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 1t83_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 0.000 176.863 176.870 -0.012 0.000 1.165 235 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 235 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 236 G N -0.691 108.099 108.800 -0.018 0.000 2.702 236 G HA2 0.684 4.641 3.960 -0.005 0.000 0.254 236 G HA3 0.684 4.641 3.960 -0.005 0.000 0.254 236 G C 0.364 175.251 174.900 -0.022 0.000 1.380 236 G CA 0.001 45.093 45.100 -0.014 0.000 1.042 236 G HN 0.727 nan 8.290 nan 0.000 0.557 237 G N -0.510 108.279 108.800 -0.018 0.000 2.960 237 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.267 237 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.267 237 G C -1.833 173.053 174.900 -0.024 0.000 1.492 237 G CA 0.049 45.134 45.100 -0.025 0.000 0.953 237 G HN 0.690 nan 8.290 nan 0.000 0.555 238 P HA 0.391 nan 4.420 nan 0.000 0.274 238 P C -0.076 177.180 177.300 -0.073 0.000 1.260 238 P CA -0.158 62.929 63.100 -0.020 0.000 0.793 238 P CB 0.907 32.599 31.700 -0.012 0.000 1.048 239 S N -1.105 114.545 115.700 -0.083 0.000 2.664 239 S HA 0.598 5.065 4.470 -0.005 0.000 0.304 239 S C -0.281 174.067 174.600 -0.420 0.000 1.099 239 S CA -0.626 57.419 58.200 -0.258 0.000 1.003 239 S CB 1.332 64.397 63.200 -0.225 0.000 1.092 239 S HN 0.465 nan 8.310 nan 0.000 0.525 240 V N -0.174 119.297 119.914 -0.739 0.000 2.709 240 V HA 0.781 4.898 4.120 -0.005 0.000 0.308 240 V C -1.687 173.813 176.094 -0.991 0.000 1.062 240 V CA -0.816 61.107 62.300 -0.629 0.000 0.901 240 V CB 1.079 32.684 31.823 -0.364 0.000 1.003 240 V HN 0.748 nan 8.190 nan 0.000 0.425 241 F N 4.061 123.962 119.950 -0.082 0.000 2.553 241 F HA 0.569 5.092 4.527 -0.006 0.000 0.335 241 F C -0.234 175.262 175.800 -0.506 0.000 1.148 241 F CA -0.580 57.232 58.000 -0.314 0.000 0.963 241 F CB 1.990 40.837 39.000 -0.255 0.000 1.217 241 F HN 0.385 nan 8.300 nan 0.000 0.441 242 L N 4.796 125.812 121.223 -0.346 0.000 2.257 242 L HA 0.472 4.809 4.340 -0.005 0.000 0.290 242 L C -1.108 175.567 176.870 -0.324 0.000 1.044 242 L CA -0.372 54.353 54.840 -0.192 0.000 0.810 242 L CB 0.550 42.593 42.059 -0.026 0.000 1.193 242 L HN 0.478 nan 8.230 nan 0.000 0.425 243 F N 5.467 125.519 119.950 0.171 0.000 2.458 243 F HA 0.555 5.079 4.527 -0.005 0.000 0.330 243 F C -1.759 174.079 175.800 0.063 0.000 1.082 243 F CA -2.270 55.798 58.000 0.114 0.000 0.995 243 F CB 0.924 39.966 39.000 0.069 0.000 1.170 243 F HN 0.359 nan 8.300 nan 0.000 0.478 244 P HA 0.236 nan 4.420 nan 0.000 0.277 244 P C -2.691 174.433 177.300 -0.293 0.000 1.271 244 P CA -1.438 61.634 63.100 -0.047 0.000 0.795 244 P CB 0.468 32.301 31.700 0.221 0.000 1.101 245 P HA 0.165 nan 4.420 nan 0.000 0.277 245 P C -0.420 176.638 177.300 -0.403 0.000 1.276 245 P CA -0.136 62.603 63.100 -0.601 0.000 0.788 245 P CB 0.525 31.680 31.700 -0.907 0.000 1.114 246 K N 0.889 121.111 120.400 -0.298 0.000 2.174 246 K HA 0.227 4.543 4.320 -0.005 0.000 0.275 246 K C -1.769 174.726 176.600 -0.175 0.000 1.015 246 K CA -1.834 54.342 56.287 -0.186 0.000 0.933 246 K CB 0.161 32.580 32.500 -0.136 0.000 1.025 246 K HN 0.204 nan 8.250 nan 0.000 0.463 247 P HA -0.187 nan 4.420 nan 0.000 0.212 247 P C 1.095 178.354 177.300 -0.069 0.000 1.178 247 P CA 1.499 64.555 63.100 -0.073 0.000 0.915 247 P CB 0.256 31.930 31.700 -0.043 0.000 0.788 248 K N -0.661 119.711 120.400 -0.047 0.000 2.059 248 K HA -0.222 4.095 4.320 -0.005 0.000 0.212 248 K C 1.623 178.210 176.600 -0.021 0.000 1.050 248 K CA 2.104 58.379 56.287 -0.019 0.000 0.927 248 K CB -0.719 31.776 32.500 -0.009 0.000 0.714 248 K HN 0.129 nan 8.250 nan 0.000 0.447 249 D N -0.795 119.565 120.400 -0.066 0.000 2.218 249 D HA -0.114 4.523 4.640 -0.005 0.000 0.204 249 D C 1.742 177.974 176.300 -0.113 0.000 0.976 249 D CA 1.563 55.511 54.000 -0.087 0.000 0.853 249 D CB -0.186 40.518 40.800 -0.159 0.000 0.939 249 D HN 0.418 nan 8.370 nan 0.000 0.481 250 T N -2.536 111.938 114.554 -0.133 0.000 3.044 250 T HA 0.155 4.502 4.350 -0.005 0.000 0.250 250 T C 1.816 176.563 174.700 0.078 0.000 1.081 250 T CA -0.040 61.986 62.100 -0.123 0.000 1.040 250 T CB -0.092 68.652 68.868 -0.207 0.000 0.962 250 T HN 0.100 nan 8.240 nan 0.000 0.506 251 L N -0.066 121.191 121.223 0.057 0.000 2.477 251 L HA 0.444 4.781 4.340 -0.005 0.000 0.220 251 L C 0.693 177.718 176.870 0.257 0.000 1.106 251 L CA 0.409 55.299 54.840 0.083 0.000 0.851 251 L CB -0.069 41.983 42.059 -0.011 0.000 0.994 251 L HN 0.300 nan 8.230 nan 0.000 0.462 252 M N 0.351 120.062 119.600 0.185 0.000 2.151 252 M HA 0.218 4.695 4.480 -0.005 0.000 0.290 252 M C 0.587 176.903 176.300 0.027 0.000 0.965 252 M CA -0.586 54.765 55.300 0.086 0.000 0.930 252 M CB 2.286 34.904 32.600 0.030 0.000 1.560 252 M HN -0.115 nan 8.290 nan 0.000 0.438 253 I N 0.523 120.969 120.570 -0.207 0.000 2.479 253 I HA -0.238 3.929 4.170 -0.005 0.000 0.258 253 I C 2.109 178.132 176.117 -0.156 0.000 1.165 253 I CA 1.947 62.967 61.300 -0.466 0.000 1.422 253 I CB -1.559 36.197 38.000 -0.405 0.000 1.087 253 I HN 0.788 nan 8.210 nan 0.000 0.441 254 S N 0.124 115.783 115.700 -0.068 0.000 2.515 254 S HA 0.049 4.516 4.470 -0.005 0.000 0.231 254 S C 1.111 175.720 174.600 0.014 0.000 0.987 254 S CA -0.020 58.161 58.200 -0.031 0.000 0.936 254 S CB -0.426 62.749 63.200 -0.041 0.000 0.766 254 S HN 0.518 nan 8.310 nan 0.000 0.528 255 R N 0.663 121.206 120.500 0.071 0.000 2.598 255 R HA 0.506 4.843 4.340 -0.005 0.000 0.279 255 R C -0.857 175.510 176.300 0.110 0.000 0.984 255 R CA -0.324 55.819 56.100 0.072 0.000 0.999 255 R CB 1.093 31.424 30.300 0.052 0.000 1.114 255 R HN 0.011 nan 8.270 nan 0.000 0.493 256 T N 4.817 119.372 114.554 0.000 0.000 2.781 256 T HA 0.266 4.613 4.350 -0.005 0.000 0.305 256 T C -2.271 172.325 174.700 -0.172 0.000 1.001 256 T CA -1.263 60.799 62.100 -0.063 0.000 0.950 256 T CB 1.061 69.893 68.868 -0.059 0.000 0.955 256 T HN 0.369 nan 8.240 nan 0.000 0.471 257 P HA 0.394 nan 4.420 nan 0.000 0.296 257 P C -0.914 176.159 177.300 -0.379 0.000 1.306 257 P CA -0.570 62.292 63.100 -0.397 0.000 0.818 257 P CB 1.132 32.487 31.700 -0.574 0.000 0.969 258 E N 1.546 121.526 120.200 -0.367 0.000 2.390 258 E HA 0.530 4.877 4.350 -0.005 0.000 0.277 258 E C -1.400 174.984 176.600 -0.361 0.000 0.939 258 E CA -1.260 54.927 56.400 -0.355 0.000 0.769 258 E CB 1.635 31.180 29.700 -0.258 0.000 1.251 258 E HN 0.020 nan 8.360 nan 0.000 0.450 259 V N 1.479 121.167 119.914 -0.376 0.000 2.472 259 V HA 0.431 4.548 4.120 -0.005 0.000 0.290 259 V C -0.378 175.719 176.094 0.004 0.000 1.037 259 V CA -0.311 61.858 62.300 -0.218 0.000 0.908 259 V CB 1.664 33.328 31.823 -0.265 0.000 0.985 259 V HN 0.806 nan 8.190 nan 0.000 0.454 260 T N 2.900 117.571 114.554 0.195 0.000 2.829 260 T HA 0.340 4.687 4.350 -0.005 0.000 0.280 260 T C -0.664 174.294 174.700 0.430 0.000 0.999 260 T CA -0.370 61.915 62.100 0.308 0.000 0.983 260 T CB 1.389 70.403 68.868 0.242 0.000 0.968 260 T HN 0.722 nan 8.240 nan 0.000 0.446 261 c N 4.483 123.333 118.600 0.418 0.000 2.291 261 c HA 0.684 5.251 4.570 -0.005 0.000 0.322 261 c C -0.223 174.074 174.090 0.345 0.000 1.205 261 c CA -0.333 56.171 56.329 0.291 0.000 1.495 261 c CB -1.505 41.081 42.510 0.125 0.000 2.127 261 c HN 0.766 nan 8.230 nan 0.000 0.452 262 V N 6.565 126.695 119.914 0.360 0.000 2.472 262 V HA 0.579 4.696 4.120 -0.005 0.000 0.290 262 V C -0.106 176.167 176.094 0.299 0.000 1.037 262 V CA -0.461 62.075 62.300 0.393 0.000 0.908 262 V CB 1.616 33.762 31.823 0.538 0.000 0.985 262 V HN 0.595 nan 8.190 nan 0.000 0.454 263 V N 5.260 125.336 119.914 0.270 0.000 2.443 263 V HA 0.474 4.591 4.120 -0.005 0.000 0.293 263 V C -0.196 176.005 176.094 0.179 0.000 1.021 263 V CA -0.512 61.874 62.300 0.143 0.000 0.848 263 V CB 1.908 33.765 31.823 0.057 0.000 0.998 263 V HN 0.784 nan 8.190 nan 0.000 0.424 264 V N 1.088 121.111 119.914 0.181 0.000 2.732 264 V HA 0.796 4.913 4.120 -0.005 0.000 0.310 264 V C -0.114 176.063 176.094 0.139 0.000 1.053 264 V CA -0.660 61.760 62.300 0.199 0.000 0.957 264 V CB 1.586 33.580 31.823 0.286 0.000 1.018 264 V HN 0.813 nan 8.190 nan 0.000 0.452 265 D N 0.488 120.972 120.400 0.140 0.000 2.832 265 D HA -0.114 4.523 4.640 -0.005 0.000 0.235 265 D C -0.477 175.894 176.300 0.117 0.000 1.081 265 D CA 0.756 54.825 54.000 0.114 0.000 0.744 265 D CB -1.177 39.673 40.800 0.083 0.000 1.086 265 D HN 0.666 nan 8.370 nan 0.000 0.438 266 V N 1.070 121.089 119.914 0.176 0.000 2.328 266 V HA 0.329 4.446 4.120 -0.005 0.000 0.278 266 V C 0.831 177.112 176.094 0.312 0.000 1.021 266 V CA -0.671 61.742 62.300 0.188 0.000 0.838 266 V CB 1.734 33.663 31.823 0.178 0.000 0.999 266 V HN 0.249 nan 8.190 nan 0.000 0.447 267 S N 3.341 119.177 115.700 0.227 0.000 2.573 267 S HA 0.085 4.552 4.470 -0.005 0.000 0.277 267 S C 1.106 175.969 174.600 0.439 0.000 1.346 267 S CA -0.299 58.065 58.200 0.274 0.000 1.034 267 S CB 0.310 63.589 63.200 0.131 0.000 0.879 267 S HN 0.815 nan 8.310 nan 0.000 0.528 268 H N 0.558 119.769 119.070 0.236 0.000 2.547 268 H HA -0.060 4.493 4.556 -0.005 0.000 0.272 268 H C 2.136 177.536 175.328 0.120 0.000 0.989 268 H CA 0.971 57.189 56.048 0.282 0.000 1.214 268 H CB 0.212 30.110 29.762 0.227 0.000 1.389 268 H HN 0.859 nan 8.280 nan 0.000 0.577 269 E N 1.739 122.060 120.200 0.202 0.000 2.072 269 E HA -0.133 4.214 4.350 -0.005 0.000 0.190 269 E C 0.301 176.933 176.600 0.055 0.000 0.982 269 E CA 1.373 57.834 56.400 0.101 0.000 0.803 269 E CB 0.104 29.844 29.700 0.067 0.000 0.755 269 E HN 0.437 nan 8.360 nan 0.000 0.453 270 D N 0.378 120.803 120.400 0.043 0.000 2.861 270 D HA 0.121 4.758 4.640 -0.005 0.000 0.357 270 D C -2.392 173.872 176.300 -0.061 0.000 1.250 270 D CA -2.271 51.723 54.000 -0.010 0.000 0.802 270 D CB 0.539 41.335 40.800 -0.007 0.000 1.141 270 D HN 0.038 nan 8.370 nan 0.000 0.489 271 P HA 0.115 nan 4.420 nan 0.000 0.238 271 P C -0.577 176.550 177.300 -0.288 0.000 1.729 271 P CA 0.409 63.274 63.100 -0.391 0.000 1.055 271 P CB 0.111 31.262 31.700 -0.914 0.000 1.980 272 E N 0.579 120.687 120.200 -0.153 0.000 2.321 272 E HA 0.387 4.734 4.350 -0.005 0.000 0.281 272 E C -1.166 175.391 176.600 -0.072 0.000 0.910 272 E CA -0.877 55.466 56.400 -0.095 0.000 0.770 272 E CB 2.828 32.486 29.700 -0.069 0.000 1.225 272 E HN -0.034 nan 8.360 nan 0.000 0.417 273 V N 2.136 122.024 119.914 -0.044 0.000 2.686 273 V HA 0.388 4.505 4.120 -0.005 0.000 0.306 273 V C -0.413 175.642 176.094 -0.065 0.000 1.065 273 V CA -0.920 61.314 62.300 -0.110 0.000 0.894 273 V CB 2.366 34.078 31.823 -0.185 0.000 1.004 273 V HN 0.516 nan 8.190 nan 0.000 0.424 274 K N 3.668 123.985 120.400 -0.138 0.000 2.307 274 K HA 0.657 4.974 4.320 -0.005 0.000 0.263 274 K C -1.476 175.049 176.600 -0.126 0.000 0.973 274 K CA -0.411 55.867 56.287 -0.015 0.000 0.846 274 K CB 0.928 33.435 32.500 0.011 0.000 1.100 274 K HN 0.426 nan 8.250 nan 0.000 0.438 275 F N 1.746 121.694 119.950 -0.003 0.000 2.403 275 F HA 0.389 4.913 4.527 -0.005 0.000 0.326 275 F C 0.584 176.367 175.800 -0.028 0.000 1.081 275 F CA -0.648 57.303 58.000 -0.082 0.000 1.041 275 F CB 1.161 40.094 39.000 -0.112 0.000 1.234 275 F HN 0.436 nan 8.300 nan 0.000 0.503 276 N N 1.702 120.448 118.700 0.075 0.000 2.519 276 N HA 0.117 4.854 4.740 -0.005 0.000 0.286 276 N C -1.933 173.697 175.510 0.201 0.000 1.079 276 N CA -0.416 52.766 53.050 0.220 0.000 0.878 276 N CB 1.355 40.020 38.487 0.297 0.000 1.375 276 N HN 0.569 nan 8.380 nan 0.000 0.514 277 W N 2.543 124.022 121.300 0.299 0.000 2.349 277 W HA 0.389 5.045 4.660 -0.006 0.000 0.309 277 W C -0.445 176.287 176.519 0.354 0.000 1.083 277 W CA -0.499 57.013 57.345 0.278 0.000 1.224 277 W CB 0.710 30.245 29.460 0.125 0.000 1.256 277 W HN 0.347 nan 8.180 nan 0.000 0.461 278 Y N 2.170 122.628 120.300 0.264 0.000 2.446 278 Y HA 0.642 5.189 4.550 -0.005 0.000 0.345 278 Y C -0.256 175.727 175.900 0.139 0.000 0.984 278 Y CA -2.176 56.004 58.100 0.134 0.000 1.058 278 Y CB 1.472 39.968 38.460 0.060 0.000 1.220 278 Y HN -0.054 nan 8.280 nan 0.000 0.455 279 V N 2.773 122.796 119.914 0.182 0.000 2.447 279 V HA 0.248 4.365 4.120 -0.005 0.000 0.292 279 V C -0.484 175.585 176.094 -0.041 0.000 1.021 279 V CA -1.030 61.271 62.300 0.001 0.000 0.850 279 V CB 1.326 33.138 31.823 -0.019 0.000 1.005 279 V HN 0.864 nan 8.190 nan 0.000 0.426 280 D N 4.018 124.365 120.400 -0.088 0.000 2.911 280 D HA -0.198 4.439 4.640 -0.005 0.000 0.227 280 D C 1.256 177.556 176.300 0.001 0.000 1.164 280 D CA 2.536 56.500 54.000 -0.060 0.000 0.782 280 D CB -0.955 39.800 40.800 -0.076 0.000 1.094 280 D HN 1.329 nan 8.370 nan 0.000 0.425 281 G N -1.952 106.880 108.800 0.054 0.000 2.850 281 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.207 281 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.207 281 G C 0.357 175.302 174.900 0.076 0.000 1.302 281 G CA 0.388 45.541 45.100 0.089 0.000 0.832 281 G HN 1.340 nan 8.290 nan 0.000 0.543 282 V N 1.313 121.239 119.914 0.021 0.000 2.493 282 V HA 0.569 4.686 4.120 -0.005 0.000 0.292 282 V C 0.495 176.553 176.094 -0.060 0.000 1.016 282 V CA 0.451 62.738 62.300 -0.022 0.000 1.097 282 V CB 1.020 32.837 31.823 -0.010 0.000 0.947 282 V HN 0.722 nan 8.190 nan 0.000 0.479 283 E N 4.022 124.093 120.200 -0.215 0.000 2.404 283 E HA 0.458 4.805 4.350 -0.005 0.000 0.261 283 E C -0.672 175.801 176.600 -0.211 0.000 1.074 283 E CA -0.496 55.673 56.400 -0.385 0.000 0.917 283 E CB 1.485 30.753 29.700 -0.720 0.000 0.965 283 E HN 0.763 nan 8.360 nan 0.000 0.433 284 V N 2.995 122.783 119.914 -0.210 0.000 3.113 284 V HA 0.274 4.391 4.120 -0.005 0.000 0.316 284 V C -0.014 175.848 176.094 -0.386 0.000 1.125 284 V CA -0.715 61.498 62.300 -0.144 0.000 1.026 284 V CB 1.961 33.792 31.823 0.012 0.000 1.080 284 V HN 0.803 nan 8.190 nan 0.000 0.444 285 H N 0.470 119.577 119.070 0.061 0.000 3.124 285 H HA 0.192 4.745 4.556 -0.005 0.000 0.250 285 H C 0.733 176.074 175.328 0.022 0.000 1.184 285 H CA -0.119 55.969 56.048 0.067 0.000 1.013 285 H CB 0.381 30.172 29.762 0.048 0.000 1.891 285 H HN 0.628 nan 8.280 nan 0.000 0.687 286 N N 1.844 120.565 118.700 0.034 0.000 2.188 286 N HA -0.037 4.700 4.740 -0.005 0.000 0.184 286 N C 1.148 176.624 175.510 -0.058 0.000 1.018 286 N CA 0.879 53.911 53.050 -0.030 0.000 0.858 286 N CB -0.033 38.394 38.487 -0.101 0.000 0.989 286 N HN 0.335 nan 8.380 nan 0.000 0.426 287 A N 0.759 123.509 122.820 -0.116 0.000 2.607 287 A HA -0.166 4.151 4.320 -0.005 0.000 0.226 287 A C 0.503 178.066 177.584 -0.034 0.000 1.528 287 A CA 0.907 52.889 52.037 -0.090 0.000 1.519 287 A CB -0.167 18.917 19.000 0.140 0.000 1.095 287 A HN 0.366 nan 8.150 nan 0.000 0.500 288 K N 0.021 120.390 120.400 -0.051 0.000 2.542 288 K HA 0.651 4.968 4.320 -0.005 0.000 0.259 288 K C -0.907 175.658 176.600 -0.057 0.000 0.932 288 K CA 0.146 56.409 56.287 -0.039 0.000 0.820 288 K CB 1.920 34.389 32.500 -0.051 0.000 1.345 288 K HN 1.259 nan 8.250 nan 0.000 0.432 289 T N -0.237 114.297 114.554 -0.034 0.000 2.821 289 T HA 0.559 4.906 4.350 -0.005 0.000 0.306 289 T C -1.445 173.262 174.700 0.010 0.000 1.313 289 T CA -0.991 61.087 62.100 -0.036 0.000 1.012 289 T CB 1.946 70.777 68.868 -0.062 0.000 1.298 289 T HN 0.616 nan 8.240 nan 0.000 0.502 290 K N 1.186 121.604 120.400 0.031 0.000 2.583 290 K HA 0.472 4.788 4.320 -0.005 0.000 0.260 290 K C -3.034 173.610 176.600 0.074 0.000 0.931 290 K CA -1.222 55.093 56.287 0.046 0.000 0.849 290 K CB 1.909 34.428 32.500 0.032 0.000 1.347 290 K HN 0.653 nan 8.250 nan 0.000 0.425 291 P HA 0.323 nan 4.420 nan 0.000 0.277 291 P C -1.395 175.989 177.300 0.139 0.000 1.240 291 P CA -0.530 62.648 63.100 0.130 0.000 0.798 291 P CB 1.022 32.791 31.700 0.114 0.000 0.979 292 R N 1.312 121.919 120.500 0.178 0.000 3.130 292 R HA 0.151 4.488 4.340 -0.005 0.000 0.261 292 R C -0.860 175.494 176.300 0.091 0.000 1.683 292 R CA -0.352 55.816 56.100 0.114 0.000 1.095 292 R CB 0.663 31.011 30.300 0.078 0.000 1.421 292 R HN 0.613 nan 8.270 nan 0.000 0.454 293 E N 3.405 123.594 120.200 -0.019 0.000 2.174 293 E HA 0.374 4.721 4.350 -0.005 0.000 0.282 293 E C -0.437 176.060 176.600 -0.172 0.000 0.992 293 E CA -0.378 55.864 56.400 -0.263 0.000 0.803 293 E CB 1.410 30.414 29.700 -1.160 0.000 1.090 293 E HN 0.660 nan 8.360 nan 0.000 0.396 294 E N 2.231 122.378 120.200 -0.087 0.000 2.094 294 E HA 0.230 4.577 4.350 -0.005 0.000 0.237 294 E C -0.464 176.125 176.600 -0.018 0.000 1.460 294 E CA -0.749 55.615 56.400 -0.060 0.000 0.965 294 E CB 0.260 29.939 29.700 -0.036 0.000 1.641 294 E HN 0.520 nan 8.360 nan 0.000 0.532 295 Q N -1.641 118.146 119.800 -0.021 0.000 1.308 295 Q HA -0.279 4.058 4.340 -0.005 0.000 0.337 295 Q C -0.547 175.434 176.000 -0.033 0.000 0.978 295 Q CA 1.946 57.774 55.803 0.041 0.000 0.716 295 Q CB -1.373 27.453 28.738 0.148 0.000 4.272 295 Q HN 0.609 nan 8.270 nan 0.000 0.541 296 Y N 1.674 121.971 120.300 -0.004 0.000 2.933 296 Y HA 0.420 4.967 4.550 -0.005 0.000 0.380 296 Y C -0.438 175.460 175.900 -0.004 0.000 1.056 296 Y CA -0.076 58.021 58.100 -0.005 0.000 1.704 296 Y CB -0.086 38.372 38.460 -0.004 0.000 1.558 296 Y HN 0.253 nan 8.280 nan 0.000 0.501 297 N N -1.573 117.173 118.700 0.076 0.000 2.396 297 N HA 0.170 4.907 4.740 -0.005 0.000 0.275 297 N C -0.243 175.276 175.510 0.016 0.000 1.218 297 N CA -0.725 52.355 53.050 0.051 0.000 0.812 297 N CB 1.632 40.159 38.487 0.066 0.000 1.592 297 N HN -0.170 nan 8.380 nan 0.000 0.480 298 S N -0.243 115.443 115.700 -0.023 0.000 2.677 298 S HA 0.141 4.608 4.470 -0.005 0.000 0.246 298 S C -0.160 174.430 174.600 -0.017 0.000 1.005 298 S CA -0.333 57.789 58.200 -0.130 0.000 1.062 298 S CB -1.041 61.980 63.200 -0.299 0.000 0.778 298 S HN 0.614 nan 8.310 nan 0.000 0.461 299 T N -1.232 113.382 114.554 0.100 0.000 2.950 299 T HA 0.634 4.981 4.350 -0.005 0.000 0.288 299 T C -0.761 173.981 174.700 0.071 0.000 1.035 299 T CA -0.644 61.547 62.100 0.153 0.000 1.028 299 T CB 0.971 69.910 68.868 0.119 0.000 1.109 299 T HN 0.142 nan 8.240 nan 0.000 0.514 300 Y N -0.031 120.360 120.300 0.152 0.000 2.457 300 Y HA 0.642 5.188 4.550 -0.005 0.000 0.333 300 Y C 0.723 176.679 175.900 0.094 0.000 1.119 300 Y CA -1.010 57.143 58.100 0.087 0.000 1.143 300 Y CB 1.812 40.304 38.460 0.054 0.000 1.230 300 Y HN 0.677 nan 8.280 nan 0.000 0.469 301 R N 1.612 122.273 120.500 0.269 0.000 2.599 301 R HA 0.808 5.145 4.340 -0.005 0.000 0.295 301 R C -2.208 174.228 176.300 0.227 0.000 0.963 301 R CA -0.650 55.579 56.100 0.215 0.000 0.883 301 R CB 1.352 31.750 30.300 0.163 0.000 1.171 301 R HN 0.543 nan 8.270 nan 0.000 0.450 302 V N 4.485 124.541 119.914 0.237 0.000 2.638 302 V HA 0.499 4.616 4.120 -0.005 0.000 0.306 302 V C -0.794 175.498 176.094 0.331 0.000 1.052 302 V CA -0.770 61.702 62.300 0.286 0.000 0.885 302 V CB 1.959 33.985 31.823 0.338 0.000 0.999 302 V HN 0.574 nan 8.190 nan 0.000 0.424 303 V N 1.409 121.461 119.914 0.230 0.000 2.760 303 V HA 0.736 4.853 4.120 -0.005 0.000 0.309 303 V C -0.235 175.801 176.094 -0.098 0.000 1.077 303 V CA -0.603 61.783 62.300 0.143 0.000 0.910 303 V CB 1.876 33.776 31.823 0.127 0.000 1.008 303 V HN 0.805 nan 8.190 nan 0.000 0.424 304 S N 2.938 118.508 115.700 -0.218 0.000 2.669 304 S HA 0.640 5.107 4.470 -0.005 0.000 0.315 304 S C -0.576 174.084 174.600 0.100 0.000 1.106 304 S CA -0.438 57.581 58.200 -0.302 0.000 1.107 304 S CB 0.910 63.589 63.200 -0.869 0.000 0.990 304 S HN 0.704 nan 8.310 nan 0.000 0.471 305 V N 5.797 125.700 119.914 -0.018 0.000 2.498 305 V HA 0.483 4.600 4.120 -0.005 0.000 0.279 305 V C -0.087 175.854 176.094 -0.255 0.000 1.048 305 V CA -0.709 61.544 62.300 -0.079 0.000 0.967 305 V CB 0.920 32.690 31.823 -0.088 0.000 0.988 305 V HN 0.751 nan 8.190 nan 0.000 0.473 306 L N 5.096 126.042 121.223 -0.462 0.000 2.417 306 L HA 0.495 4.832 4.340 -0.005 0.000 0.259 306 L C 0.414 176.993 176.870 -0.486 0.000 1.023 306 L CA 0.315 54.726 54.840 -0.714 0.000 0.901 306 L CB 1.080 42.208 42.059 -1.551 0.000 1.227 306 L HN 0.754 nan 8.230 nan 0.000 0.454 307 T N 2.264 116.625 114.554 -0.322 0.000 2.934 307 T HA 0.239 4.586 4.350 -0.005 0.000 0.321 307 T C -0.229 174.317 174.700 -0.257 0.000 1.080 307 T CA 0.473 62.421 62.100 -0.254 0.000 1.132 307 T CB 0.897 69.665 68.868 -0.167 0.000 1.039 307 T HN 0.409 nan 8.240 nan 0.000 0.543 308 V N 3.868 123.628 119.914 -0.257 0.000 2.962 308 V HA 0.491 4.607 4.120 -0.005 0.000 0.313 308 V C -0.693 175.329 176.094 -0.119 0.000 1.099 308 V CA -1.127 61.060 62.300 -0.188 0.000 0.971 308 V CB 1.927 33.574 31.823 -0.294 0.000 1.028 308 V HN 0.738 nan 8.190 nan 0.000 0.430 309 L N 5.687 126.922 121.223 0.020 0.000 2.361 309 L HA 0.295 4.632 4.340 -0.005 0.000 0.278 309 L C 1.367 178.311 176.870 0.124 0.000 1.113 309 L CA -0.226 54.674 54.840 0.100 0.000 0.849 309 L CB 0.560 42.695 42.059 0.127 0.000 1.155 309 L HN 0.868 nan 8.230 nan 0.000 0.452 310 H N 1.725 120.829 119.070 0.057 0.000 2.385 310 H HA -0.240 4.313 4.556 -0.005 0.000 0.291 310 H C 1.781 177.197 175.328 0.147 0.000 1.073 310 H CA 2.081 58.179 56.048 0.083 0.000 1.142 310 H CB -0.045 29.757 29.762 0.067 0.000 1.377 310 H HN 0.548 nan 8.280 nan 0.000 0.567 311 Q N 0.719 120.687 119.800 0.280 0.000 2.248 311 Q HA -0.168 4.169 4.340 -0.005 0.000 0.208 311 Q C 1.665 177.782 176.000 0.194 0.000 0.984 311 Q CA 1.225 57.152 55.803 0.207 0.000 0.875 311 Q CB -0.405 28.423 28.738 0.150 0.000 0.910 311 Q HN 0.562 nan 8.270 nan 0.000 0.433 312 D N 0.099 120.626 120.400 0.212 0.000 2.212 312 D HA -0.193 4.444 4.640 -0.005 0.000 0.197 312 D C 1.422 177.894 176.300 0.286 0.000 1.004 312 D CA 0.999 55.135 54.000 0.227 0.000 0.864 312 D CB -0.565 40.407 40.800 0.287 0.000 1.027 312 D HN 0.403 nan 8.370 nan 0.000 0.455 313 W N 1.621 123.035 121.300 0.190 0.000 2.305 313 W HA -0.217 4.441 4.660 -0.003 0.000 0.308 313 W C 1.988 178.572 176.519 0.108 0.000 1.226 313 W CA 0.968 58.433 57.345 0.200 0.000 1.253 313 W CB -0.603 28.912 29.460 0.093 0.000 1.146 313 W HN 0.026 nan 8.180 nan 0.000 0.507 314 L N 1.184 122.584 121.223 0.295 0.000 2.351 314 L HA -0.277 4.060 4.340 -0.005 0.000 0.220 314 L C 1.836 178.730 176.870 0.040 0.000 1.127 314 L CA 1.303 56.230 54.840 0.146 0.000 0.786 314 L CB -0.863 41.296 42.059 0.167 0.000 0.914 314 L HN 0.027 nan 8.230 nan 0.000 0.443 315 N N -0.411 118.310 118.700 0.035 0.000 2.322 315 N HA 0.146 4.883 4.740 -0.005 0.000 0.181 315 N C 0.689 176.169 175.510 -0.049 0.000 1.088 315 N CA 0.955 54.010 53.050 0.009 0.000 0.885 315 N CB 1.028 39.535 38.487 0.032 0.000 1.013 315 N HN 0.265 nan 8.380 nan 0.000 0.472 316 G N 1.487 110.222 108.800 -0.109 0.000 3.355 316 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.686 316 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.686 316 G C -1.215 173.598 174.900 -0.145 0.000 1.097 316 G CA -0.779 44.208 45.100 -0.188 0.000 0.881 316 G HN -0.028 nan 8.290 nan 0.000 0.550 317 K N 1.776 122.055 120.400 -0.200 0.000 2.535 317 K HA 0.301 4.618 4.320 -0.005 0.000 0.251 317 K C -0.510 175.817 176.600 -0.456 0.000 0.942 317 K CA -0.907 55.182 56.287 -0.330 0.000 0.798 317 K CB 2.225 34.456 32.500 -0.448 0.000 1.267 317 K HN 0.593 nan 8.250 nan 0.000 0.434 318 E N 2.445 122.455 120.200 -0.316 0.000 2.299 318 E HA 0.044 4.391 4.350 -0.005 0.000 0.272 318 E C -0.139 176.320 176.600 -0.236 0.000 1.043 318 E CA 0.180 56.480 56.400 -0.167 0.000 0.895 318 E CB 0.271 29.927 29.700 -0.072 0.000 1.011 318 E HN 0.421 nan 8.360 nan 0.000 0.432 319 Y N 1.269 121.686 120.300 0.195 0.000 2.708 319 Y HA 0.129 4.676 4.550 -0.005 0.000 0.287 319 Y C 0.816 176.913 175.900 0.329 0.000 1.145 319 Y CA -0.496 57.797 58.100 0.321 0.000 1.249 319 Y CB 0.236 38.942 38.460 0.410 0.000 1.152 319 Y HN 0.290 nan 8.280 nan 0.000 0.532 320 K N 1.030 121.572 120.400 0.237 0.000 2.490 320 K HA -0.164 4.153 4.320 -0.005 0.000 0.264 320 K C -0.408 176.188 176.600 -0.007 0.000 1.027 320 K CA 0.458 56.780 56.287 0.058 0.000 1.139 320 K CB -0.050 32.418 32.500 -0.053 0.000 0.792 320 K HN 0.436 nan 8.250 nan 0.000 0.479 321 c N 5.251 123.722 118.600 -0.215 0.000 2.345 321 c HA 0.457 5.024 4.570 -0.005 0.000 0.323 321 c C -0.775 173.076 174.090 -0.399 0.000 1.276 321 c CA -0.797 55.218 56.329 -0.523 0.000 1.543 321 c CB 0.453 42.529 42.510 -0.724 0.000 2.211 321 c HN 0.878 nan 8.230 nan 0.000 0.493 322 K N 5.235 125.405 120.400 -0.383 0.000 2.449 322 K HA 0.594 4.911 4.320 -0.005 0.000 0.257 322 K C -1.033 175.381 176.600 -0.310 0.000 0.989 322 K CA -0.373 55.725 56.287 -0.315 0.000 0.916 322 K CB 1.273 33.591 32.500 -0.303 0.000 1.136 322 K HN 0.668 nan 8.250 nan 0.000 0.439 323 V N 2.873 122.566 119.914 -0.368 0.000 2.465 323 V HA 0.273 4.390 4.120 -0.005 0.000 0.279 323 V C -0.260 175.615 176.094 -0.365 0.000 1.045 323 V CA -0.435 61.548 62.300 -0.527 0.000 0.938 323 V CB 1.534 33.039 31.823 -0.529 0.000 0.986 323 V HN 0.717 nan 8.190 nan 0.000 0.467 324 S N 5.099 120.582 115.700 -0.361 0.000 2.519 324 S HA 0.587 5.054 4.470 -0.005 0.000 0.309 324 S C -0.560 173.926 174.600 -0.190 0.000 1.100 324 S CA -0.761 57.310 58.200 -0.215 0.000 1.059 324 S CB 1.175 64.292 63.200 -0.139 0.000 1.008 324 S HN 0.837 nan 8.310 nan 0.000 0.478 325 N N 1.834 120.451 118.700 -0.139 0.000 2.452 325 N HA 0.162 4.899 4.740 -0.005 0.000 0.277 325 N C 0.369 175.836 175.510 -0.072 0.000 1.078 325 N CA -0.471 52.518 53.050 -0.102 0.000 0.947 325 N CB 1.299 39.723 38.487 -0.106 0.000 1.655 325 N HN 0.270 nan 8.380 nan 0.000 0.490 326 K N 2.180 122.549 120.400 -0.052 0.000 2.077 326 K HA -0.162 4.155 4.320 -0.005 0.000 0.213 326 K C 1.539 178.118 176.600 -0.035 0.000 1.051 326 K CA 1.942 58.206 56.287 -0.038 0.000 0.929 326 K CB -0.570 31.914 32.500 -0.026 0.000 0.715 326 K HN 0.705 nan 8.250 nan 0.000 0.451 327 A N 0.608 123.409 122.820 -0.031 0.000 2.148 327 A HA -0.152 4.165 4.320 -0.005 0.000 0.222 327 A C 0.866 178.429 177.584 -0.036 0.000 1.161 327 A CA 0.827 52.849 52.037 -0.025 0.000 0.662 327 A CB -0.193 18.798 19.000 -0.015 0.000 0.799 327 A HN 0.152 nan 8.150 nan 0.000 0.466 328 L N -0.242 120.951 121.223 -0.051 0.000 2.257 328 L HA 0.368 4.705 4.340 -0.005 0.000 0.290 328 L C -1.399 175.437 176.870 -0.055 0.000 1.044 328 L CA -1.970 52.833 54.840 -0.062 0.000 0.810 328 L CB 1.254 43.260 42.059 -0.089 0.000 1.193 328 L HN -0.040 nan 8.230 nan 0.000 0.425 329 P HA -0.147 nan 4.420 nan 0.000 0.214 329 P C -0.683 176.589 177.300 -0.046 0.000 1.172 329 P CA 1.433 64.509 63.100 -0.040 0.000 0.925 329 P CB 0.271 31.949 31.700 -0.038 0.000 0.793 330 A N -1.284 121.502 122.820 -0.055 0.000 2.335 330 A HA 0.533 4.850 4.320 -0.005 0.000 0.304 330 A C -2.516 175.017 177.584 -0.084 0.000 1.118 330 A CA -1.767 50.234 52.037 -0.061 0.000 0.757 330 A CB 0.220 19.187 19.000 -0.055 0.000 1.188 330 A HN -0.010 nan 8.150 nan 0.000 0.460 331 P HA -0.046 nan 4.420 nan 0.000 0.267 331 P C -0.502 176.709 177.300 -0.150 0.000 1.175 331 P CA 0.728 63.749 63.100 -0.133 0.000 0.763 331 P CB 0.353 31.972 31.700 -0.134 0.000 0.795 332 I N 1.851 122.311 120.570 -0.182 0.000 2.396 332 I HA 0.215 4.382 4.170 -0.005 0.000 0.292 332 I C 1.092 177.075 176.117 -0.222 0.000 0.999 332 I CA -0.400 60.786 61.300 -0.188 0.000 1.310 332 I CB 0.797 38.679 38.000 -0.197 0.000 1.404 332 I HN 0.405 nan 8.210 nan 0.000 0.496 333 E N 6.625 126.700 120.200 -0.208 0.000 2.210 333 E HA 0.608 4.955 4.350 -0.005 0.000 0.266 333 E C -1.571 174.916 176.600 -0.189 0.000 0.883 333 E CA -1.149 55.110 56.400 -0.234 0.000 0.761 333 E CB 2.123 31.660 29.700 -0.271 0.000 1.156 333 E HN 0.389 nan 8.360 nan 0.000 0.412 334 K N 2.151 122.442 120.400 -0.180 0.000 2.482 334 K HA 0.357 4.674 4.320 -0.005 0.000 0.251 334 K C -0.965 175.596 176.600 -0.065 0.000 0.936 334 K CA -0.842 55.372 56.287 -0.121 0.000 0.791 334 K CB 2.205 34.624 32.500 -0.135 0.000 1.213 334 K HN 0.761 nan 8.250 nan 0.000 0.428 335 T N 0.895 115.439 114.554 -0.016 0.000 2.855 335 T HA 0.691 5.038 4.350 -0.005 0.000 0.281 335 T C -0.235 174.529 174.700 0.107 0.000 1.007 335 T CA -0.728 61.408 62.100 0.060 0.000 1.009 335 T CB 0.920 69.807 68.868 0.032 0.000 0.983 335 T HN 0.633 nan 8.240 nan 0.000 0.455 336 I N 2.431 123.134 120.570 0.222 0.000 3.002 336 I HA 0.803 4.970 4.170 -0.005 0.000 0.310 336 I C -0.921 175.372 176.117 0.295 0.000 1.087 336 I CA -0.377 61.076 61.300 0.254 0.000 1.017 336 I CB 2.137 40.336 38.000 0.331 0.000 1.226 336 I HN 1.151 nan 8.210 nan 0.000 0.443 337 S N 4.033 119.789 115.700 0.093 0.000 2.633 337 S HA 0.268 4.735 4.470 -0.005 0.000 0.271 337 S C -1.245 172.920 174.600 -0.726 0.000 1.112 337 S CA -1.041 56.948 58.200 -0.351 0.000 0.828 337 S CB 1.017 64.099 63.200 -0.196 0.000 1.086 337 S HN 0.811 nan 8.310 nan 0.000 0.461 338 K N 1.026 120.641 120.400 -1.307 0.000 2.524 338 K HA 0.351 4.667 4.320 -0.005 0.000 0.279 338 K C 0.652 177.063 176.600 -0.315 0.000 0.993 338 K CA 0.467 56.228 56.287 -0.876 0.000 1.030 338 K CB 0.097 32.088 32.500 -0.849 0.000 0.891 338 K HN 0.939 nan 8.250 nan 0.000 0.488 339 A N 4.925 127.666 122.820 -0.132 0.000 2.567 339 A HA 0.003 4.320 4.320 -0.005 0.000 0.240 339 A C -0.290 177.334 177.584 0.067 0.000 1.053 339 A CA 0.406 52.435 52.037 -0.013 0.000 0.755 339 A CB 0.087 19.080 19.000 -0.012 0.000 0.978 339 A HN 0.728 nan 8.150 nan 0.000 0.507 340 K N 1.243 121.703 120.400 0.101 0.000 2.118 340 K HA 0.641 4.958 4.320 -0.005 0.000 0.264 340 K C 0.600 177.345 176.600 0.240 0.000 1.000 340 K CA 0.464 56.825 56.287 0.122 0.000 0.929 340 K CB 1.279 33.807 32.500 0.046 0.000 1.021 340 K HN 1.160 nan 8.250 nan 0.000 0.463 341 G N 0.414 109.297 108.800 0.138 0.000 2.350 341 G HA2 -0.053 3.904 3.960 -0.005 0.000 0.276 341 G HA3 -0.053 3.904 3.960 -0.005 0.000 0.276 341 G C -1.787 173.042 174.900 -0.118 0.000 1.313 341 G CA -0.732 44.320 45.100 -0.079 0.000 0.903 341 G HN 0.333 nan 8.290 nan 0.000 0.490 342 Q N 1.236 120.838 119.800 -0.330 0.000 2.400 342 Q HA 0.482 4.819 4.340 -0.005 0.000 0.255 342 Q C -2.391 173.603 176.000 -0.011 0.000 1.008 342 Q CA -1.823 53.904 55.803 -0.127 0.000 0.841 342 Q CB 1.198 29.863 28.738 -0.121 0.000 1.220 342 Q HN 0.250 nan 8.270 nan 0.000 0.474 343 P HA -0.031 nan 4.420 nan 0.000 0.255 343 P C -0.490 176.957 177.300 0.245 0.000 1.173 343 P CA 0.698 63.960 63.100 0.269 0.000 0.780 343 P CB 0.331 32.139 31.700 0.179 0.000 0.758 344 R N 2.495 123.206 120.500 0.352 0.000 2.664 344 R HA 0.295 4.632 4.340 -0.005 0.000 0.286 344 R C 0.242 176.747 176.300 0.341 0.000 0.967 344 R CA -0.868 55.399 56.100 0.278 0.000 0.933 344 R CB 1.666 32.102 30.300 0.226 0.000 1.146 344 R HN 0.451 nan 8.270 nan 0.000 0.468 345 E N 4.127 124.473 120.200 0.244 0.000 2.283 345 E HA 0.267 4.614 4.350 -0.005 0.000 0.278 345 E C -2.255 174.436 176.600 0.152 0.000 1.027 345 E CA -1.958 54.580 56.400 0.229 0.000 0.843 345 E CB 1.133 30.933 29.700 0.167 0.000 1.062 345 E HN 0.183 nan 8.360 nan 0.000 0.401 346 P HA 0.046 nan 4.420 nan 0.000 0.272 346 P C -1.241 176.065 177.300 0.009 0.000 1.230 346 P CA -0.037 63.107 63.100 0.073 0.000 0.788 346 P CB 0.522 32.177 31.700 -0.074 0.000 0.949 347 Q N 0.229 120.029 119.800 0.001 0.000 2.333 347 Q HA 0.545 4.882 4.340 -0.005 0.000 0.267 347 Q C -1.278 174.558 176.000 -0.273 0.000 1.012 347 Q CA -0.859 54.849 55.803 -0.159 0.000 0.824 347 Q CB 1.971 30.704 28.738 -0.008 0.000 1.290 347 Q HN 0.139 nan 8.270 nan 0.000 0.449 348 V N 3.554 123.167 119.914 -0.503 0.000 2.444 348 V HA 0.477 4.594 4.120 -0.005 0.000 0.294 348 V C -1.331 174.450 176.094 -0.521 0.000 1.022 348 V CA -0.727 61.340 62.300 -0.388 0.000 0.850 348 V CB 0.665 32.319 31.823 -0.281 0.000 0.992 348 V HN 0.640 nan 8.190 nan 0.000 0.426 349 Y N 1.623 121.901 120.300 -0.037 0.000 2.442 349 Y HA 0.646 5.193 4.550 -0.006 0.000 0.344 349 Y C 0.525 176.436 175.900 0.019 0.000 0.976 349 Y CA -0.970 57.128 58.100 -0.003 0.000 1.040 349 Y CB 2.338 40.805 38.460 0.011 0.000 1.228 349 Y HN 0.646 nan 8.280 nan 0.000 0.451 350 T N 1.444 116.117 114.554 0.199 0.000 2.824 350 T HA 0.766 5.113 4.350 -0.005 0.000 0.280 350 T C -0.831 173.992 174.700 0.205 0.000 0.995 350 T CA -0.808 61.408 62.100 0.194 0.000 1.009 350 T CB 0.821 69.799 68.868 0.183 0.000 0.955 350 T HN 0.514 nan 8.240 nan 0.000 0.452 351 L N 4.498 125.841 121.223 0.199 0.000 2.325 351 L HA 0.480 4.817 4.340 -0.005 0.000 0.281 351 L C -2.168 174.740 176.870 0.064 0.000 1.004 351 L CA -2.523 52.399 54.840 0.137 0.000 0.823 351 L CB 2.057 44.196 42.059 0.134 0.000 1.236 351 L HN 0.471 nan 8.230 nan 0.000 0.415 352 P HA 0.146 nan 4.420 nan 0.000 0.272 352 P C -2.578 174.618 177.300 -0.174 0.000 1.223 352 P CA -1.315 61.756 63.100 -0.049 0.000 0.784 352 P CB -0.118 31.681 31.700 0.165 0.000 0.923 353 P HA 0.013 nan 4.420 nan 0.000 0.270 353 P C 0.262 177.463 177.300 -0.165 0.000 1.242 353 P CA 0.149 63.042 63.100 -0.345 0.000 0.768 353 P CB 0.123 31.468 31.700 -0.591 0.000 0.820 354 S N 4.176 119.816 115.700 -0.101 0.000 2.546 354 S HA 0.028 4.495 4.470 -0.005 0.000 0.290 354 S C 1.507 176.087 174.600 -0.034 0.000 1.290 354 S CA -0.334 57.839 58.200 -0.044 0.000 1.069 354 S CB 0.441 63.618 63.200 -0.038 0.000 0.846 354 S HN 0.368 nan 8.310 nan 0.000 0.495 355 R N 2.290 122.790 120.500 0.000 0.000 2.227 355 R HA -0.232 4.105 4.340 -0.005 0.000 0.246 355 R C 2.148 178.445 176.300 -0.005 0.000 1.119 355 R CA 2.339 58.446 56.100 0.012 0.000 0.930 355 R CB -0.821 29.492 30.300 0.022 0.000 0.912 355 R HN 0.790 nan 8.270 nan 0.000 0.435 356 E N 0.242 120.435 120.200 -0.012 0.000 2.200 356 E HA -0.304 4.043 4.350 -0.005 0.000 0.211 356 E C 1.811 178.394 176.600 -0.027 0.000 1.048 356 E CA 1.648 58.037 56.400 -0.018 0.000 0.851 356 E CB -0.318 29.368 29.700 -0.023 0.000 0.747 356 E HN 0.584 nan 8.360 nan 0.000 0.462 357 E N -0.038 120.135 120.200 -0.045 0.000 2.158 357 E HA -0.038 4.309 4.350 -0.005 0.000 0.191 357 E C 2.070 178.640 176.600 -0.051 0.000 0.982 357 E CA 0.189 56.552 56.400 -0.060 0.000 0.823 357 E CB -0.010 29.632 29.700 -0.098 0.000 0.766 357 E HN 0.183 nan 8.360 nan 0.000 0.468 358 M N 0.629 120.208 119.600 -0.036 0.000 2.426 358 M HA -0.154 4.323 4.480 -0.005 0.000 0.261 358 M C 2.202 178.507 176.300 0.009 0.000 1.068 358 M CA 1.740 57.039 55.300 -0.002 0.000 1.066 358 M CB -0.252 32.374 32.600 0.044 0.000 1.399 358 M HN 0.162 nan 8.290 nan 0.000 0.449 359 T N -2.167 112.386 114.554 -0.001 0.000 3.051 359 T HA -0.030 4.317 4.350 -0.005 0.000 0.269 359 T C 0.737 175.435 174.700 -0.002 0.000 1.127 359 T CA 0.656 62.757 62.100 0.002 0.000 1.107 359 T CB 0.029 68.896 68.868 -0.003 0.000 0.898 359 T HN 0.103 nan 8.240 nan 0.000 0.517 360 K N 1.301 121.694 120.400 -0.012 0.000 2.132 360 K HA 0.449 4.765 4.320 -0.005 0.000 0.241 360 K C 1.434 178.029 176.600 -0.009 0.000 1.000 360 K CA -0.699 55.579 56.287 -0.016 0.000 0.911 360 K CB 0.577 33.058 32.500 -0.032 0.000 1.093 360 K HN 0.016 nan 8.250 nan 0.000 0.460 361 N N 0.813 119.508 118.700 -0.009 0.000 2.039 361 N HA -0.156 4.581 4.740 -0.005 0.000 0.193 361 N C -0.121 175.387 175.510 -0.005 0.000 1.044 361 N CA 1.341 54.390 53.050 -0.001 0.000 0.847 361 N CB -0.033 38.452 38.487 -0.004 0.000 1.030 361 N HN 0.490 nan 8.380 nan 0.000 0.422 362 Q N 0.798 120.583 119.800 -0.026 0.000 2.214 362 Q HA 0.519 4.856 4.340 -0.005 0.000 0.251 362 Q C -0.519 175.429 176.000 -0.087 0.000 0.936 362 Q CA -0.707 55.068 55.803 -0.047 0.000 0.894 362 Q CB 2.670 31.376 28.738 -0.052 0.000 1.252 362 Q HN 0.105 nan 8.270 nan 0.000 0.448 363 V N -1.856 117.975 119.914 -0.137 0.000 2.914 363 V HA 0.659 4.776 4.120 -0.005 0.000 0.314 363 V C -0.532 175.378 176.094 -0.307 0.000 1.084 363 V CA -0.910 61.254 62.300 -0.228 0.000 0.963 363 V CB 2.100 33.739 31.823 -0.307 0.000 1.025 363 V HN 0.647 nan 8.190 nan 0.000 0.432 364 S N 3.405 118.913 115.700 -0.320 0.000 2.462 364 S HA 0.738 5.205 4.470 -0.005 0.000 0.294 364 S C -0.462 173.892 174.600 -0.410 0.000 1.144 364 S CA -0.533 57.473 58.200 -0.323 0.000 1.088 364 S CB 0.791 63.863 63.200 -0.214 0.000 1.009 364 S HN 0.641 nan 8.310 nan 0.000 0.484 365 L N 3.387 124.332 121.223 -0.464 0.000 2.313 365 L HA 0.486 4.823 4.340 -0.005 0.000 0.283 365 L C -0.113 176.644 176.870 -0.187 0.000 1.013 365 L CA -0.601 53.978 54.840 -0.434 0.000 0.816 365 L CB 1.624 43.305 42.059 -0.630 0.000 1.236 365 L HN 0.528 nan 8.230 nan 0.000 0.419 366 T N 0.686 115.273 114.554 0.055 0.000 2.824 366 T HA 0.308 4.655 4.350 -0.005 0.000 0.280 366 T C -0.531 174.427 174.700 0.430 0.000 0.995 366 T CA -0.455 61.806 62.100 0.267 0.000 1.009 366 T CB 1.808 70.811 68.868 0.225 0.000 0.955 366 T HN 0.642 nan 8.240 nan 0.000 0.452 367 c N 5.376 124.264 118.600 0.481 0.000 2.346 367 c HA 0.739 5.306 4.570 -0.005 0.000 0.326 367 c C -0.715 173.463 174.090 0.147 0.000 1.224 367 c CA -0.948 55.519 56.329 0.230 0.000 1.408 367 c CB -0.832 41.641 42.510 -0.062 0.000 2.089 367 c HN 0.864 nan 8.230 nan 0.000 0.456 368 L N 7.745 129.016 121.223 0.079 0.000 2.272 368 L HA 0.736 5.073 4.340 -0.005 0.000 0.289 368 L C -0.723 176.146 176.870 -0.002 0.000 1.032 368 L CA 0.023 54.805 54.840 -0.096 0.000 0.810 368 L CB 1.503 43.503 42.059 -0.099 0.000 1.205 368 L HN 0.534 nan 8.230 nan 0.000 0.422 369 V N 5.546 125.456 119.914 -0.007 0.000 2.284 369 V HA 0.494 4.611 4.120 -0.005 0.000 0.274 369 V C -0.397 175.868 176.094 0.285 0.000 1.023 369 V CA -0.646 61.708 62.300 0.090 0.000 0.808 369 V CB 0.745 32.581 31.823 0.023 0.000 1.035 369 V HN 0.842 nan 8.190 nan 0.000 0.445 370 K N 2.163 122.706 120.400 0.238 0.000 2.324 370 K HA 0.896 5.213 4.320 -0.005 0.000 0.253 370 K C 0.351 177.057 176.600 0.177 0.000 0.932 370 K CA -0.094 56.333 56.287 0.234 0.000 0.799 370 K CB 1.992 34.561 32.500 0.116 0.000 1.154 370 K HN 0.776 nan 8.250 nan 0.000 0.425 371 G N 1.772 110.627 108.800 0.091 0.000 2.145 371 G HA2 -0.114 3.843 3.960 -0.005 0.000 0.145 371 G HA3 -0.114 3.843 3.960 -0.005 0.000 0.145 371 G C -0.598 174.376 174.900 0.123 0.000 1.017 371 G CA -0.119 45.026 45.100 0.075 0.000 0.682 371 G HN 0.706 nan 8.290 nan 0.000 0.504 372 F N -0.849 119.149 119.950 0.080 0.000 2.470 372 F HA 0.898 5.423 4.527 -0.004 0.000 0.329 372 F C -0.414 175.569 175.800 0.304 0.000 1.072 372 F CA -2.561 55.450 58.000 0.017 0.000 0.989 372 F CB 1.368 40.053 39.000 -0.525 0.000 1.193 372 F HN 0.085 nan 8.300 nan 0.000 0.481 373 Y N 3.261 123.861 120.300 0.501 0.000 2.358 373 Y HA 0.440 4.989 4.550 -0.001 0.000 0.324 373 Y C -2.826 173.367 175.900 0.489 0.000 1.123 373 Y CA -2.104 56.279 58.100 0.472 0.000 1.067 373 Y CB 2.267 40.898 38.460 0.285 0.000 1.230 373 Y HN 0.513 nan 8.280 nan 0.000 0.429 374 P HA 0.129 nan 4.420 nan 0.000 0.302 374 P C 0.378 177.736 177.300 0.096 0.000 1.307 374 P CA 0.077 62.963 63.100 -0.357 0.000 0.754 374 P CB 1.054 32.527 31.700 -0.379 0.000 1.298 375 S N -2.255 113.217 115.700 -0.380 0.000 2.423 375 S HA -0.090 4.377 4.470 -0.005 0.000 0.231 375 S C 0.526 175.133 174.600 0.012 0.000 1.014 375 S CA 0.589 58.550 58.200 -0.399 0.000 0.965 375 S CB -1.232 61.282 63.200 -1.144 0.000 0.785 375 S HN 0.326 nan 8.310 nan 0.000 0.495 376 D N 1.825 122.212 120.400 -0.022 0.000 2.502 376 D HA 0.386 5.023 4.640 -0.005 0.000 0.249 376 D C -0.305 176.008 176.300 0.022 0.000 1.188 376 D CA 0.767 54.770 54.000 0.005 0.000 0.890 376 D CB 0.143 40.961 40.800 0.031 0.000 1.140 376 D HN 0.486 nan 8.370 nan 0.000 0.505 377 I N 0.177 120.700 120.570 -0.078 0.000 3.099 377 I HA 0.558 4.725 4.170 -0.005 0.000 0.308 377 I C -1.806 174.228 176.117 -0.138 0.000 1.405 377 I CA -0.740 60.460 61.300 -0.166 0.000 0.953 377 I CB 1.731 39.356 38.000 -0.625 0.000 1.324 377 I HN 0.348 nan 8.210 nan 0.000 0.495 378 A N 4.100 126.837 122.820 -0.137 0.000 2.414 378 A HA 0.863 5.179 4.320 -0.005 0.000 0.306 378 A C -1.856 175.650 177.584 -0.131 0.000 1.054 378 A CA -0.453 51.533 52.037 -0.084 0.000 0.724 378 A CB 1.902 20.884 19.000 -0.030 0.000 1.267 378 A HN 0.449 nan 8.150 nan 0.000 0.418 379 V N 2.085 121.938 119.914 -0.100 0.000 2.655 379 V HA 0.516 4.633 4.120 -0.005 0.000 0.301 379 V C -0.669 175.325 176.094 -0.167 0.000 1.082 379 V CA -0.436 61.756 62.300 -0.180 0.000 0.899 379 V CB 1.432 33.148 31.823 -0.179 0.000 1.014 379 V HN 1.059 nan 8.190 nan 0.000 0.429 380 E N 2.381 122.403 120.200 -0.297 0.000 2.446 380 E HA 0.678 5.025 4.350 -0.005 0.000 0.276 380 E C -1.738 174.529 176.600 -0.556 0.000 0.969 380 E CA -0.715 55.496 56.400 -0.315 0.000 0.800 380 E CB 2.465 32.181 29.700 0.027 0.000 1.341 380 E HN 0.529 nan 8.360 nan 0.000 0.460 381 W N 0.399 121.437 121.300 -0.438 0.000 2.736 381 W HA 0.552 5.209 4.660 -0.005 0.000 0.355 381 W C -0.625 175.921 176.519 0.045 0.000 1.102 381 W CA -0.268 56.968 57.345 -0.182 0.000 1.164 381 W CB 1.629 30.963 29.460 -0.210 0.000 1.422 381 W HN 0.294 nan 8.180 nan 0.000 0.572 382 E N 0.011 120.441 120.200 0.385 0.000 2.406 382 E HA 0.107 4.454 4.350 -0.005 0.000 0.297 382 E C 0.015 176.769 176.600 0.258 0.000 0.917 382 E CA -0.206 56.355 56.400 0.268 0.000 0.795 382 E CB 1.930 31.723 29.700 0.156 0.000 1.285 382 E HN 0.396 nan 8.360 nan 0.000 0.400 383 S N 1.990 117.792 115.700 0.170 0.000 2.458 383 S HA 0.111 4.578 4.470 -0.005 0.000 0.223 383 S C 0.677 175.160 174.600 -0.194 0.000 1.019 383 S CA 0.442 58.532 58.200 -0.184 0.000 0.937 383 S CB 0.111 63.128 63.200 -0.304 0.000 0.788 383 S HN 0.427 nan 8.310 nan 0.000 0.511 384 N N -1.459 117.214 118.700 -0.045 0.000 2.934 384 N HA 0.539 5.276 4.740 -0.005 0.000 0.253 384 N C 0.814 176.336 175.510 0.020 0.000 1.466 384 N CA -0.006 53.024 53.050 -0.033 0.000 0.858 384 N CB 0.575 39.035 38.487 -0.045 0.000 1.459 384 N HN -0.006 nan 8.380 nan 0.000 0.532 385 G N -0.371 108.439 108.800 0.018 0.000 2.785 385 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.225 385 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.225 385 G C 0.104 175.033 174.900 0.049 0.000 1.093 385 G CA 1.198 46.316 45.100 0.031 0.000 0.740 385 G HN 0.551 nan 8.290 nan 0.000 0.629 386 Q N 1.397 121.226 119.800 0.048 0.000 2.313 386 Q HA 0.185 4.522 4.340 -0.005 0.000 0.266 386 Q C -2.038 174.027 176.000 0.108 0.000 0.989 386 Q CA -1.623 54.221 55.803 0.067 0.000 0.890 386 Q CB 1.108 29.880 28.738 0.057 0.000 1.200 386 Q HN 0.266 nan 8.270 nan 0.000 0.396 387 P HA 0.024 nan 4.420 nan 0.000 0.272 387 P C -0.602 176.836 177.300 0.229 0.000 1.240 387 P CA -0.066 63.150 63.100 0.193 0.000 0.791 387 P CB 0.935 32.743 31.700 0.180 0.000 0.978 388 E N 0.926 121.333 120.200 0.344 0.000 2.222 388 E HA 0.145 4.492 4.350 -0.005 0.000 0.267 388 E C 0.939 177.713 176.600 0.290 0.000 0.963 388 E CA -0.526 56.073 56.400 0.332 0.000 0.837 388 E CB 1.097 31.040 29.700 0.406 0.000 1.183 388 E HN 0.503 nan 8.360 nan 0.000 0.403 389 N N 0.452 119.237 118.700 0.142 0.000 2.510 389 N HA -0.033 4.704 4.740 -0.005 0.000 0.186 389 N C 0.121 175.573 175.510 -0.098 0.000 1.051 389 N CA 0.054 53.100 53.050 -0.006 0.000 0.877 389 N CB -0.008 38.477 38.487 -0.004 0.000 1.183 389 N HN 0.107 nan 8.380 nan 0.000 0.443 390 N N 0.756 119.446 118.700 -0.018 0.000 3.254 390 N HA 0.094 4.830 4.740 -0.005 0.000 0.308 390 N C -1.479 174.010 175.510 -0.036 0.000 1.281 390 N CA -0.222 52.796 53.050 -0.054 0.000 1.212 390 N CB -0.703 37.759 38.487 -0.043 0.000 1.478 390 N HN 0.467 nan 8.380 nan 0.000 0.548 391 Y N -1.548 118.705 120.300 -0.079 0.000 2.534 391 Y HA 0.666 5.213 4.550 -0.005 0.000 0.345 391 Y C -0.970 174.933 175.900 0.004 0.000 1.031 391 Y CA -1.221 56.815 58.100 -0.107 0.000 1.022 391 Y CB 1.310 39.660 38.460 -0.182 0.000 1.292 391 Y HN -0.281 nan 8.280 nan 0.000 0.459 392 K N 1.732 122.280 120.400 0.246 0.000 2.350 392 K HA 0.715 5.032 4.320 -0.005 0.000 0.241 392 K C -1.397 175.389 176.600 0.310 0.000 0.994 392 K CA -0.996 55.404 56.287 0.188 0.000 0.839 392 K CB 2.229 34.775 32.500 0.077 0.000 1.244 392 K HN 0.905 nan 8.250 nan 0.000 0.443 393 T N 0.731 115.427 114.554 0.237 0.000 3.011 393 T HA 0.212 4.558 4.350 -0.005 0.000 0.303 393 T C -0.159 174.627 174.700 0.144 0.000 0.997 393 T CA -0.792 61.444 62.100 0.226 0.000 1.007 393 T CB 1.393 70.407 68.868 0.243 0.000 1.017 393 T HN 0.701 nan 8.240 nan 0.000 0.443 394 T N 2.186 116.825 114.554 0.143 0.000 2.795 394 T HA 0.388 4.735 4.350 -0.005 0.000 0.314 394 T C -2.480 172.259 174.700 0.065 0.000 1.069 394 T CA -1.077 61.079 62.100 0.094 0.000 1.071 394 T CB -0.180 68.753 68.868 0.108 0.000 0.988 394 T HN 0.208 nan 8.240 nan 0.000 0.543 395 P HA 0.353 nan 4.420 nan 0.000 0.276 395 P C -2.498 174.801 177.300 -0.003 0.000 1.261 395 P CA -1.843 61.267 63.100 0.017 0.000 0.800 395 P CB -0.384 31.323 31.700 0.011 0.000 1.066 396 P HA 0.066 nan 4.420 nan 0.000 0.276 396 P C -0.871 176.438 177.300 0.015 0.000 1.235 396 P CA 0.303 63.415 63.100 0.021 0.000 0.772 396 P CB 0.465 32.173 31.700 0.015 0.000 0.871 397 V N 5.120 124.943 119.914 -0.151 0.000 2.459 397 V HA 0.294 4.411 4.120 -0.005 0.000 0.295 397 V C 0.540 176.657 176.094 0.039 0.000 1.029 397 V CA -0.870 61.349 62.300 -0.136 0.000 0.874 397 V CB 1.662 33.194 31.823 -0.485 0.000 0.985 397 V HN 0.474 nan 8.190 nan 0.000 0.438 398 L N 5.714 126.969 121.223 0.054 0.000 2.312 398 L HA 0.660 4.997 4.340 -0.005 0.000 0.281 398 L C -0.291 176.548 176.870 -0.052 0.000 1.070 398 L CA 0.144 54.790 54.840 -0.324 0.000 0.805 398 L CB 1.088 42.797 42.059 -0.583 0.000 1.174 398 L HN 0.884 nan 8.230 nan 0.000 0.434 399 D N 1.695 122.058 120.400 -0.062 0.000 2.714 399 D HA 0.291 4.928 4.640 -0.005 0.000 0.278 399 D C 0.749 177.011 176.300 -0.064 0.000 1.102 399 D CA 0.089 54.091 54.000 0.004 0.000 1.108 399 D CB 0.802 41.634 40.800 0.053 0.000 1.444 399 D HN 0.555 nan 8.370 nan 0.000 0.568 400 S N 0.195 115.866 115.700 -0.048 0.000 2.452 400 S HA -0.421 4.046 4.470 -0.005 0.000 0.253 400 S C 1.490 176.051 174.600 -0.064 0.000 1.061 400 S CA 2.136 60.305 58.200 -0.052 0.000 1.273 400 S CB -1.347 61.822 63.200 -0.052 0.000 1.191 400 S HN 0.779 nan 8.310 nan 0.000 0.430 401 D N 2.136 122.495 120.400 -0.069 0.000 2.315 401 D HA -0.217 4.420 4.640 -0.005 0.000 0.198 401 D C 1.535 177.791 176.300 -0.074 0.000 1.010 401 D CA 2.331 56.292 54.000 -0.065 0.000 0.911 401 D CB -1.125 39.637 40.800 -0.064 0.000 0.897 401 D HN 1.032 nan 8.370 nan 0.000 0.455 402 G N -0.494 108.244 108.800 -0.102 0.000 2.176 402 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.232 402 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.232 402 G C 0.498 175.304 174.900 -0.156 0.000 0.986 402 G CA 0.976 46.002 45.100 -0.123 0.000 0.643 402 G HN 0.800 nan 8.290 nan 0.000 0.522 403 S N -0.725 114.880 115.700 -0.159 0.000 2.561 403 S HA 0.894 5.361 4.470 -0.005 0.000 0.282 403 S C -0.340 173.987 174.600 -0.454 0.000 1.123 403 S CA -0.757 57.360 58.200 -0.139 0.000 1.011 403 S CB 1.403 64.586 63.200 -0.029 0.000 1.244 403 S HN 0.535 nan 8.310 nan 0.000 0.503 404 F N 0.792 120.539 119.950 -0.339 0.000 2.565 404 F HA 0.726 5.251 4.527 -0.003 0.000 0.313 404 F C -0.501 174.764 175.800 -0.891 0.000 1.091 404 F CA -1.020 56.589 58.000 -0.652 0.000 0.915 404 F CB 2.098 40.488 39.000 -1.017 0.000 1.208 404 F HN 0.750 nan 8.300 nan 0.000 0.453 405 F N 2.469 122.220 119.950 -0.332 0.000 2.643 405 F HA 0.934 5.458 4.527 -0.005 0.000 0.314 405 F C -2.079 173.787 175.800 0.111 0.000 1.096 405 F CA -1.400 56.533 58.000 -0.111 0.000 0.953 405 F CB 1.631 40.587 39.000 -0.074 0.000 1.345 405 F HN 0.349 nan 8.300 nan 0.000 0.468 406 L N -0.181 121.055 121.223 0.022 0.000 2.765 406 L HA 0.682 5.019 4.340 -0.005 0.000 0.263 406 L C -2.260 174.621 176.870 0.018 0.000 1.068 406 L CA -1.876 52.925 54.840 -0.065 0.000 0.903 406 L CB 0.972 43.083 42.059 0.087 0.000 1.512 406 L HN 0.801 nan 8.230 nan 0.000 0.404 407 Y N -0.793 119.580 120.300 0.122 0.000 2.499 407 Y HA 0.771 5.318 4.550 -0.005 0.000 0.347 407 Y C -0.040 175.958 175.900 0.163 0.000 0.987 407 Y CA -0.404 57.797 58.100 0.167 0.000 1.044 407 Y CB 2.574 41.134 38.460 0.165 0.000 1.245 407 Y HN 0.754 nan 8.280 nan 0.000 0.461 408 S N 3.145 119.082 115.700 0.395 0.000 2.647 408 S HA 0.367 4.834 4.470 -0.005 0.000 0.300 408 S C -1.309 173.562 174.600 0.451 0.000 1.129 408 S CA -0.838 57.611 58.200 0.416 0.000 1.029 408 S CB 0.453 63.904 63.200 0.419 0.000 1.007 408 S HN 0.590 nan 8.310 nan 0.000 0.484 409 K N 4.864 125.424 120.400 0.267 0.000 2.316 409 K HA 0.461 4.778 4.320 -0.005 0.000 0.267 409 K C -1.246 175.268 176.600 -0.144 0.000 1.025 409 K CA -0.720 55.596 56.287 0.049 0.000 0.896 409 K CB 0.780 33.290 32.500 0.017 0.000 1.124 409 K HN 0.525 nan 8.250 nan 0.000 0.451 410 L N 3.825 124.704 121.223 -0.572 0.000 2.295 410 L HA 0.430 4.767 4.340 -0.005 0.000 0.285 410 L C -0.951 175.609 176.870 -0.515 0.000 1.035 410 L CA 0.243 54.630 54.840 -0.755 0.000 0.806 410 L CB 1.773 42.812 42.059 -1.700 0.000 1.214 410 L HN 0.574 nan 8.230 nan 0.000 0.426 411 T N 4.958 119.324 114.554 -0.314 0.000 2.794 411 T HA 0.688 5.034 4.350 -0.005 0.000 0.280 411 T C -0.557 174.017 174.700 -0.208 0.000 0.987 411 T CA -0.445 61.509 62.100 -0.244 0.000 0.993 411 T CB 1.324 70.103 68.868 -0.149 0.000 0.939 411 T HN 0.685 nan 8.240 nan 0.000 0.449 412 V N -0.560 119.228 119.914 -0.211 0.000 2.888 412 V HA 0.566 4.683 4.120 -0.005 0.000 0.309 412 V C -1.166 174.904 176.094 -0.040 0.000 1.114 412 V CA -1.466 60.766 62.300 -0.113 0.000 0.940 412 V CB 1.754 33.465 31.823 -0.186 0.000 1.021 412 V HN 0.724 nan 8.190 nan 0.000 0.426 413 D N 3.206 123.621 120.400 0.026 0.000 2.487 413 D HA 0.090 4.727 4.640 -0.005 0.000 0.243 413 D C 1.127 177.481 176.300 0.090 0.000 1.154 413 D CA 0.686 54.713 54.000 0.044 0.000 0.876 413 D CB 1.165 41.999 40.800 0.057 0.000 1.161 413 D HN 0.854 nan 8.370 nan 0.000 0.478 414 K N 2.365 122.812 120.400 0.077 0.000 2.097 414 K HA -0.335 3.982 4.320 -0.005 0.000 0.214 414 K C 1.855 178.569 176.600 0.190 0.000 1.052 414 K CA 2.035 58.408 56.287 0.144 0.000 0.932 414 K CB -0.131 32.426 32.500 0.095 0.000 0.716 414 K HN 0.540 nan 8.250 nan 0.000 0.455 415 S N 0.667 116.441 115.700 0.124 0.000 2.404 415 S HA -0.305 4.162 4.470 -0.005 0.000 0.230 415 S C 1.905 176.581 174.600 0.127 0.000 1.046 415 S CA 1.669 59.931 58.200 0.103 0.000 1.135 415 S CB -0.811 62.434 63.200 0.075 0.000 1.056 415 S HN 0.456 nan 8.310 nan 0.000 0.426 416 R N 0.140 120.737 120.500 0.162 0.000 2.171 416 R HA -0.187 4.150 4.340 -0.005 0.000 0.232 416 R C 2.206 178.658 176.300 0.253 0.000 1.116 416 R CA 1.909 58.139 56.100 0.217 0.000 0.901 416 R CB -1.178 29.319 30.300 0.328 0.000 0.850 416 R HN 0.740 nan 8.270 nan 0.000 0.431 417 W N 2.005 123.398 121.300 0.155 0.000 2.277 417 W HA -0.371 4.286 4.660 -0.005 0.000 0.327 417 W C 1.912 178.493 176.519 0.104 0.000 1.284 417 W CA 2.006 59.422 57.345 0.119 0.000 1.277 417 W CB -0.406 29.042 29.460 -0.020 0.000 1.141 417 W HN 0.350 nan 8.180 nan 0.000 0.482 418 Q N -0.201 119.619 119.800 0.032 0.000 2.014 418 Q HA -0.319 4.018 4.340 -0.005 0.000 0.207 418 Q C 2.457 178.382 176.000 -0.125 0.000 0.993 418 Q CA 2.575 58.339 55.803 -0.066 0.000 0.850 418 Q CB -0.756 28.015 28.738 0.056 0.000 0.916 418 Q HN 0.477 nan 8.270 nan 0.000 0.417 419 Q N -1.248 118.523 119.800 -0.049 0.000 2.142 419 Q HA -0.229 4.108 4.340 -0.005 0.000 0.213 419 Q C 0.937 176.874 176.000 -0.106 0.000 1.004 419 Q CA 1.288 57.060 55.803 -0.051 0.000 0.883 419 Q CB -0.179 28.550 28.738 -0.014 0.000 0.939 419 Q HN 0.639 nan 8.270 nan 0.000 0.413 420 G N 0.070 108.767 108.800 -0.171 0.000 2.188 420 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.112 420 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.112 420 G C -0.406 174.398 174.900 -0.160 0.000 1.048 420 G CA -0.182 44.784 45.100 -0.223 0.000 0.720 420 G HN 0.282 nan 8.290 nan 0.000 0.487 421 N N -1.200 117.442 118.700 -0.096 0.000 2.221 421 N HA 0.389 5.126 4.740 -0.005 0.000 0.239 421 N C -0.227 175.224 175.510 -0.099 0.000 1.328 421 N CA 0.438 53.432 53.050 -0.093 0.000 0.878 421 N CB 0.672 39.106 38.487 -0.089 0.000 1.083 421 N HN 0.072 nan 8.380 nan 0.000 0.471 422 V N 1.016 120.731 119.914 -0.332 0.000 2.638 422 V HA 0.515 4.632 4.120 -0.005 0.000 0.306 422 V C -1.342 174.485 176.094 -0.445 0.000 1.052 422 V CA -0.495 61.699 62.300 -0.176 0.000 0.885 422 V CB 1.119 32.877 31.823 -0.109 0.000 0.999 422 V HN 0.430 nan 8.190 nan 0.000 0.424 423 F N 1.272 121.351 119.950 0.214 0.000 2.613 423 F HA 0.785 5.309 4.527 -0.005 0.000 0.310 423 F C 0.173 176.142 175.800 0.283 0.000 1.085 423 F CA -0.588 57.586 58.000 0.290 0.000 0.945 423 F CB 2.557 41.787 39.000 0.382 0.000 1.298 423 F HN 0.324 nan 8.300 nan 0.000 0.455 424 S N 0.252 116.204 115.700 0.420 0.000 2.546 424 S HA 0.617 5.084 4.470 -0.005 0.000 0.274 424 S C -1.380 173.124 174.600 -0.161 0.000 1.121 424 S CA -0.883 57.392 58.200 0.125 0.000 0.887 424 S CB 1.665 64.896 63.200 0.051 0.000 1.094 424 S HN 0.823 nan 8.310 nan 0.000 0.474 425 c N 1.261 119.518 118.600 -0.572 0.000 2.298 425 c HA 0.870 5.437 4.570 -0.005 0.000 0.323 425 c C 0.480 174.234 174.090 -0.560 0.000 1.284 425 c CA -0.800 54.946 56.329 -0.972 0.000 1.577 425 c CB -0.172 41.377 42.510 -1.601 0.000 2.249 425 c HN 0.673 nan 8.230 nan 0.000 0.497 426 S N 1.710 117.143 115.700 -0.445 0.000 2.646 426 S HA 0.771 5.238 4.470 -0.005 0.000 0.276 426 S C -0.256 174.083 174.600 -0.436 0.000 1.222 426 S CA -0.465 57.479 58.200 -0.426 0.000 1.014 426 S CB 1.359 64.458 63.200 -0.170 0.000 0.991 426 S HN 0.822 nan 8.310 nan 0.000 0.533 427 V N 2.856 122.455 119.914 -0.524 0.000 2.668 427 V HA 0.384 4.501 4.120 -0.005 0.000 0.304 427 V C -0.898 175.037 176.094 -0.265 0.000 1.071 427 V CA -0.438 61.649 62.300 -0.355 0.000 0.894 427 V CB 1.734 33.353 31.823 -0.339 0.000 1.008 427 V HN 0.835 nan 8.190 nan 0.000 0.425 428 M N 4.839 124.373 119.600 -0.110 0.000 2.114 428 M HA 0.594 5.070 4.480 -0.005 0.000 0.332 428 M C -0.917 175.400 176.300 0.028 0.000 1.014 428 M CA -0.262 55.053 55.300 0.026 0.000 0.956 428 M CB 1.276 33.923 32.600 0.078 0.000 1.551 428 M HN 0.828 nan 8.290 nan 0.000 0.427 429 H N 0.206 119.236 119.070 -0.067 0.000 2.980 429 H HA 0.202 4.754 4.556 -0.006 0.000 0.367 429 H C -0.020 175.269 175.328 -0.065 0.000 1.206 429 H CA -0.477 55.513 56.048 -0.098 0.000 1.126 429 H CB 1.816 31.512 29.762 -0.110 0.000 1.838 429 H HN 0.741 nan 8.280 nan 0.000 0.552 430 E N 1.949 121.719 120.200 -0.716 0.000 2.338 430 E HA -0.021 4.326 4.350 -0.005 0.000 0.197 430 E C 0.218 176.759 176.600 -0.099 0.000 1.007 430 E CA 0.896 56.997 56.400 -0.498 0.000 0.849 430 E CB 0.049 29.478 29.700 -0.452 0.000 0.774 430 E HN 0.528 nan 8.360 nan 0.000 0.506 431 A N 0.898 123.744 122.820 0.044 0.000 2.610 431 A HA 0.315 4.632 4.320 -0.005 0.000 0.286 431 A C 0.084 177.814 177.584 0.244 0.000 1.306 431 A CA -0.390 51.785 52.037 0.230 0.000 0.942 431 A CB 0.139 19.337 19.000 0.329 0.000 1.112 431 A HN 0.101 nan 8.150 nan 0.000 0.527 432 L N -1.039 120.329 121.223 0.241 0.000 2.344 432 L HA 0.316 4.652 4.340 -0.005 0.000 0.272 432 L C 1.799 178.795 176.870 0.211 0.000 1.035 432 L CA -0.921 54.039 54.840 0.201 0.000 0.807 432 L CB 0.939 43.100 42.059 0.169 0.000 1.237 432 L HN 0.593 nan 8.230 nan 0.000 0.442 433 H N 2.195 121.318 119.070 0.088 0.000 2.261 433 H HA -0.207 4.346 4.556 -0.005 0.000 0.290 433 H C 0.807 176.149 175.328 0.024 0.000 1.081 433 H CA 2.310 58.390 56.048 0.054 0.000 1.196 433 H CB 0.208 29.993 29.762 0.038 0.000 1.350 433 H HN 0.488 nan 8.280 nan 0.000 0.498 434 N N -0.055 118.480 118.700 -0.274 0.000 2.380 434 N HA 0.049 4.786 4.740 -0.005 0.000 0.255 434 N C -0.744 174.719 175.510 -0.079 0.000 1.158 434 N CA 0.390 53.209 53.050 -0.386 0.000 0.878 434 N CB -0.118 38.159 38.487 -0.350 0.000 1.138 434 N HN 0.626 nan 8.380 nan 0.000 0.509 435 H N -1.301 117.774 119.070 0.008 0.000 2.992 435 H HA -0.260 4.293 4.556 -0.005 0.000 0.266 435 H C -1.004 174.408 175.328 0.141 0.000 1.200 435 H CA 0.691 56.770 56.048 0.052 0.000 1.135 435 H CB -1.390 28.385 29.762 0.023 0.000 1.282 435 H HN 0.463 nan 8.280 nan 0.000 0.351 436 Y N -0.663 119.681 120.300 0.074 0.000 2.604 436 Y HA 0.516 5.063 4.550 -0.005 0.000 0.331 436 Y C -1.212 174.693 175.900 0.009 0.000 1.158 436 Y CA -0.095 58.019 58.100 0.023 0.000 1.056 436 Y CB 2.012 40.473 38.460 0.001 0.000 1.330 436 Y HN 0.099 nan 8.280 nan 0.000 0.457 437 T N 4.298 118.396 114.554 -0.761 0.000 2.827 437 T HA 0.455 4.802 4.350 -0.005 0.000 0.328 437 T C -2.116 172.124 174.700 -0.767 0.000 1.598 437 T CA -0.900 60.865 62.100 -0.558 0.000 1.043 437 T CB 1.915 70.650 68.868 -0.223 0.000 1.447 437 T HN 0.731 nan 8.240 nan 0.000 0.491 438 Q N 1.140 120.680 119.800 -0.433 0.000 2.340 438 Q HA 0.745 5.082 4.340 -0.005 0.000 0.276 438 Q C -1.758 174.131 176.000 -0.186 0.000 1.048 438 Q CA -1.288 54.313 55.803 -0.337 0.000 0.832 438 Q CB 2.128 30.715 28.738 -0.251 0.000 1.373 438 Q HN 0.159 nan 8.270 nan 0.000 0.409 439 K N 1.435 121.723 120.400 -0.186 0.000 2.259 439 K HA 0.600 4.917 4.320 -0.005 0.000 0.249 439 K C -0.774 175.798 176.600 -0.047 0.000 0.942 439 K CA -0.597 55.630 56.287 -0.101 0.000 0.816 439 K CB 2.192 34.626 32.500 -0.110 0.000 1.155 439 K HN 0.923 nan 8.250 nan 0.000 0.428 440 S N 1.681 117.404 115.700 0.038 0.000 2.568 440 S HA 0.669 5.136 4.470 -0.005 0.000 0.302 440 S C -0.329 174.396 174.600 0.208 0.000 1.082 440 S CA -0.921 57.355 58.200 0.126 0.000 1.009 440 S CB 1.245 64.512 63.200 0.113 0.000 1.069 440 S HN 0.471 nan 8.310 nan 0.000 0.500 441 L N 2.204 123.634 121.223 0.345 0.000 2.346 441 L HA 0.766 5.103 4.340 -0.005 0.000 0.274 441 L C -0.061 177.084 176.870 0.458 0.000 1.007 441 L CA -0.184 54.919 54.840 0.439 0.000 0.818 441 L CB 2.113 44.508 42.059 0.560 0.000 1.284 441 L HN 1.168 nan 8.230 nan 0.000 0.424 442 S N 2.378 118.288 115.700 0.350 0.000 2.757 442 S HA 0.712 5.178 4.470 -0.005 0.000 0.285 442 S C -1.246 173.301 174.600 -0.090 0.000 1.196 442 S CA -0.918 57.323 58.200 0.067 0.000 0.856 442 S CB 1.510 64.737 63.200 0.044 0.000 1.212 442 S HN 0.241 nan 8.310 nan 0.000 0.516 443 L N 1.102 122.168 121.223 -0.263 0.000 2.331 443 L HA 0.882 5.219 4.340 -0.005 0.000 0.268 443 L C 0.563 177.400 176.870 -0.055 0.000 1.015 443 L CA 0.268 54.986 54.840 -0.204 0.000 0.807 443 L CB 0.966 42.794 42.059 -0.385 0.000 1.293 443 L HN 1.112 nan 8.230 nan 0.000 0.451 444 S N 0.000 115.698 115.700 -0.004 0.000 2.498 444 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 444 S CA 0.000 58.209 58.200 0.015 0.000 1.107 444 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517