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 3f9w_1_B DATA FIRST_RESID 193 DATA SEQUENCE KSKAELQSEE RKRIDELIES GKEEGMKIDL IDGKGRGVIA TKQFSRGDFV DATA SEQUENCE VEYHGDLIEI TDAKKREALY AQDPSTGCYM YYFQYLSKTY CVDATRETNR DATA SEQUENCE LGRLINHSKC GNCQTKLHDI DGVPHLILIA SRDIAAGEEL LFDYGDRSKA DATA SEQUENCE SIEAHPWLKH 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 193 K HA 0.000 nan 4.320 nan 0.000 0.191 193 K C 0.000 176.603 176.600 0.005 0.000 0.988 193 K CA 0.000 56.289 56.287 0.004 0.000 0.838 193 K CB 0.000 32.502 32.500 0.004 0.000 1.064 194 S N 0.564 116.267 115.700 0.005 0.000 2.600 194 S HA 0.150 4.659 4.470 0.066 0.000 0.265 194 S C 1.098 175.703 174.600 0.008 0.000 1.325 194 S CA -0.363 57.841 58.200 0.006 0.000 1.002 194 S CB 1.507 64.711 63.200 0.006 0.000 0.921 194 S HN 0.771 nan 8.310 nan 0.000 0.554 195 K N 0.758 121.163 120.400 0.009 0.000 2.063 195 K HA -0.150 4.209 4.320 0.066 0.000 0.208 195 K C 2.268 178.875 176.600 0.011 0.000 1.048 195 K CA 1.382 57.676 56.287 0.011 0.000 0.928 195 K CB -0.915 31.592 32.500 0.012 0.000 0.713 195 K HN 0.775 nan 8.250 nan 0.000 0.442 196 A N 1.406 124.232 122.820 0.010 0.000 1.883 196 A HA -0.226 4.133 4.320 0.066 0.000 0.217 196 A C 1.881 179.471 177.584 0.009 0.000 1.186 196 A CA 1.892 53.935 52.037 0.009 0.000 0.624 196 A CB -0.555 18.450 19.000 0.007 0.000 0.822 196 A HN 0.482 nan 8.150 nan 0.000 0.444 197 E N -0.312 119.892 120.200 0.007 0.000 2.077 197 E HA -0.154 4.236 4.350 0.066 0.000 0.193 197 E C 1.993 178.597 176.600 0.007 0.000 0.989 197 E CA 1.219 57.623 56.400 0.006 0.000 0.800 197 E CB -0.300 29.402 29.700 0.004 0.000 0.746 197 E HN 0.625 nan 8.360 nan 0.000 0.452 198 L N 0.756 121.984 121.223 0.009 0.000 2.046 198 L HA -0.235 4.144 4.340 0.066 0.000 0.208 198 L C 2.580 179.459 176.870 0.015 0.000 1.077 198 L CA 1.280 56.127 54.840 0.011 0.000 0.747 198 L CB -0.308 41.758 42.059 0.012 0.000 0.896 198 L HN 0.150 nan 8.230 nan 0.000 0.432 199 Q N -1.058 118.753 119.800 0.017 0.000 2.079 199 Q HA -0.195 4.185 4.340 0.066 0.000 0.200 199 Q C 2.485 178.499 176.000 0.023 0.000 0.974 199 Q CA 1.699 57.516 55.803 0.023 0.000 0.840 199 Q CB -0.137 28.615 28.738 0.023 0.000 0.898 199 Q HN 0.401 nan 8.270 nan 0.000 0.430 200 S N 0.776 116.486 115.700 0.016 0.000 2.356 200 S HA -0.207 4.303 4.470 0.066 0.000 0.223 200 S C 1.689 176.296 174.600 0.011 0.000 1.032 200 S CA 1.406 59.614 58.200 0.013 0.000 1.005 200 S CB -0.054 63.151 63.200 0.008 0.000 0.867 200 S HN 0.332 nan 8.310 nan 0.000 0.449 201 E N 0.129 120.333 120.200 0.007 0.000 2.106 201 E HA -0.163 4.226 4.350 0.066 0.000 0.192 201 E C 2.118 178.718 176.600 0.000 0.000 0.984 201 E CA 1.268 57.669 56.400 0.001 0.000 0.806 201 E CB -0.160 29.539 29.700 -0.001 0.000 0.750 201 E HN 0.576 nan 8.360 nan 0.000 0.458 202 E N 1.556 121.762 120.200 0.010 0.000 2.051 202 E HA -0.202 4.187 4.350 0.066 0.000 0.192 202 E C 2.001 178.613 176.600 0.020 0.000 0.991 202 E CA 1.316 57.725 56.400 0.014 0.000 0.799 202 E CB -0.051 29.666 29.700 0.029 0.000 0.748 202 E HN 0.057 nan 8.360 nan 0.000 0.449 203 R N 0.279 120.807 120.500 0.046 0.000 2.091 203 R HA -0.138 4.242 4.340 0.066 0.000 0.238 203 R C 2.159 178.489 176.300 0.050 0.000 1.136 203 R CA 1.977 58.133 56.100 0.093 0.000 0.959 203 R CB -0.076 30.275 30.300 0.085 0.000 0.856 203 R HN 0.076 nan 8.270 nan 0.000 0.437 204 K N -0.308 120.098 120.400 0.012 0.000 2.147 204 K HA -0.125 4.235 4.320 0.066 0.000 0.205 204 K C 2.254 178.818 176.600 -0.060 0.000 1.049 204 K CA 1.412 57.689 56.287 -0.016 0.000 0.936 204 K CB -0.075 32.416 32.500 -0.016 0.000 0.722 204 K HN 0.202 nan 8.250 nan 0.000 0.446 205 R N 0.489 120.948 120.500 -0.068 0.000 2.081 205 R HA -0.064 4.316 4.340 0.066 0.000 0.235 205 R C 2.222 178.394 176.300 -0.212 0.000 1.131 205 R CA 1.058 57.091 56.100 -0.112 0.000 0.960 205 R CB -0.233 30.017 30.300 -0.082 0.000 0.856 205 R HN 0.137 nan 8.270 nan 0.000 0.436 206 I N 1.361 121.796 120.570 -0.225 0.000 2.202 206 I HA -0.228 3.981 4.170 0.066 0.000 0.242 206 I C 1.586 177.431 176.117 -0.454 0.000 1.091 206 I CA 1.460 62.500 61.300 -0.433 0.000 1.368 206 I CB -1.171 36.568 38.000 -0.435 0.000 1.058 206 I HN 0.097 nan 8.210 nan 0.000 0.410 207 D N 0.725 120.989 120.400 -0.226 0.000 2.123 207 D HA -0.233 4.446 4.640 0.066 0.000 0.196 207 D C 2.103 178.282 176.300 -0.201 0.000 0.992 207 D CA 1.320 55.227 54.000 -0.154 0.000 0.833 207 D CB -0.119 40.664 40.800 -0.028 0.000 0.954 207 D HN 0.344 nan 8.370 nan 0.000 0.455 208 E N 0.508 120.594 120.200 -0.191 0.000 2.106 208 E HA -0.073 4.317 4.350 0.066 0.000 0.192 208 E C 2.159 178.627 176.600 -0.221 0.000 0.984 208 E CA 0.592 56.891 56.400 -0.168 0.000 0.806 208 E CB -0.360 29.262 29.700 -0.130 0.000 0.750 208 E HN 0.251 nan 8.360 nan 0.000 0.458 209 L N -0.042 120.972 121.223 -0.350 0.000 2.093 209 L HA -0.109 4.270 4.340 0.066 0.000 0.208 209 L C 2.455 179.103 176.870 -0.370 0.000 1.085 209 L CA 0.962 55.537 54.840 -0.442 0.000 0.755 209 L CB -0.332 41.202 42.059 -0.875 0.000 0.904 209 L HN 0.208 nan 8.230 nan 0.000 0.435 210 I N -0.349 119.981 120.570 -0.401 0.000 2.179 210 I HA -0.275 3.934 4.170 0.066 0.000 0.242 210 I C 2.419 178.435 176.117 -0.167 0.000 1.088 210 I CA 1.398 62.544 61.300 -0.257 0.000 1.357 210 I CB -0.226 37.546 38.000 -0.381 0.000 1.051 210 I HN 0.257 nan 8.210 nan 0.000 0.409 211 E N 0.390 120.490 120.200 -0.166 0.000 2.106 211 E HA -0.182 4.207 4.350 0.066 0.000 0.192 211 E C 2.258 178.813 176.600 -0.074 0.000 0.984 211 E CA 1.656 57.999 56.400 -0.095 0.000 0.806 211 E CB -0.078 29.573 29.700 -0.082 0.000 0.750 211 E HN 0.529 nan 8.360 nan 0.000 0.458 212 S N -0.623 115.021 115.700 -0.094 0.000 2.436 212 S HA 0.057 4.567 4.470 0.066 0.000 0.228 212 S C 1.812 176.368 174.600 -0.074 0.000 1.014 212 S CA 0.558 58.712 58.200 -0.075 0.000 0.950 212 S CB 0.152 63.305 63.200 -0.078 0.000 0.784 212 S HN 0.369 nan 8.310 nan 0.000 0.504 213 G N 1.463 110.213 108.800 -0.083 0.000 2.155 213 G HA2 -0.343 3.657 3.960 0.066 0.000 0.257 213 G HA3 -0.343 3.657 3.960 0.066 0.000 0.257 213 G C -0.019 174.853 174.900 -0.047 0.000 0.983 213 G CA 0.484 45.531 45.100 -0.087 0.000 0.676 213 G HN 0.777 nan 8.290 nan 0.000 0.528 214 K N 0.879 121.261 120.400 -0.030 0.000 2.447 214 K HA 0.298 4.657 4.320 0.066 0.000 0.281 214 K C 0.143 176.783 176.600 0.066 0.000 1.031 214 K CA 0.393 56.681 56.287 0.001 0.000 1.019 214 K CB 0.074 32.566 32.500 -0.013 0.000 0.918 214 K HN 0.397 nan 8.250 nan 0.000 0.476 215 E N 4.344 124.582 120.200 0.063 0.000 3.303 215 E HA 0.083 4.472 4.350 0.066 0.000 0.215 215 E C -1.082 175.576 176.600 0.097 0.000 1.181 215 E CA -0.260 56.198 56.400 0.097 0.000 0.998 215 E CB 1.031 30.758 29.700 0.046 0.000 1.312 215 E HN 0.580 nan 8.360 nan 0.000 0.412 216 E N -0.308 119.967 120.200 0.125 0.000 2.314 216 E HA 0.392 4.781 4.350 0.066 0.000 0.262 216 E C 0.842 177.544 176.600 0.169 0.000 1.093 216 E CA -0.129 56.333 56.400 0.103 0.000 0.908 216 E CB 1.103 30.840 29.700 0.062 0.000 1.091 216 E HN 0.528 nan 8.360 nan 0.000 0.425 217 G N 1.247 110.116 108.800 0.114 0.000 2.136 217 G HA2 -0.273 3.726 3.960 0.066 0.000 0.242 217 G HA3 -0.273 3.726 3.960 0.066 0.000 0.242 217 G C -0.101 174.947 174.900 0.247 0.000 0.989 217 G CA 0.253 45.434 45.100 0.137 0.000 0.682 217 G HN 0.307 nan 8.290 nan 0.000 0.522 218 M N -0.578 119.117 119.600 0.158 0.000 2.484 218 M HA 0.566 5.086 4.480 0.066 0.000 0.289 218 M C -0.294 176.046 176.300 0.066 0.000 1.206 218 M CA -0.854 54.517 55.300 0.119 0.000 0.892 218 M CB 2.684 35.338 32.600 0.089 0.000 1.712 218 M HN 0.306 nan 8.290 nan 0.000 0.462 219 K N 1.621 122.051 120.400 0.050 0.000 2.482 219 K HA 0.764 5.123 4.320 0.066 0.000 0.257 219 K C -1.535 175.078 176.600 0.023 0.000 0.969 219 K CA -0.837 55.469 56.287 0.031 0.000 0.842 219 K CB 2.026 34.541 32.500 0.027 0.000 1.359 219 K HN 0.645 nan 8.250 nan 0.000 0.441 220 I N 1.490 122.069 120.570 0.015 0.000 2.474 220 I HA 0.224 4.434 4.170 0.066 0.000 0.287 220 I C -0.435 175.687 176.117 0.008 0.000 1.048 220 I CA -0.052 61.255 61.300 0.011 0.000 1.383 220 I CB 1.039 39.043 38.000 0.007 0.000 1.412 220 I HN 0.707 nan 8.210 nan 0.000 0.531 221 D N 4.810 125.214 120.400 0.006 0.000 2.602 221 D HA 0.437 5.116 4.640 0.066 0.000 0.236 221 D C -1.030 175.268 176.300 -0.003 0.000 1.209 221 D CA -0.523 53.478 54.000 0.002 0.000 0.831 221 D CB 1.790 42.592 40.800 0.002 0.000 1.478 221 D HN 0.247 nan 8.370 nan 0.000 0.438 222 L N 1.997 123.217 121.223 -0.006 0.000 2.367 222 L HA 0.364 4.744 4.340 0.066 0.000 0.275 222 L C -0.196 176.664 176.870 -0.018 0.000 1.129 222 L CA -0.453 54.380 54.840 -0.011 0.000 0.839 222 L CB 0.534 42.587 42.059 -0.009 0.000 1.133 222 L HN 0.293 nan 8.230 nan 0.000 0.453 223 I N 2.310 122.863 120.570 -0.029 0.000 2.406 223 I HA 0.174 4.384 4.170 0.066 0.000 0.290 223 I C -0.056 176.034 176.117 -0.046 0.000 0.999 223 I CA -0.655 60.621 61.300 -0.039 0.000 1.124 223 I CB 1.486 39.454 38.000 -0.054 0.000 1.289 223 I HN 0.486 nan 8.210 nan 0.000 0.441 224 D N 4.607 124.985 120.400 -0.036 0.000 2.520 224 D HA 0.273 4.953 4.640 0.066 0.000 0.243 224 D C 1.303 177.576 176.300 -0.045 0.000 1.160 224 D CA 1.840 55.821 54.000 -0.032 0.000 0.877 224 D CB 0.594 41.381 40.800 -0.022 0.000 1.150 224 D HN 0.898 nan 8.370 nan 0.000 0.494 225 G N 3.889 112.663 108.800 -0.043 0.000 2.199 225 G HA2 -0.331 3.668 3.960 0.066 0.000 0.254 225 G HA3 -0.331 3.668 3.960 0.066 0.000 0.254 225 G C 1.039 175.871 174.900 -0.112 0.000 0.982 225 G CA 0.617 45.685 45.100 -0.052 0.000 0.632 225 G HN 0.576 nan 8.290 nan 0.000 0.529 226 K N 0.005 120.325 120.400 -0.133 0.000 2.402 226 K HA 0.468 4.827 4.320 0.066 0.000 0.203 226 K C 1.574 178.077 176.600 -0.162 0.000 1.077 226 K CA 0.523 56.679 56.287 -0.218 0.000 1.051 226 K CB 1.300 33.664 32.500 -0.225 0.000 0.907 226 K HN 1.341 nan 8.250 nan 0.000 0.554 227 G N 2.391 111.138 108.800 -0.089 0.000 2.496 227 G HA2 -0.299 3.701 3.960 0.066 0.000 0.243 227 G HA3 -0.299 3.701 3.960 0.066 0.000 0.243 227 G C -0.722 174.158 174.900 -0.033 0.000 1.176 227 G CA -0.482 44.590 45.100 -0.046 0.000 0.940 227 G HN 0.219 nan 8.290 nan 0.000 0.573 228 R N 0.505 120.999 120.500 -0.010 0.000 2.560 228 R HA 0.573 4.952 4.340 0.066 0.000 0.270 228 R C 0.686 176.982 176.300 -0.007 0.000 1.074 228 R CA 0.386 56.486 56.100 -0.000 0.000 1.140 228 R CB 0.945 31.257 30.300 0.021 0.000 1.073 228 R HN 1.214 nan 8.270 nan 0.000 0.527 229 G N -0.323 108.475 108.800 -0.003 0.000 2.721 229 G HA2 0.494 4.493 3.960 0.066 0.000 0.296 229 G HA3 0.494 4.493 3.960 0.066 0.000 0.296 229 G C -1.672 173.236 174.900 0.012 0.000 1.383 229 G CA -0.546 44.554 45.100 0.000 0.000 0.788 229 G HN 0.344 nan 8.290 nan 0.000 0.500 230 V N 1.180 121.104 119.914 0.018 0.000 2.487 230 V HA 0.500 4.660 4.120 0.066 0.000 0.298 230 V C -0.524 175.580 176.094 0.016 0.000 1.028 230 V CA -0.756 61.556 62.300 0.020 0.000 0.860 230 V CB 1.451 33.289 31.823 0.025 0.000 0.991 230 V HN 0.545 nan 8.190 nan 0.000 0.427 231 I N 3.411 123.996 120.570 0.024 0.000 2.412 231 I HA 0.586 4.795 4.170 0.066 0.000 0.296 231 I C 0.677 176.834 176.117 0.066 0.000 0.987 231 I CA -0.481 60.839 61.300 0.033 0.000 1.180 231 I CB 1.807 39.825 38.000 0.028 0.000 1.340 231 I HN 0.709 nan 8.210 nan 0.000 0.455 232 A N 3.854 126.731 122.820 0.095 0.000 2.450 232 A HA 0.404 4.764 4.320 0.066 0.000 0.255 232 A C 0.969 178.639 177.584 0.144 0.000 1.096 232 A CA -0.048 52.109 52.037 0.201 0.000 0.778 232 A CB -0.027 19.144 19.000 0.284 0.000 1.031 232 A HN 0.870 nan 8.150 nan 0.000 0.494 233 T N -1.150 113.488 114.554 0.140 0.000 3.054 233 T HA 0.301 4.691 4.350 0.066 0.000 0.255 233 T C 0.264 174.976 174.700 0.020 0.000 1.035 233 T CA 0.249 62.387 62.100 0.064 0.000 0.941 233 T CB -0.557 68.339 68.868 0.047 0.000 1.026 233 T HN 0.868 nan 8.240 nan 0.000 0.533 234 K N 0.185 120.586 120.400 0.003 0.000 2.533 234 K HA 0.437 4.796 4.320 0.066 0.000 0.272 234 K C -1.186 175.338 176.600 -0.128 0.000 0.985 234 K CA -1.064 55.157 56.287 -0.110 0.000 0.876 234 K CB 1.451 33.810 32.500 -0.235 0.000 1.452 234 K HN 0.041 nan 8.250 nan 0.000 0.439 235 Q N 1.199 120.920 119.800 -0.132 0.000 2.337 235 Q HA 0.165 4.545 4.340 0.066 0.000 0.270 235 Q C -1.505 174.349 176.000 -0.243 0.000 1.002 235 Q CA -0.073 55.686 55.803 -0.073 0.000 0.888 235 Q CB 0.365 29.079 28.738 -0.040 0.000 1.222 235 Q HN 0.458 nan 8.270 nan 0.000 0.400 236 F N 1.366 121.322 119.950 0.011 0.000 2.469 236 F HA 0.357 4.925 4.527 0.067 0.000 0.332 236 F C 0.212 176.020 175.800 0.014 0.000 1.103 236 F CA -0.672 57.336 58.000 0.013 0.000 0.979 236 F CB 2.151 41.155 39.000 0.008 0.000 1.137 236 F HN 0.419 nan 8.300 nan 0.000 0.463 237 S N 2.053 117.851 115.700 0.163 0.000 2.616 237 S HA 0.355 4.865 4.470 0.066 0.000 0.277 237 S C -0.032 174.638 174.600 0.116 0.000 1.234 237 S CA -0.879 57.385 58.200 0.107 0.000 1.028 237 S CB 1.104 64.342 63.200 0.063 0.000 0.988 237 S HN 0.562 nan 8.310 nan 0.000 0.522 238 R N 0.587 121.136 120.500 0.082 0.000 2.523 238 R HA 0.116 4.495 4.340 0.066 0.000 0.281 238 R C 1.284 177.625 176.300 0.069 0.000 0.969 238 R CA 1.498 57.638 56.100 0.067 0.000 1.093 238 R CB -0.543 29.787 30.300 0.050 0.000 0.917 238 R HN 1.062 nan 8.270 nan 0.000 0.408 239 G N 3.125 111.965 108.800 0.066 0.000 2.225 239 G HA2 -0.252 3.747 3.960 0.066 0.000 0.254 239 G HA3 -0.252 3.747 3.960 0.066 0.000 0.254 239 G C -0.248 174.707 174.900 0.093 0.000 0.988 239 G CA 0.281 45.422 45.100 0.068 0.000 0.625 239 G HN 0.686 nan 8.290 nan 0.000 0.527 240 D N 0.017 120.491 120.400 0.124 0.000 2.443 240 D HA 0.391 5.071 4.640 0.066 0.000 0.239 240 D C 0.571 176.983 176.300 0.186 0.000 1.136 240 D CA -0.341 53.772 54.000 0.188 0.000 0.879 240 D CB 0.306 41.278 40.800 0.286 0.000 1.195 240 D HN 0.190 nan 8.370 nan 0.000 0.443 241 F N 2.397 122.386 119.950 0.065 0.000 2.578 241 F HA 0.014 4.581 4.527 0.068 0.000 0.376 241 F C 0.800 176.641 175.800 0.069 0.000 1.085 241 F CA 0.048 58.060 58.000 0.021 0.000 1.260 241 F CB 0.494 39.484 39.000 -0.015 0.000 1.095 241 F HN 0.092 nan 8.300 nan 0.000 0.573 242 V N 5.744 125.242 119.914 -0.692 0.000 2.602 242 V HA 0.248 4.407 4.120 0.066 0.000 0.235 242 V C 0.000 175.617 176.094 -0.796 0.000 1.087 242 V CA 0.670 62.571 62.300 -0.665 0.000 1.117 242 V CB 0.590 31.991 31.823 -0.704 0.000 0.820 242 V HN 0.626 nan 8.190 nan 0.000 0.490 243 V N -0.445 118.810 119.914 -1.098 0.000 3.177 243 V HA 0.348 4.507 4.120 0.066 0.000 0.287 243 V C -1.485 174.305 176.094 -0.508 0.000 1.465 243 V CA -0.779 61.121 62.300 -0.666 0.000 1.020 243 V CB 2.208 33.873 31.823 -0.263 0.000 1.152 243 V HN 0.540 nan 8.190 nan 0.000 0.448 244 E N 2.867 123.013 120.200 -0.089 0.000 2.354 244 E HA 0.230 4.619 4.350 0.066 0.000 0.269 244 E C -1.356 175.268 176.600 0.040 0.000 1.036 244 E CA -0.449 55.983 56.400 0.053 0.000 0.876 244 E CB 0.902 30.732 29.700 0.217 0.000 1.009 244 E HN 0.662 nan 8.360 nan 0.000 0.416 245 Y N 5.371 125.639 120.300 -0.053 0.000 2.616 245 Y HA 0.054 4.641 4.550 0.062 0.000 0.350 245 Y C -0.587 175.342 175.900 0.049 0.000 1.119 245 Y CA -0.059 58.041 58.100 -0.001 0.000 1.467 245 Y CB -0.100 38.336 38.460 -0.039 0.000 1.287 245 Y HN 0.468 nan 8.280 nan 0.000 0.504 246 H N 4.276 123.237 119.070 -0.181 0.000 2.457 246 H HA 0.661 5.255 4.556 0.063 0.000 0.335 246 H C -0.125 175.148 175.328 -0.092 0.000 1.115 246 H CA 0.349 56.359 56.048 -0.062 0.000 1.219 246 H CB 1.534 31.270 29.762 -0.044 0.000 1.471 246 H HN 0.875 nan 8.280 nan 0.000 0.491 247 G N 3.356 111.997 108.800 -0.265 0.000 2.393 247 G HA2 -0.013 3.986 3.960 0.066 0.000 0.264 247 G HA3 -0.013 3.986 3.960 0.066 0.000 0.264 247 G C -1.453 173.362 174.900 -0.142 0.000 1.221 247 G CA -0.697 44.344 45.100 -0.098 0.000 0.912 247 G HN 0.489 nan 8.290 nan 0.000 0.483 248 D N 1.041 121.426 120.400 -0.026 0.000 2.325 248 D HA 0.417 5.096 4.640 0.066 0.000 0.251 248 D C -0.044 176.254 176.300 -0.003 0.000 1.196 248 D CA -0.092 53.898 54.000 -0.016 0.000 0.866 248 D CB 1.712 42.530 40.800 0.029 0.000 1.101 248 D HN 0.311 nan 8.370 nan 0.000 0.476 249 L N 4.962 126.164 121.223 -0.036 0.000 2.315 249 L HA 0.349 4.729 4.340 0.066 0.000 0.283 249 L C -0.327 176.558 176.870 0.025 0.000 1.089 249 L CA 0.054 54.892 54.840 -0.003 0.000 0.833 249 L CB -0.165 41.849 42.059 -0.076 0.000 1.170 249 L HN 0.346 nan 8.230 nan 0.000 0.442 250 I N 0.642 121.248 120.570 0.061 0.000 3.174 250 I HA 0.624 4.833 4.170 0.066 0.000 0.313 250 I C -0.620 175.566 176.117 0.116 0.000 1.155 250 I CA -0.995 60.345 61.300 0.067 0.000 0.977 250 I CB 2.011 40.026 38.000 0.026 0.000 1.248 250 I HN 0.457 nan 8.210 nan 0.000 0.453 251 E N 1.218 121.468 120.200 0.082 0.000 2.314 251 E HA 0.300 4.689 4.350 0.066 0.000 0.262 251 E C 0.686 177.249 176.600 -0.061 0.000 1.093 251 E CA -0.499 55.895 56.400 -0.010 0.000 0.908 251 E CB 2.540 32.225 29.700 -0.026 0.000 1.091 251 E HN 0.662 nan 8.360 nan 0.000 0.425 252 I N 1.293 121.785 120.570 -0.129 0.000 2.208 252 I HA -0.300 3.909 4.170 0.066 0.000 0.245 252 I C 1.665 177.799 176.117 0.027 0.000 1.097 252 I CA 1.516 62.811 61.300 -0.009 0.000 1.363 252 I CB 0.079 38.051 38.000 -0.046 0.000 1.051 252 I HN 0.568 nan 8.210 nan 0.000 0.413 253 T N 0.013 114.555 114.554 -0.021 0.000 2.708 253 T HA -0.216 4.173 4.350 0.066 0.000 0.266 253 T C 1.572 176.273 174.700 0.002 0.000 1.037 253 T CA 1.706 63.801 62.100 -0.010 0.000 1.146 253 T CB -0.403 68.450 68.868 -0.025 0.000 0.865 253 T HN 0.457 nan 8.240 nan 0.000 0.435 254 D N 1.349 121.747 120.400 -0.003 0.000 2.117 254 D HA -0.048 4.631 4.640 0.066 0.000 0.197 254 D C 2.257 178.556 176.300 -0.001 0.000 0.987 254 D CA 1.334 55.330 54.000 -0.006 0.000 0.829 254 D CB -0.396 40.402 40.800 -0.003 0.000 0.961 254 D HN 0.347 nan 8.370 nan 0.000 0.460 255 A N 0.545 123.379 122.820 0.024 0.000 1.902 255 A HA -0.175 4.184 4.320 0.066 0.000 0.217 255 A C 2.197 179.858 177.584 0.128 0.000 1.181 255 A CA 1.579 53.645 52.037 0.048 0.000 0.623 255 A CB -0.452 18.545 19.000 -0.004 0.000 0.818 255 A HN 0.224 nan 8.150 nan 0.000 0.443 256 K N -0.403 120.083 120.400 0.143 0.000 2.148 256 K HA -0.131 4.228 4.320 0.066 0.000 0.204 256 K C 2.219 178.835 176.600 0.027 0.000 1.050 256 K CA 1.254 57.602 56.287 0.103 0.000 0.942 256 K CB -0.100 32.435 32.500 0.057 0.000 0.724 256 K HN 0.435 nan 8.250 nan 0.000 0.446 257 K N 1.698 122.094 120.400 -0.006 0.000 2.026 257 K HA -0.150 4.210 4.320 0.066 0.000 0.208 257 K C 1.977 178.512 176.600 -0.109 0.000 1.048 257 K CA 1.333 57.593 56.287 -0.045 0.000 0.929 257 K CB 0.003 32.477 32.500 -0.042 0.000 0.713 257 K HN 0.063 nan 8.250 nan 0.000 0.439 258 R N 0.575 120.978 120.500 -0.161 0.000 2.091 258 R HA -0.147 4.232 4.340 0.066 0.000 0.238 258 R C 2.442 178.414 176.300 -0.546 0.000 1.136 258 R CA 1.779 57.635 56.100 -0.407 0.000 0.959 258 R CB -0.234 29.837 30.300 -0.381 0.000 0.856 258 R HN 0.427 nan 8.270 nan 0.000 0.437 259 E N 0.401 120.499 120.200 -0.170 0.000 2.106 259 E HA -0.150 4.239 4.350 0.066 0.000 0.192 259 E C 1.893 178.518 176.600 0.041 0.000 0.984 259 E CA 0.997 57.426 56.400 0.050 0.000 0.806 259 E CB 0.006 29.829 29.700 0.206 0.000 0.750 259 E HN 0.364 nan 8.360 nan 0.000 0.458 260 A N 0.636 123.452 122.820 -0.006 0.000 1.972 260 A HA -0.145 4.214 4.320 0.066 0.000 0.219 260 A C 2.081 179.666 177.584 0.000 0.000 1.169 260 A CA 0.990 53.030 52.037 0.006 0.000 0.635 260 A CB -0.446 18.550 19.000 -0.006 0.000 0.810 260 A HN 0.270 nan 8.150 nan 0.000 0.446 261 L N -2.245 118.940 121.223 -0.062 0.000 2.095 261 L HA -0.113 4.266 4.340 0.066 0.000 0.204 261 L C 2.473 179.382 176.870 0.065 0.000 1.080 261 L CA 0.901 55.717 54.840 -0.041 0.000 0.759 261 L CB -0.678 41.313 42.059 -0.113 0.000 0.914 261 L HN 0.365 nan 8.230 nan 0.000 0.439 262 Y N 0.495 120.830 120.300 0.059 0.000 2.207 262 Y HA -0.228 4.373 4.550 0.085 0.000 0.287 262 Y C 2.651 178.590 175.900 0.065 0.000 1.156 262 Y CA 0.674 58.815 58.100 0.069 0.000 1.182 262 Y CB -1.161 37.351 38.460 0.086 0.000 0.979 262 Y HN 0.138 nan 8.280 nan 0.000 0.521 263 A N -0.272 122.677 122.820 0.215 0.000 2.067 263 A HA -0.195 4.165 4.320 0.066 0.000 0.219 263 A C 2.073 179.719 177.584 0.104 0.000 1.158 263 A CA 1.270 53.392 52.037 0.141 0.000 0.661 263 A CB -0.572 18.490 19.000 0.103 0.000 0.801 263 A HN 0.565 nan 8.150 nan 0.000 0.452 264 Q N -0.805 119.054 119.800 0.098 0.000 2.297 264 Q HA -0.066 4.314 4.340 0.066 0.000 0.204 264 Q C -0.145 175.901 176.000 0.077 0.000 0.962 264 Q CA 0.768 56.614 55.803 0.072 0.000 0.879 264 Q CB 0.125 28.898 28.738 0.059 0.000 0.947 264 Q HN 0.550 nan 8.270 nan 0.000 0.462 265 D N -0.007 120.454 120.400 0.101 0.000 2.461 265 D HA 0.143 4.822 4.640 0.066 0.000 0.240 265 D C -2.152 174.202 176.300 0.091 0.000 1.094 265 D CA -2.396 51.658 54.000 0.091 0.000 0.868 265 D CB 1.496 42.358 40.800 0.102 0.000 1.062 265 D HN -0.164 nan 8.370 nan 0.000 0.530 266 P HA -0.071 nan 4.420 nan 0.000 0.231 266 P C 1.106 178.451 177.300 0.075 0.000 1.158 266 P CA 0.614 63.759 63.100 0.074 0.000 0.763 266 P CB 0.165 31.900 31.700 0.058 0.000 0.805 267 S N -2.712 113.029 115.700 0.068 0.000 2.562 267 S HA -0.041 4.469 4.470 0.066 0.000 0.221 267 S C 1.631 176.273 174.600 0.070 0.000 0.975 267 S CA 0.841 59.080 58.200 0.065 0.000 0.918 267 S CB -1.484 61.749 63.200 0.055 0.000 0.772 267 S HN 0.057 nan 8.310 nan 0.000 0.531 268 T N 1.777 116.370 114.554 0.065 0.000 2.684 268 T HA 0.312 4.702 4.350 0.066 0.000 0.267 268 T C 1.201 175.949 174.700 0.080 0.000 1.036 268 T CA 1.212 63.331 62.100 0.031 0.000 1.148 268 T CB -1.277 67.575 68.868 -0.027 0.000 0.863 268 T HN 1.197 nan 8.240 nan 0.000 0.436 269 G N -0.518 108.321 108.800 0.066 0.000 2.758 269 G HA2 -0.164 3.836 3.960 0.066 0.000 0.686 269 G HA3 -0.164 3.836 3.960 0.066 0.000 0.686 269 G C -0.441 174.377 174.900 -0.137 0.000 1.389 269 G CA -0.707 44.396 45.100 0.005 0.000 0.845 269 G HN 0.580 nan 8.290 nan 0.000 0.572 270 C N 1.236 120.283 119.300 -0.423 0.000 2.258 270 C HA 0.631 5.130 4.460 0.066 0.000 0.321 270 C C 0.290 174.958 174.990 -0.536 0.000 1.168 270 C CA -0.400 58.422 59.018 -0.326 0.000 1.531 270 C CB -0.861 26.752 27.740 -0.212 0.000 2.095 270 C HN 0.603 nan 8.230 nan 0.000 0.449 271 Y N 0.576 120.876 120.300 -0.001 0.000 2.675 271 Y HA 0.365 4.911 4.550 -0.007 0.000 0.248 271 Y C 0.786 176.786 175.900 0.166 0.000 1.161 271 Y CA -0.314 57.834 58.100 0.080 0.000 1.203 271 Y CB -0.060 38.426 38.460 0.044 0.000 1.262 271 Y HN 0.512 nan 8.280 nan 0.000 0.544 272 M N 0.652 120.362 119.600 0.183 0.000 2.144 272 M HA 0.243 4.762 4.480 0.066 0.000 0.356 272 M C -1.452 174.910 176.300 0.103 0.000 1.217 272 M CA -0.471 54.923 55.300 0.157 0.000 1.087 272 M CB 1.038 33.728 32.600 0.149 0.000 1.609 272 M HN 0.035 nan 8.290 nan 0.000 0.467 273 Y N 3.835 124.092 120.300 -0.071 0.000 2.447 273 Y HA 0.410 5.002 4.550 0.069 0.000 0.325 273 Y C -1.430 174.500 175.900 0.050 0.000 0.976 273 Y CA -1.533 56.493 58.100 -0.124 0.000 1.280 273 Y CB 0.426 38.550 38.460 -0.560 0.000 1.104 273 Y HN 0.473 nan 8.280 nan 0.000 0.486 274 Y N 6.175 126.730 120.300 0.426 0.000 2.299 274 Y HA 0.461 5.049 4.550 0.063 0.000 0.326 274 Y C -0.206 175.922 175.900 0.380 0.000 1.164 274 Y CA -0.118 58.156 58.100 0.290 0.000 1.234 274 Y CB 0.807 39.353 38.460 0.144 0.000 1.219 274 Y HN 0.469 nan 8.280 nan 0.000 0.497 275 F N -1.405 118.685 119.950 0.233 0.000 2.693 275 F HA 0.517 5.082 4.527 0.064 0.000 0.309 275 F C -1.576 174.338 175.800 0.191 0.000 1.129 275 F CA -1.476 56.614 58.000 0.150 0.000 0.948 275 F CB 1.271 40.273 39.000 0.002 0.000 1.315 275 F HN 0.298 nan 8.300 nan 0.000 0.447 276 Q N 1.722 121.686 119.800 0.274 0.000 2.261 276 Q HA 0.339 4.718 4.340 0.066 0.000 0.252 276 Q C -1.959 174.295 176.000 0.423 0.000 0.915 276 Q CA -0.734 55.190 55.803 0.203 0.000 0.915 276 Q CB 2.174 31.006 28.738 0.156 0.000 1.204 276 Q HN 0.715 nan 8.270 nan 0.000 0.421 277 Y N 4.039 124.484 120.300 0.241 0.000 2.331 277 Y HA 0.279 4.869 4.550 0.067 0.000 0.326 277 Y C -0.167 175.863 175.900 0.217 0.000 1.020 277 Y CA -0.488 57.783 58.100 0.285 0.000 1.136 277 Y CB 0.265 38.930 38.460 0.342 0.000 1.157 277 Y HN 0.842 nan 8.280 nan 0.000 0.444 278 L N 2.280 123.333 121.223 -0.282 0.000 6.412 278 L HA -0.441 3.939 4.340 0.066 0.000 0.053 278 L C 0.837 177.655 176.870 -0.087 0.000 2.199 278 L CA 1.422 56.101 54.840 -0.267 0.000 1.611 278 L CB -1.649 40.149 42.059 -0.435 0.000 2.801 278 L HN 0.633 nan 8.230 nan 0.000 1.044 279 S N 0.513 116.169 115.700 -0.073 0.000 2.582 279 S HA 0.276 4.785 4.470 0.066 0.000 0.234 279 S C -0.006 174.560 174.600 -0.057 0.000 0.961 279 S CA 0.047 58.218 58.200 -0.048 0.000 0.953 279 S CB -0.007 63.165 63.200 -0.046 0.000 0.800 279 S HN 0.223 nan 8.310 nan 0.000 0.471 280 K N 0.469 120.835 120.400 -0.058 0.000 2.433 280 K HA 0.526 4.885 4.320 0.066 0.000 0.252 280 K C -0.955 175.472 176.600 -0.288 0.000 1.015 280 K CA -0.668 55.497 56.287 -0.203 0.000 0.860 280 K CB 1.758 34.065 32.500 -0.321 0.000 1.359 280 K HN -0.106 nan 8.250 nan 0.000 0.452 281 T N 1.104 115.380 114.554 -0.462 0.000 2.823 281 T HA 0.526 4.915 4.350 0.066 0.000 0.279 281 T C -1.166 173.072 174.700 -0.770 0.000 0.998 281 T CA -0.498 61.349 62.100 -0.421 0.000 0.994 281 T CB 0.356 69.116 68.868 -0.179 0.000 0.960 281 T HN 0.300 nan 8.240 nan 0.000 0.448 282 Y N -0.098 119.895 120.300 -0.511 0.000 2.698 282 Y HA 0.726 5.315 4.550 0.064 0.000 0.332 282 Y C 0.046 175.593 175.900 -0.588 0.000 1.119 282 Y CA -1.096 56.643 58.100 -0.602 0.000 1.109 282 Y CB 1.591 39.535 38.460 -0.860 0.000 1.308 282 Y HN 0.749 nan 8.280 nan 0.000 0.499 283 C N 0.848 120.059 119.300 -0.148 0.000 2.782 283 C HA 0.730 5.230 4.460 0.066 0.000 0.328 283 C C -1.374 173.683 174.990 0.112 0.000 1.145 283 C CA -0.599 58.337 59.018 -0.136 0.000 1.358 283 C CB 0.333 27.744 27.740 -0.547 0.000 1.841 283 C HN 0.569 nan 8.230 nan 0.000 0.477 284 V N 5.336 125.391 119.914 0.235 0.000 2.353 284 V HA 0.265 4.424 4.120 0.066 0.000 0.264 284 V C 0.037 176.261 176.094 0.216 0.000 1.049 284 V CA 0.234 62.663 62.300 0.214 0.000 0.896 284 V CB 1.058 33.042 31.823 0.270 0.000 1.025 284 V HN 0.850 nan 8.190 nan 0.000 0.475 285 D N 5.017 125.502 120.400 0.141 0.000 2.441 285 D HA 0.405 5.085 4.640 0.066 0.000 0.221 285 D C 0.564 176.965 176.300 0.168 0.000 1.156 285 D CA -0.349 53.751 54.000 0.166 0.000 0.896 285 D CB 1.500 42.391 40.800 0.151 0.000 1.028 285 D HN 0.575 nan 8.370 nan 0.000 0.509 286 A N 3.247 126.205 122.820 0.229 0.000 2.684 286 A HA 0.163 4.522 4.320 0.066 0.000 0.288 286 A C 1.673 179.255 177.584 -0.003 0.000 1.337 286 A CA -0.304 51.794 52.037 0.101 0.000 0.946 286 A CB -0.173 18.844 19.000 0.028 0.000 1.093 286 A HN 0.524 nan 8.150 nan 0.000 0.543 287 T N -0.113 114.456 114.554 0.025 0.000 2.746 287 T HA -0.096 4.293 4.350 0.066 0.000 0.267 287 T C 1.257 175.803 174.700 -0.257 0.000 1.039 287 T CA 0.897 62.924 62.100 -0.122 0.000 1.142 287 T CB -0.209 68.532 68.868 -0.211 0.000 0.866 287 T HN 0.614 nan 8.240 nan 0.000 0.444 288 R N 2.402 122.826 120.500 -0.128 0.000 2.522 288 R HA -0.004 4.376 4.340 0.066 0.000 0.284 288 R C -0.328 175.865 176.300 -0.178 0.000 1.032 288 R CA 0.036 56.067 56.100 -0.115 0.000 1.049 288 R CB 0.348 30.626 30.300 -0.037 0.000 0.956 288 R HN 0.236 nan 8.270 nan 0.000 0.422 289 E N 3.079 123.174 120.200 -0.174 0.000 2.299 289 E HA 0.035 4.424 4.350 0.066 0.000 0.272 289 E C -0.031 176.507 176.600 -0.104 0.000 1.043 289 E CA 0.321 56.618 56.400 -0.171 0.000 0.895 289 E CB 1.374 30.991 29.700 -0.139 0.000 1.011 289 E HN 0.720 nan 8.360 nan 0.000 0.432 290 T N -0.314 114.180 114.554 -0.100 0.000 2.742 290 T HA 0.311 4.701 4.350 0.066 0.000 0.282 290 T C 0.677 175.339 174.700 -0.063 0.000 1.025 290 T CA -0.855 61.207 62.100 -0.063 0.000 1.020 290 T CB 0.823 69.665 68.868 -0.044 0.000 1.317 290 T HN 0.156 nan 8.240 nan 0.000 0.538 291 N N 0.290 118.958 118.700 -0.054 0.000 2.398 291 N HA 0.086 4.866 4.740 0.066 0.000 0.188 291 N C -0.003 175.473 175.510 -0.057 0.000 1.122 291 N CA 0.007 53.027 53.050 -0.050 0.000 0.866 291 N CB -0.067 38.395 38.487 -0.042 0.000 0.970 291 N HN 0.293 nan 8.380 nan 0.000 0.462 292 R N 0.776 121.234 120.500 -0.070 0.000 2.490 292 R HA 0.186 4.565 4.340 0.066 0.000 0.280 292 R C 1.422 177.680 176.300 -0.071 0.000 1.077 292 R CA -0.177 55.875 56.100 -0.080 0.000 1.065 292 R CB 0.764 31.014 30.300 -0.084 0.000 1.003 292 R HN 0.123 nan 8.270 nan 0.000 0.470 293 L N 1.241 122.429 121.223 -0.058 0.000 2.463 293 L HA 0.109 4.489 4.340 0.066 0.000 0.219 293 L C 2.179 179.029 176.870 -0.034 0.000 1.088 293 L CA 0.777 55.596 54.840 -0.035 0.000 0.849 293 L CB -0.197 41.852 42.059 -0.017 0.000 1.012 293 L HN 0.817 nan 8.230 nan 0.000 0.468 294 G N 1.719 110.470 108.800 -0.082 0.000 2.440 294 G HA2 -0.288 3.711 3.960 0.066 0.000 0.218 294 G HA3 -0.288 3.711 3.960 0.066 0.000 0.218 294 G C 1.644 176.500 174.900 -0.073 0.000 1.154 294 G CA 0.915 45.970 45.100 -0.075 0.000 0.767 294 G HN 0.485 nan 8.290 nan 0.000 0.552 295 R N 0.190 120.515 120.500 -0.291 0.000 2.241 295 R HA 0.118 4.497 4.340 0.066 0.000 0.224 295 R C 1.824 178.244 176.300 0.200 0.000 1.101 295 R CA 1.013 57.028 56.100 -0.142 0.000 0.995 295 R CB -0.473 29.718 30.300 -0.181 0.000 0.870 295 R HN 0.406 nan 8.270 nan 0.000 0.463 296 L N 1.042 122.348 121.223 0.137 0.000 2.607 296 L HA 0.305 4.684 4.340 0.066 0.000 0.228 296 L C 0.650 177.618 176.870 0.164 0.000 1.123 296 L CA -0.323 54.610 54.840 0.156 0.000 0.890 296 L CB 0.132 42.239 42.059 0.079 0.000 1.103 296 L HN 0.086 nan 8.230 nan 0.000 0.468 297 I N 0.987 121.704 120.570 0.244 0.000 2.496 297 I HA 0.012 4.221 4.170 0.066 0.000 0.285 297 I C 0.322 176.581 176.117 0.236 0.000 1.080 297 I CA -0.044 61.414 61.300 0.263 0.000 1.404 297 I CB 0.433 38.676 38.000 0.405 0.000 1.403 297 I HN 0.193 nan 8.210 nan 0.000 0.539 298 N N 3.800 122.527 118.700 0.044 0.000 2.364 298 N HA 0.160 4.939 4.740 0.066 0.000 0.264 298 N C -0.510 174.750 175.510 -0.417 0.000 1.263 298 N CA -0.418 52.540 53.050 -0.152 0.000 0.959 298 N CB 0.458 38.813 38.487 -0.219 0.000 1.204 298 N HN 0.521 nan 8.380 nan 0.000 0.550 299 H N -1.051 117.486 119.070 -0.889 0.000 2.467 299 H HA 0.503 5.096 4.556 0.063 0.000 0.331 299 H C -0.877 174.184 175.328 -0.446 0.000 1.120 299 H CA -0.117 55.304 56.048 -1.045 0.000 1.270 299 H CB 0.737 29.682 29.762 -1.362 0.000 1.466 299 H HN 0.326 nan 8.280 nan 0.000 0.504 300 S N 2.869 117.927 115.700 -1.070 0.000 2.535 300 S HA 0.216 4.725 4.470 0.066 0.000 0.272 300 S C 0.060 174.244 174.600 -0.692 0.000 1.149 300 S CA -0.892 56.840 58.200 -0.780 0.000 0.888 300 S CB 1.200 64.210 63.200 -0.316 0.000 1.110 300 S HN 0.845 nan 8.310 nan 0.000 0.463 301 K N 1.047 121.210 120.400 -0.395 0.000 2.432 301 K HA 0.071 4.431 4.320 0.066 0.000 0.196 301 K C 0.623 177.188 176.600 -0.059 0.000 1.038 301 K CA 1.090 57.302 56.287 -0.126 0.000 0.986 301 K CB -0.256 32.248 32.500 0.007 0.000 0.782 301 K HN 0.686 nan 8.250 nan 0.000 0.485 302 C N -1.215 118.040 119.300 -0.075 0.000 2.975 302 C HA 0.526 5.025 4.460 0.066 0.000 0.234 302 C C 0.924 175.888 174.990 -0.044 0.000 1.666 302 C CA -1.542 57.456 59.018 -0.034 0.000 1.534 302 C CB -0.707 27.023 27.740 -0.017 0.000 2.642 302 C HN 0.232 nan 8.230 nan 0.000 0.516 303 G N 2.078 110.846 108.800 -0.052 0.000 2.504 303 G HA2 0.413 4.412 3.960 0.066 0.000 0.257 303 G HA3 0.413 4.412 3.960 0.066 0.000 0.257 303 G C 0.555 175.456 174.900 0.003 0.000 1.451 303 G CA 0.179 45.257 45.100 -0.036 0.000 1.059 303 G HN 0.615 nan 8.290 nan 0.000 0.550 304 N N -2.588 116.122 118.700 0.016 0.000 2.143 304 N HA 0.163 4.943 4.740 0.066 0.000 0.222 304 N C -0.371 175.145 175.510 0.011 0.000 1.264 304 N CA -0.331 52.727 53.050 0.014 0.000 0.897 304 N CB 0.153 38.643 38.487 0.004 0.000 1.092 304 N HN 0.306 nan 8.380 nan 0.000 0.516 305 C N 0.250 119.578 119.300 0.046 0.000 2.634 305 C HA 0.633 5.133 4.460 0.066 0.000 0.313 305 C C -0.719 174.320 174.990 0.083 0.000 1.198 305 C CA -0.806 58.229 59.018 0.029 0.000 1.605 305 C CB 1.674 29.424 27.740 0.017 0.000 2.196 305 C HN 0.437 nan 8.230 nan 0.000 0.486 306 Q N 0.978 120.791 119.800 0.021 0.000 2.337 306 Q HA 0.476 4.855 4.340 0.066 0.000 0.270 306 Q C -0.934 175.040 176.000 -0.043 0.000 1.043 306 Q CA -0.061 55.765 55.803 0.038 0.000 0.794 306 Q CB 1.638 30.401 28.738 0.042 0.000 1.281 306 Q HN 0.804 nan 8.270 nan 0.000 0.446 307 T N 4.132 118.654 114.554 -0.053 0.000 2.869 307 T HA 0.384 4.773 4.350 0.066 0.000 0.295 307 T C -0.578 174.066 174.700 -0.094 0.000 0.987 307 T CA -0.299 61.710 62.100 -0.152 0.000 1.109 307 T CB 0.531 69.281 68.868 -0.197 0.000 0.932 307 T HN 0.576 nan 8.240 nan 0.000 0.518 308 K N 1.958 122.289 120.400 -0.116 0.000 2.482 308 K HA 0.613 4.973 4.320 0.066 0.000 0.257 308 K C -1.313 175.231 176.600 -0.093 0.000 0.969 308 K CA -1.079 55.171 56.287 -0.062 0.000 0.842 308 K CB 1.387 33.891 32.500 0.005 0.000 1.359 308 K HN 0.331 nan 8.250 nan 0.000 0.441 309 L N 2.175 123.364 121.223 -0.057 0.000 2.331 309 L HA 0.233 4.612 4.340 0.066 0.000 0.278 309 L C -0.689 176.206 176.870 0.042 0.000 1.106 309 L CA -0.275 54.524 54.840 -0.068 0.000 0.824 309 L CB 0.403 42.467 42.059 0.009 0.000 1.142 309 L HN 0.724 nan 8.230 nan 0.000 0.443 310 H N 2.396 121.432 119.070 -0.056 0.000 2.991 310 H HA 0.240 4.836 4.556 0.066 0.000 0.304 310 H C -1.101 174.237 175.328 0.016 0.000 1.040 310 H CA -1.002 55.046 56.048 0.000 0.000 1.410 310 H CB 0.592 30.362 29.762 0.014 0.000 1.529 310 H HN 0.598 nan 8.280 nan 0.000 0.509 311 D N 4.620 124.946 120.400 -0.123 0.000 2.264 311 D HA 0.202 4.882 4.640 0.066 0.000 0.249 311 D C -0.110 176.183 176.300 -0.011 0.000 1.070 311 D CA -0.495 53.478 54.000 -0.045 0.000 0.912 311 D CB 1.662 42.428 40.800 -0.057 0.000 1.193 311 D HN 0.463 nan 8.370 nan 0.000 0.427 312 I N 0.963 121.597 120.570 0.106 0.000 2.448 312 I HA 0.089 4.298 4.170 0.066 0.000 0.281 312 I C -0.370 175.787 176.117 0.066 0.000 1.027 312 I CA -0.712 60.638 61.300 0.083 0.000 1.111 312 I CB 1.121 39.181 38.000 0.100 0.000 1.236 312 I HN 0.401 nan 8.210 nan 0.000 0.452 313 D N 5.478 125.902 120.400 0.039 0.000 2.686 313 D HA -0.200 4.479 4.640 0.066 0.000 0.235 313 D C 1.117 177.447 176.300 0.050 0.000 1.160 313 D CA 1.745 55.768 54.000 0.039 0.000 0.645 313 D CB -0.618 40.202 40.800 0.033 0.000 1.039 313 D HN 1.108 nan 8.370 nan 0.000 0.423 314 G N -1.868 106.976 108.800 0.073 0.000 2.179 314 G HA2 -0.255 3.745 3.960 0.066 0.000 0.260 314 G HA3 -0.255 3.745 3.960 0.066 0.000 0.260 314 G C 0.333 175.265 174.900 0.052 0.000 0.977 314 G CA 0.199 45.372 45.100 0.121 0.000 0.641 314 G HN 0.907 nan 8.290 nan 0.000 0.533 315 V N 2.977 122.865 119.914 -0.043 0.000 2.370 315 V HA 0.534 4.694 4.120 0.066 0.000 0.283 315 V C -1.614 174.258 176.094 -0.369 0.000 1.023 315 V CA -1.606 60.575 62.300 -0.198 0.000 0.857 315 V CB 1.851 33.598 31.823 -0.126 0.000 0.985 315 V HN 0.205 nan 8.190 nan 0.000 0.443 316 P HA 0.342 nan 4.420 nan 0.000 0.284 316 P C -0.966 175.947 177.300 -0.644 0.000 1.253 316 P CA -0.148 62.519 63.100 -0.722 0.000 0.800 316 P CB 0.821 31.941 31.700 -0.966 0.000 0.961 317 H N 1.845 120.734 119.070 -0.302 0.000 2.600 317 H HA 0.372 4.967 4.556 0.065 0.000 0.357 317 H C -0.252 174.877 175.328 -0.331 0.000 1.106 317 H CA -0.798 55.106 56.048 -0.239 0.000 1.193 317 H CB 1.877 31.599 29.762 -0.068 0.000 1.594 317 H HN 0.293 nan 8.280 nan 0.000 0.526 318 L N 5.033 126.067 121.223 -0.315 0.000 2.265 318 L HA 0.389 4.768 4.340 0.066 0.000 0.288 318 L C 0.370 177.144 176.870 -0.160 0.000 1.058 318 L CA -0.492 54.111 54.840 -0.396 0.000 0.809 318 L CB 0.524 42.182 42.059 -0.668 0.000 1.179 318 L HN 0.430 nan 8.230 nan 0.000 0.429 319 I N 1.283 121.771 120.570 -0.136 0.000 2.646 319 I HA 0.521 4.731 4.170 0.066 0.000 0.299 319 I C -0.944 175.050 176.117 -0.205 0.000 1.036 319 I CA -0.882 60.352 61.300 -0.110 0.000 1.074 319 I CB 2.118 40.139 38.000 0.034 0.000 1.258 319 I HN 0.395 nan 8.210 nan 0.000 0.430 320 L N 5.820 126.859 121.223 -0.307 0.000 2.275 320 L HA 0.492 4.872 4.340 0.066 0.000 0.288 320 L C -0.482 176.197 176.870 -0.318 0.000 1.046 320 L CA -0.664 53.991 54.840 -0.308 0.000 0.805 320 L CB 1.373 43.239 42.059 -0.320 0.000 1.193 320 L HN 0.469 nan 8.230 nan 0.000 0.426 321 I N 2.690 123.152 120.570 -0.181 0.000 2.493 321 I HA 0.377 4.586 4.170 0.066 0.000 0.298 321 I C 0.582 176.648 176.117 -0.085 0.000 0.998 321 I CA -0.709 60.528 61.300 -0.106 0.000 1.137 321 I CB 1.792 39.779 38.000 -0.022 0.000 1.310 321 I HN 0.550 nan 8.210 nan 0.000 0.445 322 A N 3.893 126.676 122.820 -0.061 0.000 2.492 322 A HA 0.281 4.640 4.320 0.066 0.000 0.254 322 A C 1.085 178.675 177.584 0.010 0.000 1.091 322 A CA 0.176 52.193 52.037 -0.032 0.000 0.768 322 A CB 0.036 19.054 19.000 0.030 0.000 1.028 322 A HN 0.862 nan 8.150 nan 0.000 0.498 323 S N 1.863 117.571 115.700 0.013 0.000 2.558 323 S HA 0.211 4.720 4.470 0.066 0.000 0.217 323 S C 0.616 175.235 174.600 0.033 0.000 0.975 323 S CA 0.256 58.472 58.200 0.027 0.000 0.912 323 S CB -0.233 62.987 63.200 0.033 0.000 0.776 323 S HN 0.976 nan 8.310 nan 0.000 0.526 324 R N -0.755 119.766 120.500 0.035 0.000 2.733 324 R HA 0.519 4.899 4.340 0.066 0.000 0.272 324 R C -2.272 174.060 176.300 0.054 0.000 1.029 324 R CA -1.004 55.120 56.100 0.040 0.000 0.888 324 R CB -0.239 30.081 30.300 0.032 0.000 1.251 324 R HN -0.146 nan 8.270 nan 0.000 0.464 325 D N 0.813 121.247 120.400 0.057 0.000 2.488 325 D HA 0.219 4.898 4.640 0.066 0.000 0.238 325 D C -0.240 176.108 176.300 0.080 0.000 1.138 325 D CA 0.510 54.554 54.000 0.074 0.000 0.873 325 D CB 0.552 41.386 40.800 0.055 0.000 1.183 325 D HN 0.331 nan 8.370 nan 0.000 0.458 326 I N 1.397 122.041 120.570 0.124 0.000 2.433 326 I HA 0.439 4.648 4.170 0.066 0.000 0.292 326 I C 0.178 176.376 176.117 0.134 0.000 1.001 326 I CA -1.049 60.328 61.300 0.127 0.000 1.119 326 I CB 1.840 39.934 38.000 0.157 0.000 1.289 326 I HN 0.287 nan 8.210 nan 0.000 0.438 327 A N 4.575 127.449 122.820 0.089 0.000 2.316 327 A HA 0.758 5.117 4.320 0.066 0.000 0.284 327 A C 0.395 178.028 177.584 0.080 0.000 1.115 327 A CA -0.472 51.606 52.037 0.068 0.000 0.812 327 A CB 0.673 19.698 19.000 0.042 0.000 1.064 327 A HN 0.859 nan 8.150 nan 0.000 0.489 328 A N 0.759 123.614 122.820 0.058 0.000 2.567 328 A HA 0.451 4.811 4.320 0.066 0.000 0.240 328 A C 1.586 179.197 177.584 0.045 0.000 1.053 328 A CA 1.024 53.093 52.037 0.053 0.000 0.755 328 A CB -0.790 18.223 19.000 0.022 0.000 0.978 328 A HN 2.740 nan 8.150 nan 0.000 0.507 329 G N 1.526 110.356 108.800 0.050 0.000 2.232 329 G HA2 -0.186 3.814 3.960 0.066 0.000 0.226 329 G HA3 -0.186 3.814 3.960 0.066 0.000 0.226 329 G C 0.085 175.004 174.900 0.032 0.000 0.996 329 G CA 0.280 45.401 45.100 0.035 0.000 0.626 329 G HN 0.858 nan 8.290 nan 0.000 0.509 330 E N 1.212 121.438 120.200 0.042 0.000 2.373 330 E HA 0.326 4.715 4.350 0.066 0.000 0.267 330 E C 0.249 176.862 176.600 0.023 0.000 1.032 330 E CA -0.305 56.112 56.400 0.030 0.000 0.889 330 E CB 1.009 30.730 29.700 0.035 0.000 0.984 330 E HN 0.474 nan 8.360 nan 0.000 0.425 331 E N 3.175 123.378 120.200 0.005 0.000 2.344 331 E HA 0.032 4.421 4.350 0.066 0.000 0.270 331 E C -0.585 176.010 176.600 -0.008 0.000 1.021 331 E CA -0.323 56.074 56.400 -0.004 0.000 0.887 331 E CB 0.525 30.213 29.700 -0.021 0.000 0.997 331 E HN 0.341 nan 8.360 nan 0.000 0.429 332 L N 5.754 126.972 121.223 -0.008 0.000 2.410 332 L HA 0.246 4.625 4.340 0.066 0.000 0.273 332 L C -0.149 176.736 176.870 0.026 0.000 1.152 332 L CA 0.048 54.883 54.840 -0.009 0.000 0.855 332 L CB 0.131 42.169 42.059 -0.036 0.000 1.129 332 L HN 0.475 nan 8.230 nan 0.000 0.463 333 L N 4.303 125.550 121.223 0.040 0.000 2.472 333 L HA 0.578 4.957 4.340 0.066 0.000 0.260 333 L C -0.767 176.177 176.870 0.123 0.000 0.963 333 L CA -0.575 54.272 54.840 0.011 0.000 0.829 333 L CB 2.095 44.097 42.059 -0.095 0.000 1.348 333 L HN 0.471 nan 8.230 nan 0.000 0.408 334 F N -1.208 118.746 119.950 0.007 0.000 2.650 334 F HA 0.615 5.181 4.527 0.065 0.000 0.320 334 F C -0.713 175.118 175.800 0.051 0.000 1.091 334 F CA -1.069 56.960 58.000 0.049 0.000 0.962 334 F CB 1.173 40.253 39.000 0.133 0.000 1.363 334 F HN 0.279 nan 8.300 nan 0.000 0.482 335 D N 1.366 121.905 120.400 0.233 0.000 2.336 335 D HA 0.110 4.789 4.640 0.066 0.000 0.249 335 D C 0.582 177.165 176.300 0.471 0.000 1.213 335 D CA 0.025 54.138 54.000 0.190 0.000 0.870 335 D CB 0.243 41.158 40.800 0.192 0.000 1.076 335 D HN 0.513 nan 8.370 nan 0.000 0.483 336 Y N 2.508 122.985 120.300 0.295 0.000 2.384 336 Y HA -0.005 4.577 4.550 0.053 0.000 0.289 336 Y C 2.271 178.197 175.900 0.043 0.000 1.152 336 Y CA 0.997 59.102 58.100 0.008 0.000 1.258 336 Y CB -0.591 37.762 38.460 -0.178 0.000 0.979 336 Y HN 0.712 nan 8.280 nan 0.000 0.549 337 G N 0.144 109.106 108.800 0.269 0.000 2.143 337 G HA2 -0.279 3.721 3.960 0.066 0.000 0.248 337 G HA3 -0.279 3.721 3.960 0.066 0.000 0.248 337 G C -0.199 174.752 174.900 0.085 0.000 0.991 337 G CA 0.373 45.580 45.100 0.179 0.000 0.689 337 G HN 0.375 nan 8.290 nan 0.000 0.522 338 D N -0.170 120.242 120.400 0.020 0.000 2.396 338 D HA 0.483 5.162 4.640 0.066 0.000 0.225 338 D C 1.444 177.696 176.300 -0.078 0.000 1.121 338 D CA -0.819 53.152 54.000 -0.047 0.000 0.853 338 D CB 0.453 41.195 40.800 -0.098 0.000 1.043 338 D HN 0.097 nan 8.370 nan 0.000 0.500 339 R N 1.780 122.249 120.500 -0.051 0.000 2.393 339 R HA 0.093 4.472 4.340 0.066 0.000 0.244 339 R C 0.611 176.870 176.300 -0.069 0.000 0.920 339 R CA -0.234 55.832 56.100 -0.056 0.000 1.076 339 R CB -0.459 29.825 30.300 -0.026 0.000 1.119 339 R HN 0.252 nan 8.270 nan 0.000 0.524 340 S N 1.431 117.085 115.700 -0.077 0.000 2.533 340 S HA 0.009 4.519 4.470 0.066 0.000 0.282 340 S C 1.411 175.962 174.600 -0.081 0.000 1.304 340 S CA -0.272 57.885 58.200 -0.072 0.000 1.063 340 S CB 1.085 64.243 63.200 -0.071 0.000 0.881 340 S HN 0.183 nan 8.310 nan 0.000 0.493 341 K N 5.160 125.519 120.400 -0.068 0.000 2.074 341 K HA -0.100 4.260 4.320 0.066 0.000 0.209 341 K C 2.014 178.570 176.600 -0.074 0.000 1.048 341 K CA 2.182 58.426 56.287 -0.070 0.000 0.926 341 K CB -0.808 31.658 32.500 -0.055 0.000 0.713 341 K HN 0.700 nan 8.250 nan 0.000 0.444 342 A N -0.203 122.580 122.820 -0.062 0.000 1.930 342 A HA -0.088 4.272 4.320 0.066 0.000 0.217 342 A C 2.261 179.812 177.584 -0.054 0.000 1.175 342 A CA 1.935 53.940 52.037 -0.054 0.000 0.627 342 A CB -0.731 18.246 19.000 -0.039 0.000 0.815 342 A HN 0.376 nan 8.150 nan 0.000 0.443 343 S N -0.135 115.531 115.700 -0.057 0.000 2.356 343 S HA -0.102 4.407 4.470 0.066 0.000 0.223 343 S C 1.798 176.337 174.600 -0.102 0.000 1.032 343 S CA 1.497 59.672 58.200 -0.041 0.000 1.005 343 S CB -0.452 62.687 63.200 -0.102 0.000 0.867 343 S HN 0.544 nan 8.310 nan 0.000 0.449 344 I N 1.217 121.688 120.570 -0.164 0.000 2.315 344 I HA -0.166 4.044 4.170 0.066 0.000 0.248 344 I C 2.628 178.625 176.117 -0.200 0.000 1.117 344 I CA 1.173 62.338 61.300 -0.225 0.000 1.404 344 I CB -0.297 37.590 38.000 -0.189 0.000 1.071 344 I HN 0.253 nan 8.210 nan 0.000 0.419 345 E N 1.626 121.738 120.200 -0.146 0.000 2.058 345 E HA -0.241 4.149 4.350 0.066 0.000 0.194 345 E C 2.083 178.577 176.600 -0.177 0.000 0.997 345 E CA 1.998 58.318 56.400 -0.133 0.000 0.801 345 E CB -0.167 29.474 29.700 -0.098 0.000 0.746 345 E HN 0.426 nan 8.360 nan 0.000 0.450 346 A N -0.631 122.059 122.820 -0.216 0.000 2.067 346 A HA -0.030 4.329 4.320 0.066 0.000 0.217 346 A C 0.380 177.546 177.584 -0.696 0.000 1.156 346 A CA 0.889 52.691 52.037 -0.391 0.000 0.683 346 A CB -0.120 18.658 19.000 -0.370 0.000 0.808 346 A HN 0.372 nan 8.150 nan 0.000 0.455 347 H N -1.416 117.460 119.070 -0.324 0.000 2.488 347 H HA 0.196 4.786 4.556 0.058 0.000 0.237 347 H C -2.369 172.418 175.328 -0.902 0.000 1.395 347 H CA -1.429 54.228 56.048 -0.651 0.000 1.491 347 H CB 0.732 29.956 29.762 -0.896 0.000 1.567 347 H HN 0.223 nan 8.280 nan 0.000 0.508 348 P HA -0.147 nan 4.420 nan 0.000 0.222 348 P C 1.797 178.960 177.300 -0.228 0.000 1.147 348 P CA 0.937 63.875 63.100 -0.269 0.000 0.790 348 P CB -0.141 31.503 31.700 -0.094 0.000 0.780 349 W N -0.889 120.413 121.300 0.005 0.000 2.611 349 W HA 0.013 4.724 4.660 0.085 0.000 0.251 349 W C 1.008 177.528 176.519 0.002 0.000 1.265 349 W CA 0.083 57.438 57.345 0.016 0.000 1.295 349 W CB -1.673 27.793 29.460 0.010 0.000 1.129 349 W HN -0.052 nan 8.180 nan 0.000 0.630 350 L N 1.355 122.283 121.223 -0.492 0.000 2.362 350 L HA -0.128 4.251 4.340 0.066 0.000 0.219 350 L C 2.584 179.368 176.870 -0.143 0.000 1.134 350 L CA 1.243 55.812 54.840 -0.453 0.000 0.807 350 L CB -0.482 41.160 42.059 -0.695 0.000 0.927 350 L HN -0.089 nan 8.230 nan 0.000 0.447 351 K N -1.259 119.032 120.400 -0.182 0.000 2.283 351 K HA -0.036 4.324 4.320 0.066 0.000 0.202 351 K C 0.366 176.714 176.600 -0.420 0.000 1.048 351 K CA 0.704 56.803 56.287 -0.314 0.000 0.948 351 K CB 0.092 32.329 32.500 -0.438 0.000 0.742 351 K HN 0.354 nan 8.250 nan 0.000 0.458 352 H N 0.000 119.128 119.070 0.097 0.000 2.539 352 H HA 0.000 4.594 4.556 0.064 0.000 0.296 352 H CA 0.000 56.087 56.048 0.066 0.000 1.023 352 H CB 0.000 29.787 29.762 0.042 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496