173.003 174.600 -0.224 0.000 1.143 424 S CA -1.076 57.230 58.200 0.177 0.000 0.865 424 S CB 1.283 64.526 63.200 0.073 0.000 1.102 424 S HN 0.937 nan 8.310 nan 0.000 0.454 425 c N 0.927 119.014 118.600 -0.854 0.000 2.365 425 c HA 0.909 5.479 4.570 -0.000 0.000 0.351 425 c C 0.773 174.376 174.090 -0.811 0.000 1.240 425 c CA -0.791 54.519 56.329 -1.699 0.000 2.062 425 c CB 0.602 41.827 42.510 -2.141 0.000 2.387 425 c HN 0.783 nan 8.230 nan 0.000 0.537 426 S N 1.476 116.744 115.700 -0.720 0.000 2.480 426 S HA 0.682 5.152 4.470 -0.000 0.000 0.286 426 S C -0.654 173.642 174.600 -0.506 0.000 1.180 426 S CA -0.345 57.544 58.200 -0.519 0.000 1.075 426 S CB 0.498 63.494 63.200 -0.341 0.000 0.996 426 S HN 0.826 nan 8.310 nan 0.000 0.487 427 V N 6.688 126.275 119.914 -0.545 0.000 2.588 427 V HA 0.528 4.648 4.120 -0.000 0.000 0.304 427 V C -0.493 175.369 176.094 -0.386 0.000 1.042 427 V CA -0.539 61.521 62.300 -0.400 0.000 0.877 427 V CB 1.756 33.389 31.823 -0.317 0.000 0.996 427 V HN 0.930 nan 8.190 nan 0.000 0.425 428 M N 4.995 124.442 119.600 -0.255 0.000 2.142 428 M HA 0.547 5.027 4.480 -0.000 0.000 0.299 428 M C -1.062 175.186 176.300 -0.086 0.000 0.960 428 M CA -0.365 54.846 55.300 -0.149 0.000 0.920 428 M CB 1.778 34.317 32.600 -0.101 0.000 1.541 428 M HN 0.835 nan 8.290 nan 0.000 0.429 429 H N 0.788 119.758 119.070 -0.166 0.000 2.949 429 H HA 0.267 4.823 4.556 -0.000 0.000 0.356 429 H C -0.202 174.997 175.328 -0.214 0.000 1.212 429 H CA -0.568 55.366 56.048 -0.190 0.000 1.136 429 H CB 1.678 31.337 29.762 -0.170 0.000 1.869 429 H HN 0.717 nan 8.280 nan 0.000 0.556 430 E N 1.252 121.015 120.200 -0.728 0.000 2.382 430 E HA 0.217 4.567 4.350 -0.000 0.000 0.190 430 E C -0.065 176.391 176.600 -0.241 0.000 1.125 430 E CA 0.366 56.342 56.400 -0.707 0.000 0.929 430 E CB 0.248 29.601 29.700 -0.580 0.000 1.053 430 E HN 0.490 nan 8.360 nan 0.000 0.475 431 A N 1.514 124.375 122.820 0.068 0.000 2.579 431 A HA 0.274 4.594 4.320 -0.000 0.000 0.220 431 A C 0.530 178.266 177.584 0.254 0.000 2.352 431 A CA -0.322 51.850 52.037 0.224 0.000 1.183 431 A CB -0.559 18.630 19.000 0.314 0.000 1.311 431 A HN 0.306 nan 8.150 nan 0.000 0.534 432 L N 1.281 122.633 121.223 0.214 0.000 4.468 432 L HA -0.292 4.048 4.340 -0.000 0.000 0.557 432 L C 1.631 178.659 176.870 0.263 0.000 1.122 432 L CA 0.549 55.511 54.840 0.204 0.000 0.519 432 L CB -0.643 41.516 42.059 0.167 0.000 0.572 432 L HN 0.820 nan 8.230 nan 0.000 1.096 433 H N 4.139 123.271 119.070 0.103 0.000 2.322 433 H HA -0.277 4.279 4.556 0.000 0.000 0.266 433 H C 0.897 176.246 175.328 0.035 0.000 1.106 433 H CA 2.870 58.957 56.048 0.065 0.000 1.253 433 H CB -0.043 29.750 29.762 0.051 0.000 1.538 433 H HN 0.748 nan 8.280 nan 0.000 0.656 434 N N -0.066 118.780 118.700 0.243 0.000 2.839 434 N HA 0.079 4.819 4.740 -0.000 0.000 0.314 434 N C -0.752 174.818 175.510 0.101 0.000 1.449 434 N CA 0.144 53.209 53.050 0.024 0.000 1.050 434 N CB 0.044 38.459 38.487 -0.120 0.000 1.364 434 N HN 0.512 nan 8.380 nan 0.000 0.512 435 H N -0.876 118.266 119.070 0.121 0.000 2.845 435 H HA -0.280 4.276 4.556 -0.000 0.000 0.296 435 H C -0.981 174.418 175.328 0.117 0.000 1.116 435 H CA 0.643 56.742 56.048 0.085 0.000 1.162 435 H CB -1.144 28.639 29.762 0.035 0.000 1.338 435 H HN 0.490 nan 8.280 nan 0.000 0.370 436 Y N -0.185 120.174 120.300 0.099 0.000 2.513 436 Y HA 0.502 5.052 4.550 -0.000 0.000 0.340 436 Y C -0.657 175.250 175.900 0.011 0.000 1.055 436 Y CA -0.232 57.883 58.100 0.025 0.000 1.020 436 Y CB 2.481 40.931 38.460 -0.017 0.000 1.301 436 Y HN 0.113 nan 8.280 nan 0.000 0.453 437 T N 5.010 119.456 114.554 -0.179 0.000 2.957 437 T HA 0.379 4.729 4.350 -0.000 0.000 0.336 437 T C -2.277 172.274 174.700 -0.249 0.000 1.462 437 T CA -0.586 61.497 62.100 -0.028 0.000 1.073 437 T CB 1.526 70.377 68.868 -0.027 0.000 1.319 437 T HN 0.843 nan 8.240 nan 0.000 0.485 438 Q N 2.652 122.434 119.800 -0.031 0.000 2.359 438 Q HA 0.628 4.968 4.340 -0.000 0.000 0.274 438 Q C -1.626 174.356 176.000 -0.030 0.000 1.074 438 Q CA -0.947 54.813 55.803 -0.071 0.000 0.810 438 Q CB 1.464 30.247 28.738 0.076 0.000 1.342 438 Q HN 0.452 nan 8.270 nan 0.000 0.427 439 K N 1.945 122.306 120.400 -0.065 0.000 2.397 439 K HA 0.387 4.707 4.320 -0.000 0.000 0.253 439 K C -0.882 175.744 176.600 0.043 0.000 0.932 439 K CA -0.522 55.766 56.287 0.000 0.000 0.795 439 K CB 2.067 34.565 32.500 -0.003 0.000 1.159 439 K HN 0.835 nan 8.250 nan 0.000 0.424 440 S N 2.442 118.197 115.700 0.092 0.000 2.646 440 S HA 0.720 5.190 4.470 -0.000 0.000 0.276 440 S C -0.057 174.668 174.600 0.209 0.000 1.222 440 S CA -0.893 57.394 58.200 0.145 0.000 1.014 440 S CB 1.281 64.546 63.200 0.108 0.000 0.991 440 S HN 0.600 nan 8.310 nan 0.000 0.533 441 L N 1.256 122.658 121.223 0.298 0.000 2.614 441 L HA 0.620 4.960 4.340 -0.000 0.000 0.264 441 L C -0.766 176.388 176.870 0.473 0.000 0.940 441 L CA 0.085 55.147 54.840 0.369 0.000 0.903 441 L CB 1.670 43.980 42.059 0.419 0.000 1.306 441 L HN 0.961 nan 8.230 nan 0.000 0.410 442 S N 3.044 118.960 115.700 0.359 0.000 2.840 442 S HA 0.738 5.208 4.470 -0.000 0.000 0.307 442 S C -0.679 173.935 174.600 0.023 0.000 1.180 442 S CA -0.571 57.764 58.200 0.225 0.000 0.846 442 S CB 1.127 64.330 63.200 0.006 0.000 1.233 442 S HN 0.431 nan 8.310 nan 0.000 0.548 443 L N 1.714 122.665 121.223 -0.453 0.000 2.671 443 L HA 0.660 5.000 4.340 -0.000 0.000 0.188 443 L C 1.196 177.978 176.870 -0.146 0.000 1.165 443 L CA 1.243 55.789 54.840 -0.491 0.000 0.926 443 L CB -0.304 41.325 42.059 -0.716 0.000 1.664 443 L HN 0.982 nan 8.230 nan 0.000 0.512 444 S N 0.000 115.637 115.700 -0.105 0.000 2.498 444 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 444 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 444 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517