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 1zkk_1_B DATA FIRST_RESID 192 DATA SEQUENCE RKSKAELQSE ERKRIDELIE SGKEEGMKID LIDGKGRGVI ATKQFSRGDF DATA SEQUENCE VVEYHGDLIE ITDAKKREAL YAQDPSTGCY MYYFQYLSKT YCVDATRETN DATA SEQUENCE RLGRLINHSK CGNCQTKLHD IDGVPHLILI ASRDIAAGEE LLYDYGDRSK DATA SEQUENCE ASIEAHPWLK H 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 192 R HA 0.000 nan 4.340 nan 0.000 0.208 192 R C 0.000 176.302 176.300 0.003 0.000 0.893 192 R CA 0.000 56.102 56.100 0.002 0.000 0.921 192 R CB 0.000 30.302 30.300 0.002 0.000 0.687 193 K N 1.863 122.265 120.400 0.003 0.000 2.123 193 K HA 0.576 4.938 4.320 0.069 0.000 0.248 193 K C -0.052 176.551 176.600 0.005 0.000 0.969 193 K CA -0.007 56.282 56.287 0.004 0.000 0.882 193 K CB 1.908 34.410 32.500 0.004 0.000 1.080 193 K HN 0.717 nan 8.250 nan 0.000 0.441 194 S N 0.434 116.137 115.700 0.005 0.000 2.603 194 S HA 0.062 4.573 4.470 0.069 0.000 0.268 194 S C 1.138 175.743 174.600 0.008 0.000 1.317 194 S CA -0.412 57.791 58.200 0.006 0.000 1.012 194 S CB 1.339 64.543 63.200 0.006 0.000 0.926 194 S HN 0.764 nan 8.310 nan 0.000 0.539 195 K N 1.236 121.641 120.400 0.009 0.000 2.074 195 K HA -0.190 4.172 4.320 0.069 0.000 0.209 195 K C 2.222 178.829 176.600 0.012 0.000 1.048 195 K CA 1.561 57.855 56.287 0.011 0.000 0.926 195 K CB -0.950 31.557 32.500 0.012 0.000 0.713 195 K HN 0.794 nan 8.250 nan 0.000 0.444 196 A N 1.258 124.084 122.820 0.010 0.000 1.883 196 A HA -0.218 4.143 4.320 0.069 0.000 0.217 196 A C 1.881 179.471 177.584 0.009 0.000 1.186 196 A CA 1.882 53.925 52.037 0.010 0.000 0.624 196 A CB -0.533 18.471 19.000 0.008 0.000 0.822 196 A HN 0.515 nan 8.150 nan 0.000 0.444 197 E N -0.281 119.924 120.200 0.008 0.000 2.077 197 E HA -0.149 4.243 4.350 0.069 0.000 0.193 197 E C 1.974 178.578 176.600 0.008 0.000 0.989 197 E CA 1.208 57.612 56.400 0.006 0.000 0.800 197 E CB -0.295 29.408 29.700 0.005 0.000 0.746 197 E HN 0.634 nan 8.360 nan 0.000 0.452 198 L N 0.760 121.989 121.223 0.009 0.000 2.056 198 L HA -0.225 4.156 4.340 0.069 0.000 0.207 198 L C 2.557 179.436 176.870 0.015 0.000 1.078 198 L CA 1.222 56.069 54.840 0.011 0.000 0.749 198 L CB -0.330 41.736 42.059 0.012 0.000 0.901 198 L HN 0.141 nan 8.230 nan 0.000 0.433 199 Q N -0.984 118.827 119.800 0.017 0.000 2.079 199 Q HA -0.196 4.186 4.340 0.069 0.000 0.200 199 Q C 2.491 178.505 176.000 0.024 0.000 0.974 199 Q CA 1.706 57.523 55.803 0.023 0.000 0.840 199 Q CB -0.146 28.605 28.738 0.023 0.000 0.898 199 Q HN 0.387 nan 8.270 nan 0.000 0.430 200 S N 0.723 116.433 115.700 0.016 0.000 2.356 200 S HA -0.196 4.316 4.470 0.069 0.000 0.223 200 S C 1.694 176.301 174.600 0.012 0.000 1.032 200 S CA 1.336 59.544 58.200 0.014 0.000 1.005 200 S CB -0.040 63.166 63.200 0.009 0.000 0.867 200 S HN 0.331 nan 8.310 nan 0.000 0.449 201 E N 0.141 120.346 120.200 0.008 0.000 2.106 201 E HA -0.168 4.224 4.350 0.069 0.000 0.192 201 E C 2.103 178.704 176.600 0.001 0.000 0.984 201 E CA 1.263 57.664 56.400 0.001 0.000 0.806 201 E CB -0.154 29.546 29.700 -0.001 0.000 0.750 201 E HN 0.570 nan 8.360 nan 0.000 0.458 202 E N 1.580 121.787 120.200 0.011 0.000 2.051 202 E HA -0.191 4.201 4.350 0.069 0.000 0.192 202 E C 2.018 178.631 176.600 0.022 0.000 0.991 202 E CA 1.242 57.651 56.400 0.015 0.000 0.799 202 E CB -0.036 29.682 29.700 0.029 0.000 0.748 202 E HN 0.043 nan 8.360 nan 0.000 0.449 203 R N 0.189 120.717 120.500 0.047 0.000 2.096 203 R HA -0.117 4.264 4.340 0.069 0.000 0.235 203 R C 2.143 178.475 176.300 0.053 0.000 1.127 203 R CA 1.757 57.913 56.100 0.093 0.000 0.968 203 R CB -0.046 30.306 30.300 0.088 0.000 0.861 203 R HN 0.080 nan 8.270 nan 0.000 0.440 204 K N -0.269 120.140 120.400 0.014 0.000 2.097 204 K HA -0.138 4.224 4.320 0.069 0.000 0.206 204 K C 2.227 178.793 176.600 -0.056 0.000 1.049 204 K CA 1.427 57.706 56.287 -0.014 0.000 0.933 204 K CB -0.072 32.419 32.500 -0.014 0.000 0.717 204 K HN 0.184 nan 8.250 nan 0.000 0.442 205 R N 0.596 121.058 120.500 -0.064 0.000 2.081 205 R HA -0.061 4.320 4.340 0.069 0.000 0.235 205 R C 2.296 178.473 176.300 -0.205 0.000 1.131 205 R CA 1.267 57.302 56.100 -0.109 0.000 0.960 205 R CB -0.311 29.941 30.300 -0.080 0.000 0.856 205 R HN 0.201 nan 8.270 nan 0.000 0.436 206 I N 0.812 121.255 120.570 -0.212 0.000 2.202 206 I HA -0.248 3.964 4.170 0.069 0.000 0.242 206 I C 1.573 177.429 176.117 -0.436 0.000 1.091 206 I CA 1.143 62.198 61.300 -0.409 0.000 1.368 206 I CB -0.359 37.417 38.000 -0.373 0.000 1.058 206 I HN 0.065 nan 8.210 nan 0.000 0.410 207 D N 0.722 120.999 120.400 -0.205 0.000 2.133 207 D HA -0.246 4.435 4.640 0.069 0.000 0.195 207 D C 2.028 178.210 176.300 -0.196 0.000 0.997 207 D CA 1.390 55.308 54.000 -0.138 0.000 0.840 207 D CB -0.236 40.551 40.800 -0.020 0.000 0.947 207 D HN 0.298 nan 8.370 nan 0.000 0.452 208 E N 0.443 120.531 120.200 -0.187 0.000 2.106 208 E HA -0.075 4.316 4.350 0.069 0.000 0.192 208 E C 2.191 178.655 176.600 -0.226 0.000 0.984 208 E CA 0.579 56.878 56.400 -0.169 0.000 0.806 208 E CB -0.354 29.268 29.700 -0.130 0.000 0.750 208 E HN 0.254 nan 8.360 nan 0.000 0.458 209 L N -0.035 120.973 121.223 -0.359 0.000 2.046 209 L HA -0.142 4.239 4.340 0.069 0.000 0.208 209 L C 2.478 179.113 176.870 -0.392 0.000 1.077 209 L CA 1.073 55.634 54.840 -0.466 0.000 0.747 209 L CB -0.382 41.118 42.059 -0.931 0.000 0.896 209 L HN 0.204 nan 8.230 nan 0.000 0.432 210 I N -0.444 119.874 120.570 -0.419 0.000 2.179 210 I HA -0.273 3.938 4.170 0.069 0.000 0.242 210 I C 2.509 178.525 176.117 -0.169 0.000 1.088 210 I CA 1.391 62.533 61.300 -0.262 0.000 1.357 210 I CB -0.299 37.471 38.000 -0.384 0.000 1.051 210 I HN 0.276 nan 8.210 nan 0.000 0.409 211 E N 0.453 120.553 120.200 -0.168 0.000 2.106 211 E HA -0.183 4.208 4.350 0.069 0.000 0.192 211 E C 2.289 178.845 176.600 -0.075 0.000 0.984 211 E CA 1.727 58.070 56.400 -0.095 0.000 0.806 211 E CB -0.140 29.512 29.700 -0.081 0.000 0.750 211 E HN 0.553 nan 8.360 nan 0.000 0.458 212 S N -0.412 115.230 115.700 -0.096 0.000 2.436 212 S HA 0.053 4.564 4.470 0.069 0.000 0.228 212 S C 1.798 176.353 174.600 -0.074 0.000 1.014 212 S CA 0.695 58.849 58.200 -0.077 0.000 0.950 212 S CB 0.103 63.254 63.200 -0.081 0.000 0.784 212 S HN 0.363 nan 8.310 nan 0.000 0.504 213 G N 1.415 110.166 108.800 -0.082 0.000 2.153 213 G HA2 -0.340 3.662 3.960 0.069 0.000 0.252 213 G HA3 -0.340 3.662 3.960 0.069 0.000 0.252 213 G C -0.031 174.840 174.900 -0.047 0.000 0.994 213 G CA 0.468 45.517 45.100 -0.085 0.000 0.698 213 G HN 0.800 nan 8.290 nan 0.000 0.521 214 K N 0.884 121.264 120.400 -0.032 0.000 2.416 214 K HA 0.321 4.682 4.320 0.069 0.000 0.283 214 K C 0.182 176.821 176.600 0.065 0.000 1.037 214 K CA 0.316 56.602 56.287 -0.002 0.000 0.995 214 K CB 0.091 32.580 32.500 -0.019 0.000 0.938 214 K HN 0.387 nan 8.250 nan 0.000 0.475 215 E N 4.429 124.665 120.200 0.061 0.000 3.303 215 E HA 0.084 4.476 4.350 0.069 0.000 0.215 215 E C -1.058 175.599 176.600 0.096 0.000 1.181 215 E CA -0.267 56.191 56.400 0.097 0.000 0.998 215 E CB 1.006 30.734 29.700 0.047 0.000 1.312 215 E HN 0.584 nan 8.360 nan 0.000 0.412 216 E N -0.266 120.007 120.200 0.121 0.000 2.318 216 E HA 0.388 4.779 4.350 0.069 0.000 0.265 216 E C 0.826 177.521 176.600 0.159 0.000 1.069 216 E CA -0.188 56.270 56.400 0.097 0.000 0.893 216 E CB 1.166 30.899 29.700 0.054 0.000 1.076 216 E HN 0.526 nan 8.360 nan 0.000 0.414 217 G N 1.391 110.254 108.800 0.105 0.000 2.136 217 G HA2 -0.274 3.727 3.960 0.069 0.000 0.242 217 G HA3 -0.274 3.727 3.960 0.069 0.000 0.242 217 G C -0.096 174.949 174.900 0.242 0.000 0.989 217 G CA 0.239 45.416 45.100 0.127 0.000 0.682 217 G HN 0.316 nan 8.290 nan 0.000 0.522 218 M N -0.513 119.181 119.600 0.157 0.000 2.501 218 M HA 0.564 5.085 4.480 0.069 0.000 0.293 218 M C -0.275 176.065 176.300 0.066 0.000 1.192 218 M CA -0.853 54.519 55.300 0.119 0.000 0.886 218 M CB 2.666 35.322 32.600 0.092 0.000 1.710 218 M HN 0.300 nan 8.290 nan 0.000 0.457 219 K N 1.722 122.152 120.400 0.051 0.000 2.477 219 K HA 0.750 5.111 4.320 0.069 0.000 0.255 219 K C -1.524 175.090 176.600 0.023 0.000 0.952 219 K CA -0.824 55.482 56.287 0.031 0.000 0.826 219 K CB 2.028 34.544 32.500 0.027 0.000 1.331 219 K HN 0.644 nan 8.250 nan 0.000 0.437 220 I N 1.602 122.181 120.570 0.016 0.000 2.474 220 I HA 0.199 4.411 4.170 0.069 0.000 0.287 220 I C -0.395 175.727 176.117 0.010 0.000 1.048 220 I CA -0.016 61.292 61.300 0.012 0.000 1.383 220 I CB 0.983 38.987 38.000 0.008 0.000 1.412 220 I HN 0.694 nan 8.210 nan 0.000 0.531 221 D N 4.962 125.366 120.400 0.007 0.000 2.596 221 D HA 0.444 5.126 4.640 0.069 0.000 0.234 221 D C -0.991 175.308 176.300 -0.002 0.000 1.181 221 D CA -0.521 53.481 54.000 0.003 0.000 0.856 221 D CB 1.843 42.645 40.800 0.003 0.000 1.498 221 D HN 0.243 nan 8.370 nan 0.000 0.446 222 L N 2.069 123.289 121.223 -0.004 0.000 2.360 222 L HA 0.356 4.738 4.340 0.069 0.000 0.276 222 L C -0.204 176.656 176.870 -0.016 0.000 1.121 222 L CA -0.441 54.393 54.840 -0.009 0.000 0.845 222 L CB 0.533 42.588 42.059 -0.007 0.000 1.143 222 L HN 0.287 nan 8.230 nan 0.000 0.452 223 I N 2.367 122.921 120.570 -0.027 0.000 2.406 223 I HA 0.170 4.382 4.170 0.069 0.000 0.290 223 I C -0.032 176.059 176.117 -0.043 0.000 0.999 223 I CA -0.647 60.631 61.300 -0.037 0.000 1.124 223 I CB 1.501 39.470 38.000 -0.051 0.000 1.289 223 I HN 0.483 nan 8.210 nan 0.000 0.441 224 D N 4.726 125.105 120.400 -0.035 0.000 2.502 224 D HA 0.235 4.916 4.640 0.069 0.000 0.249 224 D C 1.319 177.593 176.300 -0.044 0.000 1.188 224 D CA 1.821 55.803 54.000 -0.031 0.000 0.890 224 D CB 0.546 41.333 40.800 -0.021 0.000 1.140 224 D HN 0.906 nan 8.370 nan 0.000 0.505 225 G N 3.826 112.601 108.800 -0.042 0.000 2.179 225 G HA2 -0.332 3.669 3.960 0.069 0.000 0.260 225 G HA3 -0.332 3.669 3.960 0.069 0.000 0.260 225 G C 0.997 175.831 174.900 -0.110 0.000 0.977 225 G CA 0.643 45.713 45.100 -0.050 0.000 0.641 225 G HN 0.582 nan 8.290 nan 0.000 0.533 226 K N -0.209 120.114 120.400 -0.128 0.000 2.440 226 K HA 0.467 4.829 4.320 0.069 0.000 0.207 226 K C 1.557 178.063 176.600 -0.156 0.000 1.112 226 K CA 0.467 56.626 56.287 -0.213 0.000 1.036 226 K CB 1.368 33.735 32.500 -0.221 0.000 0.935 226 K HN 1.341 nan 8.250 nan 0.000 0.564 227 G N 2.427 111.176 108.800 -0.085 0.000 2.496 227 G HA2 -0.296 3.706 3.960 0.069 0.000 0.243 227 G HA3 -0.296 3.706 3.960 0.069 0.000 0.243 227 G C -0.743 174.139 174.900 -0.030 0.000 1.176 227 G CA -0.493 44.581 45.100 -0.043 0.000 0.940 227 G HN 0.214 nan 8.290 nan 0.000 0.573 228 R N 0.491 120.986 120.500 -0.007 0.000 2.560 228 R HA 0.584 4.965 4.340 0.069 0.000 0.270 228 R C 0.673 176.972 176.300 -0.003 0.000 1.074 228 R CA 0.332 56.433 56.100 0.002 0.000 1.140 228 R CB 1.058 31.372 30.300 0.023 0.000 1.073 228 R HN 1.178 nan 8.270 nan 0.000 0.527 229 G N -0.243 108.557 108.800 0.000 0.000 2.721 229 G HA2 0.509 4.510 3.960 0.069 0.000 0.296 229 G HA3 0.509 4.510 3.960 0.069 0.000 0.296 229 G C -1.638 173.271 174.900 0.015 0.000 1.383 229 G CA -0.528 44.575 45.100 0.005 0.000 0.788 229 G HN 0.342 nan 8.290 nan 0.000 0.500 230 V N 1.069 120.995 119.914 0.021 0.000 2.540 230 V HA 0.520 4.681 4.120 0.069 0.000 0.302 230 V C -0.583 175.521 176.094 0.016 0.000 1.035 230 V CA -0.754 61.559 62.300 0.021 0.000 0.873 230 V CB 1.505 33.344 31.823 0.026 0.000 0.992 230 V HN 0.541 nan 8.190 nan 0.000 0.428 231 I N 3.245 123.830 120.570 0.024 0.000 2.493 231 I HA 0.602 4.813 4.170 0.069 0.000 0.298 231 I C 0.641 176.797 176.117 0.065 0.000 0.998 231 I CA -0.554 60.766 61.300 0.033 0.000 1.137 231 I CB 1.814 39.832 38.000 0.029 0.000 1.310 231 I HN 0.716 nan 8.210 nan 0.000 0.445 232 A N 3.730 126.606 122.820 0.092 0.000 2.440 232 A HA 0.413 4.774 4.320 0.069 0.000 0.251 232 A C 0.959 178.630 177.584 0.145 0.000 1.089 232 A CA -0.008 52.149 52.037 0.199 0.000 0.779 232 A CB -0.036 19.131 19.000 0.279 0.000 1.022 232 A HN 0.873 nan 8.150 nan 0.000 0.492 233 T N -1.193 113.447 114.554 0.143 0.000 3.054 233 T HA 0.308 4.699 4.350 0.069 0.000 0.255 233 T C 0.271 174.985 174.700 0.023 0.000 1.035 233 T CA 0.263 62.403 62.100 0.066 0.000 0.941 233 T CB -0.558 68.338 68.868 0.047 0.000 1.026 233 T HN 0.876 nan 8.240 nan 0.000 0.533 234 K N -0.050 120.355 120.400 0.009 0.000 2.522 234 K HA 0.457 4.818 4.320 0.069 0.000 0.275 234 K C -1.222 175.312 176.600 -0.109 0.000 1.006 234 K CA -1.091 55.135 56.287 -0.101 0.000 0.890 234 K CB 1.353 33.716 32.500 -0.228 0.000 1.475 234 K HN 0.010 nan 8.250 nan 0.000 0.441 235 Q N 0.868 120.592 119.800 -0.126 0.000 2.352 235 Q HA 0.210 4.591 4.340 0.069 0.000 0.260 235 Q C -1.467 174.401 176.000 -0.220 0.000 0.976 235 Q CA -0.140 55.627 55.803 -0.060 0.000 0.881 235 Q CB 0.406 29.124 28.738 -0.034 0.000 1.235 235 Q HN 0.444 nan 8.270 nan 0.000 0.419 236 F N 0.976 120.932 119.950 0.010 0.000 2.495 236 F HA 0.346 4.915 4.527 0.070 0.000 0.327 236 F C 0.247 176.055 175.800 0.013 0.000 1.103 236 F CA -0.723 57.285 58.000 0.013 0.000 0.949 236 F CB 2.124 41.129 39.000 0.008 0.000 1.142 236 F HN 0.395 nan 8.300 nan 0.000 0.457 237 S N 1.996 117.799 115.700 0.170 0.000 2.616 237 S HA 0.336 4.848 4.470 0.069 0.000 0.277 237 S C 0.001 174.672 174.600 0.117 0.000 1.234 237 S CA -0.859 57.407 58.200 0.110 0.000 1.028 237 S CB 1.041 64.281 63.200 0.067 0.000 0.988 237 S HN 0.553 nan 8.310 nan 0.000 0.522 238 R N 0.561 121.110 120.500 0.081 0.000 2.537 238 R HA 0.174 4.555 4.340 0.069 0.000 0.281 238 R C 1.252 177.592 176.300 0.067 0.000 0.988 238 R CA 1.421 57.561 56.100 0.066 0.000 1.077 238 R CB -0.505 29.824 30.300 0.049 0.000 0.932 238 R HN 1.048 nan 8.270 nan 0.000 0.409 239 G N 3.180 112.017 108.800 0.063 0.000 2.217 239 G HA2 -0.241 3.761 3.960 0.069 0.000 0.246 239 G HA3 -0.241 3.761 3.960 0.069 0.000 0.246 239 G C -0.277 174.677 174.900 0.090 0.000 0.990 239 G CA 0.242 45.381 45.100 0.066 0.000 0.627 239 G HN 0.674 nan 8.290 nan 0.000 0.522 240 D N 0.072 120.545 120.400 0.121 0.000 2.414 240 D HA 0.404 5.085 4.640 0.069 0.000 0.242 240 D C 0.551 176.960 176.300 0.183 0.000 1.129 240 D CA -0.365 53.745 54.000 0.185 0.000 0.885 240 D CB 0.348 41.316 40.800 0.281 0.000 1.198 240 D HN 0.181 nan 8.370 nan 0.000 0.437 241 F N 2.301 122.288 119.950 0.062 0.000 2.578 241 F HA -0.001 4.568 4.527 0.071 0.000 0.381 241 F C 0.806 176.650 175.800 0.073 0.000 1.069 241 F CA 0.077 58.089 58.000 0.019 0.000 1.231 241 F CB 0.476 39.467 39.000 -0.016 0.000 1.086 241 F HN 0.086 nan 8.300 nan 0.000 0.564 242 V N 5.776 125.306 119.914 -0.640 0.000 2.602 242 V HA 0.240 4.402 4.120 0.069 0.000 0.235 242 V C 0.027 175.668 176.094 -0.756 0.000 1.087 242 V CA 0.686 62.619 62.300 -0.610 0.000 1.117 242 V CB 0.549 31.968 31.823 -0.673 0.000 0.820 242 V HN 0.622 nan 8.190 nan 0.000 0.490 243 V N -0.481 118.801 119.914 -1.054 0.000 3.167 243 V HA 0.365 4.527 4.120 0.069 0.000 0.293 243 V C -1.454 174.325 176.094 -0.524 0.000 1.379 243 V CA -0.767 61.137 62.300 -0.661 0.000 1.019 243 V CB 2.221 33.891 31.823 -0.256 0.000 1.115 243 V HN 0.541 nan 8.190 nan 0.000 0.442 244 E N 2.737 122.875 120.200 -0.103 0.000 2.354 244 E HA 0.219 4.611 4.350 0.069 0.000 0.269 244 E C -1.377 175.242 176.600 0.031 0.000 1.036 244 E CA -0.436 55.987 56.400 0.038 0.000 0.876 244 E CB 0.876 30.702 29.700 0.210 0.000 1.009 244 E HN 0.656 nan 8.360 nan 0.000 0.416 245 Y N 5.336 125.597 120.300 -0.066 0.000 2.613 245 Y HA 0.051 4.640 4.550 0.065 0.000 0.354 245 Y C -0.615 175.308 175.900 0.039 0.000 1.063 245 Y CA -0.023 58.068 58.100 -0.016 0.000 1.384 245 Y CB -0.102 38.311 38.460 -0.078 0.000 1.199 245 Y HN 0.459 nan 8.280 nan 0.000 0.517 246 H N 4.385 123.328 119.070 -0.211 0.000 2.459 246 H HA 0.654 5.250 4.556 0.066 0.000 0.332 246 H C -0.170 175.090 175.328 -0.114 0.000 1.094 246 H CA 0.321 56.320 56.048 -0.081 0.000 1.224 246 H CB 1.461 31.190 29.762 -0.054 0.000 1.449 246 H HN 0.873 nan 8.280 nan 0.000 0.484 247 G N 3.445 112.085 108.800 -0.266 0.000 2.450 247 G HA2 0.001 4.002 3.960 0.069 0.000 0.273 247 G HA3 0.001 4.002 3.960 0.069 0.000 0.273 247 G C -1.431 173.389 174.900 -0.133 0.000 1.221 247 G CA -0.669 44.374 45.100 -0.094 0.000 0.900 247 G HN 0.488 nan 8.290 nan 0.000 0.483 248 D N 1.117 121.504 120.400 -0.022 0.000 2.316 248 D HA 0.417 5.098 4.640 0.069 0.000 0.245 248 D C -0.137 176.164 176.300 0.001 0.000 1.171 248 D CA -0.116 53.876 54.000 -0.013 0.000 0.856 248 D CB 1.794 42.612 40.800 0.030 0.000 1.090 248 D HN 0.284 nan 8.370 nan 0.000 0.476 249 L N 4.986 126.191 121.223 -0.030 0.000 2.315 249 L HA 0.342 4.724 4.340 0.069 0.000 0.283 249 L C -0.288 176.600 176.870 0.030 0.000 1.089 249 L CA 0.062 54.904 54.840 0.003 0.000 0.833 249 L CB -0.178 41.842 42.059 -0.066 0.000 1.170 249 L HN 0.343 nan 8.230 nan 0.000 0.442 250 I N 0.678 121.288 120.570 0.065 0.000 3.174 250 I HA 0.615 4.827 4.170 0.069 0.000 0.313 250 I C -0.673 175.514 176.117 0.116 0.000 1.155 250 I CA -0.992 60.350 61.300 0.070 0.000 0.977 250 I CB 2.079 40.096 38.000 0.029 0.000 1.248 250 I HN 0.457 nan 8.210 nan 0.000 0.453 251 E N 1.271 121.519 120.200 0.081 0.000 2.318 251 E HA 0.300 4.691 4.350 0.069 0.000 0.265 251 E C 0.708 177.271 176.600 -0.060 0.000 1.069 251 E CA -0.508 55.883 56.400 -0.016 0.000 0.893 251 E CB 2.634 32.316 29.700 -0.030 0.000 1.076 251 E HN 0.663 nan 8.360 nan 0.000 0.414 252 I N 1.361 121.855 120.570 -0.128 0.000 2.194 252 I HA -0.314 3.898 4.170 0.069 0.000 0.246 252 I C 1.695 177.830 176.117 0.030 0.000 1.093 252 I CA 1.551 62.849 61.300 -0.004 0.000 1.355 252 I CB 0.079 38.053 38.000 -0.043 0.000 1.046 252 I HN 0.569 nan 8.210 nan 0.000 0.413 253 T N 0.038 114.580 114.554 -0.020 0.000 2.708 253 T HA -0.218 4.173 4.350 0.069 0.000 0.266 253 T C 1.569 176.271 174.700 0.002 0.000 1.037 253 T CA 1.736 63.830 62.100 -0.010 0.000 1.146 253 T CB -0.396 68.456 68.868 -0.025 0.000 0.865 253 T HN 0.472 nan 8.240 nan 0.000 0.435 254 D N 1.313 121.711 120.400 -0.002 0.000 2.117 254 D HA -0.045 4.637 4.640 0.069 0.000 0.197 254 D C 2.260 178.560 176.300 -0.000 0.000 0.987 254 D CA 1.343 55.340 54.000 -0.005 0.000 0.829 254 D CB -0.405 40.394 40.800 -0.002 0.000 0.961 254 D HN 0.339 nan 8.370 nan 0.000 0.460 255 A N 0.632 123.467 122.820 0.024 0.000 1.877 255 A HA -0.194 4.167 4.320 0.069 0.000 0.216 255 A C 2.200 179.860 177.584 0.127 0.000 1.186 255 A CA 1.715 53.782 52.037 0.049 0.000 0.620 255 A CB -0.495 18.505 19.000 -0.000 0.000 0.822 255 A HN 0.242 nan 8.150 nan 0.000 0.443 256 K N -0.256 120.232 120.400 0.146 0.000 2.097 256 K HA -0.123 4.238 4.320 0.069 0.000 0.206 256 K C 2.063 178.680 176.600 0.027 0.000 1.049 256 K CA 1.515 57.864 56.287 0.103 0.000 0.933 256 K CB -0.147 32.386 32.500 0.056 0.000 0.717 256 K HN 0.445 nan 8.250 nan 0.000 0.442 257 K N 0.518 120.916 120.400 -0.005 0.000 2.025 257 K HA -0.092 4.269 4.320 0.069 0.000 0.207 257 K C 2.205 178.740 176.600 -0.108 0.000 1.049 257 K CA 1.092 57.353 56.287 -0.043 0.000 0.933 257 K CB -0.050 32.427 32.500 -0.039 0.000 0.714 257 K HN 0.084 nan 8.250 nan 0.000 0.438 258 R N 0.910 121.316 120.500 -0.157 0.000 2.081 258 R HA -0.164 4.217 4.340 0.069 0.000 0.235 258 R C 2.329 178.296 176.300 -0.555 0.000 1.131 258 R CA 1.481 57.343 56.100 -0.397 0.000 0.960 258 R CB -0.148 29.932 30.300 -0.367 0.000 0.856 258 R HN 0.323 nan 8.270 nan 0.000 0.436 259 E N 0.444 120.537 120.200 -0.178 0.000 2.110 259 E HA -0.159 4.232 4.350 0.069 0.000 0.193 259 E C 1.874 178.495 176.600 0.034 0.000 0.988 259 E CA 1.055 57.482 56.400 0.044 0.000 0.804 259 E CB 0.001 29.824 29.700 0.205 0.000 0.745 259 E HN 0.363 nan 8.360 nan 0.000 0.458 260 A N 0.606 123.420 122.820 -0.011 0.000 1.972 260 A HA -0.138 4.223 4.320 0.069 0.000 0.219 260 A C 2.090 179.672 177.584 -0.004 0.000 1.169 260 A CA 0.990 53.029 52.037 0.003 0.000 0.635 260 A CB -0.458 18.537 19.000 -0.008 0.000 0.810 260 A HN 0.279 nan 8.150 nan 0.000 0.446 261 L N -2.156 119.026 121.223 -0.068 0.000 2.072 261 L HA -0.128 4.253 4.340 0.069 0.000 0.205 261 L C 2.481 179.385 176.870 0.057 0.000 1.079 261 L CA 0.960 55.771 54.840 -0.049 0.000 0.752 261 L CB -0.674 41.311 42.059 -0.123 0.000 0.906 261 L HN 0.380 nan 8.230 nan 0.000 0.436 262 Y N 0.360 120.695 120.300 0.058 0.000 2.207 262 Y HA -0.218 4.385 4.550 0.088 0.000 0.287 262 Y C 2.636 178.574 175.900 0.064 0.000 1.156 262 Y CA 0.634 58.775 58.100 0.068 0.000 1.182 262 Y CB -1.203 37.309 38.460 0.086 0.000 0.979 262 Y HN 0.134 nan 8.280 nan 0.000 0.521 263 A N -0.214 122.734 122.820 0.213 0.000 2.125 263 A HA -0.203 4.158 4.320 0.069 0.000 0.219 263 A C 2.016 179.662 177.584 0.103 0.000 1.156 263 A CA 1.307 53.428 52.037 0.140 0.000 0.671 263 A CB -0.613 18.448 19.000 0.102 0.000 0.794 263 A HN 0.579 nan 8.150 nan 0.000 0.459 264 Q N -0.849 119.009 119.800 0.098 0.000 2.435 264 Q HA -0.030 4.352 4.340 0.069 0.000 0.207 264 Q C -0.245 175.803 176.000 0.079 0.000 0.956 264 Q CA 0.633 56.480 55.803 0.073 0.000 0.917 264 Q CB 0.217 28.991 28.738 0.059 0.000 0.997 264 Q HN 0.527 nan 8.270 nan 0.000 0.497 265 D N -0.176 120.287 120.400 0.104 0.000 2.454 265 D HA 0.155 4.837 4.640 0.069 0.000 0.247 265 D C -2.201 174.155 176.300 0.093 0.000 1.129 265 D CA -2.330 51.726 54.000 0.094 0.000 0.877 265 D CB 1.542 42.405 40.800 0.106 0.000 1.082 265 D HN -0.187 nan 8.370 nan 0.000 0.537 266 P HA -0.077 nan 4.420 nan 0.000 0.228 266 P C 1.155 178.502 177.300 0.077 0.000 1.151 266 P CA 0.658 63.804 63.100 0.076 0.000 0.770 266 P CB 0.203 31.939 31.700 0.060 0.000 0.786 267 S N -2.648 113.094 115.700 0.070 0.000 2.527 267 S HA -0.051 4.461 4.470 0.069 0.000 0.222 267 S C 1.655 176.299 174.600 0.072 0.000 0.985 267 S CA 0.915 59.155 58.200 0.067 0.000 0.921 267 S CB -1.538 61.696 63.200 0.056 0.000 0.772 267 S HN 0.061 nan 8.310 nan 0.000 0.529 268 T N 1.789 116.384 114.554 0.068 0.000 2.684 268 T HA 0.292 4.683 4.350 0.069 0.000 0.267 268 T C 1.217 175.966 174.700 0.082 0.000 1.036 268 T CA 1.287 63.407 62.100 0.034 0.000 1.148 268 T CB -1.335 67.524 68.868 -0.015 0.000 0.863 268 T HN 1.236 nan 8.240 nan 0.000 0.436 269 G N -0.607 108.236 108.800 0.071 0.000 2.730 269 G HA2 -0.153 3.848 3.960 0.069 0.000 0.686 269 G HA3 -0.153 3.848 3.960 0.069 0.000 0.686 269 G C -0.465 174.362 174.900 -0.122 0.000 1.343 269 G CA -0.712 44.398 45.100 0.018 0.000 0.826 269 G HN 0.600 nan 8.290 nan 0.000 0.582 270 C N 1.217 120.269 119.300 -0.414 0.000 2.294 270 C HA 0.641 5.142 4.460 0.069 0.000 0.319 270 C C 0.286 174.949 174.990 -0.545 0.000 1.164 270 C CA -0.397 58.424 59.018 -0.328 0.000 1.497 270 C CB -0.831 26.779 27.740 -0.217 0.000 2.061 270 C HN 0.609 nan 8.230 nan 0.000 0.438 271 Y N 0.518 120.817 120.300 -0.001 0.000 2.675 271 Y HA 0.359 4.906 4.550 -0.005 0.000 0.248 271 Y C 0.788 176.787 175.900 0.163 0.000 1.161 271 Y CA -0.327 57.822 58.100 0.082 0.000 1.203 271 Y CB -0.061 38.426 38.460 0.044 0.000 1.262 271 Y HN 0.510 nan 8.280 nan 0.000 0.544 272 M N 0.624 120.331 119.600 0.178 0.000 2.188 272 M HA 0.244 4.765 4.480 0.069 0.000 0.357 272 M C -1.456 174.889 176.300 0.075 0.000 1.204 272 M CA -0.410 54.976 55.300 0.142 0.000 1.095 272 M CB 0.989 33.666 32.600 0.128 0.000 1.604 272 M HN 0.040 nan 8.290 nan 0.000 0.464 273 Y N 3.701 123.953 120.300 -0.080 0.000 2.447 273 Y HA 0.415 5.008 4.550 0.071 0.000 0.325 273 Y C -1.431 174.500 175.900 0.052 0.000 0.976 273 Y CA -1.463 56.562 58.100 -0.125 0.000 1.280 273 Y CB 0.488 38.625 38.460 -0.537 0.000 1.104 273 Y HN 0.476 nan 8.280 nan 0.000 0.486 274 Y N 6.038 126.584 120.300 0.411 0.000 2.301 274 Y HA 0.480 5.070 4.550 0.067 0.000 0.325 274 Y C -0.213 175.938 175.900 0.419 0.000 1.203 274 Y CA -0.126 58.155 58.100 0.301 0.000 1.255 274 Y CB 0.843 39.387 38.460 0.140 0.000 1.232 274 Y HN 0.467 nan 8.280 nan 0.000 0.501 275 F N -1.539 118.572 119.950 0.269 0.000 2.693 275 F HA 0.493 5.060 4.527 0.067 0.000 0.309 275 F C -1.671 174.255 175.800 0.211 0.000 1.129 275 F CA -1.478 56.634 58.000 0.185 0.000 0.948 275 F CB 1.228 40.263 39.000 0.059 0.000 1.315 275 F HN 0.308 nan 8.300 nan 0.000 0.447 276 Q N 1.780 121.758 119.800 0.297 0.000 2.261 276 Q HA 0.339 4.721 4.340 0.069 0.000 0.252 276 Q C -1.943 174.322 176.000 0.441 0.000 0.915 276 Q CA -0.714 55.220 55.803 0.219 0.000 0.915 276 Q CB 2.165 31.004 28.738 0.168 0.000 1.204 276 Q HN 0.705 nan 8.270 nan 0.000 0.421 277 Y N 3.955 124.408 120.300 0.255 0.000 2.331 277 Y HA 0.273 4.865 4.550 0.070 0.000 0.326 277 Y C -0.078 175.954 175.900 0.221 0.000 1.020 277 Y CA -0.519 57.754 58.100 0.288 0.000 1.136 277 Y CB 0.283 38.937 38.460 0.324 0.000 1.157 277 Y HN 0.839 nan 8.280 nan 0.000 0.444 278 L N 2.277 123.328 121.223 -0.286 0.000 5.891 278 L HA -0.452 3.929 4.340 0.069 0.000 0.053 278 L C 0.836 177.657 176.870 -0.081 0.000 2.528 278 L CA 1.521 56.203 54.840 -0.262 0.000 1.612 278 L CB -1.664 40.137 42.059 -0.430 0.000 2.817 278 L HN 0.636 nan 8.230 nan 0.000 0.990 279 S N 0.558 116.218 115.700 -0.068 0.000 2.582 279 S HA 0.295 4.807 4.470 0.069 0.000 0.234 279 S C -0.003 174.569 174.600 -0.047 0.000 0.961 279 S CA -0.046 58.129 58.200 -0.041 0.000 0.953 279 S CB 0.067 63.242 63.200 -0.042 0.000 0.800 279 S HN 0.231 nan 8.310 nan 0.000 0.471 280 K N 0.558 120.933 120.400 -0.041 0.000 2.433 280 K HA 0.548 4.909 4.320 0.069 0.000 0.252 280 K C -0.952 175.492 176.600 -0.260 0.000 1.015 280 K CA -0.680 55.500 56.287 -0.179 0.000 0.860 280 K CB 1.751 34.086 32.500 -0.274 0.000 1.359 280 K HN -0.102 nan 8.250 nan 0.000 0.452 281 T N 1.101 115.379 114.554 -0.461 0.000 2.823 281 T HA 0.526 4.918 4.350 0.069 0.000 0.279 281 T C -1.197 173.035 174.700 -0.780 0.000 0.998 281 T CA -0.519 61.332 62.100 -0.414 0.000 0.994 281 T CB 0.369 69.130 68.868 -0.179 0.000 0.960 281 T HN 0.304 nan 8.240 nan 0.000 0.448 282 Y N -0.049 119.956 120.300 -0.492 0.000 2.693 282 Y HA 0.737 5.327 4.550 0.068 0.000 0.331 282 Y C 0.082 175.648 175.900 -0.557 0.000 1.092 282 Y CA -1.085 56.668 58.100 -0.578 0.000 1.131 282 Y CB 1.553 39.524 38.460 -0.815 0.000 1.318 282 Y HN 0.742 nan 8.280 nan 0.000 0.510 283 C N 0.801 120.017 119.300 -0.139 0.000 2.782 283 C HA 0.734 5.235 4.460 0.069 0.000 0.328 283 C C -1.372 173.692 174.990 0.123 0.000 1.145 283 C CA -0.602 58.342 59.018 -0.125 0.000 1.358 283 C CB 0.382 27.800 27.740 -0.537 0.000 1.841 283 C HN 0.566 nan 8.230 nan 0.000 0.477 284 V N 5.291 125.354 119.914 0.248 0.000 2.353 284 V HA 0.265 4.426 4.120 0.069 0.000 0.264 284 V C 0.034 176.261 176.094 0.222 0.000 1.049 284 V CA 0.193 62.628 62.300 0.225 0.000 0.896 284 V CB 1.021 33.016 31.823 0.287 0.000 1.025 284 V HN 0.849 nan 8.190 nan 0.000 0.475 285 D N 4.974 125.458 120.400 0.141 0.000 2.411 285 D HA 0.400 5.082 4.640 0.069 0.000 0.225 285 D C 0.577 176.975 176.300 0.164 0.000 1.156 285 D CA -0.308 53.790 54.000 0.164 0.000 0.874 285 D CB 1.514 42.403 40.800 0.149 0.000 1.034 285 D HN 0.581 nan 8.370 nan 0.000 0.502 286 A N 3.240 126.193 122.820 0.222 0.000 2.684 286 A HA 0.159 4.520 4.320 0.069 0.000 0.288 286 A C 1.698 179.271 177.584 -0.018 0.000 1.337 286 A CA -0.310 51.779 52.037 0.087 0.000 0.946 286 A CB -0.151 18.846 19.000 -0.004 0.000 1.093 286 A HN 0.523 nan 8.150 nan 0.000 0.543 287 T N -0.010 114.551 114.554 0.013 0.000 2.720 287 T HA -0.121 4.270 4.350 0.069 0.000 0.268 287 T C 1.259 175.792 174.700 -0.278 0.000 1.037 287 T CA 1.101 63.113 62.100 -0.148 0.000 1.144 287 T CB -0.237 68.489 68.868 -0.236 0.000 0.864 287 T HN 0.650 nan 8.240 nan 0.000 0.444 288 R N 2.346 122.762 120.500 -0.140 0.000 2.489 288 R HA 0.000 4.382 4.340 0.069 0.000 0.287 288 R C -0.347 175.843 176.300 -0.183 0.000 1.053 288 R CA -0.038 55.989 56.100 -0.123 0.000 1.036 288 R CB 0.367 30.642 30.300 -0.041 0.000 0.966 288 R HN 0.187 nan 8.270 nan 0.000 0.432 289 E N 3.123 123.216 120.200 -0.178 0.000 2.299 289 E HA 0.031 4.422 4.350 0.069 0.000 0.272 289 E C -0.087 176.449 176.600 -0.106 0.000 1.043 289 E CA 0.367 56.663 56.400 -0.173 0.000 0.895 289 E CB 1.339 30.957 29.700 -0.138 0.000 1.011 289 E HN 0.752 nan 8.360 nan 0.000 0.432 290 T N -0.282 114.210 114.554 -0.103 0.000 2.693 290 T HA 0.316 4.707 4.350 0.069 0.000 0.278 290 T C 0.678 175.338 174.700 -0.066 0.000 0.994 290 T CA -0.841 61.219 62.100 -0.067 0.000 1.033 290 T CB 0.802 69.641 68.868 -0.049 0.000 1.342 290 T HN 0.157 nan 8.240 nan 0.000 0.538 291 N N 0.228 118.894 118.700 -0.057 0.000 2.398 291 N HA 0.093 4.874 4.740 0.069 0.000 0.188 291 N C -0.010 175.464 175.510 -0.059 0.000 1.122 291 N CA -0.002 53.017 53.050 -0.052 0.000 0.866 291 N CB -0.049 38.411 38.487 -0.044 0.000 0.970 291 N HN 0.297 nan 8.380 nan 0.000 0.462 292 R N 0.850 121.305 120.500 -0.075 0.000 2.438 292 R HA 0.173 4.554 4.340 0.069 0.000 0.287 292 R C 1.408 177.664 176.300 -0.073 0.000 1.077 292 R CA -0.155 55.894 56.100 -0.086 0.000 1.034 292 R CB 0.749 30.991 30.300 -0.096 0.000 0.993 292 R HN 0.132 nan 8.270 nan 0.000 0.459 293 L N 1.370 122.559 121.223 -0.057 0.000 2.416 293 L HA 0.091 4.472 4.340 0.069 0.000 0.216 293 L C 2.203 179.055 176.870 -0.030 0.000 1.098 293 L CA 0.840 55.660 54.840 -0.033 0.000 0.840 293 L CB -0.206 41.844 42.059 -0.014 0.000 0.981 293 L HN 0.819 nan 8.230 nan 0.000 0.462 294 G N 1.613 110.367 108.800 -0.076 0.000 2.440 294 G HA2 -0.281 3.720 3.960 0.069 0.000 0.218 294 G HA3 -0.281 3.720 3.960 0.069 0.000 0.218 294 G C 1.638 176.517 174.900 -0.036 0.000 1.154 294 G CA 0.847 45.911 45.100 -0.059 0.000 0.767 294 G HN 0.490 nan 8.290 nan 0.000 0.552 295 R N 0.150 120.501 120.500 -0.249 0.000 2.285 295 R HA 0.164 4.546 4.340 0.069 0.000 0.213 295 R C 1.773 178.202 176.300 0.215 0.000 1.068 295 R CA 0.824 56.859 56.100 -0.109 0.000 1.004 295 R CB -0.429 29.768 30.300 -0.172 0.000 0.873 295 R HN 0.394 nan 8.270 nan 0.000 0.467 296 L N 0.973 122.283 121.223 0.146 0.000 2.607 296 L HA 0.308 4.690 4.340 0.069 0.000 0.228 296 L C 0.648 177.620 176.870 0.171 0.000 1.123 296 L CA -0.289 54.648 54.840 0.162 0.000 0.890 296 L CB 0.158 42.268 42.059 0.084 0.000 1.103 296 L HN 0.091 nan 8.230 nan 0.000 0.468 297 I N 0.768 121.488 120.570 0.249 0.000 2.496 297 I HA 0.033 4.245 4.170 0.069 0.000 0.285 297 I C 0.293 176.569 176.117 0.265 0.000 1.080 297 I CA -0.086 61.373 61.300 0.264 0.000 1.404 297 I CB 0.554 38.782 38.000 0.381 0.000 1.403 297 I HN 0.176 nan 8.210 nan 0.000 0.539 298 N N 3.510 122.251 118.700 0.069 0.000 2.405 298 N HA 0.185 4.966 4.740 0.069 0.000 0.269 298 N C -0.583 174.699 175.510 -0.380 0.000 1.249 298 N CA -0.470 52.508 53.050 -0.120 0.000 0.974 298 N CB 0.528 38.895 38.487 -0.201 0.000 1.204 298 N HN 0.532 nan 8.380 nan 0.000 0.565 299 H N -1.087 117.475 119.070 -0.847 0.000 2.467 299 H HA 0.515 5.110 4.556 0.066 0.000 0.331 299 H C -0.888 174.188 175.328 -0.419 0.000 1.120 299 H CA -0.148 55.303 56.048 -0.995 0.000 1.270 299 H CB 0.769 29.731 29.762 -1.334 0.000 1.466 299 H HN 0.325 nan 8.280 nan 0.000 0.504 300 S N 2.808 117.842 115.700 -1.111 0.000 2.537 300 S HA 0.220 4.731 4.470 0.069 0.000 0.271 300 S C 0.003 174.181 174.600 -0.703 0.000 1.148 300 S CA -0.901 56.806 58.200 -0.823 0.000 0.868 300 S CB 1.232 64.236 63.200 -0.327 0.000 1.115 300 S HN 0.848 nan 8.310 nan 0.000 0.461 301 K N 1.007 121.178 120.400 -0.382 0.000 2.432 301 K HA 0.089 4.450 4.320 0.069 0.000 0.196 301 K C 0.588 177.155 176.600 -0.054 0.000 1.038 301 K CA 0.977 57.197 56.287 -0.111 0.000 0.986 301 K CB -0.244 32.268 32.500 0.021 0.000 0.782 301 K HN 0.676 nan 8.250 nan 0.000 0.485 302 C N -1.259 117.997 119.300 -0.074 0.000 2.975 302 C HA 0.533 5.034 4.460 0.069 0.000 0.234 302 C C 0.912 175.874 174.990 -0.046 0.000 1.666 302 C CA -1.507 57.491 59.018 -0.034 0.000 1.534 302 C CB -0.667 27.064 27.740 -0.015 0.000 2.642 302 C HN 0.240 nan 8.230 nan 0.000 0.516 303 G N 2.108 110.875 108.800 -0.055 0.000 2.531 303 G HA2 0.427 4.428 3.960 0.069 0.000 0.253 303 G HA3 0.427 4.428 3.960 0.069 0.000 0.253 303 G C 0.549 175.445 174.900 -0.005 0.000 1.439 303 G CA 0.186 45.261 45.100 -0.042 0.000 1.056 303 G HN 0.609 nan 8.290 nan 0.000 0.555 304 N N -2.559 116.145 118.700 0.006 0.000 2.143 304 N HA 0.172 4.954 4.740 0.069 0.000 0.222 304 N C -0.365 175.144 175.510 -0.003 0.000 1.264 304 N CA -0.321 52.730 53.050 0.003 0.000 0.897 304 N CB 0.161 38.645 38.487 -0.007 0.000 1.092 304 N HN 0.311 nan 8.380 nan 0.000 0.516 305 C N 0.192 119.510 119.300 0.030 0.000 2.707 305 C HA 0.641 5.142 4.460 0.069 0.000 0.313 305 C C -0.816 174.213 174.990 0.065 0.000 1.209 305 C CA -0.792 58.233 59.018 0.012 0.000 1.635 305 C CB 1.817 29.555 27.740 -0.005 0.000 2.206 305 C HN 0.436 nan 8.230 nan 0.000 0.485 306 Q N 0.968 120.774 119.800 0.010 0.000 2.323 306 Q HA 0.463 4.844 4.340 0.069 0.000 0.271 306 Q C -1.010 174.963 176.000 -0.044 0.000 1.048 306 Q CA -0.066 55.756 55.803 0.032 0.000 0.792 306 Q CB 1.749 30.509 28.738 0.037 0.000 1.280 306 Q HN 0.807 nan 8.270 nan 0.000 0.441 307 T N 4.055 118.579 114.554 -0.049 0.000 2.869 307 T HA 0.384 4.776 4.350 0.069 0.000 0.295 307 T C -0.537 174.107 174.700 -0.094 0.000 0.987 307 T CA -0.267 61.744 62.100 -0.148 0.000 1.109 307 T CB 0.551 69.307 68.868 -0.187 0.000 0.932 307 T HN 0.576 nan 8.240 nan 0.000 0.518 308 K N 1.901 122.229 120.400 -0.120 0.000 2.512 308 K HA 0.595 4.956 4.320 0.069 0.000 0.263 308 K C -1.317 175.226 176.600 -0.096 0.000 0.966 308 K CA -1.066 55.182 56.287 -0.064 0.000 0.851 308 K CB 1.378 33.880 32.500 0.003 0.000 1.395 308 K HN 0.346 nan 8.250 nan 0.000 0.440 309 L N 2.366 123.554 121.223 -0.057 0.000 2.367 309 L HA 0.221 4.603 4.340 0.069 0.000 0.275 309 L C -0.724 176.173 176.870 0.046 0.000 1.129 309 L CA -0.279 54.523 54.840 -0.063 0.000 0.839 309 L CB 0.362 42.430 42.059 0.016 0.000 1.133 309 L HN 0.737 nan 8.230 nan 0.000 0.453 310 H N 2.540 121.580 119.070 -0.049 0.000 2.991 310 H HA 0.239 4.837 4.556 0.069 0.000 0.304 310 H C -1.060 174.283 175.328 0.025 0.000 1.040 310 H CA -0.996 55.057 56.048 0.008 0.000 1.410 310 H CB 0.611 30.387 29.762 0.023 0.000 1.529 310 H HN 0.592 nan 8.280 nan 0.000 0.509 311 D N 4.635 124.959 120.400 -0.125 0.000 2.225 311 D HA 0.213 4.895 4.640 0.069 0.000 0.249 311 D C -0.143 176.144 176.300 -0.022 0.000 1.052 311 D CA -0.524 53.446 54.000 -0.050 0.000 0.909 311 D CB 1.660 42.432 40.800 -0.047 0.000 1.186 311 D HN 0.467 nan 8.370 nan 0.000 0.431 312 I N 0.994 121.625 120.570 0.102 0.000 2.448 312 I HA 0.096 4.307 4.170 0.069 0.000 0.281 312 I C -0.371 175.786 176.117 0.067 0.000 1.027 312 I CA -0.708 60.642 61.300 0.084 0.000 1.111 312 I CB 1.157 39.228 38.000 0.118 0.000 1.236 312 I HN 0.399 nan 8.210 nan 0.000 0.452 313 D N 5.505 125.930 120.400 0.041 0.000 2.686 313 D HA -0.199 4.483 4.640 0.069 0.000 0.235 313 D C 1.117 177.448 176.300 0.053 0.000 1.160 313 D CA 1.718 55.743 54.000 0.041 0.000 0.645 313 D CB -0.637 40.184 40.800 0.035 0.000 1.039 313 D HN 1.112 nan 8.370 nan 0.000 0.423 314 G N -1.802 107.046 108.800 0.079 0.000 2.159 314 G HA2 -0.253 3.749 3.960 0.069 0.000 0.256 314 G HA3 -0.253 3.749 3.960 0.069 0.000 0.256 314 G C 0.324 175.263 174.900 0.066 0.000 0.977 314 G CA 0.238 45.418 45.100 0.132 0.000 0.652 314 G HN 0.916 nan 8.290 nan 0.000 0.531 315 V N 2.879 122.770 119.914 -0.039 0.000 2.370 315 V HA 0.530 4.691 4.120 0.069 0.000 0.283 315 V C -1.659 174.208 176.094 -0.379 0.000 1.023 315 V CA -1.628 60.552 62.300 -0.199 0.000 0.857 315 V CB 1.937 33.689 31.823 -0.119 0.000 0.985 315 V HN 0.200 nan 8.190 nan 0.000 0.443 316 P HA 0.335 nan 4.420 nan 0.000 0.279 316 P C -0.978 175.927 177.300 -0.658 0.000 1.239 316 P CA -0.131 62.523 63.100 -0.743 0.000 0.789 316 P CB 0.799 31.902 31.700 -0.995 0.000 0.933 317 H N 1.964 120.862 119.070 -0.287 0.000 2.600 317 H HA 0.363 4.960 4.556 0.068 0.000 0.357 317 H C -0.215 174.922 175.328 -0.318 0.000 1.106 317 H CA -0.807 55.106 56.048 -0.225 0.000 1.193 317 H CB 1.864 31.591 29.762 -0.059 0.000 1.594 317 H HN 0.298 nan 8.280 nan 0.000 0.526 318 L N 5.127 126.166 121.223 -0.306 0.000 2.265 318 L HA 0.373 4.755 4.340 0.069 0.000 0.288 318 L C 0.415 177.184 176.870 -0.169 0.000 1.058 318 L CA -0.447 54.154 54.840 -0.397 0.000 0.809 318 L CB 0.449 42.115 42.059 -0.655 0.000 1.179 318 L HN 0.436 nan 8.230 nan 0.000 0.429 319 I N 0.950 121.432 120.570 -0.147 0.000 2.646 319 I HA 0.527 4.738 4.170 0.069 0.000 0.299 319 I C -1.155 174.832 176.117 -0.218 0.000 1.036 319 I CA -1.088 60.136 61.300 -0.128 0.000 1.074 319 I CB 2.086 40.090 38.000 0.006 0.000 1.258 319 I HN 0.239 nan 8.210 nan 0.000 0.430 320 L N 6.156 127.188 121.223 -0.318 0.000 2.275 320 L HA 0.498 4.879 4.340 0.069 0.000 0.288 320 L C -0.210 176.464 176.870 -0.327 0.000 1.046 320 L CA -0.259 54.392 54.840 -0.314 0.000 0.805 320 L CB 1.234 43.095 42.059 -0.330 0.000 1.193 320 L HN 0.445 nan 8.230 nan 0.000 0.426 321 I N 2.500 122.956 120.570 -0.189 0.000 2.493 321 I HA 0.489 4.700 4.170 0.069 0.000 0.298 321 I C 0.451 176.510 176.117 -0.096 0.000 0.998 321 I CA -0.939 60.292 61.300 -0.115 0.000 1.137 321 I CB 1.772 39.755 38.000 -0.028 0.000 1.310 321 I HN 0.621 nan 8.210 nan 0.000 0.445 322 A N 3.755 126.533 122.820 -0.070 0.000 2.492 322 A HA 0.278 4.640 4.320 0.069 0.000 0.254 322 A C 1.081 178.666 177.584 0.001 0.000 1.091 322 A CA 0.172 52.182 52.037 -0.044 0.000 0.768 322 A CB 0.025 19.035 19.000 0.017 0.000 1.028 322 A HN 0.860 nan 8.150 nan 0.000 0.498 323 S N 1.947 117.649 115.700 0.004 0.000 2.558 323 S HA 0.192 4.703 4.470 0.069 0.000 0.217 323 S C 0.642 175.258 174.600 0.027 0.000 0.975 323 S CA 0.268 58.480 58.200 0.020 0.000 0.912 323 S CB -0.225 62.990 63.200 0.025 0.000 0.776 323 S HN 0.969 nan 8.310 nan 0.000 0.526 324 R N -0.687 119.830 120.500 0.029 0.000 2.733 324 R HA 0.535 4.917 4.340 0.069 0.000 0.272 324 R C -2.232 174.098 176.300 0.050 0.000 1.029 324 R CA -1.004 55.118 56.100 0.035 0.000 0.888 324 R CB -0.188 30.129 30.300 0.028 0.000 1.251 324 R HN -0.146 nan 8.270 nan 0.000 0.464 325 D N 0.794 121.227 120.400 0.054 0.000 2.488 325 D HA 0.219 4.900 4.640 0.069 0.000 0.238 325 D C -0.235 176.112 176.300 0.077 0.000 1.138 325 D CA 0.503 54.546 54.000 0.073 0.000 0.873 325 D CB 0.558 41.392 40.800 0.056 0.000 1.183 325 D HN 0.330 nan 8.370 nan 0.000 0.458 326 I N 1.361 122.004 120.570 0.121 0.000 2.465 326 I HA 0.440 4.651 4.170 0.069 0.000 0.291 326 I C 0.177 176.376 176.117 0.136 0.000 1.014 326 I CA -1.056 60.319 61.300 0.124 0.000 1.093 326 I CB 1.846 39.934 38.000 0.146 0.000 1.267 326 I HN 0.286 nan 8.210 nan 0.000 0.431 327 A N 4.534 127.409 122.820 0.090 0.000 2.316 327 A HA 0.761 5.122 4.320 0.069 0.000 0.284 327 A C 0.397 178.032 177.584 0.085 0.000 1.115 327 A CA -0.457 51.623 52.037 0.071 0.000 0.812 327 A CB 0.670 19.696 19.000 0.043 0.000 1.064 327 A HN 0.858 nan 8.150 nan 0.000 0.489 328 A N 0.617 123.475 122.820 0.064 0.000 2.567 328 A HA 0.457 4.818 4.320 0.069 0.000 0.240 328 A C 1.569 179.181 177.584 0.048 0.000 1.053 328 A CA 0.996 53.068 52.037 0.058 0.000 0.755 328 A CB -0.751 18.265 19.000 0.027 0.000 0.978 328 A HN 2.735 nan 8.150 nan 0.000 0.507 329 G N 1.451 110.282 108.800 0.052 0.000 2.232 329 G HA2 -0.180 3.821 3.960 0.069 0.000 0.226 329 G HA3 -0.180 3.821 3.960 0.069 0.000 0.226 329 G C 0.077 174.996 174.900 0.032 0.000 0.996 329 G CA 0.270 45.391 45.100 0.035 0.000 0.626 329 G HN 0.849 nan 8.290 nan 0.000 0.509 330 E N 1.188 121.414 120.200 0.042 0.000 2.354 330 E HA 0.330 4.722 4.350 0.069 0.000 0.269 330 E C 0.214 176.826 176.600 0.020 0.000 1.036 330 E CA -0.354 56.062 56.400 0.028 0.000 0.876 330 E CB 1.059 30.778 29.700 0.032 0.000 1.009 330 E HN 0.462 nan 8.360 nan 0.000 0.416 331 E N 3.125 123.327 120.200 0.003 0.000 2.376 331 E HA 0.026 4.417 4.350 0.069 0.000 0.266 331 E C -0.583 176.009 176.600 -0.012 0.000 1.009 331 E CA -0.297 56.100 56.400 -0.006 0.000 0.902 331 E CB 0.526 30.213 29.700 -0.021 0.000 0.972 331 E HN 0.337 nan 8.360 nan 0.000 0.439 332 L N 5.740 126.955 121.223 -0.013 0.000 2.416 332 L HA 0.263 4.644 4.340 0.069 0.000 0.272 332 L C -0.141 176.741 176.870 0.020 0.000 1.161 332 L CA 0.036 54.866 54.840 -0.017 0.000 0.845 332 L CB 0.162 42.196 42.059 -0.043 0.000 1.119 332 L HN 0.469 nan 8.230 nan 0.000 0.464 333 L N 4.192 125.436 121.223 0.034 0.000 2.472 333 L HA 0.532 4.913 4.340 0.069 0.000 0.260 333 L C -1.045 175.886 176.870 0.103 0.000 0.963 333 L CA -0.796 54.047 54.840 0.005 0.000 0.829 333 L CB 2.119 44.120 42.059 -0.097 0.000 1.348 333 L HN 0.508 nan 8.230 nan 0.000 0.408 334 Y N -1.240 119.059 120.300 -0.002 0.000 2.644 334 Y HA 0.623 5.214 4.550 0.068 0.000 0.338 334 Y C -1.133 174.793 175.900 0.043 0.000 1.119 334 Y CA -1.322 56.801 58.100 0.038 0.000 1.060 334 Y CB 1.212 39.746 38.460 0.123 0.000 1.294 334 Y HN 0.427 nan 8.280 nan 0.000 0.472 335 D N 0.991 121.512 120.400 0.202 0.000 2.339 335 D HA 0.104 4.786 4.640 0.069 0.000 0.241 335 D C 0.193 176.753 176.300 0.434 0.000 1.183 335 D CA -0.030 54.074 54.000 0.172 0.000 0.859 335 D CB 0.357 41.261 40.800 0.173 0.000 1.067 335 D HN 0.597 nan 8.370 nan 0.000 0.484 336 Y N 2.587 123.047 120.300 0.267 0.000 2.403 336 Y HA 0.007 4.591 4.550 0.056 0.000 0.291 336 Y C 2.261 178.179 175.900 0.029 0.000 1.143 336 Y CA 1.038 59.151 58.100 0.023 0.000 1.257 336 Y CB -0.569 37.828 38.460 -0.104 0.000 0.984 336 Y HN 0.722 nan 8.280 nan 0.000 0.550 337 G N 0.123 109.073 108.800 0.249 0.000 2.143 337 G HA2 -0.273 3.729 3.960 0.069 0.000 0.248 337 G HA3 -0.273 3.729 3.960 0.069 0.000 0.248 337 G C -0.211 174.731 174.900 0.070 0.000 0.991 337 G CA 0.347 45.542 45.100 0.159 0.000 0.689 337 G HN 0.369 nan 8.290 nan 0.000 0.522 338 D N -0.105 120.302 120.400 0.011 0.000 2.396 338 D HA 0.472 5.154 4.640 0.069 0.000 0.225 338 D C 1.454 177.703 176.300 -0.084 0.000 1.121 338 D CA -0.811 53.156 54.000 -0.054 0.000 0.853 338 D CB 0.445 41.184 40.800 -0.102 0.000 1.043 338 D HN 0.108 nan 8.370 nan 0.000 0.500 339 R N 1.799 122.265 120.500 -0.057 0.000 2.359 339 R HA 0.087 4.469 4.340 0.069 0.000 0.231 339 R C 0.621 176.876 176.300 -0.074 0.000 0.913 339 R CA -0.226 55.836 56.100 -0.063 0.000 1.075 339 R CB -0.442 29.838 30.300 -0.033 0.000 1.087 339 R HN 0.248 nan 8.270 nan 0.000 0.515 340 S N 1.477 117.128 115.700 -0.081 0.000 2.533 340 S HA 0.015 4.526 4.470 0.069 0.000 0.282 340 S C 1.409 175.959 174.600 -0.084 0.000 1.304 340 S CA -0.306 57.849 58.200 -0.075 0.000 1.063 340 S CB 1.164 64.320 63.200 -0.073 0.000 0.881 340 S HN 0.239 nan 8.310 nan 0.000 0.493 341 K N 5.198 125.556 120.400 -0.071 0.000 2.063 341 K HA -0.090 4.271 4.320 0.069 0.000 0.208 341 K C 1.973 178.527 176.600 -0.077 0.000 1.048 341 K CA 2.123 58.366 56.287 -0.074 0.000 0.928 341 K CB -0.764 31.701 32.500 -0.058 0.000 0.713 341 K HN 0.685 nan 8.250 nan 0.000 0.442 342 A N -0.039 122.743 122.820 -0.064 0.000 1.930 342 A HA -0.082 4.279 4.320 0.069 0.000 0.217 342 A C 2.256 179.807 177.584 -0.055 0.000 1.175 342 A CA 1.882 53.885 52.037 -0.056 0.000 0.627 342 A CB -0.721 18.256 19.000 -0.040 0.000 0.815 342 A HN 0.387 nan 8.150 nan 0.000 0.443 343 S N -0.117 115.548 115.700 -0.058 0.000 2.356 343 S HA -0.102 4.410 4.470 0.069 0.000 0.223 343 S C 1.801 176.339 174.600 -0.103 0.000 1.032 343 S CA 1.492 59.668 58.200 -0.041 0.000 1.005 343 S CB -0.460 62.679 63.200 -0.102 0.000 0.867 343 S HN 0.548 nan 8.310 nan 0.000 0.449 344 I N 1.308 121.777 120.570 -0.168 0.000 2.286 344 I HA -0.164 4.047 4.170 0.069 0.000 0.248 344 I C 2.645 178.640 176.117 -0.204 0.000 1.115 344 I CA 1.184 62.346 61.300 -0.230 0.000 1.392 344 I CB -0.315 37.567 38.000 -0.197 0.000 1.065 344 I HN 0.233 nan 8.210 nan 0.000 0.418 345 E N 1.653 121.763 120.200 -0.149 0.000 2.085 345 E HA -0.216 4.176 4.350 0.069 0.000 0.194 345 E C 2.045 178.540 176.600 -0.176 0.000 0.994 345 E CA 1.931 58.250 56.400 -0.134 0.000 0.801 345 E CB -0.160 29.481 29.700 -0.098 0.000 0.743 345 E HN 0.429 nan 8.360 nan 0.000 0.453 346 A N -0.611 122.078 122.820 -0.218 0.000 2.072 346 A HA -0.008 4.353 4.320 0.069 0.000 0.216 346 A C 0.383 177.544 177.584 -0.705 0.000 1.156 346 A CA 0.707 52.508 52.037 -0.394 0.000 0.701 346 A CB -0.126 18.648 19.000 -0.378 0.000 0.816 346 A HN 0.333 nan 8.150 nan 0.000 0.458 347 H N -1.277 117.602 119.070 -0.319 0.000 2.429 347 H HA 0.205 4.798 4.556 0.061 0.000 0.231 347 H C -2.366 172.422 175.328 -0.899 0.000 1.416 347 H CA -1.460 54.201 56.048 -0.645 0.000 1.443 347 H CB 0.689 29.929 29.762 -0.869 0.000 1.591 347 H HN 0.223 nan 8.280 nan 0.000 0.507 348 P HA -0.145 nan 4.420 nan 0.000 0.222 348 P C 1.819 178.987 177.300 -0.220 0.000 1.147 348 P CA 0.883 63.823 63.100 -0.266 0.000 0.790 348 P CB -0.129 31.515 31.700 -0.093 0.000 0.780 349 W N -0.860 120.443 121.300 0.006 0.000 2.468 349 W HA -0.023 4.690 4.660 0.089 0.000 0.262 349 W C 0.985 177.500 176.519 -0.007 0.000 1.241 349 W CA 0.177 57.535 57.345 0.021 0.000 1.232 349 W CB -1.694 27.776 29.460 0.017 0.000 1.124 349 W HN -0.043 nan 8.180 nan 0.000 0.597 350 L N 1.391 122.274 121.223 -0.567 0.000 2.353 350 L HA -0.142 4.240 4.340 0.069 0.000 0.220 350 L C 2.575 179.331 176.870 -0.190 0.000 1.133 350 L CA 1.298 55.806 54.840 -0.553 0.000 0.798 350 L CB -0.506 41.099 42.059 -0.757 0.000 0.922 350 L HN -0.080 nan 8.230 nan 0.000 0.445 351 K N -1.280 119.000 120.400 -0.199 0.000 2.283 351 K HA -0.041 4.320 4.320 0.069 0.000 0.202 351 K C 0.360 176.695 176.600 -0.442 0.000 1.048 351 K CA 0.701 56.792 56.287 -0.326 0.000 0.948 351 K CB 0.064 32.303 32.500 -0.436 0.000 0.742 351 K HN 0.360 nan 8.250 nan 0.000 0.458 352 H N 0.000 119.140 119.070 0.117 0.000 2.539 352 H HA 0.000 4.596 4.556 0.067 0.000 0.296 352 H CA 0.000 56.101 56.048 0.089 0.000 1.023 352 H CB 0.000 29.795 29.762 0.056 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496