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 1i1c_1_B DATA FIRST_RESID 239 DATA SEQUENCE SVFIFPPKTK DVLGGGLTPK VTcVVVDISQ NDPEVRFSWF IDDVEVHTAQ DATA SEQUENCE THAPEKQSNS TLRSVSELPI VERDWLNGKT FKcKVNSGAF PAPIEKSISK DATA SEQUENCE PEGTPRGPQV YTMAPPKEEM TQSQVSITcM VKGFYPPDIY TEWKMNGQPQ DATA SEQUENCE ENYKNTPPTM DTDGSYFLYS KLNVKKETWQ QGNTFTcSVL HEGLENEHTE DATA SEQUENCE KSLSH 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 239 S HA 0.000 nan 4.470 nan 0.000 0.327 239 S C 0.000 174.269 174.600 -0.552 0.000 1.055 239 S CA 0.000 57.966 58.200 -0.391 0.000 1.107 239 S CB 0.000 63.009 63.200 -0.318 0.000 0.593 240 V N 3.829 123.364 119.914 -0.631 0.000 2.384 240 V HA 0.648 4.840 4.120 0.120 0.000 0.287 240 V C -1.103 174.635 176.094 -0.594 0.000 1.020 240 V CA -0.447 61.568 62.300 -0.476 0.000 0.850 240 V CB 0.693 32.338 31.823 -0.297 0.000 0.987 240 V HN 0.765 nan 8.190 nan 0.000 0.436 241 F N 4.626 124.565 119.950 -0.018 0.000 2.469 241 F HA 0.652 5.252 4.527 0.121 0.000 0.332 241 F C -0.004 175.650 175.800 -0.244 0.000 1.103 241 F CA -0.826 57.081 58.000 -0.156 0.000 0.979 241 F CB 1.753 40.692 39.000 -0.102 0.000 1.137 241 F HN 0.320 nan 8.300 nan 0.000 0.463 242 I N 3.191 123.613 120.570 -0.247 0.000 2.493 242 I HA 0.585 4.827 4.170 0.120 0.000 0.298 242 I C -1.603 174.220 176.117 -0.490 0.000 0.998 242 I CA -0.599 60.600 61.300 -0.168 0.000 1.137 242 I CB 1.203 39.207 38.000 0.008 0.000 1.310 242 I HN 0.407 nan 8.210 nan 0.000 0.445 243 F N 7.134 127.170 119.950 0.143 0.000 2.551 243 F HA 0.586 5.185 4.527 0.119 0.000 0.316 243 F C -2.170 173.631 175.800 0.002 0.000 1.089 243 F CA -2.038 56.005 58.000 0.071 0.000 0.915 243 F CB 1.575 40.593 39.000 0.030 0.000 1.186 243 F HN 0.269 nan 8.300 nan 0.000 0.456 244 P HA 0.253 nan 4.420 nan 0.000 0.274 244 P C -2.747 174.337 177.300 -0.361 0.000 1.246 244 P CA -1.372 61.627 63.100 -0.167 0.000 0.795 244 P CB 0.365 32.052 31.700 -0.021 0.000 1.006 245 P HA 0.237 nan 4.420 nan 0.000 0.273 245 P C -0.434 176.607 177.300 -0.432 0.000 1.250 245 P CA -0.041 62.688 63.100 -0.619 0.000 0.793 245 P CB 0.254 31.422 31.700 -0.887 0.000 1.011 246 K N 0.335 120.551 120.400 -0.308 0.000 2.249 246 K HA 0.222 4.613 4.320 0.120 0.000 0.280 246 K C 1.267 177.737 176.600 -0.217 0.000 1.033 246 K CA 0.265 56.427 56.287 -0.207 0.000 0.946 246 K CB -0.363 32.042 32.500 -0.158 0.000 1.005 246 K HN 0.334 nan 8.250 nan 0.000 0.469 247 T N 2.021 116.488 114.554 -0.145 0.000 2.737 247 T HA -0.201 4.221 4.350 0.120 0.000 0.269 247 T C 1.595 176.202 174.700 -0.154 0.000 1.040 247 T CA 1.467 63.498 62.100 -0.115 0.000 1.142 247 T CB -0.049 68.801 68.868 -0.031 0.000 0.861 247 T HN 0.550 nan 8.240 nan 0.000 0.456 248 K N 0.745 121.004 120.400 -0.235 0.000 2.032 248 K HA -0.185 4.207 4.320 0.120 0.000 0.209 248 K C 1.839 178.236 176.600 -0.339 0.000 1.048 248 K CA 1.844 57.823 56.287 -0.513 0.000 0.927 248 K CB -0.123 31.791 32.500 -0.977 0.000 0.712 248 K HN 0.268 nan 8.250 nan 0.000 0.441 249 D N 0.218 120.456 120.400 -0.270 0.000 2.117 249 D HA -0.127 4.585 4.640 0.120 0.000 0.198 249 D C 2.041 178.231 176.300 -0.183 0.000 0.982 249 D CA 1.039 54.909 54.000 -0.216 0.000 0.828 249 D CB -0.210 40.464 40.800 -0.210 0.000 0.967 249 D HN 0.070 nan 8.370 nan 0.000 0.464 250 V N 1.174 120.969 119.914 -0.198 0.000 2.407 250 V HA -0.164 4.028 4.120 0.120 0.000 0.248 250 V C 1.896 177.943 176.094 -0.077 0.000 1.055 250 V CA 1.056 63.265 62.300 -0.152 0.000 1.049 250 V CB -0.335 31.376 31.823 -0.187 0.000 0.662 250 V HN 0.184 nan 8.190 nan 0.000 0.455 251 L N 0.835 122.009 121.223 -0.082 0.000 3.035 251 L HA 0.389 4.801 4.340 0.120 0.000 0.232 251 L C 1.692 178.534 176.870 -0.046 0.000 1.341 251 L CA 0.425 55.242 54.840 -0.038 0.000 1.177 251 L CB -0.645 41.406 42.059 -0.013 0.000 1.555 251 L HN 0.457 nan 8.230 nan 0.000 0.473 252 G N 0.431 109.192 108.800 -0.065 0.000 2.279 252 G HA2 -0.397 3.635 3.960 0.120 0.000 0.269 252 G HA3 -0.397 3.635 3.960 0.120 0.000 0.269 252 G C 1.129 175.970 174.900 -0.098 0.000 0.992 252 G CA 0.680 45.739 45.100 -0.067 0.000 0.656 252 G HN 0.630 nan 8.290 nan 0.000 0.551 253 G N -0.232 108.486 108.800 -0.138 0.000 2.615 253 G HA2 0.455 4.487 3.960 0.120 0.000 0.213 253 G HA3 0.455 4.487 3.960 0.120 0.000 0.213 253 G C 0.959 175.718 174.900 -0.234 0.000 1.135 253 G CA 1.615 46.598 45.100 -0.196 0.000 0.772 253 G HN 1.736 nan 8.290 nan 0.000 0.542 254 G N -1.139 107.544 108.800 -0.195 0.000 2.562 254 G HA2 0.371 4.403 3.960 0.120 0.000 0.190 254 G HA3 0.371 4.403 3.960 0.120 0.000 0.190 254 G C -0.007 174.815 174.900 -0.130 0.000 1.196 254 G CA -0.608 44.391 45.100 -0.169 0.000 0.986 254 G HN 0.160 nan 8.290 nan 0.000 0.512 255 L N 0.341 121.489 121.223 -0.124 0.000 2.236 255 L HA 0.214 4.625 4.340 0.120 0.000 0.215 255 L C 0.919 177.722 176.870 -0.112 0.000 1.175 255 L CA 0.349 55.126 54.840 -0.104 0.000 0.825 255 L CB -0.348 41.650 42.059 -0.101 0.000 1.129 255 L HN 0.393 nan 8.230 nan 0.000 0.612 256 T N 1.592 116.083 114.554 -0.106 0.000 2.806 256 T HA 0.280 4.702 4.350 0.120 0.000 0.290 256 T C -2.229 172.383 174.700 -0.147 0.000 0.966 256 T CA -0.957 61.076 62.100 -0.112 0.000 1.060 256 T CB 1.049 69.859 68.868 -0.097 0.000 0.927 256 T HN 0.385 nan 8.240 nan 0.000 0.485 257 P HA 0.258 nan 4.420 nan 0.000 0.269 257 P C -0.886 176.258 177.300 -0.261 0.000 1.215 257 P CA -0.353 62.605 63.100 -0.236 0.000 0.780 257 P CB 0.789 32.337 31.700 -0.253 0.000 0.898 258 K N 0.776 120.988 120.400 -0.314 0.000 2.543 258 K HA 0.409 4.800 4.320 0.120 0.000 0.255 258 K C -1.197 175.190 176.600 -0.356 0.000 0.934 258 K CA -0.973 55.119 56.287 -0.324 0.000 0.810 258 K CB 2.332 34.681 32.500 -0.251 0.000 1.315 258 K HN 0.089 nan 8.250 nan 0.000 0.433 259 V N 2.316 121.997 119.914 -0.387 0.000 2.432 259 V HA 0.275 4.467 4.120 0.120 0.000 0.275 259 V C -0.165 175.877 176.094 -0.088 0.000 1.043 259 V CA -0.243 61.916 62.300 -0.234 0.000 0.925 259 V CB 1.360 33.091 31.823 -0.153 0.000 0.985 259 V HN 0.746 nan 8.190 nan 0.000 0.466 260 T N 4.097 118.718 114.554 0.113 0.000 2.824 260 T HA 0.369 4.790 4.350 0.120 0.000 0.280 260 T C -0.554 174.413 174.700 0.445 0.000 0.995 260 T CA -0.259 61.968 62.100 0.212 0.000 1.009 260 T CB 1.227 70.171 68.868 0.126 0.000 0.955 260 T HN 0.709 nan 8.240 nan 0.000 0.452 261 c N 3.989 122.855 118.600 0.443 0.000 2.319 261 c HA 0.717 5.359 4.570 0.120 0.000 0.323 261 c C -0.326 173.942 174.090 0.296 0.000 1.277 261 c CA -0.443 56.096 56.329 0.351 0.000 1.517 261 c CB -0.270 42.351 42.510 0.186 0.000 2.206 261 c HN 0.722 nan 8.230 nan 0.000 0.486 262 V N 6.269 126.412 119.914 0.381 0.000 2.417 262 V HA 0.500 4.692 4.120 0.120 0.000 0.291 262 V C -0.267 176.011 176.094 0.307 0.000 1.024 262 V CA -0.476 62.044 62.300 0.366 0.000 0.861 262 V CB 1.680 33.782 31.823 0.466 0.000 0.985 262 V HN 0.617 nan 8.190 nan 0.000 0.436 263 V N 6.034 126.106 119.914 0.263 0.000 2.357 263 V HA 0.530 4.722 4.120 0.120 0.000 0.284 263 V C 0.055 176.216 176.094 0.111 0.000 1.018 263 V CA -0.428 61.942 62.300 0.116 0.000 0.841 263 V CB 1.606 33.456 31.823 0.046 0.000 0.991 263 V HN 0.763 nan 8.190 nan 0.000 0.437 264 V N 0.999 120.967 119.914 0.090 0.000 3.096 264 V HA 0.706 4.898 4.120 0.120 0.000 0.319 264 V C -0.001 176.126 176.094 0.056 0.000 1.103 264 V CA -0.928 61.441 62.300 0.115 0.000 1.016 264 V CB 1.702 33.653 31.823 0.213 0.000 1.090 264 V HN 0.818 nan 8.190 nan 0.000 0.449 265 D N 0.490 120.935 120.400 0.076 0.000 2.828 265 D HA -0.150 4.562 4.640 0.120 0.000 0.241 265 D C -0.435 175.899 176.300 0.056 0.000 1.142 265 D CA 0.949 54.990 54.000 0.068 0.000 0.755 265 D CB -0.706 40.140 40.800 0.076 0.000 1.014 265 D HN 0.658 nan 8.370 nan 0.000 0.420 266 I N 1.032 121.632 120.570 0.051 0.000 2.359 266 I HA 0.060 4.302 4.170 0.120 0.000 0.294 266 I C 1.022 177.174 176.117 0.059 0.000 0.987 266 I CA -0.676 60.651 61.300 0.045 0.000 1.225 266 I CB 1.505 39.522 38.000 0.029 0.000 1.366 266 I HN 0.063 nan 8.210 nan 0.000 0.466 267 S N 5.191 120.934 115.700 0.073 0.000 2.555 267 S HA -0.069 4.472 4.470 0.120 0.000 0.293 267 S C 0.892 175.521 174.600 0.048 0.000 1.248 267 S CA -0.259 57.978 58.200 0.062 0.000 1.096 267 S CB 0.828 64.068 63.200 0.066 0.000 0.881 267 S HN 0.798 nan 8.310 nan 0.000 0.498 268 Q N 2.708 122.533 119.800 0.042 0.000 2.449 268 Q HA -0.218 4.194 4.340 0.120 0.000 0.214 268 Q C 1.257 177.276 176.000 0.032 0.000 0.986 268 Q CA 1.443 57.268 55.803 0.036 0.000 0.893 268 Q CB -0.090 28.668 28.738 0.033 0.000 0.940 268 Q HN 0.814 nan 8.270 nan 0.000 0.477 269 N N 0.166 118.885 118.700 0.032 0.000 2.220 269 N HA -0.084 4.728 4.740 0.120 0.000 0.182 269 N C 0.153 175.680 175.510 0.028 0.000 1.023 269 N CA 0.859 53.925 53.050 0.027 0.000 0.856 269 N CB 0.230 38.732 38.487 0.024 0.000 0.997 269 N HN 0.151 nan 8.380 nan 0.000 0.429 270 D N 1.033 121.453 120.400 0.034 0.000 2.517 270 D HA 0.167 4.879 4.640 0.120 0.000 0.301 270 D C -2.154 174.165 176.300 0.032 0.000 1.202 270 D CA -1.618 52.402 54.000 0.033 0.000 0.910 270 D CB 0.917 41.740 40.800 0.037 0.000 1.021 270 D HN 0.114 nan 8.370 nan 0.000 0.499 271 P HA 0.082 nan 4.420 nan 0.000 0.255 271 P C 0.182 177.498 177.300 0.028 0.000 1.427 271 P CA 0.029 63.148 63.100 0.031 0.000 0.863 271 P CB -0.081 31.643 31.700 0.040 0.000 1.444 272 E N 0.931 121.143 120.200 0.019 0.000 2.122 272 E HA 0.213 4.635 4.350 0.120 0.000 0.288 272 E C -0.489 176.103 176.600 -0.013 0.000 1.260 272 E CA -0.389 56.020 56.400 0.016 0.000 1.344 272 E CB 0.014 29.725 29.700 0.018 0.000 1.337 272 E HN -0.043 nan 8.360 nan 0.000 0.484 273 V N 3.170 123.064 119.914 -0.035 0.000 2.607 273 V HA 0.329 4.521 4.120 0.120 0.000 0.289 273 V C 0.453 176.454 176.094 -0.155 0.000 1.053 273 V CA -0.429 61.784 62.300 -0.144 0.000 0.996 273 V CB 1.273 32.964 31.823 -0.221 0.000 0.995 273 V HN 0.419 nan 8.190 nan 0.000 0.476 274 R N 2.817 123.169 120.500 -0.247 0.000 2.599 274 R HA 0.565 4.977 4.340 0.120 0.000 0.295 274 R C -1.365 174.758 176.300 -0.295 0.000 0.963 274 R CA -0.499 55.517 56.100 -0.141 0.000 0.883 274 R CB 1.848 32.123 30.300 -0.041 0.000 1.171 274 R HN 0.532 nan 8.270 nan 0.000 0.450 275 F N 0.018 119.971 119.950 0.005 0.000 2.450 275 F HA 0.418 5.017 4.527 0.120 0.000 0.332 275 F C 0.438 176.214 175.800 -0.041 0.000 1.093 275 F CA -0.322 57.645 58.000 -0.055 0.000 1.003 275 F CB 2.066 41.086 39.000 0.033 0.000 1.151 275 F HN 0.198 nan 8.300 nan 0.000 0.474 276 S N 2.136 117.843 115.700 0.012 0.000 2.707 276 S HA 0.395 4.936 4.470 0.120 0.000 0.303 276 S C -1.620 172.867 174.600 -0.189 0.000 1.132 276 S CA -0.698 57.481 58.200 -0.035 0.000 1.046 276 S CB 0.561 63.807 63.200 0.076 0.000 1.004 276 S HN 0.491 nan 8.310 nan 0.000 0.483 277 W N 2.783 123.936 121.300 -0.245 0.000 2.551 277 W HA 0.741 5.473 4.660 0.119 0.000 0.330 277 W C -0.805 175.422 176.519 -0.488 0.000 1.063 277 W CA -0.587 56.669 57.345 -0.148 0.000 1.222 277 W CB 0.803 30.237 29.460 -0.043 0.000 1.349 277 W HN 0.463 nan 8.180 nan 0.000 0.536 278 F N 2.610 122.713 119.950 0.256 0.000 2.588 278 F HA 0.589 5.188 4.527 0.119 0.000 0.310 278 F C -0.281 175.566 175.800 0.079 0.000 1.082 278 F CA -1.342 56.724 58.000 0.111 0.000 0.929 278 F CB 1.285 40.307 39.000 0.036 0.000 1.254 278 F HN -0.040 nan 8.300 nan 0.000 0.455 279 I N 2.524 123.183 120.570 0.147 0.000 2.464 279 I HA 0.259 4.501 4.170 0.120 0.000 0.277 279 I C -0.929 175.143 176.117 -0.075 0.000 1.040 279 I CA -0.450 60.786 61.300 -0.107 0.000 1.153 279 I CB 0.973 38.881 38.000 -0.154 0.000 1.274 279 I HN 0.591 nan 8.210 nan 0.000 0.469 280 D N 4.330 124.673 120.400 -0.095 0.000 2.746 280 D HA -0.183 4.528 4.640 0.120 0.000 0.236 280 D C -0.043 176.251 176.300 -0.010 0.000 1.129 280 D CA 1.056 55.015 54.000 -0.068 0.000 0.691 280 D CB -0.731 40.016 40.800 -0.088 0.000 1.077 280 D HN 0.767 nan 8.370 nan 0.000 0.432 281 D N -2.557 117.863 120.400 0.034 0.000 3.041 281 D HA -0.180 4.532 4.640 0.120 0.000 0.220 281 D C -0.146 176.285 176.300 0.219 0.000 1.157 281 D CA 0.907 54.921 54.000 0.024 0.000 0.876 281 D CB -1.189 39.562 40.800 -0.082 0.000 1.107 281 D HN 0.338 nan 8.370 nan 0.000 0.422 282 V N 1.005 121.084 119.914 0.274 0.000 2.350 282 V HA 0.191 4.383 4.120 0.120 0.000 0.285 282 V C 0.705 176.899 176.094 0.167 0.000 1.014 282 V CA -0.802 61.627 62.300 0.215 0.000 0.831 282 V CB 1.822 33.692 31.823 0.079 0.000 1.000 282 V HN 0.052 nan 8.190 nan 0.000 0.433 283 E N 3.505 123.734 120.200 0.049 0.000 2.437 283 E HA 0.319 4.741 4.350 0.120 0.000 0.263 283 E C -0.452 175.878 176.600 -0.450 0.000 1.030 283 E CA -0.142 55.912 56.400 -0.577 0.000 0.934 283 E CB 1.134 30.446 29.700 -0.646 0.000 0.943 283 E HN 0.649 nan 8.360 nan 0.000 0.444 284 V N 1.640 121.235 119.914 -0.532 0.000 3.074 284 V HA 0.407 4.598 4.120 0.120 0.000 0.314 284 V C -0.154 175.573 176.094 -0.612 0.000 1.117 284 V CA -0.729 61.303 62.300 -0.447 0.000 1.014 284 V CB 1.954 33.685 31.823 -0.154 0.000 1.057 284 V HN 0.822 nan 8.190 nan 0.000 0.438 285 H N 0.522 119.581 119.070 -0.019 0.000 2.767 285 H HA 0.182 4.810 4.556 0.120 0.000 0.260 285 H C 1.372 176.689 175.328 -0.019 0.000 1.172 285 H CA 0.743 56.788 56.048 -0.006 0.000 1.048 285 H CB 0.575 30.335 29.762 -0.004 0.000 1.697 285 H HN 0.931 nan 8.280 nan 0.000 0.606 286 T N -1.873 112.685 114.554 0.006 0.000 3.129 286 T HA 0.367 4.788 4.350 0.120 0.000 0.251 286 T C 1.171 175.807 174.700 -0.107 0.000 1.117 286 T CA 0.053 62.133 62.100 -0.034 0.000 1.034 286 T CB 0.033 68.869 68.868 -0.052 0.000 0.968 286 T HN 0.283 nan 8.240 nan 0.000 0.526 287 A N 1.364 124.096 122.820 -0.148 0.000 2.386 287 A HA 0.504 4.896 4.320 0.120 0.000 0.246 287 A C 0.086 177.596 177.584 -0.123 0.000 1.089 287 A CA -0.490 51.382 52.037 -0.275 0.000 0.790 287 A CB 0.240 19.018 19.000 -0.371 0.000 1.042 287 A HN 0.604 nan 8.150 nan 0.000 0.497 288 Q N 0.453 120.159 119.800 -0.157 0.000 2.303 288 Q HA 0.385 4.796 4.340 0.120 0.000 0.267 288 Q C -1.207 174.734 176.000 -0.097 0.000 1.011 288 Q CA -0.330 55.441 55.803 -0.052 0.000 0.740 288 Q CB 2.008 30.740 28.738 -0.010 0.000 1.250 288 Q HN 0.706 nan 8.270 nan 0.000 0.458 289 T N 1.703 116.247 114.554 -0.017 0.000 2.875 289 T HA 0.356 4.778 4.350 0.120 0.000 0.284 289 T C -0.427 174.346 174.700 0.121 0.000 0.995 289 T CA -0.490 61.562 62.100 -0.080 0.000 1.060 289 T CB 0.588 69.496 68.868 0.067 0.000 0.967 289 T HN 0.407 nan 8.240 nan 0.000 0.476 290 H N 0.104 119.174 119.070 0.001 0.000 2.502 290 H HA 0.618 5.245 4.556 0.119 0.000 0.338 290 H C 0.449 175.817 175.328 0.066 0.000 1.155 290 H CA -1.378 54.685 56.048 0.024 0.000 1.237 290 H CB 1.031 30.796 29.762 0.004 0.000 1.534 290 H HN 0.790 nan 8.280 nan 0.000 0.523 291 A N 3.110 126.041 122.820 0.185 0.000 2.492 291 A HA 0.150 4.541 4.320 0.120 0.000 0.236 291 A C -1.983 175.681 177.584 0.133 0.000 1.078 291 A CA -0.974 51.142 52.037 0.132 0.000 0.773 291 A CB -0.402 18.649 19.000 0.085 0.000 1.023 291 A HN 0.533 nan 8.150 nan 0.000 0.504 292 P HA 0.351 nan 4.420 nan 0.000 0.277 292 P C -0.837 176.512 177.300 0.081 0.000 1.240 292 P CA -0.139 63.024 63.100 0.106 0.000 0.798 292 P CB 0.986 32.742 31.700 0.094 0.000 0.979 293 E N 0.644 120.890 120.200 0.077 0.000 2.288 293 E HA 0.341 4.763 4.350 0.120 0.000 0.268 293 E C -0.529 176.103 176.600 0.054 0.000 0.885 293 E CA -0.985 55.451 56.400 0.059 0.000 0.767 293 E CB 2.182 31.915 29.700 0.056 0.000 1.220 293 E HN 0.285 nan 8.360 nan 0.000 0.427 294 K N 2.042 122.468 120.400 0.043 0.000 2.270 294 K HA 0.184 4.576 4.320 0.120 0.000 0.276 294 K C -0.130 176.493 176.600 0.038 0.000 1.023 294 K CA -0.367 55.944 56.287 0.040 0.000 0.955 294 K CB 0.709 33.229 32.500 0.033 0.000 0.975 294 K HN 0.320 nan 8.250 nan 0.000 0.471 295 Q N 0.166 119.990 119.800 0.040 0.000 2.378 295 Q HA 0.137 4.548 4.340 0.120 0.000 0.276 295 Q C 1.223 177.243 176.000 0.033 0.000 1.083 295 Q CA -0.315 55.511 55.803 0.038 0.000 0.856 295 Q CB 1.579 30.345 28.738 0.047 0.000 1.383 295 Q HN 0.803 nan 8.270 nan 0.000 0.458 296 S N 1.079 116.797 115.700 0.029 0.000 2.372 296 S HA -0.247 4.295 4.470 0.120 0.000 0.227 296 S C 0.946 175.563 174.600 0.027 0.000 1.044 296 S CA 2.015 60.230 58.200 0.025 0.000 1.050 296 S CB -0.640 62.574 63.200 0.023 0.000 0.901 296 S HN 0.760 nan 8.310 nan 0.000 0.447 297 N N 1.298 120.017 118.700 0.032 0.000 2.530 297 N HA 0.154 4.966 4.740 0.120 0.000 0.216 297 N C 0.123 175.654 175.510 0.035 0.000 1.315 297 N CA 0.614 53.684 53.050 0.033 0.000 0.858 297 N CB -0.842 37.668 38.487 0.039 0.000 1.138 297 N HN 0.350 nan 8.380 nan 0.000 0.473 298 S N -2.540 113.179 115.700 0.032 0.000 3.225 298 S HA -0.245 4.297 4.470 0.120 0.000 0.308 298 S C 0.574 175.196 174.600 0.037 0.000 1.270 298 S CA 1.460 59.679 58.200 0.032 0.000 1.011 298 S CB -2.470 60.746 63.200 0.028 0.000 1.138 298 S HN 0.924 nan 8.310 nan 0.000 0.661 299 T N -0.765 113.815 114.554 0.043 0.000 2.897 299 T HA 0.791 5.213 4.350 0.120 0.000 0.278 299 T C 0.183 174.914 174.700 0.052 0.000 0.981 299 T CA -1.058 61.072 62.100 0.050 0.000 0.973 299 T CB 1.131 70.034 68.868 0.057 0.000 1.092 299 T HN 0.244 nan 8.240 nan 0.000 0.543 300 L N -0.037 121.220 121.223 0.056 0.000 2.304 300 L HA 0.748 5.160 4.340 0.120 0.000 0.268 300 L C 0.168 177.082 176.870 0.073 0.000 1.010 300 L CA -1.375 53.501 54.840 0.061 0.000 0.813 300 L CB 1.885 43.978 42.059 0.057 0.000 1.315 300 L HN 0.739 nan 8.230 nan 0.000 0.445 301 R N 0.176 120.728 120.500 0.085 0.000 2.548 301 R HA 0.544 4.956 4.340 0.120 0.000 0.280 301 R C -1.763 174.615 176.300 0.131 0.000 1.061 301 R CA -0.220 55.945 56.100 0.109 0.000 0.915 301 R CB 2.167 32.531 30.300 0.106 0.000 1.210 301 R HN 0.692 nan 8.270 nan 0.000 0.442 302 S N 2.238 118.042 115.700 0.174 0.000 2.500 302 S HA 0.574 5.116 4.470 0.120 0.000 0.301 302 S C -1.178 173.564 174.600 0.235 0.000 1.092 302 S CA -0.625 57.714 58.200 0.231 0.000 1.030 302 S CB 2.092 65.485 63.200 0.323 0.000 1.031 302 S HN 0.330 nan 8.310 nan 0.000 0.483 303 V N 2.203 122.170 119.914 0.088 0.000 2.540 303 V HA 0.712 4.904 4.120 0.120 0.000 0.302 303 V C -0.170 175.637 176.094 -0.478 0.000 1.035 303 V CA -0.535 61.705 62.300 -0.099 0.000 0.873 303 V CB 1.907 33.697 31.823 -0.055 0.000 0.992 303 V HN 0.783 nan 8.190 nan 0.000 0.428 304 S N 3.289 118.646 115.700 -0.571 0.000 2.521 304 S HA 0.621 5.163 4.470 0.120 0.000 0.295 304 S C -0.970 173.460 174.600 -0.282 0.000 1.098 304 S CA -0.623 57.191 58.200 -0.644 0.000 0.999 304 S CB 1.355 63.849 63.200 -1.176 0.000 1.034 304 S HN 0.811 nan 8.310 nan 0.000 0.483 305 E N 2.656 122.616 120.200 -0.401 0.000 2.185 305 E HA 0.328 4.749 4.350 0.120 0.000 0.261 305 E C -1.395 174.826 176.600 -0.632 0.000 0.879 305 E CA -0.724 55.429 56.400 -0.413 0.000 0.756 305 E CB 1.850 31.388 29.700 -0.271 0.000 1.152 305 E HN 0.360 nan 8.360 nan 0.000 0.416 306 L N 6.072 126.706 121.223 -0.981 0.000 2.268 306 L HA 0.319 4.731 4.340 0.120 0.000 0.289 306 L C -2.416 174.147 176.870 -0.512 0.000 1.064 306 L CA -2.086 52.164 54.840 -0.984 0.000 0.824 306 L CB 0.442 41.628 42.059 -1.455 0.000 1.202 306 L HN 0.277 nan 8.230 nan 0.000 0.433 307 P HA 0.176 nan 4.420 nan 0.000 0.271 307 P C -0.638 176.562 177.300 -0.166 0.000 1.220 307 P CA 0.045 63.010 63.100 -0.225 0.000 0.768 307 P CB 0.849 32.451 31.700 -0.162 0.000 0.848 308 I N 0.307 120.788 120.570 -0.149 0.000 3.294 308 I HA 0.644 4.886 4.170 0.120 0.000 0.311 308 I C -0.901 175.210 176.117 -0.010 0.000 1.111 308 I CA -1.608 59.667 61.300 -0.042 0.000 0.976 308 I CB 2.071 40.018 38.000 -0.087 0.000 1.260 308 I HN -0.059 nan 8.210 nan 0.000 0.474 309 V N 2.139 122.099 119.914 0.077 0.000 2.427 309 V HA 0.201 4.393 4.120 0.120 0.000 0.286 309 V C 0.754 176.908 176.094 0.101 0.000 1.034 309 V CA -0.149 62.191 62.300 0.067 0.000 0.893 309 V CB 1.063 32.933 31.823 0.079 0.000 0.982 309 V HN 0.867 nan 8.190 nan 0.000 0.452 310 E N 3.034 123.268 120.200 0.057 0.000 2.187 310 E HA -0.218 4.204 4.350 0.120 0.000 0.199 310 E C 2.024 178.713 176.600 0.147 0.000 1.004 310 E CA 1.362 57.809 56.400 0.079 0.000 0.813 310 E CB -0.082 29.637 29.700 0.032 0.000 0.736 310 E HN 0.470 nan 8.360 nan 0.000 0.468 311 R N 0.771 121.342 120.500 0.118 0.000 2.066 311 R HA -0.088 4.324 4.340 0.120 0.000 0.232 311 R C 1.644 178.034 176.300 0.150 0.000 1.131 311 R CA 1.256 57.422 56.100 0.110 0.000 0.955 311 R CB -0.606 29.737 30.300 0.071 0.000 0.851 311 R HN 0.298 nan 8.270 nan 0.000 0.432 312 D N -0.084 120.436 120.400 0.199 0.000 2.190 312 D HA -0.229 4.483 4.640 0.120 0.000 0.200 312 D C 1.627 178.146 176.300 0.365 0.000 0.992 312 D CA 0.766 54.916 54.000 0.250 0.000 0.854 312 D CB -0.233 40.779 40.800 0.354 0.000 0.936 312 D HN 0.372 nan 8.370 nan 0.000 0.462 313 W N 1.337 122.780 121.300 0.237 0.000 2.444 313 W HA -0.031 4.700 4.660 0.119 0.000 0.308 313 W C 1.919 178.507 176.519 0.115 0.000 1.183 313 W CA 0.365 57.837 57.345 0.211 0.000 1.340 313 W CB -0.350 29.135 29.460 0.042 0.000 1.138 313 W HN -0.075 nan 8.180 nan 0.000 0.510 314 L N 1.307 122.652 121.223 0.202 0.000 2.131 314 L HA -0.251 4.160 4.340 0.120 0.000 0.210 314 L C 1.762 178.616 176.870 -0.025 0.000 1.092 314 L CA 1.165 56.047 54.840 0.071 0.000 0.759 314 L CB -1.007 41.117 42.059 0.108 0.000 0.903 314 L HN -0.043 nan 8.230 nan 0.000 0.435 315 N N 0.356 119.056 118.700 0.000 0.000 2.521 315 N HA -0.013 4.799 4.740 0.120 0.000 0.188 315 N C 1.320 176.786 175.510 -0.073 0.000 1.146 315 N CA 0.997 54.032 53.050 -0.025 0.000 0.893 315 N CB 0.432 38.920 38.487 0.002 0.000 0.975 315 N HN 0.436 nan 8.380 nan 0.000 0.451 316 G N 0.876 109.590 108.800 -0.144 0.000 2.143 316 G HA2 -0.303 3.729 3.960 0.120 0.000 0.248 316 G HA3 -0.303 3.729 3.960 0.120 0.000 0.248 316 G C 0.027 174.833 174.900 -0.158 0.000 0.991 316 G CA -0.037 44.948 45.100 -0.190 0.000 0.689 316 G HN 0.313 nan 8.290 nan 0.000 0.522 317 K N 0.468 120.792 120.400 -0.127 0.000 2.319 317 K HA 0.410 4.802 4.320 0.120 0.000 0.265 317 K C 0.327 176.776 176.600 -0.253 0.000 1.000 317 K CA 0.325 56.493 56.287 -0.198 0.000 0.943 317 K CB 0.488 32.828 32.500 -0.266 0.000 0.950 317 K HN 0.120 nan 8.250 nan 0.000 0.485 318 T N 2.805 117.203 114.554 -0.260 0.000 2.767 318 T HA 0.322 4.744 4.350 0.120 0.000 0.288 318 T C -0.548 174.012 174.700 -0.233 0.000 0.963 318 T CA -0.420 61.596 62.100 -0.140 0.000 1.019 318 T CB 0.066 68.895 68.868 -0.065 0.000 0.923 318 T HN 0.186 nan 8.240 nan 0.000 0.468 319 F N 2.793 122.842 119.950 0.166 0.000 2.404 319 F HA 0.476 5.076 4.527 0.120 0.000 0.354 319 F C 0.673 176.627 175.800 0.257 0.000 1.122 319 F CA -0.853 57.309 58.000 0.270 0.000 1.080 319 F CB 1.193 40.411 39.000 0.363 0.000 1.131 319 F HN 0.247 nan 8.300 nan 0.000 0.471 320 K N 3.693 124.326 120.400 0.388 0.000 2.376 320 K HA 0.579 4.971 4.320 0.120 0.000 0.257 320 K C -1.428 175.307 176.600 0.226 0.000 0.939 320 K CA -0.620 55.814 56.287 0.245 0.000 0.809 320 K CB 1.392 33.966 32.500 0.123 0.000 1.121 320 K HN 0.845 nan 8.250 nan 0.000 0.425 321 c N 4.951 123.502 118.600 -0.082 0.000 2.301 321 c HA 0.530 5.172 4.570 0.120 0.000 0.323 321 c C -0.682 173.252 174.090 -0.260 0.000 1.265 321 c CA -0.809 55.196 56.329 -0.541 0.000 1.503 321 c CB -0.031 41.733 42.510 -1.244 0.000 2.195 321 c HN 0.946 nan 8.230 nan 0.000 0.477 322 K N 4.700 125.028 120.400 -0.120 0.000 2.293 322 K HA 0.624 5.016 4.320 0.120 0.000 0.267 322 K C -1.211 175.306 176.600 -0.139 0.000 1.010 322 K CA -0.419 55.830 56.287 -0.064 0.000 0.875 322 K CB 1.565 34.126 32.500 0.101 0.000 1.106 322 K HN 0.734 nan 8.250 nan 0.000 0.450 323 V N 4.969 124.749 119.914 -0.224 0.000 2.407 323 V HA 0.352 4.544 4.120 0.120 0.000 0.291 323 V C -1.448 174.476 176.094 -0.283 0.000 1.018 323 V CA -0.753 61.334 62.300 -0.355 0.000 0.842 323 V CB 1.345 32.827 31.823 -0.570 0.000 0.996 323 V HN 0.824 nan 8.190 nan 0.000 0.426 324 N N 4.478 123.047 118.700 -0.219 0.000 2.485 324 N HA 0.334 5.146 4.740 0.120 0.000 0.243 324 N C 1.030 176.455 175.510 -0.140 0.000 0.987 324 N CA 0.251 53.221 53.050 -0.133 0.000 0.940 324 N CB 1.696 40.147 38.487 -0.059 0.000 1.122 324 N HN 0.637 nan 8.380 nan 0.000 0.509 325 S N 2.236 117.854 115.700 -0.137 0.000 2.402 325 S HA -0.065 4.477 4.470 0.120 0.000 0.233 325 S C 1.573 176.168 174.600 -0.007 0.000 1.030 325 S CA 1.284 59.429 58.200 -0.091 0.000 1.003 325 S CB -0.498 62.695 63.200 -0.013 0.000 0.813 325 S HN 0.909 nan 8.310 nan 0.000 0.477 326 G N 0.393 109.208 108.800 0.025 0.000 2.284 326 G HA2 -0.262 3.770 3.960 0.120 0.000 0.247 326 G HA3 -0.262 3.770 3.960 0.120 0.000 0.247 326 G C 0.650 175.578 174.900 0.046 0.000 1.012 326 G CA 0.248 45.362 45.100 0.025 0.000 0.618 326 G HN 1.080 nan 8.290 nan 0.000 0.521 327 A N -1.083 121.787 122.820 0.084 0.000 2.545 327 A HA 0.766 5.158 4.320 0.120 0.000 0.263 327 A C 0.067 177.722 177.584 0.118 0.000 1.202 327 A CA 0.002 52.086 52.037 0.078 0.000 0.959 327 A CB 0.403 19.448 19.000 0.074 0.000 1.124 327 A HN 0.599 nan 8.150 nan 0.000 0.543 328 F N 0.034 119.959 119.950 -0.042 0.000 2.432 328 F HA 0.531 5.130 4.527 0.120 0.000 0.329 328 F C -1.466 174.310 175.800 -0.040 0.000 1.076 328 F CA -1.708 56.266 58.000 -0.045 0.000 1.018 328 F CB 1.646 40.609 39.000 -0.061 0.000 1.201 328 F HN -0.055 nan 8.300 nan 0.000 0.489 329 P HA -0.001 nan 4.420 nan 0.000 0.215 329 P C -1.019 176.295 177.300 0.024 0.000 1.153 329 P CA 1.294 64.341 63.100 -0.089 0.000 0.853 329 P CB 0.199 31.791 31.700 -0.180 0.000 0.788 330 A N -2.251 120.643 122.820 0.123 0.000 2.594 330 A HA 0.631 5.023 4.320 0.120 0.000 0.291 330 A C -2.920 174.734 177.584 0.117 0.000 1.105 330 A CA -1.626 50.469 52.037 0.097 0.000 0.694 330 A CB 0.424 19.457 19.000 0.055 0.000 1.291 330 A HN -0.201 nan 8.150 nan 0.000 0.410 331 P HA 0.417 nan 4.420 nan 0.000 0.271 331 P C -0.914 176.350 177.300 -0.059 0.000 1.216 331 P CA 0.246 63.329 63.100 -0.028 0.000 0.776 331 P CB 0.385 32.064 31.700 -0.034 0.000 0.881 332 I N 2.271 122.758 120.570 -0.139 0.000 2.441 332 I HA 0.324 4.566 4.170 0.120 0.000 0.295 332 I C 0.592 176.613 176.117 -0.161 0.000 0.994 332 I CA -0.514 60.688 61.300 -0.163 0.000 1.144 332 I CB 1.515 39.354 38.000 -0.269 0.000 1.314 332 I HN 0.262 nan 8.210 nan 0.000 0.445 333 E N 5.522 125.643 120.200 -0.133 0.000 2.299 333 E HA 0.610 5.032 4.350 0.120 0.000 0.265 333 E C -1.139 175.393 176.600 -0.113 0.000 0.911 333 E CA -1.171 55.155 56.400 -0.124 0.000 0.789 333 E CB 2.588 32.221 29.700 -0.113 0.000 1.246 333 E HN 0.221 nan 8.360 nan 0.000 0.427 334 K N 0.885 121.227 120.400 -0.097 0.000 2.543 334 K HA 0.476 4.868 4.320 0.120 0.000 0.255 334 K C -1.309 175.283 176.600 -0.013 0.000 0.934 334 K CA -0.530 55.718 56.287 -0.064 0.000 0.810 334 K CB 2.255 34.705 32.500 -0.083 0.000 1.315 334 K HN 0.446 nan 8.250 nan 0.000 0.433 335 S N 1.557 117.271 115.700 0.023 0.000 2.671 335 S HA 0.758 5.299 4.470 0.120 0.000 0.299 335 S C -0.862 173.814 174.600 0.126 0.000 1.116 335 S CA -0.761 57.491 58.200 0.086 0.000 0.912 335 S CB 1.874 65.104 63.200 0.049 0.000 1.130 335 S HN 0.602 nan 8.310 nan 0.000 0.501 336 I N 1.071 121.766 120.570 0.209 0.000 2.947 336 I HA 0.557 4.799 4.170 0.120 0.000 0.301 336 I C -1.722 174.555 176.117 0.267 0.000 1.453 336 I CA -0.002 61.442 61.300 0.240 0.000 0.984 336 I CB 1.947 40.135 38.000 0.313 0.000 1.333 336 I HN 0.881 nan 8.210 nan 0.000 0.475 337 S N 3.969 119.719 115.700 0.084 0.000 2.595 337 S HA 0.371 4.913 4.470 0.120 0.000 0.270 337 S C -1.103 173.132 174.600 -0.608 0.000 1.145 337 S CA -1.035 56.986 58.200 -0.298 0.000 0.825 337 S CB 1.525 64.624 63.200 -0.169 0.000 1.107 337 S HN 0.830 nan 8.310 nan 0.000 0.461 338 K N 1.325 120.988 120.400 -1.228 0.000 2.569 338 K HA 0.102 4.493 4.320 0.120 0.000 0.280 338 K C -2.103 174.355 176.600 -0.237 0.000 0.984 338 K CA -0.477 55.345 56.287 -0.775 0.000 1.064 338 K CB -0.392 31.651 32.500 -0.761 0.000 0.866 338 K HN 0.375 nan 8.250 nan 0.000 0.492 339 P HA -0.065 nan 4.420 nan 0.000 0.276 339 P C -0.235 177.062 177.300 -0.004 0.000 1.264 339 P CA 0.108 63.219 63.100 0.018 0.000 0.815 339 P CB 0.377 32.114 31.700 0.062 0.000 1.121 340 E N -1.554 118.669 120.200 0.038 0.000 2.467 340 E HA 0.138 4.559 4.350 0.120 0.000 0.213 340 E C 0.938 177.586 176.600 0.079 0.000 0.823 340 E CA -0.102 56.318 56.400 0.033 0.000 1.233 340 E CB 0.130 29.840 29.700 0.018 0.000 1.233 340 E HN 0.515 nan 8.360 nan 0.000 0.585 341 G N 1.582 110.467 108.800 0.141 0.000 2.474 341 G HA2 -0.032 3.999 3.960 0.120 0.000 0.233 341 G HA3 -0.032 3.999 3.960 0.120 0.000 0.233 341 G C 0.093 175.131 174.900 0.230 0.000 1.278 341 G CA -0.005 45.216 45.100 0.203 0.000 0.861 341 G HN -0.072 nan 8.290 nan 0.000 0.567 342 T N 4.267 118.919 114.554 0.164 0.000 2.765 342 T HA 0.253 4.675 4.350 0.120 0.000 0.284 342 T C -1.794 173.061 174.700 0.258 0.000 0.946 342 T CA -0.258 61.933 62.100 0.152 0.000 1.185 342 T CB 0.674 69.586 68.868 0.074 0.000 0.887 342 T HN 0.317 nan 8.240 nan 0.000 0.532 343 P HA 0.351 nan 4.420 nan 0.000 0.272 343 P C -0.184 177.280 177.300 0.273 0.000 1.223 343 P CA -0.495 62.785 63.100 0.299 0.000 0.784 343 P CB 0.623 32.437 31.700 0.189 0.000 0.923 344 R N 1.397 122.106 120.500 0.349 0.000 2.531 344 R HA 0.477 4.888 4.340 0.120 0.000 0.293 344 R C -0.273 176.172 176.300 0.243 0.000 1.124 344 R CA -0.512 55.738 56.100 0.249 0.000 0.945 344 R CB 1.135 31.566 30.300 0.218 0.000 1.195 344 R HN 0.718 nan 8.270 nan 0.000 0.433 345 G N 4.341 113.250 108.800 0.181 0.000 2.527 345 G HA2 0.304 4.336 3.960 0.120 0.000 0.248 345 G HA3 0.304 4.336 3.960 0.120 0.000 0.248 345 G C -2.288 172.625 174.900 0.022 0.000 1.231 345 G CA -0.696 44.471 45.100 0.112 0.000 0.838 345 G HN 0.395 nan 8.290 nan 0.000 0.570 346 P HA 0.284 nan 4.420 nan 0.000 0.281 346 P C -0.963 176.291 177.300 -0.077 0.000 1.281 346 P CA -0.566 62.529 63.100 -0.008 0.000 0.811 346 P CB 1.645 33.319 31.700 -0.043 0.000 1.154 347 Q N -0.376 119.361 119.800 -0.105 0.000 2.282 347 Q HA 0.512 4.924 4.340 0.120 0.000 0.260 347 Q C -0.928 174.816 176.000 -0.426 0.000 0.964 347 Q CA -0.841 54.793 55.803 -0.281 0.000 0.880 347 Q CB 1.822 30.389 28.738 -0.286 0.000 1.286 347 Q HN 0.152 nan 8.270 nan 0.000 0.445 348 V N 3.234 122.827 119.914 -0.535 0.000 2.409 348 V HA 0.442 4.633 4.120 0.120 0.000 0.291 348 V C -1.275 174.511 176.094 -0.515 0.000 1.020 348 V CA -0.786 61.254 62.300 -0.432 0.000 0.848 348 V CB 0.505 32.167 31.823 -0.269 0.000 0.990 348 V HN 0.625 nan 8.190 nan 0.000 0.430 349 Y N 1.850 122.128 120.300 -0.037 0.000 2.425 349 Y HA 0.670 5.299 4.550 0.130 0.000 0.344 349 Y C 0.582 176.501 175.900 0.032 0.000 0.969 349 Y CA -0.981 57.121 58.100 0.003 0.000 1.052 349 Y CB 2.328 40.795 38.460 0.011 0.000 1.215 349 Y HN 0.705 nan 8.280 nan 0.000 0.451 350 T N 0.610 115.309 114.554 0.242 0.000 2.888 350 T HA 0.850 5.272 4.350 0.120 0.000 0.284 350 T C -0.518 174.320 174.700 0.230 0.000 1.017 350 T CA -0.832 61.419 62.100 0.252 0.000 1.022 350 T CB 1.142 70.180 68.868 0.284 0.000 1.013 350 T HN 0.568 nan 8.240 nan 0.000 0.465 351 M N 2.070 121.792 119.600 0.203 0.000 2.393 351 M HA 0.634 5.186 4.480 0.120 0.000 0.299 351 M C 0.096 176.382 176.300 -0.024 0.000 1.103 351 M CA -1.006 54.355 55.300 0.102 0.000 0.910 351 M CB 2.455 35.109 32.600 0.090 0.000 1.659 351 M HN 0.959 nan 8.290 nan 0.000 0.445 352 A N 2.757 125.528 122.820 -0.082 0.000 2.327 352 A HA 0.684 5.075 4.320 0.120 0.000 0.255 352 A C -2.519 174.793 177.584 -0.453 0.000 1.099 352 A CA -1.150 50.659 52.037 -0.380 0.000 0.801 352 A CB -0.625 18.278 19.000 -0.161 0.000 1.062 352 A HN 0.479 nan 8.150 nan 0.000 0.496 353 P HA 0.190 nan 4.420 nan 0.000 0.268 353 P C -2.370 174.742 177.300 -0.313 0.000 1.204 353 P CA -0.607 62.172 63.100 -0.536 0.000 0.768 353 P CB -0.070 31.202 31.700 -0.713 0.000 0.842 354 P HA -0.024 nan 4.420 nan 0.000 0.268 354 P C 0.876 178.104 177.300 -0.119 0.000 1.205 354 P CA -0.026 62.995 63.100 -0.132 0.000 0.771 354 P CB 0.957 32.594 31.700 -0.104 0.000 0.858 355 K N 2.139 122.494 120.400 -0.076 0.000 2.077 355 K HA -0.266 4.126 4.320 0.120 0.000 0.213 355 K C 1.513 178.082 176.600 -0.052 0.000 1.051 355 K CA 1.992 58.249 56.287 -0.050 0.000 0.929 355 K CB -0.101 32.386 32.500 -0.021 0.000 0.715 355 K HN 0.273 nan 8.250 nan 0.000 0.451 356 E N 0.543 120.712 120.200 -0.052 0.000 2.160 356 E HA -0.183 4.239 4.350 0.120 0.000 0.195 356 E C 1.653 178.218 176.600 -0.058 0.000 0.991 356 E CA 1.254 57.626 56.400 -0.047 0.000 0.810 356 E CB -0.001 29.673 29.700 -0.043 0.000 0.742 356 E HN 0.434 nan 8.360 nan 0.000 0.466 357 E N -0.511 119.639 120.200 -0.083 0.000 2.268 357 E HA -0.147 4.275 4.350 0.120 0.000 0.195 357 E C 1.357 177.902 176.600 -0.092 0.000 0.995 357 E CA 0.542 56.884 56.400 -0.096 0.000 0.836 357 E CB 0.070 29.690 29.700 -0.133 0.000 0.763 357 E HN 0.148 nan 8.360 nan 0.000 0.491 358 M N 0.791 120.338 119.600 -0.088 0.000 2.435 358 M HA -0.118 4.434 4.480 0.120 0.000 0.262 358 M C 2.199 178.478 176.300 -0.035 0.000 1.065 358 M CA 1.601 56.863 55.300 -0.064 0.000 1.076 358 M CB -1.226 31.349 32.600 -0.043 0.000 1.403 358 M HN 0.209 nan 8.290 nan 0.000 0.454 359 T N -2.597 111.937 114.554 -0.035 0.000 3.055 359 T HA -0.005 4.417 4.350 0.120 0.000 0.265 359 T C 1.035 175.720 174.700 -0.025 0.000 1.111 359 T CA 0.291 62.377 62.100 -0.023 0.000 1.118 359 T CB 0.080 68.935 68.868 -0.022 0.000 0.909 359 T HN 0.243 nan 8.240 nan 0.000 0.501 360 Q N 1.697 121.475 119.800 -0.037 0.000 2.318 360 Q HA 0.368 4.780 4.340 0.120 0.000 0.222 360 Q C 1.561 177.544 176.000 -0.029 0.000 1.003 360 Q CA 0.260 56.041 55.803 -0.036 0.000 0.936 360 Q CB 1.341 30.048 28.738 -0.052 0.000 1.204 360 Q HN 0.487 nan 8.270 nan 0.000 0.524 361 S N -0.554 115.132 115.700 -0.025 0.000 2.478 361 S HA 0.043 4.585 4.470 0.120 0.000 0.222 361 S C 0.377 174.965 174.600 -0.020 0.000 1.008 361 S CA 0.196 58.387 58.200 -0.014 0.000 0.928 361 S CB 0.396 63.590 63.200 -0.010 0.000 0.781 361 S HN 0.488 nan 8.310 nan 0.000 0.518 362 Q N 1.211 120.988 119.800 -0.038 0.000 2.353 362 Q HA 0.649 5.061 4.340 0.120 0.000 0.268 362 Q C -1.022 174.924 176.000 -0.091 0.000 1.045 362 Q CA -0.853 54.918 55.803 -0.053 0.000 0.811 362 Q CB 2.582 31.291 28.738 -0.050 0.000 1.305 362 Q HN 0.366 nan 8.270 nan 0.000 0.447 363 V N -1.419 118.419 119.914 -0.128 0.000 3.126 363 V HA 0.763 4.954 4.120 0.120 0.000 0.314 363 V C -0.490 175.446 176.094 -0.262 0.000 1.138 363 V CA -0.817 61.359 62.300 -0.206 0.000 1.034 363 V CB 2.165 33.823 31.823 -0.274 0.000 1.075 363 V HN 0.673 nan 8.190 nan 0.000 0.442 364 S N 1.906 117.418 115.700 -0.314 0.000 2.454 364 S HA 0.739 5.281 4.470 0.120 0.000 0.306 364 S C -0.476 173.853 174.600 -0.451 0.000 1.100 364 S CA -0.405 57.600 58.200 -0.325 0.000 1.087 364 S CB 1.074 64.144 63.200 -0.216 0.000 1.019 364 S HN 0.650 nan 8.310 nan 0.000 0.480 365 I N 2.773 123.019 120.570 -0.541 0.000 2.339 365 I HA 0.314 4.556 4.170 0.120 0.000 0.290 365 I C -0.070 175.835 176.117 -0.355 0.000 0.994 365 I CA -0.316 60.613 61.300 -0.619 0.000 1.191 365 I CB 1.619 39.029 38.000 -0.983 0.000 1.343 365 I HN 0.438 nan 8.210 nan 0.000 0.458 366 T N 4.876 119.403 114.554 -0.044 0.000 2.859 366 T HA 0.283 4.705 4.350 0.120 0.000 0.281 366 T C -0.780 174.204 174.700 0.475 0.000 1.005 366 T CA -0.361 61.882 62.100 0.238 0.000 1.025 366 T CB 1.552 70.532 68.868 0.186 0.000 0.977 366 T HN 0.625 nan 8.240 nan 0.000 0.458 367 c N 5.793 124.713 118.600 0.534 0.000 2.322 367 c HA 0.720 5.362 4.570 0.120 0.000 0.324 367 c C -0.078 174.086 174.090 0.123 0.000 1.249 367 c CA -0.890 55.605 56.329 0.277 0.000 1.453 367 c CB -0.499 41.991 42.510 -0.032 0.000 2.145 367 c HN 1.018 nan 8.230 nan 0.000 0.466 368 M N 6.530 126.152 119.600 0.038 0.000 2.180 368 M HA 0.620 5.172 4.480 0.120 0.000 0.350 368 M C -1.376 174.848 176.300 -0.127 0.000 1.125 368 M CA -0.145 55.033 55.300 -0.204 0.000 1.031 368 M CB 0.915 33.427 32.600 -0.146 0.000 1.623 368 M HN 0.519 nan 8.290 nan 0.000 0.451 369 V N 6.234 126.070 119.914 -0.129 0.000 2.349 369 V HA 0.480 4.672 4.120 0.120 0.000 0.284 369 V C -0.721 175.479 176.094 0.177 0.000 1.014 369 V CA -0.661 61.609 62.300 -0.051 0.000 0.826 369 V CB 1.213 32.952 31.823 -0.141 0.000 1.009 369 V HN 0.894 nan 8.190 nan 0.000 0.431 370 K N 2.196 122.697 120.400 0.168 0.000 2.443 370 K HA 0.867 5.259 4.320 0.120 0.000 0.251 370 K C 0.457 177.194 176.600 0.229 0.000 0.972 370 K CA -0.402 56.044 56.287 0.264 0.000 0.833 370 K CB 2.199 34.779 32.500 0.134 0.000 1.317 370 K HN 0.955 nan 8.250 nan 0.000 0.441 371 G N 1.093 109.999 108.800 0.176 0.000 2.212 371 G HA2 -0.221 3.811 3.960 0.120 0.000 0.255 371 G HA3 -0.221 3.811 3.960 0.120 0.000 0.255 371 G C -0.532 174.463 174.900 0.158 0.000 1.062 371 G CA 0.456 45.623 45.100 0.112 0.000 0.815 371 G HN 0.656 nan 8.290 nan 0.000 0.497 372 F N -1.590 118.393 119.950 0.055 0.000 2.523 372 F HA 0.926 5.519 4.527 0.110 0.000 0.329 372 F C -0.410 175.530 175.800 0.233 0.000 1.061 372 F CA -2.888 55.090 58.000 -0.037 0.000 0.967 372 F CB 1.486 40.230 39.000 -0.427 0.000 1.218 372 F HN 0.259 nan 8.300 nan 0.000 0.480 373 Y N 1.786 122.282 120.300 0.326 0.000 2.465 373 Y HA 0.394 5.015 4.550 0.117 0.000 0.323 373 Y C -2.932 173.239 175.900 0.450 0.000 1.191 373 Y CA -1.971 56.343 58.100 0.356 0.000 1.082 373 Y CB 2.063 40.662 38.460 0.232 0.000 1.334 373 Y HN 0.575 nan 8.280 nan 0.000 0.449 374 P HA 0.175 nan 4.420 nan 0.000 0.275 374 P C -2.538 174.609 177.300 -0.254 0.000 1.270 374 P CA -1.027 61.453 63.100 -1.033 0.000 0.791 374 P CB 0.550 31.872 31.700 -0.629 0.000 1.089 375 P HA 0.102 nan 4.420 nan 0.000 0.255 375 P C -0.591 176.693 177.300 -0.028 0.000 1.427 375 P CA 0.386 63.289 63.100 -0.328 0.000 0.863 375 P CB -0.071 30.912 31.700 -1.195 0.000 1.444 376 D N 1.185 121.594 120.400 0.015 0.000 2.313 376 D HA 0.368 5.080 4.640 0.120 0.000 0.239 376 D C 0.300 176.643 176.300 0.071 0.000 1.142 376 D CA 0.095 54.102 54.000 0.011 0.000 0.847 376 D CB 1.628 42.413 40.800 -0.025 0.000 1.082 376 D HN 0.197 nan 8.370 nan 0.000 0.480 377 I N 1.489 122.085 120.570 0.044 0.000 3.181 377 I HA 0.433 4.675 4.170 0.120 0.000 0.311 377 I C -2.170 173.977 176.117 0.050 0.000 1.287 377 I CA -0.996 60.312 61.300 0.014 0.000 0.958 377 I CB 2.534 40.399 38.000 -0.226 0.000 1.294 377 I HN 0.187 nan 8.210 nan 0.000 0.467 378 Y N 2.510 122.748 120.300 -0.103 0.000 2.396 378 Y HA 0.654 5.279 4.550 0.126 0.000 0.332 378 Y C -1.539 174.295 175.900 -0.110 0.000 1.034 378 Y CA -0.307 57.745 58.100 -0.080 0.000 1.057 378 Y CB 2.097 40.520 38.460 -0.063 0.000 1.220 378 Y HN 0.477 nan 8.280 nan 0.000 0.440 379 T N 6.459 120.476 114.554 -0.895 0.000 2.921 379 T HA 0.530 4.952 4.350 0.120 0.000 0.297 379 T C -1.333 172.886 174.700 -0.802 0.000 1.013 379 T CA -0.884 60.798 62.100 -0.698 0.000 0.990 379 T CB 1.674 70.296 68.868 -0.410 0.000 1.023 379 T HN 0.706 nan 8.240 nan 0.000 0.447 380 E N 1.391 121.148 120.200 -0.739 0.000 2.429 380 E HA 0.593 5.014 4.350 0.120 0.000 0.276 380 E C -1.692 174.442 176.600 -0.777 0.000 0.953 380 E CA -1.199 54.736 56.400 -0.775 0.000 0.787 380 E CB 1.583 31.105 29.700 -0.296 0.000 1.307 380 E HN 0.505 nan 8.360 nan 0.000 0.458 381 W N 0.749 121.567 121.300 -0.803 0.000 2.627 381 W HA 0.511 5.223 4.660 0.087 0.000 0.339 381 W C -0.240 176.197 176.519 -0.136 0.000 1.058 381 W CA -0.520 56.603 57.345 -0.370 0.000 1.223 381 W CB 2.166 31.441 29.460 -0.307 0.000 1.389 381 W HN 0.318 nan 8.180 nan 0.000 0.541 382 K N 2.588 123.156 120.400 0.280 0.000 2.443 382 K HA 0.710 5.102 4.320 0.120 0.000 0.251 382 K C -1.251 175.484 176.600 0.225 0.000 0.972 382 K CA -1.228 55.171 56.287 0.186 0.000 0.833 382 K CB 2.708 35.254 32.500 0.077 0.000 1.317 382 K HN 0.451 nan 8.250 nan 0.000 0.441 383 M N 2.650 122.304 119.600 0.090 0.000 2.213 383 M HA 0.278 4.830 4.480 0.120 0.000 0.286 383 M C -1.172 175.070 176.300 -0.098 0.000 1.008 383 M CA -0.209 55.041 55.300 -0.084 0.000 0.937 383 M CB 1.134 33.652 32.600 -0.137 0.000 1.600 383 M HN 0.646 nan 8.290 nan 0.000 0.450 384 N N 3.452 122.072 118.700 -0.134 0.000 2.727 384 N HA -0.189 4.622 4.740 0.120 0.000 0.249 384 N C 0.659 176.143 175.510 -0.043 0.000 1.048 384 N CA 1.632 54.627 53.050 -0.092 0.000 0.714 384 N CB -1.510 36.916 38.487 -0.102 0.000 0.959 384 N HN 1.234 nan 8.380 nan 0.000 0.544 385 G N -1.473 107.313 108.800 -0.023 0.000 2.212 385 G HA2 -0.344 3.688 3.960 0.120 0.000 0.266 385 G HA3 -0.344 3.688 3.960 0.120 0.000 0.266 385 G C -0.152 174.750 174.900 0.002 0.000 0.978 385 G CA 0.558 45.652 45.100 -0.010 0.000 0.632 385 G HN 0.440 nan 8.290 nan 0.000 0.537 386 Q N 1.372 121.177 119.800 0.008 0.000 2.303 386 Q HA 0.386 4.798 4.340 0.120 0.000 0.257 386 Q C -2.236 173.800 176.000 0.060 0.000 0.941 386 Q CA -1.990 53.828 55.803 0.026 0.000 0.931 386 Q CB 1.978 30.728 28.738 0.020 0.000 1.215 386 Q HN 0.369 nan 8.270 nan 0.000 0.437 387 P HA -0.052 nan 4.420 nan 0.000 0.267 387 P C -0.476 176.912 177.300 0.147 0.000 1.200 387 P CA 0.095 63.259 63.100 0.106 0.000 0.772 387 P CB 0.878 32.639 31.700 0.102 0.000 0.855 388 Q N 1.728 121.658 119.800 0.218 0.000 2.301 388 Q HA 0.222 4.634 4.340 0.120 0.000 0.267 388 Q C 0.944 177.158 176.000 0.356 0.000 1.035 388 Q CA -0.674 55.287 55.803 0.263 0.000 0.856 388 Q CB 1.793 30.706 28.738 0.291 0.000 1.337 388 Q HN 0.438 nan 8.270 nan 0.000 0.450 389 E N 0.708 121.045 120.200 0.229 0.000 2.166 389 E HA -0.019 4.402 4.350 0.120 0.000 0.192 389 E C 0.116 176.758 176.600 0.070 0.000 0.967 389 E CA 0.355 56.840 56.400 0.140 0.000 0.840 389 E CB 0.258 29.998 29.700 0.067 0.000 0.795 389 E HN 0.582 nan 8.360 nan 0.000 0.470 390 N N 0.522 119.288 118.700 0.110 0.000 3.050 390 N HA 0.043 4.855 4.740 0.120 0.000 0.289 390 N C -1.219 174.350 175.510 0.099 0.000 1.209 390 N CA -0.141 52.937 53.050 0.047 0.000 1.154 390 N CB -0.179 38.327 38.487 0.032 0.000 1.444 390 N HN -0.005 nan 8.380 nan 0.000 0.529 391 Y N -0.576 119.740 120.300 0.027 0.000 2.638 391 Y HA 0.599 5.220 4.550 0.118 0.000 0.335 391 Y C -1.813 174.128 175.900 0.069 0.000 1.155 391 Y CA -1.247 56.879 58.100 0.042 0.000 1.046 391 Y CB 1.062 39.621 38.460 0.164 0.000 1.303 391 Y HN -0.195 nan 8.280 nan 0.000 0.460 392 K N 2.000 122.487 120.400 0.144 0.000 2.527 392 K HA 0.406 4.798 4.320 0.120 0.000 0.260 392 K C -1.816 174.916 176.600 0.221 0.000 0.937 392 K CA -0.898 55.408 56.287 0.032 0.000 0.826 392 K CB 2.299 34.794 32.500 -0.008 0.000 1.359 392 K HN 0.868 nan 8.250 nan 0.000 0.434 393 N N 0.980 119.774 118.700 0.157 0.000 2.405 393 N HA 0.293 5.105 4.740 0.120 0.000 0.299 393 N C -0.353 175.216 175.510 0.098 0.000 1.075 393 N CA -0.345 52.799 53.050 0.156 0.000 0.884 393 N CB 1.771 40.325 38.487 0.111 0.000 1.194 393 N HN 0.594 nan 8.380 nan 0.000 0.491 394 T N -1.448 113.176 114.554 0.116 0.000 2.882 394 T HA 0.495 4.917 4.350 0.120 0.000 0.287 394 T C -2.467 172.267 174.700 0.056 0.000 1.014 394 T CA -1.445 60.705 62.100 0.084 0.000 1.049 394 T CB 0.840 69.777 68.868 0.115 0.000 1.001 394 T HN 0.154 nan 8.240 nan 0.000 0.525 395 P HA 0.317 nan 4.420 nan 0.000 0.272 395 P C -2.562 174.749 177.300 0.018 0.000 1.223 395 P CA -1.369 61.744 63.100 0.022 0.000 0.784 395 P CB -0.660 31.047 31.700 0.012 0.000 0.923 396 P HA 0.077 nan 4.420 nan 0.000 0.264 396 P C -0.585 176.746 177.300 0.051 0.000 1.193 396 P CA 0.610 63.770 63.100 0.099 0.000 0.763 396 P CB 0.203 31.944 31.700 0.068 0.000 0.810 397 T N 3.786 118.232 114.554 -0.181 0.000 2.823 397 T HA 0.435 4.857 4.350 0.120 0.000 0.279 397 T C 0.009 174.567 174.700 -0.237 0.000 0.998 397 T CA -0.481 61.448 62.100 -0.285 0.000 0.994 397 T CB 0.643 69.100 68.868 -0.684 0.000 0.960 397 T HN 0.254 nan 8.240 nan 0.000 0.448 398 M N 3.892 123.387 119.600 -0.174 0.000 2.246 398 M HA 0.195 4.746 4.480 0.120 0.000 0.350 398 M C -0.138 176.117 176.300 -0.075 0.000 1.406 398 M CA -0.013 55.061 55.300 -0.378 0.000 1.089 398 M CB -0.104 32.343 32.600 -0.255 0.000 1.782 398 M HN 0.410 nan 8.290 nan 0.000 0.457 399 D N 1.960 122.322 120.400 -0.062 0.000 2.437 399 D HA 0.301 5.013 4.640 0.120 0.000 0.259 399 D C 0.689 176.979 176.300 -0.017 0.000 1.118 399 D CA 0.273 54.329 54.000 0.092 0.000 1.017 399 D CB 1.540 42.408 40.800 0.113 0.000 1.120 399 D HN 0.785 nan 8.370 nan 0.000 0.541 400 T N -1.855 112.694 114.554 -0.009 0.000 2.929 400 T HA -0.186 4.236 4.350 0.120 0.000 0.271 400 T C 0.959 175.634 174.700 -0.042 0.000 1.085 400 T CA 1.171 63.255 62.100 -0.026 0.000 1.125 400 T CB -0.098 68.756 68.868 -0.023 0.000 0.874 400 T HN 0.451 nan 8.240 nan 0.000 0.494 401 D N 0.698 121.070 120.400 -0.048 0.000 2.339 401 D HA 0.247 4.959 4.640 0.120 0.000 0.217 401 D C 1.650 177.905 176.300 -0.075 0.000 1.050 401 D CA 0.571 54.540 54.000 -0.051 0.000 0.856 401 D CB -0.472 40.305 40.800 -0.038 0.000 0.922 401 D HN 0.572 nan 8.370 nan 0.000 0.518 402 G N 0.182 108.918 108.800 -0.108 0.000 2.254 402 G HA2 -0.281 3.750 3.960 0.120 0.000 0.225 402 G HA3 -0.281 3.750 3.960 0.120 0.000 0.225 402 G C 0.519 175.295 174.900 -0.207 0.000 1.003 402 G CA 0.383 45.391 45.100 -0.154 0.000 0.622 402 G HN 0.808 nan 8.290 nan 0.000 0.507 403 S N -0.427 115.182 115.700 -0.151 0.000 2.686 403 S HA 0.790 5.332 4.470 0.120 0.000 0.270 403 S C -0.128 174.290 174.600 -0.305 0.000 1.194 403 S CA -0.549 57.583 58.200 -0.114 0.000 0.990 403 S CB 1.351 64.538 63.200 -0.021 0.000 1.029 403 S HN 0.488 nan 8.310 nan 0.000 0.560 404 Y N 0.179 120.244 120.300 -0.392 0.000 2.528 404 Y HA 0.695 5.315 4.550 0.116 0.000 0.335 404 Y C -0.092 175.398 175.900 -0.683 0.000 1.093 404 Y CA -1.047 56.681 58.100 -0.621 0.000 1.134 404 Y CB 1.553 39.431 38.460 -0.969 0.000 1.253 404 Y HN 0.806 nan 8.280 nan 0.000 0.478 405 F N 1.096 120.947 119.950 -0.164 0.000 2.664 405 F HA 0.906 5.506 4.527 0.122 0.000 0.317 405 F C -2.094 173.865 175.800 0.264 0.000 1.108 405 F CA -1.564 56.509 58.000 0.121 0.000 0.957 405 F CB 1.472 40.499 39.000 0.046 0.000 1.365 405 F HN 0.313 nan 8.300 nan 0.000 0.475 406 L N -0.303 121.098 121.223 0.297 0.000 2.775 406 L HA 0.686 5.098 4.340 0.120 0.000 0.263 406 L C -2.423 174.529 176.870 0.138 0.000 1.017 406 L CA -1.450 53.486 54.840 0.159 0.000 0.891 406 L CB 1.188 43.343 42.059 0.161 0.000 1.482 406 L HN 0.745 nan 8.230 nan 0.000 0.410 407 Y N -0.321 120.093 120.300 0.191 0.000 2.485 407 Y HA 0.794 5.341 4.550 -0.005 0.000 0.345 407 Y C 0.144 176.142 175.900 0.163 0.000 0.998 407 Y CA -0.492 57.721 58.100 0.189 0.000 1.059 407 Y CB 2.490 41.065 38.460 0.192 0.000 1.234 407 Y HN 0.797 nan 8.280 nan 0.000 0.461 408 S N 3.146 119.057 115.700 0.351 0.000 2.552 408 S HA 0.459 5.000 4.470 0.120 0.000 0.314 408 S C -1.207 173.717 174.600 0.540 0.000 1.099 408 S CA -0.822 57.612 58.200 0.390 0.000 1.070 408 S CB 0.417 63.769 63.200 0.254 0.000 0.998 408 S HN 0.646 nan 8.310 nan 0.000 0.474 409 K N 4.633 125.260 120.400 0.378 0.000 2.307 409 K HA 0.516 4.908 4.320 0.120 0.000 0.263 409 K C -1.236 175.374 176.600 0.017 0.000 0.973 409 K CA -0.838 55.548 56.287 0.164 0.000 0.846 409 K CB 0.968 33.511 32.500 0.072 0.000 1.100 409 K HN 0.557 nan 8.250 nan 0.000 0.438 410 L N 4.212 125.198 121.223 -0.394 0.000 2.275 410 L HA 0.404 4.816 4.340 0.120 0.000 0.288 410 L C -1.003 175.660 176.870 -0.345 0.000 1.046 410 L CA -0.096 54.446 54.840 -0.497 0.000 0.805 410 L CB 1.013 42.343 42.059 -1.215 0.000 1.193 410 L HN 0.647 nan 8.230 nan 0.000 0.426 411 N N 3.883 122.479 118.700 -0.172 0.000 2.425 411 N HA 0.627 5.439 4.740 0.120 0.000 0.268 411 N C -1.108 174.336 175.510 -0.109 0.000 0.991 411 N CA -0.354 52.609 53.050 -0.144 0.000 0.931 411 N CB 1.208 39.645 38.487 -0.084 0.000 1.130 411 N HN 0.523 nan 8.380 nan 0.000 0.493 412 V N -0.053 119.785 119.914 -0.126 0.000 3.078 412 V HA 0.627 4.818 4.120 0.120 0.000 0.311 412 V C -0.299 175.783 176.094 -0.020 0.000 1.138 412 V CA -1.148 61.127 62.300 -0.042 0.000 1.007 412 V CB 1.564 33.376 31.823 -0.017 0.000 1.045 412 V HN 0.459 nan 8.190 nan 0.000 0.432 413 K N 1.133 121.552 120.400 0.031 0.000 2.326 413 K HA 0.205 4.597 4.320 0.120 0.000 0.275 413 K C 0.927 177.562 176.600 0.059 0.000 1.018 413 K CA 0.086 56.392 56.287 0.032 0.000 0.962 413 K CB 1.129 33.656 32.500 0.044 0.000 0.953 413 K HN 0.849 nan 8.250 nan 0.000 0.475 414 K N 2.784 123.208 120.400 0.040 0.000 2.077 414 K HA -0.297 4.095 4.320 0.120 0.000 0.213 414 K C 1.020 177.698 176.600 0.129 0.000 1.051 414 K CA 2.271 58.600 56.287 0.070 0.000 0.929 414 K CB 0.003 32.526 32.500 0.039 0.000 0.715 414 K HN 0.561 nan 8.250 nan 0.000 0.451 415 E N -0.158 120.098 120.200 0.093 0.000 2.048 415 E HA -0.217 4.205 4.350 0.120 0.000 0.202 415 E C 2.074 178.750 176.600 0.126 0.000 1.021 415 E CA 2.348 58.803 56.400 0.091 0.000 0.825 415 E CB -0.886 28.852 29.700 0.064 0.000 0.756 415 E HN 0.417 nan 8.360 nan 0.000 0.454 416 T N 0.512 115.161 114.554 0.157 0.000 2.737 416 T HA -0.215 4.207 4.350 0.120 0.000 0.269 416 T C 1.281 176.203 174.700 0.369 0.000 1.040 416 T CA 1.395 63.632 62.100 0.228 0.000 1.142 416 T CB -0.385 68.640 68.868 0.261 0.000 0.861 416 T HN 0.429 nan 8.240 nan 0.000 0.456 417 W N 1.732 123.122 121.300 0.150 0.000 2.409 417 W HA -0.088 4.657 4.660 0.141 0.000 0.299 417 W C 1.847 178.449 176.519 0.139 0.000 1.203 417 W CA 0.789 58.215 57.345 0.135 0.000 1.298 417 W CB -0.250 29.150 29.460 -0.100 0.000 1.127 417 W HN 0.338 nan 8.180 nan 0.000 0.528 418 Q N 0.580 120.372 119.800 -0.014 0.000 2.167 418 Q HA -0.240 4.172 4.340 0.120 0.000 0.202 418 Q C 2.172 178.185 176.000 0.021 0.000 0.970 418 Q CA 1.537 57.314 55.803 -0.043 0.000 0.855 418 Q CB -0.519 28.256 28.738 0.062 0.000 0.911 418 Q HN 0.458 nan 8.270 nan 0.000 0.438 419 Q N -0.284 119.529 119.800 0.022 0.000 2.368 419 Q HA -0.092 4.320 4.340 0.120 0.000 0.210 419 Q C 0.788 176.762 176.000 -0.043 0.000 0.982 419 Q CA 0.772 56.577 55.803 0.003 0.000 0.884 419 Q CB 0.017 28.766 28.738 0.017 0.000 0.933 419 Q HN 0.591 nan 8.270 nan 0.000 0.460 420 G N 1.085 109.836 108.800 -0.081 0.000 2.171 420 G HA2 -0.233 3.799 3.960 0.120 0.000 0.238 420 G HA3 -0.233 3.799 3.960 0.120 0.000 0.238 420 G C -0.554 174.270 174.900 -0.127 0.000 1.039 420 G CA 0.061 45.083 45.100 -0.129 0.000 0.759 420 G HN 0.315 nan 8.290 nan 0.000 0.501 421 N N 0.177 118.785 118.700 -0.154 0.000 2.444 421 N HA 0.498 5.310 4.740 0.120 0.000 0.255 421 N C 0.402 175.668 175.510 -0.406 0.000 1.255 421 N CA 0.529 53.394 53.050 -0.309 0.000 0.933 421 N CB 0.505 38.713 38.487 -0.466 0.000 1.143 421 N HN 0.120 nan 8.380 nan 0.000 0.453 422 T N 1.623 115.967 114.554 -0.350 0.000 2.743 422 T HA 0.351 4.773 4.350 0.120 0.000 0.293 422 T C -0.632 173.909 174.700 -0.264 0.000 0.945 422 T CA -0.077 61.912 62.100 -0.186 0.000 1.030 422 T CB -0.313 68.514 68.868 -0.069 0.000 0.912 422 T HN 0.182 nan 8.240 nan 0.000 0.483 423 F N 1.852 121.918 119.950 0.192 0.000 2.436 423 F HA 0.462 5.068 4.527 0.131 0.000 0.340 423 F C 0.945 176.962 175.800 0.362 0.000 1.113 423 F CA -0.826 57.355 58.000 0.303 0.000 1.022 423 F CB 1.686 40.884 39.000 0.329 0.000 1.128 423 F HN 0.330 nan 8.300 nan 0.000 0.466 424 T N 2.273 117.112 114.554 0.475 0.000 2.824 424 T HA 0.247 4.669 4.350 0.120 0.000 0.282 424 T C -1.106 173.539 174.700 -0.092 0.000 0.993 424 T CA -0.531 61.684 62.100 0.191 0.000 0.967 424 T CB 1.285 70.193 68.868 0.066 0.000 0.960 424 T HN 0.755 nan 8.240 nan 0.000 0.441 425 c N 3.778 122.105 118.600 -0.455 0.000 2.265 425 c HA 0.708 5.350 4.570 0.120 0.000 0.332 425 c C 0.625 174.402 174.090 -0.521 0.000 1.248 425 c CA -0.254 55.493 56.329 -0.971 0.000 1.727 425 c CB -0.901 40.971 42.510 -1.063 0.000 2.348 425 c HN 0.841 nan 8.230 nan 0.000 0.519 426 S N 4.043 119.450 115.700 -0.490 0.000 2.437 426 S HA 0.781 5.322 4.470 0.120 0.000 0.305 426 S C -0.816 173.611 174.600 -0.288 0.000 1.109 426 S CA -0.443 57.580 58.200 -0.294 0.000 1.099 426 S CB 0.983 64.065 63.200 -0.197 0.000 1.004 426 S HN 0.728 nan 8.310 nan 0.000 0.475 427 V N 6.253 126.056 119.914 -0.185 0.000 2.588 427 V HA 0.526 4.718 4.120 0.120 0.000 0.304 427 V C -0.766 175.330 176.094 0.004 0.000 1.042 427 V CA -0.710 61.500 62.300 -0.149 0.000 0.877 427 V CB 1.750 33.450 31.823 -0.206 0.000 0.996 427 V HN 0.765 nan 8.190 nan 0.000 0.425 428 L N 4.654 125.918 121.223 0.067 0.000 2.325 428 L HA 0.692 5.104 4.340 0.120 0.000 0.281 428 L C -0.847 176.090 176.870 0.111 0.000 1.004 428 L CA -0.417 54.508 54.840 0.141 0.000 0.823 428 L CB 1.436 43.607 42.059 0.188 0.000 1.236 428 L HN 0.786 nan 8.230 nan 0.000 0.415 429 H N 0.850 119.908 119.070 -0.021 0.000 3.046 429 H HA 0.110 4.741 4.556 0.124 0.000 0.363 429 H C 0.386 175.706 175.328 -0.012 0.000 1.203 429 H CA -0.534 55.488 56.048 -0.043 0.000 1.169 429 H CB 1.871 31.573 29.762 -0.100 0.000 1.851 429 H HN 0.686 nan 8.280 nan 0.000 0.546 430 E N 2.022 121.951 120.200 -0.453 0.000 2.204 430 E HA -0.077 4.344 4.350 0.120 0.000 0.195 430 E C 1.260 177.842 176.600 -0.028 0.000 0.990 430 E CA 1.122 57.401 56.400 -0.202 0.000 0.821 430 E CB -0.066 29.510 29.700 -0.207 0.000 0.750 430 E HN 0.671 nan 8.360 nan 0.000 0.477 431 G N 1.268 110.176 108.800 0.181 0.000 2.848 431 G HA2 0.102 4.134 3.960 0.120 0.000 0.208 431 G HA3 0.102 4.134 3.960 0.120 0.000 0.208 431 G C 0.608 175.610 174.900 0.170 0.000 1.152 431 G CA -0.181 45.082 45.100 0.271 0.000 0.789 431 G HN 0.058 nan 8.290 nan 0.000 0.531 432 L N 0.293 121.592 121.223 0.127 0.000 2.399 432 L HA 0.334 4.746 4.340 0.120 0.000 0.265 432 L C 0.095 176.956 176.870 -0.015 0.000 1.089 432 L CA -0.830 54.036 54.840 0.043 0.000 0.802 432 L CB 1.289 43.366 42.059 0.031 0.000 1.180 432 L HN 0.072 nan 8.230 nan 0.000 0.454 433 E N 1.714 121.897 120.200 -0.029 0.000 2.351 433 E HA 0.019 4.441 4.350 0.120 0.000 0.266 433 E C -0.270 176.255 176.600 -0.124 0.000 1.031 433 E CA 0.142 56.511 56.400 -0.051 0.000 0.911 433 E CB 0.096 29.778 29.700 -0.030 0.000 0.986 433 E HN 0.542 nan 8.360 nan 0.000 0.446 434 N N 3.121 121.728 118.700 -0.155 0.000 2.829 434 N HA -0.218 4.594 4.740 0.120 0.000 0.250 434 N C -0.729 174.468 175.510 -0.521 0.000 1.090 434 N CA 1.003 53.883 53.050 -0.282 0.000 0.781 434 N CB -0.913 37.407 38.487 -0.279 0.000 1.124 434 N HN 0.677 nan 8.380 nan 0.000 0.559 435 E N -2.099 117.926 120.200 -0.292 0.000 3.170 435 E HA -0.273 4.149 4.350 0.120 0.000 0.284 435 E C -0.178 176.339 176.600 -0.138 0.000 0.967 435 E CA 1.893 58.174 56.400 -0.198 0.000 0.919 435 E CB -1.731 27.889 29.700 -0.134 0.000 1.469 435 E HN 0.928 nan 8.360 nan 0.000 0.444 436 H N -4.280 114.790 119.070 0.001 0.000 3.024 436 H HA 0.649 5.276 4.556 0.118 0.000 0.324 436 H C -0.952 174.357 175.328 -0.031 0.000 1.347 436 H CA -0.481 55.559 56.048 -0.014 0.000 1.182 436 H CB 1.924 31.678 29.762 -0.013 0.000 1.889 436 H HN 0.030 nan 8.280 nan 0.000 0.528 437 T N 0.457 115.090 114.554 0.131 0.000 2.956 437 T HA 0.321 4.743 4.350 0.120 0.000 0.312 437 T C -1.548 173.131 174.700 -0.036 0.000 1.151 437 T CA -0.615 61.506 62.100 0.035 0.000 1.024 437 T CB 2.095 70.947 68.868 -0.027 0.000 1.140 437 T HN 0.677 nan 8.240 nan 0.000 0.473 438 E N 2.635 122.809 120.200 -0.042 0.000 2.238 438 E HA 0.574 4.996 4.350 0.120 0.000 0.267 438 E C -0.953 175.608 176.600 -0.065 0.000 0.887 438 E CA -1.228 55.123 56.400 -0.081 0.000 0.769 438 E CB 1.781 31.443 29.700 -0.065 0.000 1.187 438 E HN 0.261 nan 8.360 nan 0.000 0.416 439 K N 1.378 121.727 120.400 -0.084 0.000 2.507 439 K HA 0.483 4.875 4.320 0.120 0.000 0.251 439 K C -1.036 175.578 176.600 0.023 0.000 0.943 439 K CA -0.572 55.697 56.287 -0.030 0.000 0.794 439 K CB 2.272 34.744 32.500 -0.048 0.000 1.188 439 K HN 0.388 nan 8.250 nan 0.000 0.428 440 S N 2.047 117.795 115.700 0.082 0.000 2.648 440 S HA 0.818 5.360 4.470 0.120 0.000 0.305 440 S C -0.591 174.134 174.600 0.207 0.000 1.094 440 S CA -0.911 57.382 58.200 0.155 0.000 0.983 440 S CB 1.491 64.759 63.200 0.113 0.000 1.101 440 S HN 0.584 nan 8.310 nan 0.000 0.514 441 L N -0.678 120.720 121.223 0.291 0.000 2.710 441 L HA 0.901 5.313 4.340 0.120 0.000 0.260 441 L C -1.180 175.906 176.870 0.360 0.000 0.993 441 L CA -0.711 54.317 54.840 0.313 0.000 0.877 441 L CB 1.638 43.924 42.059 0.379 0.000 1.461 441 L HN 0.802 nan 8.230 nan 0.000 0.413 442 S N -0.912 114.929 115.700 0.235 0.000 2.615 442 S HA 0.566 5.107 4.470 0.120 0.000 0.269 442 S C -0.942 173.555 174.600 -0.172 0.000 1.161 442 S CA -0.786 57.440 58.200 0.043 0.000 0.817 442 S CB 1.443 64.642 63.200 -0.002 0.000 1.131 442 S HN 1.112 nan 8.310 nan 0.000 0.467 443 H N 0.000 118.659 119.070 -0.685 0.000 2.539 443 H HA 0.000 4.627 4.556 0.119 0.000 0.296 443 H CA 0.000 55.670 56.048 -0.630 0.000 1.023 443 H CB 0.000 29.126 29.762 -1.060 0.000 1.292 443 H HN 0.000 nan 8.280 nan 0.000 0.496