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 3f9x_1_A 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 0.000 176.604 176.600 0.006 0.000 0.988 193 K CA 0.000 56.290 56.287 0.005 0.000 0.838 193 K CB 0.000 32.503 32.500 0.005 0.000 1.064 194 S N 0.307 116.011 115.700 0.006 0.000 2.634 194 S HA 0.163 4.653 4.470 0.033 0.000 0.261 194 S C 1.056 175.661 174.600 0.009 0.000 1.271 194 S CA -0.318 57.886 58.200 0.007 0.000 0.985 194 S CB 1.376 64.580 63.200 0.007 0.000 0.968 194 S HN 0.770 nan 8.310 nan 0.000 0.568 195 K N 0.362 120.769 120.400 0.010 0.000 2.057 195 K HA -0.072 4.268 4.320 0.033 0.000 0.206 195 K C 2.236 178.844 176.600 0.013 0.000 1.050 195 K CA 1.192 57.486 56.287 0.013 0.000 0.935 195 K CB -0.872 31.636 32.500 0.013 0.000 0.715 195 K HN 0.751 nan 8.250 nan 0.000 0.439 196 A N 1.216 124.043 122.820 0.012 0.000 1.933 196 A HA -0.193 4.147 4.320 0.033 0.000 0.218 196 A C 1.817 179.408 177.584 0.011 0.000 1.175 196 A CA 1.689 53.733 52.037 0.012 0.000 0.628 196 A CB -0.407 18.599 19.000 0.010 0.000 0.814 196 A HN 0.462 nan 8.150 nan 0.000 0.444 197 E N -0.289 119.916 120.200 0.010 0.000 2.047 197 E HA -0.095 4.275 4.350 0.033 0.000 0.191 197 E C 1.956 178.561 176.600 0.010 0.000 0.987 197 E CA 1.058 57.462 56.400 0.008 0.000 0.799 197 E CB -0.257 29.447 29.700 0.006 0.000 0.752 197 E HN 0.606 nan 8.360 nan 0.000 0.449 198 L N 0.904 122.134 121.223 0.011 0.000 2.046 198 L HA -0.239 4.121 4.340 0.033 0.000 0.208 198 L C 2.576 179.456 176.870 0.017 0.000 1.077 198 L CA 1.273 56.120 54.840 0.013 0.000 0.747 198 L CB -0.307 41.760 42.059 0.014 0.000 0.896 198 L HN 0.155 nan 8.230 nan 0.000 0.432 199 Q N -1.012 118.800 119.800 0.020 0.000 2.079 199 Q HA -0.210 4.150 4.340 0.033 0.000 0.200 199 Q C 2.495 178.512 176.000 0.029 0.000 0.974 199 Q CA 1.780 57.599 55.803 0.028 0.000 0.840 199 Q CB -0.160 28.595 28.738 0.027 0.000 0.898 199 Q HN 0.426 nan 8.270 nan 0.000 0.430 200 S N 0.658 116.371 115.700 0.021 0.000 2.368 200 S HA -0.205 4.285 4.470 0.033 0.000 0.225 200 S C 1.684 176.293 174.600 0.015 0.000 1.030 200 S CA 1.347 59.558 58.200 0.018 0.000 0.999 200 S CB -0.059 63.148 63.200 0.011 0.000 0.844 200 S HN 0.328 nan 8.310 nan 0.000 0.459 201 E N 0.449 120.655 120.200 0.010 0.000 2.077 201 E HA -0.168 4.202 4.350 0.033 0.000 0.193 201 E C 2.209 178.810 176.600 0.002 0.000 0.989 201 E CA 1.224 57.626 56.400 0.003 0.000 0.800 201 E CB -0.207 29.493 29.700 0.001 0.000 0.746 201 E HN 0.696 nan 8.360 nan 0.000 0.452 202 E N 1.151 121.360 120.200 0.013 0.000 2.077 202 E HA -0.235 4.135 4.350 0.033 0.000 0.193 202 E C 2.228 178.839 176.600 0.018 0.000 0.989 202 E CA 0.843 57.252 56.400 0.015 0.000 0.800 202 E CB 0.039 29.758 29.700 0.031 0.000 0.746 202 E HN 0.039 nan 8.360 nan 0.000 0.452 203 R N 1.004 121.537 120.500 0.055 0.000 2.091 203 R HA -0.180 4.180 4.340 0.033 0.000 0.238 203 R C 2.421 178.752 176.300 0.052 0.000 1.136 203 R CA 1.936 58.104 56.100 0.113 0.000 0.959 203 R CB -0.134 30.228 30.300 0.104 0.000 0.856 203 R HN -0.021 nan 8.270 nan 0.000 0.437 204 K N 0.183 120.590 120.400 0.011 0.000 2.026 204 K HA -0.156 4.184 4.320 0.033 0.000 0.208 204 K C 2.258 178.820 176.600 -0.063 0.000 1.048 204 K CA 1.466 57.742 56.287 -0.019 0.000 0.929 204 K CB -0.044 32.446 32.500 -0.018 0.000 0.713 204 K HN 0.174 nan 8.250 nan 0.000 0.439 205 R N 0.349 120.806 120.500 -0.072 0.000 2.083 205 R HA -0.129 4.231 4.340 0.033 0.000 0.237 205 R C 2.367 178.532 176.300 -0.226 0.000 1.137 205 R CA 1.848 57.875 56.100 -0.121 0.000 0.951 205 R CB -0.350 29.897 30.300 -0.089 0.000 0.851 205 R HN 0.286 nan 8.270 nan 0.000 0.434 206 I N 0.604 121.034 120.570 -0.234 0.000 2.202 206 I HA -0.247 3.943 4.170 0.033 0.000 0.242 206 I C 1.648 177.522 176.117 -0.405 0.000 1.091 206 I CA 1.144 62.194 61.300 -0.417 0.000 1.368 206 I CB -0.344 37.369 38.000 -0.478 0.000 1.058 206 I HN 0.079 nan 8.210 nan 0.000 0.410 207 D N 1.044 121.329 120.400 -0.191 0.000 2.133 207 D HA -0.213 4.448 4.640 0.033 0.000 0.195 207 D C 2.100 178.293 176.300 -0.178 0.000 0.997 207 D CA 1.394 55.326 54.000 -0.113 0.000 0.840 207 D CB -0.240 40.553 40.800 -0.011 0.000 0.947 207 D HN 0.429 nan 8.370 nan 0.000 0.452 208 E N -0.173 119.918 120.200 -0.183 0.000 2.106 208 E HA -0.072 4.298 4.350 0.033 0.000 0.192 208 E C 2.348 178.809 176.600 -0.232 0.000 0.984 208 E CA 0.288 56.585 56.400 -0.170 0.000 0.806 208 E CB -0.035 29.587 29.700 -0.131 0.000 0.750 208 E HN 0.280 nan 8.360 nan 0.000 0.458 209 L N 0.696 121.690 121.223 -0.382 0.000 2.093 209 L HA -0.158 4.202 4.340 0.033 0.000 0.208 209 L C 2.395 179.034 176.870 -0.386 0.000 1.085 209 L CA 0.827 55.365 54.840 -0.503 0.000 0.755 209 L CB -0.248 41.158 42.059 -1.088 0.000 0.904 209 L HN 0.136 nan 8.230 nan 0.000 0.435 210 I N -0.142 120.202 120.570 -0.376 0.000 2.208 210 I HA -0.311 3.879 4.170 0.033 0.000 0.245 210 I C 2.611 178.647 176.117 -0.135 0.000 1.097 210 I CA 1.404 62.579 61.300 -0.209 0.000 1.363 210 I CB -0.212 37.603 38.000 -0.308 0.000 1.051 210 I HN 0.312 nan 8.210 nan 0.000 0.413 211 E N 1.502 121.618 120.200 -0.139 0.000 2.023 211 E HA -0.259 4.111 4.350 0.033 0.000 0.196 211 E C 2.198 178.754 176.600 -0.072 0.000 1.003 211 E CA 2.487 58.838 56.400 -0.083 0.000 0.809 211 E CB -0.242 29.412 29.700 -0.077 0.000 0.755 211 E HN 0.485 nan 8.360 nan 0.000 0.449 212 S N -0.876 114.769 115.700 -0.091 0.000 2.402 212 S HA 0.005 4.495 4.470 0.033 0.000 0.229 212 S C 1.884 176.442 174.600 -0.070 0.000 1.021 212 S CA 0.880 59.035 58.200 -0.074 0.000 0.974 212 S CB -0.779 62.373 63.200 -0.079 0.000 0.800 212 S HN 0.824 nan 8.310 nan 0.000 0.484 213 G N 1.507 110.262 108.800 -0.076 0.000 2.179 213 G HA2 -0.345 3.635 3.960 0.033 0.000 0.257 213 G HA3 -0.345 3.635 3.960 0.033 0.000 0.257 213 G C -0.062 174.816 174.900 -0.037 0.000 1.010 213 G CA 0.521 45.576 45.100 -0.075 0.000 0.736 213 G HN 0.816 nan 8.290 nan 0.000 0.513 214 K N 0.657 121.044 120.400 -0.023 0.000 2.379 214 K HA 0.335 4.675 4.320 0.033 0.000 0.284 214 K C 0.189 176.828 176.600 0.066 0.000 1.044 214 K CA 0.098 56.387 56.287 0.003 0.000 0.974 214 K CB 0.158 32.648 32.500 -0.017 0.000 0.962 214 K HN 0.355 nan 8.250 nan 0.000 0.474 215 E N 4.276 124.513 120.200 0.062 0.000 3.786 215 E HA 0.077 4.447 4.350 0.033 0.000 0.215 215 E C -1.089 175.572 176.600 0.101 0.000 1.188 215 E CA -0.231 56.229 56.400 0.099 0.000 1.248 215 E CB 0.921 30.657 29.700 0.059 0.000 1.260 215 E HN 0.586 nan 8.360 nan 0.000 0.426 216 E N -0.319 119.950 120.200 0.114 0.000 2.349 216 E HA 0.369 4.739 4.350 0.033 0.000 0.265 216 E C 0.859 177.546 176.600 0.145 0.000 1.064 216 E CA -0.127 56.326 56.400 0.087 0.000 0.886 216 E CB 1.075 30.798 29.700 0.038 0.000 1.036 216 E HN 0.483 nan 8.360 nan 0.000 0.413 217 G N 1.511 110.366 108.800 0.091 0.000 2.136 217 G HA2 -0.273 3.707 3.960 0.033 0.000 0.242 217 G HA3 -0.273 3.707 3.960 0.033 0.000 0.242 217 G C -0.091 174.963 174.900 0.257 0.000 0.989 217 G CA 0.183 45.341 45.100 0.096 0.000 0.682 217 G HN 0.332 nan 8.290 nan 0.000 0.522 218 M N -0.667 119.043 119.600 0.182 0.000 2.484 218 M HA 0.601 5.101 4.480 0.033 0.000 0.289 218 M C -0.307 176.044 176.300 0.085 0.000 1.206 218 M CA -0.854 54.535 55.300 0.148 0.000 0.892 218 M CB 2.716 35.391 32.600 0.125 0.000 1.712 218 M HN 0.313 nan 8.290 nan 0.000 0.462 219 K N 1.179 121.618 120.400 0.066 0.000 2.536 219 K HA 0.731 5.071 4.320 0.033 0.000 0.269 219 K C -1.585 175.037 176.600 0.036 0.000 0.965 219 K CA -0.877 55.437 56.287 0.044 0.000 0.860 219 K CB 1.889 34.410 32.500 0.036 0.000 1.423 219 K HN 0.640 nan 8.250 nan 0.000 0.438 220 I N 1.505 122.092 120.570 0.028 0.000 2.474 220 I HA 0.192 4.382 4.170 0.033 0.000 0.287 220 I C -0.297 175.831 176.117 0.018 0.000 1.048 220 I CA -0.010 61.305 61.300 0.024 0.000 1.383 220 I CB 0.927 38.939 38.000 0.020 0.000 1.412 220 I HN 0.657 nan 8.210 nan 0.000 0.531 221 D N 5.248 125.658 120.400 0.015 0.000 2.559 221 D HA 0.509 5.169 4.640 0.033 0.000 0.250 221 D C -1.108 175.194 176.300 0.004 0.000 1.135 221 D CA -0.499 53.507 54.000 0.009 0.000 0.955 221 D CB 1.909 42.714 40.800 0.009 0.000 1.442 221 D HN 0.233 nan 8.370 nan 0.000 0.471 222 L N 1.785 123.008 121.223 -0.001 0.000 2.275 222 L HA 0.437 4.797 4.340 0.033 0.000 0.288 222 L C -0.350 176.511 176.870 -0.014 0.000 1.046 222 L CA -0.734 54.102 54.840 -0.007 0.000 0.805 222 L CB 1.113 43.168 42.059 -0.006 0.000 1.193 222 L HN 0.272 nan 8.230 nan 0.000 0.426 223 I N 2.413 122.968 120.570 -0.025 0.000 2.378 223 I HA 0.169 4.359 4.170 0.033 0.000 0.291 223 I C -0.018 176.074 176.117 -0.042 0.000 0.992 223 I CA -0.578 60.702 61.300 -0.034 0.000 1.154 223 I CB 1.583 39.556 38.000 -0.045 0.000 1.315 223 I HN 0.513 nan 8.210 nan 0.000 0.448 224 D N 4.804 125.184 120.400 -0.034 0.000 2.520 224 D HA 0.213 4.873 4.640 0.033 0.000 0.243 224 D C 1.286 177.560 176.300 -0.044 0.000 1.160 224 D CA 1.826 55.807 54.000 -0.031 0.000 0.877 224 D CB 0.634 41.420 40.800 -0.023 0.000 1.150 224 D HN 0.905 nan 8.370 nan 0.000 0.494 225 G N 3.910 112.682 108.800 -0.045 0.000 2.199 225 G HA2 -0.315 3.665 3.960 0.033 0.000 0.254 225 G HA3 -0.315 3.665 3.960 0.033 0.000 0.254 225 G C 1.036 175.868 174.900 -0.113 0.000 0.982 225 G CA 0.642 45.709 45.100 -0.056 0.000 0.632 225 G HN 0.579 nan 8.290 nan 0.000 0.529 226 K N -0.141 120.182 120.400 -0.128 0.000 2.425 226 K HA 0.484 4.824 4.320 0.033 0.000 0.201 226 K C 1.495 178.004 176.600 -0.152 0.000 1.128 226 K CA 0.543 56.708 56.287 -0.204 0.000 1.000 226 K CB 1.403 33.776 32.500 -0.211 0.000 0.961 226 K HN 1.412 nan 8.250 nan 0.000 0.555 227 G N 2.296 111.046 108.800 -0.084 0.000 2.481 227 G HA2 -0.266 3.714 3.960 0.033 0.000 0.230 227 G HA3 -0.266 3.714 3.960 0.033 0.000 0.230 227 G C -0.956 173.926 174.900 -0.029 0.000 1.210 227 G CA -0.643 44.430 45.100 -0.045 0.000 0.936 227 G HN 0.173 nan 8.290 nan 0.000 0.583 228 R N 0.502 120.998 120.500 -0.006 0.000 2.641 228 R HA 0.522 4.882 4.340 0.033 0.000 0.269 228 R C 0.752 177.053 176.300 0.002 0.000 1.074 228 R CA 0.613 56.717 56.100 0.007 0.000 1.133 228 R CB 0.756 31.073 30.300 0.029 0.000 1.029 228 R HN 1.113 nan 8.270 nan 0.000 0.488 229 G N 0.064 108.868 108.800 0.007 0.000 2.766 229 G HA2 0.522 4.502 3.960 0.033 0.000 0.288 229 G HA3 0.522 4.502 3.960 0.033 0.000 0.288 229 G C -1.523 173.394 174.900 0.027 0.000 1.408 229 G CA -0.556 44.552 45.100 0.013 0.000 0.852 229 G HN 0.347 nan 8.290 nan 0.000 0.487 230 V N 0.989 120.924 119.914 0.035 0.000 2.448 230 V HA 0.573 4.713 4.120 0.033 0.000 0.295 230 V C 0.085 176.195 176.094 0.027 0.000 1.025 230 V CA -0.615 61.707 62.300 0.036 0.000 0.859 230 V CB 1.086 32.935 31.823 0.045 0.000 0.988 230 V HN 0.786 nan 8.190 nan 0.000 0.431 231 I N 1.774 122.364 120.570 0.034 0.000 2.603 231 I HA 0.961 5.151 4.170 0.033 0.000 0.300 231 I C 0.309 176.470 176.117 0.074 0.000 1.017 231 I CA -0.820 60.504 61.300 0.040 0.000 1.098 231 I CB 1.964 39.984 38.000 0.033 0.000 1.279 231 I HN 0.609 nan 8.210 nan 0.000 0.437 232 A N 3.350 126.230 122.820 0.100 0.000 2.440 232 A HA 0.426 4.766 4.320 0.033 0.000 0.251 232 A C 0.966 178.641 177.584 0.152 0.000 1.089 232 A CA 0.261 52.426 52.037 0.212 0.000 0.779 232 A CB 0.068 19.237 19.000 0.282 0.000 1.022 232 A HN 0.942 nan 8.150 nan 0.000 0.492 233 T N -1.354 113.290 114.554 0.151 0.000 3.054 233 T HA 0.304 4.674 4.350 0.033 0.000 0.255 233 T C 0.260 174.978 174.700 0.030 0.000 1.035 233 T CA 0.270 62.413 62.100 0.071 0.000 0.941 233 T CB -0.525 68.374 68.868 0.052 0.000 1.026 233 T HN 0.873 nan 8.240 nan 0.000 0.533 234 K N 0.209 120.620 120.400 0.018 0.000 2.533 234 K HA 0.498 4.838 4.320 0.033 0.000 0.272 234 K C -1.197 175.369 176.600 -0.057 0.000 0.985 234 K CA -1.078 55.162 56.287 -0.079 0.000 0.876 234 K CB 1.561 33.932 32.500 -0.214 0.000 1.452 234 K HN 0.013 nan 8.250 nan 0.000 0.439 235 Q N 1.282 121.040 119.800 -0.070 0.000 2.313 235 Q HA 0.212 4.572 4.340 0.033 0.000 0.266 235 Q C -1.483 174.452 176.000 -0.108 0.000 0.989 235 Q CA -0.268 55.533 55.803 -0.003 0.000 0.890 235 Q CB 0.406 29.143 28.738 -0.001 0.000 1.200 235 Q HN 0.459 nan 8.270 nan 0.000 0.396 236 F N 1.294 121.251 119.950 0.011 0.000 2.422 236 F HA 0.360 4.909 4.527 0.037 0.000 0.333 236 F C 0.375 176.182 175.800 0.012 0.000 1.095 236 F CA -0.619 57.389 58.000 0.014 0.000 1.038 236 F CB 1.940 40.947 39.000 0.012 0.000 1.156 236 F HN 0.418 nan 8.300 nan 0.000 0.483 237 S N 1.692 117.500 115.700 0.180 0.000 2.578 237 S HA 0.373 4.863 4.470 0.033 0.000 0.283 237 S C -0.144 174.526 174.600 0.116 0.000 1.195 237 S CA -0.887 57.380 58.200 0.112 0.000 1.050 237 S CB 1.185 64.424 63.200 0.065 0.000 1.012 237 S HN 0.566 nan 8.310 nan 0.000 0.511 238 R N 0.666 121.213 120.500 0.078 0.000 2.494 238 R HA 0.193 4.553 4.340 0.033 0.000 0.291 238 R C 1.313 177.648 176.300 0.059 0.000 0.953 238 R CA 1.531 57.667 56.100 0.059 0.000 1.098 238 R CB -0.546 29.780 30.300 0.042 0.000 0.911 238 R HN 1.028 nan 8.270 nan 0.000 0.407 239 G N 2.899 111.731 108.800 0.054 0.000 2.234 239 G HA2 -0.241 3.740 3.960 0.033 0.000 0.235 239 G HA3 -0.241 3.740 3.960 0.033 0.000 0.235 239 G C -0.320 174.625 174.900 0.076 0.000 0.997 239 G CA 0.139 45.270 45.100 0.053 0.000 0.623 239 G HN 0.673 nan 8.290 nan 0.000 0.514 240 D N 0.155 120.622 120.400 0.112 0.000 2.423 240 D HA 0.394 5.054 4.640 0.033 0.000 0.238 240 D C 0.537 176.945 176.300 0.179 0.000 1.142 240 D CA -0.310 53.795 54.000 0.175 0.000 0.884 240 D CB 0.364 41.332 40.800 0.281 0.000 1.199 240 D HN 0.196 nan 8.370 nan 0.000 0.438 241 F N 2.159 122.135 119.950 0.044 0.000 2.578 241 F HA 0.002 4.550 4.527 0.035 0.000 0.376 241 F C 0.867 176.709 175.800 0.071 0.000 1.085 241 F CA 0.039 58.045 58.000 0.010 0.000 1.260 241 F CB 0.527 39.512 39.000 -0.025 0.000 1.095 241 F HN 0.078 nan 8.300 nan 0.000 0.573 242 V N 5.749 125.354 119.914 -0.515 0.000 2.602 242 V HA 0.226 4.366 4.120 0.033 0.000 0.235 242 V C 0.001 175.776 176.094 -0.533 0.000 1.087 242 V CA 0.694 62.730 62.300 -0.439 0.000 1.117 242 V CB 0.609 32.102 31.823 -0.551 0.000 0.820 242 V HN 0.626 nan 8.190 nan 0.000 0.490 243 V N -0.548 118.824 119.914 -0.902 0.000 3.225 243 V HA 0.402 4.542 4.120 0.033 0.000 0.293 243 V C -1.484 174.277 176.094 -0.554 0.000 1.405 243 V CA -0.731 61.246 62.300 -0.538 0.000 1.038 243 V CB 2.230 33.939 31.823 -0.190 0.000 1.123 243 V HN 0.544 nan 8.190 nan 0.000 0.447 244 E N 2.544 122.693 120.200 -0.085 0.000 2.331 244 E HA 0.239 4.609 4.350 0.033 0.000 0.272 244 E C -1.437 175.192 176.600 0.048 0.000 1.036 244 E CA -0.492 55.933 56.400 0.042 0.000 0.864 244 E CB 0.943 30.780 29.700 0.228 0.000 1.035 244 E HN 0.659 nan 8.360 nan 0.000 0.408 245 Y N 5.446 125.702 120.300 -0.072 0.000 2.640 245 Y HA 0.041 4.621 4.550 0.050 0.000 0.355 245 Y C -0.640 175.287 175.900 0.044 0.000 1.088 245 Y CA 0.015 58.103 58.100 -0.020 0.000 1.443 245 Y CB -0.127 38.276 38.460 -0.095 0.000 1.224 245 Y HN 0.459 nan 8.280 nan 0.000 0.516 246 H N 4.549 123.457 119.070 -0.270 0.000 2.459 246 H HA 0.637 5.214 4.556 0.035 0.000 0.332 246 H C -0.188 175.026 175.328 -0.191 0.000 1.094 246 H CA 0.291 56.259 56.048 -0.133 0.000 1.224 246 H CB 1.356 31.077 29.762 -0.068 0.000 1.449 246 H HN 0.882 nan 8.280 nan 0.000 0.484 247 G N 3.280 111.825 108.800 -0.425 0.000 2.510 247 G HA2 0.027 4.007 3.960 0.033 0.000 0.277 247 G HA3 0.027 4.007 3.960 0.033 0.000 0.277 247 G C -1.411 173.358 174.900 -0.220 0.000 1.223 247 G CA -0.679 44.295 45.100 -0.211 0.000 0.887 247 G HN 0.491 nan 8.290 nan 0.000 0.485 248 D N 1.141 121.497 120.400 -0.073 0.000 2.339 248 D HA 0.383 5.043 4.640 0.033 0.000 0.241 248 D C -0.092 176.201 176.300 -0.012 0.000 1.183 248 D CA -0.111 53.867 54.000 -0.037 0.000 0.859 248 D CB 1.745 42.553 40.800 0.013 0.000 1.067 248 D HN 0.271 nan 8.370 nan 0.000 0.484 249 L N 4.861 126.068 121.223 -0.027 0.000 2.369 249 L HA 0.316 4.676 4.340 0.033 0.000 0.279 249 L C -0.283 176.623 176.870 0.059 0.000 1.108 249 L CA 0.044 54.901 54.840 0.028 0.000 0.852 249 L CB -0.150 41.900 42.059 -0.014 0.000 1.169 249 L HN 0.334 nan 8.230 nan 0.000 0.452 250 I N 1.279 121.894 120.570 0.074 0.000 3.042 250 I HA 0.762 4.952 4.170 0.033 0.000 0.310 250 I C -0.735 175.387 176.117 0.008 0.000 1.117 250 I CA -0.971 60.354 61.300 0.041 0.000 1.003 250 I CB 2.106 40.113 38.000 0.011 0.000 1.228 250 I HN 0.590 nan 8.210 nan 0.000 0.443 251 E N 2.773 122.932 120.200 -0.069 0.000 2.504 251 E HA 0.359 4.729 4.350 0.033 0.000 0.253 251 E C 0.573 177.094 176.600 -0.133 0.000 1.151 251 E CA -0.580 55.685 56.400 -0.225 0.000 0.972 251 E CB 1.335 30.879 29.700 -0.260 0.000 1.247 251 E HN 0.776 nan 8.360 nan 0.000 0.519 252 I N -0.317 120.163 120.570 -0.150 0.000 2.315 252 I HA -0.235 3.955 4.170 0.033 0.000 0.248 252 I C 1.316 177.417 176.117 -0.026 0.000 1.117 252 I CA 1.527 62.795 61.300 -0.053 0.000 1.404 252 I CB -0.082 37.877 38.000 -0.069 0.000 1.071 252 I HN 0.621 nan 8.210 nan 0.000 0.419 253 T N 0.089 114.614 114.554 -0.048 0.000 2.674 253 T HA -0.227 4.143 4.350 0.033 0.000 0.265 253 T C 1.580 176.263 174.700 -0.027 0.000 1.039 253 T CA 1.889 63.968 62.100 -0.035 0.000 1.150 253 T CB -0.363 68.482 68.868 -0.039 0.000 0.864 253 T HN 0.414 nan 8.240 nan 0.000 0.427 254 D N 0.925 121.308 120.400 -0.030 0.000 2.144 254 D HA 0.015 4.675 4.640 0.033 0.000 0.200 254 D C 2.251 178.538 176.300 -0.021 0.000 0.978 254 D CA 1.121 55.104 54.000 -0.028 0.000 0.833 254 D CB -0.369 40.417 40.800 -0.023 0.000 0.961 254 D HN 0.335 nan 8.370 nan 0.000 0.470 255 A N 0.770 123.594 122.820 0.007 0.000 1.883 255 A HA -0.205 4.135 4.320 0.033 0.000 0.217 255 A C 2.146 179.774 177.584 0.073 0.000 1.186 255 A CA 1.540 53.614 52.037 0.061 0.000 0.624 255 A CB -0.422 18.669 19.000 0.151 0.000 0.822 255 A HN 0.179 nan 8.150 nan 0.000 0.444 256 K N -0.444 119.987 120.400 0.052 0.000 2.097 256 K HA -0.153 4.187 4.320 0.033 0.000 0.205 256 K C 2.204 178.791 176.600 -0.022 0.000 1.050 256 K CA 1.445 57.746 56.287 0.024 0.000 0.938 256 K CB -0.191 32.311 32.500 0.004 0.000 0.718 256 K HN 0.542 nan 8.250 nan 0.000 0.442 257 K N 1.500 121.874 120.400 -0.042 0.000 2.032 257 K HA -0.181 4.159 4.320 0.033 0.000 0.209 257 K C 2.133 178.648 176.600 -0.141 0.000 1.048 257 K CA 1.482 57.725 56.287 -0.072 0.000 0.927 257 K CB 0.039 32.502 32.500 -0.063 0.000 0.712 257 K HN 0.042 nan 8.250 nan 0.000 0.441 258 R N 0.307 120.688 120.500 -0.199 0.000 2.075 258 R HA -0.072 4.288 4.340 0.033 0.000 0.232 258 R C 2.310 178.252 176.300 -0.596 0.000 1.126 258 R CA 1.226 57.033 56.100 -0.488 0.000 0.963 258 R CB -0.155 29.861 30.300 -0.474 0.000 0.858 258 R HN 0.313 nan 8.270 nan 0.000 0.435 259 E N 0.844 120.926 120.200 -0.197 0.000 2.070 259 E HA -0.225 4.145 4.350 0.033 0.000 0.197 259 E C 2.042 178.633 176.600 -0.016 0.000 1.004 259 E CA 1.567 57.967 56.400 -0.001 0.000 0.805 259 E CB -0.180 29.575 29.700 0.091 0.000 0.744 259 E HN 0.351 nan 8.360 nan 0.000 0.451 260 A N 1.084 123.874 122.820 -0.050 0.000 1.933 260 A HA -0.136 4.204 4.320 0.033 0.000 0.218 260 A C 2.346 179.914 177.584 -0.026 0.000 1.175 260 A CA 1.007 53.030 52.037 -0.024 0.000 0.628 260 A CB -0.601 18.381 19.000 -0.030 0.000 0.814 260 A HN 0.133 nan 8.150 nan 0.000 0.444 261 L N -1.912 119.254 121.223 -0.095 0.000 2.027 261 L HA -0.178 4.182 4.340 0.033 0.000 0.206 261 L C 2.583 179.487 176.870 0.055 0.000 1.074 261 L CA 1.261 56.062 54.840 -0.065 0.000 0.745 261 L CB -0.691 41.278 42.059 -0.149 0.000 0.898 261 L HN 0.421 nan 8.230 nan 0.000 0.433 262 Y N 0.056 120.388 120.300 0.054 0.000 2.224 262 Y HA -0.187 4.380 4.550 0.028 0.000 0.289 262 Y C 2.632 178.569 175.900 0.063 0.000 1.146 262 Y CA 0.525 58.664 58.100 0.065 0.000 1.182 262 Y CB -1.301 37.209 38.460 0.084 0.000 0.983 262 Y HN 0.134 nan 8.280 nan 0.000 0.524 263 A N -0.119 122.824 122.820 0.204 0.000 2.076 263 A HA -0.244 4.096 4.320 0.033 0.000 0.220 263 A C 2.068 179.713 177.584 0.102 0.000 1.160 263 A CA 1.683 53.801 52.037 0.134 0.000 0.653 263 A CB -0.627 18.429 19.000 0.094 0.000 0.801 263 A HN 0.588 nan 8.150 nan 0.000 0.455 264 Q N -1.075 118.784 119.800 0.097 0.000 2.331 264 Q HA -0.022 4.338 4.340 0.033 0.000 0.203 264 Q C -0.131 175.917 176.000 0.080 0.000 0.944 264 Q CA 0.687 56.535 55.803 0.074 0.000 0.892 264 Q CB 0.207 28.979 28.738 0.058 0.000 0.983 264 Q HN 0.549 nan 8.270 nan 0.000 0.482 265 D N 0.408 120.872 120.400 0.107 0.000 2.441 265 D HA 0.101 4.761 4.640 0.033 0.000 0.231 265 D C -1.922 174.434 176.300 0.094 0.000 1.073 265 D CA -2.430 51.628 54.000 0.096 0.000 0.850 265 D CB 1.457 42.321 40.800 0.106 0.000 1.062 265 D HN -0.110 nan 8.370 nan 0.000 0.524 266 P HA -0.065 nan 4.420 nan 0.000 0.233 266 P C 0.970 178.314 177.300 0.073 0.000 1.167 266 P CA 0.410 63.556 63.100 0.076 0.000 0.770 266 P CB 0.198 31.936 31.700 0.063 0.000 0.837 267 S N -1.723 114.016 115.700 0.064 0.000 2.522 267 S HA 0.006 4.496 4.470 0.033 0.000 0.227 267 S C 0.897 175.533 174.600 0.060 0.000 0.986 267 S CA 0.156 58.391 58.200 0.058 0.000 0.929 267 S CB -1.479 61.748 63.200 0.046 0.000 0.769 267 S HN 0.046 nan 8.310 nan 0.000 0.529 268 T N 2.416 117.005 114.554 0.058 0.000 2.851 268 T HA 0.572 4.942 4.350 0.033 0.000 0.298 268 T C 0.771 175.514 174.700 0.072 0.000 0.977 268 T CA -0.075 62.042 62.100 0.029 0.000 1.126 268 T CB 1.241 70.098 68.868 -0.019 0.000 0.916 268 T HN 0.444 nan 8.240 nan 0.000 0.529 269 G N 0.328 109.222 108.800 0.156 0.000 2.531 269 G HA2 0.419 4.399 3.960 0.033 0.000 0.281 269 G HA3 0.419 4.399 3.960 0.033 0.000 0.281 269 G C -0.687 174.231 174.900 0.031 0.000 1.382 269 G CA -0.614 44.569 45.100 0.139 0.000 1.045 269 G HN 0.802 nan 8.290 nan 0.000 0.533 270 C N -0.018 119.118 119.300 -0.274 0.000 2.250 270 C HA 0.487 4.967 4.460 0.033 0.000 0.319 270 C C -0.494 174.194 174.990 -0.504 0.000 1.124 270 C CA -0.534 58.334 59.018 -0.249 0.000 1.527 270 C CB -1.643 25.981 27.740 -0.194 0.000 2.001 270 C HN 0.651 nan 8.230 nan 0.000 0.435 271 Y N 0.435 120.726 120.300 -0.015 0.000 2.675 271 Y HA 0.351 4.922 4.550 0.036 0.000 0.248 271 Y C 0.828 176.808 175.900 0.134 0.000 1.161 271 Y CA -0.342 57.792 58.100 0.058 0.000 1.203 271 Y CB -0.021 38.459 38.460 0.032 0.000 1.262 271 Y HN 0.508 nan 8.280 nan 0.000 0.544 272 M N 0.758 120.462 119.600 0.174 0.000 2.144 272 M HA 0.224 4.724 4.480 0.033 0.000 0.356 272 M C -1.448 174.883 176.300 0.051 0.000 1.217 272 M CA -0.386 54.982 55.300 0.114 0.000 1.087 272 M CB 0.902 33.561 32.600 0.098 0.000 1.609 272 M HN 0.044 nan 8.290 nan 0.000 0.467 273 Y N 3.880 124.121 120.300 -0.097 0.000 2.447 273 Y HA 0.418 4.977 4.550 0.015 0.000 0.325 273 Y C -1.444 174.445 175.900 -0.018 0.000 0.976 273 Y CA -1.516 56.525 58.100 -0.099 0.000 1.280 273 Y CB 0.460 38.712 38.460 -0.347 0.000 1.104 273 Y HN 0.469 nan 8.280 nan 0.000 0.486 274 Y N 6.230 126.802 120.300 0.454 0.000 2.301 274 Y HA 0.502 5.082 4.550 0.050 0.000 0.325 274 Y C -0.168 176.010 175.900 0.464 0.000 1.203 274 Y CA -0.187 58.116 58.100 0.339 0.000 1.255 274 Y CB 0.870 39.437 38.460 0.177 0.000 1.232 274 Y HN 0.475 nan 8.280 nan 0.000 0.501 275 F N -1.372 118.759 119.950 0.303 0.000 2.741 275 F HA 0.663 5.198 4.527 0.015 0.000 0.313 275 F C -1.711 174.239 175.800 0.250 0.000 1.153 275 F CA -1.478 56.651 58.000 0.215 0.000 0.931 275 F CB 1.346 40.399 39.000 0.088 0.000 1.335 275 F HN 0.172 nan 8.300 nan 0.000 0.460 276 Q N 1.207 121.203 119.800 0.326 0.000 2.245 276 Q HA 0.542 4.902 4.340 0.033 0.000 0.256 276 Q C -1.962 174.296 176.000 0.430 0.000 0.942 276 Q CA -0.647 55.303 55.803 0.245 0.000 0.896 276 Q CB 1.887 30.735 28.738 0.183 0.000 1.272 276 Q HN 0.659 nan 8.270 nan 0.000 0.442 277 Y N 2.513 122.953 120.300 0.233 0.000 2.358 277 Y HA 0.300 4.866 4.550 0.027 0.000 0.324 277 Y C -0.853 175.169 175.900 0.203 0.000 1.123 277 Y CA -1.014 57.213 58.100 0.212 0.000 1.067 277 Y CB 0.759 39.281 38.460 0.103 0.000 1.230 277 Y HN 0.644 nan 8.280 nan 0.000 0.429 278 L N 5.604 126.664 121.223 -0.272 0.000 3.660 278 L HA -0.357 4.003 4.340 0.033 0.000 0.440 278 L C 0.625 177.452 176.870 -0.072 0.000 1.262 278 L CA 1.097 55.775 54.840 -0.270 0.000 0.837 278 L CB -2.070 39.689 42.059 -0.499 0.000 1.689 278 L HN 0.873 nan 8.230 nan 0.000 0.890 279 S N -2.261 113.432 115.700 -0.011 0.000 3.476 279 S HA -0.222 4.269 4.470 0.033 0.000 0.309 279 S C 0.289 174.891 174.600 0.002 0.000 1.222 279 S CA 1.890 60.091 58.200 0.003 0.000 0.922 279 S CB -0.594 62.597 63.200 -0.015 0.000 1.023 279 S HN 0.699 nan 8.310 nan 0.000 0.591 280 K N 0.617 121.036 120.400 0.033 0.000 2.435 280 K HA 0.614 4.954 4.320 0.033 0.000 0.251 280 K C -0.683 175.876 176.600 -0.070 0.000 0.954 280 K CA -0.417 55.837 56.287 -0.054 0.000 0.820 280 K CB 1.546 33.976 32.500 -0.117 0.000 1.292 280 K HN -0.025 nan 8.250 nan 0.000 0.436 281 T N 2.998 117.434 114.554 -0.196 0.000 2.780 281 T HA 0.367 4.737 4.350 0.033 0.000 0.294 281 T C -0.964 173.478 174.700 -0.431 0.000 0.949 281 T CA 0.038 62.033 62.100 -0.176 0.000 1.074 281 T CB -0.017 68.810 68.868 -0.067 0.000 0.910 281 T HN 0.337 nan 8.240 nan 0.000 0.501 282 Y N 0.477 120.511 120.300 -0.442 0.000 2.587 282 Y HA 0.656 5.222 4.550 0.026 0.000 0.337 282 Y C 0.264 175.847 175.900 -0.529 0.000 1.065 282 Y CA -0.984 56.758 58.100 -0.597 0.000 1.126 282 Y CB 1.719 39.569 38.460 -1.017 0.000 1.279 282 Y HN 0.676 nan 8.280 nan 0.000 0.489 283 C N 1.490 120.718 119.300 -0.120 0.000 2.701 283 C HA 0.706 5.186 4.460 0.033 0.000 0.336 283 C C -1.336 173.704 174.990 0.083 0.000 1.123 283 C CA -0.630 58.312 59.018 -0.127 0.000 1.326 283 C CB 0.189 27.666 27.740 -0.438 0.000 1.833 283 C HN 0.602 nan 8.230 nan 0.000 0.473 284 V N 5.483 125.519 119.914 0.204 0.000 2.334 284 V HA 0.268 4.408 4.120 0.033 0.000 0.267 284 V C 0.040 176.270 176.094 0.225 0.000 1.040 284 V CA 0.190 62.620 62.300 0.216 0.000 0.866 284 V CB 0.979 32.981 31.823 0.299 0.000 1.019 284 V HN 0.854 nan 8.190 nan 0.000 0.468 285 D N 4.894 125.371 120.400 0.128 0.000 2.411 285 D HA 0.420 5.080 4.640 0.033 0.000 0.225 285 D C 0.564 176.938 176.300 0.122 0.000 1.156 285 D CA -0.298 53.790 54.000 0.148 0.000 0.874 285 D CB 1.563 42.446 40.800 0.137 0.000 1.034 285 D HN 0.581 nan 8.370 nan 0.000 0.502 286 A N 3.210 126.127 122.820 0.162 0.000 2.684 286 A HA 0.161 4.501 4.320 0.033 0.000 0.288 286 A C 1.657 179.177 177.584 -0.106 0.000 1.337 286 A CA -0.313 51.727 52.037 0.006 0.000 0.946 286 A CB -0.120 18.809 19.000 -0.117 0.000 1.093 286 A HN 0.520 nan 8.150 nan 0.000 0.543 287 T N -0.137 114.374 114.554 -0.072 0.000 2.788 287 T HA -0.091 4.279 4.350 0.033 0.000 0.268 287 T C 1.239 175.718 174.700 -0.368 0.000 1.044 287 T CA 0.912 62.843 62.100 -0.282 0.000 1.139 287 T CB -0.210 68.457 68.868 -0.335 0.000 0.867 287 T HN 0.609 nan 8.240 nan 0.000 0.454 288 R N 2.352 122.735 120.500 -0.195 0.000 2.489 288 R HA 0.009 4.369 4.340 0.033 0.000 0.287 288 R C -0.330 175.851 176.300 -0.198 0.000 1.053 288 R CA -0.142 55.868 56.100 -0.150 0.000 1.036 288 R CB 0.372 30.636 30.300 -0.059 0.000 0.966 288 R HN 0.176 nan 8.270 nan 0.000 0.432 289 E N 2.993 123.084 120.200 -0.180 0.000 2.415 289 E HA -0.009 4.361 4.350 0.033 0.000 0.260 289 E C -0.023 176.518 176.600 -0.097 0.000 1.016 289 E CA 0.491 56.797 56.400 -0.156 0.000 0.924 289 E CB 1.069 30.701 29.700 -0.114 0.000 0.961 289 E HN 0.716 nan 8.360 nan 0.000 0.459 290 T N -0.116 114.383 114.554 -0.092 0.000 2.742 290 T HA 0.322 4.692 4.350 0.033 0.000 0.282 290 T C 0.672 175.342 174.700 -0.050 0.000 1.025 290 T CA -0.864 61.203 62.100 -0.055 0.000 1.020 290 T CB 0.814 69.659 68.868 -0.037 0.000 1.317 290 T HN 0.101 nan 8.240 nan 0.000 0.538 291 N N 0.198 118.874 118.700 -0.040 0.000 2.398 291 N HA 0.109 4.869 4.740 0.033 0.000 0.188 291 N C 0.075 175.563 175.510 -0.036 0.000 1.122 291 N CA 0.039 53.069 53.050 -0.034 0.000 0.866 291 N CB -0.183 38.286 38.487 -0.031 0.000 0.970 291 N HN 0.325 nan 8.380 nan 0.000 0.462 292 R N 0.673 121.145 120.500 -0.047 0.000 2.490 292 R HA 0.187 4.547 4.340 0.033 0.000 0.280 292 R C 1.393 177.673 176.300 -0.035 0.000 1.077 292 R CA -0.193 55.876 56.100 -0.051 0.000 1.065 292 R CB 0.698 30.962 30.300 -0.060 0.000 1.003 292 R HN 0.116 nan 8.270 nan 0.000 0.470 293 L N 1.148 122.360 121.223 -0.018 0.000 2.354 293 L HA 0.081 4.442 4.340 0.033 0.000 0.212 293 L C 2.198 179.084 176.870 0.027 0.000 1.091 293 L CA 0.966 55.811 54.840 0.009 0.000 0.828 293 L CB -0.285 41.785 42.059 0.020 0.000 0.973 293 L HN 0.830 nan 8.230 nan 0.000 0.461 294 G N 1.526 110.324 108.800 -0.003 0.000 2.442 294 G HA2 -0.280 3.700 3.960 0.033 0.000 0.219 294 G HA3 -0.280 3.700 3.960 0.033 0.000 0.219 294 G C 1.624 176.610 174.900 0.144 0.000 1.141 294 G CA 0.809 45.940 45.100 0.053 0.000 0.763 294 G HN 0.487 nan 8.290 nan 0.000 0.554 295 R N 0.148 120.620 120.500 -0.046 0.000 2.285 295 R HA 0.183 4.543 4.340 0.033 0.000 0.213 295 R C 1.636 178.115 176.300 0.298 0.000 1.068 295 R CA 0.729 56.890 56.100 0.101 0.000 1.004 295 R CB -0.391 29.870 30.300 -0.065 0.000 0.873 295 R HN 0.388 nan 8.270 nan 0.000 0.467 296 L N 1.079 122.425 121.223 0.204 0.000 2.607 296 L HA 0.321 4.681 4.340 0.033 0.000 0.228 296 L C 0.515 177.499 176.870 0.190 0.000 1.123 296 L CA -0.332 54.623 54.840 0.191 0.000 0.890 296 L CB 0.175 42.300 42.059 0.110 0.000 1.103 296 L HN 0.101 nan 8.230 nan 0.000 0.468 297 I N 0.833 121.568 120.570 0.275 0.000 2.496 297 I HA 0.032 4.222 4.170 0.033 0.000 0.285 297 I C 0.318 176.597 176.117 0.270 0.000 1.080 297 I CA -0.096 61.375 61.300 0.284 0.000 1.404 297 I CB 0.461 38.711 38.000 0.417 0.000 1.403 297 I HN 0.176 nan 8.210 nan 0.000 0.539 298 N N 3.641 122.394 118.700 0.089 0.000 2.379 298 N HA 0.160 4.921 4.740 0.033 0.000 0.260 298 N C -0.517 174.805 175.510 -0.312 0.000 1.254 298 N CA -0.410 52.587 53.050 -0.087 0.000 0.958 298 N CB 0.481 38.863 38.487 -0.176 0.000 1.208 298 N HN 0.523 nan 8.380 nan 0.000 0.532 299 H N -1.049 117.532 119.070 -0.814 0.000 2.467 299 H HA 0.490 5.064 4.556 0.030 0.000 0.331 299 H C -0.860 174.222 175.328 -0.410 0.000 1.120 299 H CA -0.132 55.320 56.048 -0.993 0.000 1.270 299 H CB 0.730 29.731 29.762 -1.269 0.000 1.466 299 H HN 0.325 nan 8.280 nan 0.000 0.504 300 S N 2.906 118.043 115.700 -0.938 0.000 2.533 300 S HA 0.219 4.709 4.470 0.033 0.000 0.271 300 S C 0.089 174.271 174.600 -0.697 0.000 1.143 300 S CA -0.911 56.856 58.200 -0.722 0.000 0.891 300 S CB 1.184 64.212 63.200 -0.287 0.000 1.105 300 S HN 0.847 nan 8.310 nan 0.000 0.468 301 K N 1.376 121.509 120.400 -0.444 0.000 2.439 301 K HA 0.103 4.443 4.320 0.033 0.000 0.197 301 K C 0.069 176.617 176.600 -0.086 0.000 1.041 301 K CA 0.711 56.896 56.287 -0.170 0.000 0.970 301 K CB -0.139 32.338 32.500 -0.038 0.000 0.773 301 K HN 0.538 nan 8.250 nan 0.000 0.479 302 C N 1.189 120.433 119.300 -0.093 0.000 2.808 302 C HA 0.338 4.818 4.460 0.033 0.000 0.261 302 C C 1.004 175.963 174.990 -0.051 0.000 1.574 302 C CA -1.413 57.578 59.018 -0.045 0.000 1.611 302 C CB -0.485 27.239 27.740 -0.026 0.000 2.726 302 C HN 0.413 nan 8.230 nan 0.000 0.528 303 G N 1.751 110.518 108.800 -0.056 0.000 2.531 303 G HA2 0.330 4.310 3.960 0.033 0.000 0.253 303 G HA3 0.330 4.310 3.960 0.033 0.000 0.253 303 G C 0.556 175.454 174.900 -0.005 0.000 1.439 303 G CA -0.021 45.056 45.100 -0.038 0.000 1.056 303 G HN 0.527 nan 8.290 nan 0.000 0.555 304 N N -2.586 116.118 118.700 0.007 0.000 2.143 304 N HA 0.182 4.942 4.740 0.033 0.000 0.222 304 N C -0.422 175.082 175.510 -0.010 0.000 1.264 304 N CA -0.317 52.732 53.050 -0.002 0.000 0.897 304 N CB 0.215 38.694 38.487 -0.013 0.000 1.092 304 N HN 0.315 nan 8.380 nan 0.000 0.516 305 C N 0.240 119.554 119.300 0.024 0.000 2.712 305 C HA 0.689 5.169 4.460 0.033 0.000 0.308 305 C C -0.912 174.105 174.990 0.045 0.000 1.201 305 C CA -0.677 58.339 59.018 -0.003 0.000 1.554 305 C CB 1.530 29.257 27.740 -0.021 0.000 2.117 305 C HN 0.419 nan 8.230 nan 0.000 0.480 306 Q N 1.120 120.909 119.800 -0.019 0.000 2.321 306 Q HA 0.528 4.888 4.340 0.033 0.000 0.270 306 Q C -0.708 175.241 176.000 -0.085 0.000 1.032 306 Q CA 0.153 55.956 55.803 -0.001 0.000 0.784 306 Q CB 1.418 30.160 28.738 0.006 0.000 1.264 306 Q HN 0.785 nan 8.270 nan 0.000 0.448 307 T N 4.651 119.150 114.554 -0.091 0.000 2.869 307 T HA 0.522 4.892 4.350 0.033 0.000 0.295 307 T C -0.542 174.079 174.700 -0.131 0.000 0.987 307 T CA -0.552 61.433 62.100 -0.191 0.000 1.109 307 T CB 0.475 69.212 68.868 -0.219 0.000 0.932 307 T HN 0.329 nan 8.240 nan 0.000 0.518 308 K N 2.174 122.477 120.400 -0.161 0.000 2.375 308 K HA 0.415 4.755 4.320 0.033 0.000 0.249 308 K C -1.068 175.437 176.600 -0.158 0.000 0.942 308 K CA -0.984 55.241 56.287 -0.104 0.000 0.806 308 K CB 2.433 34.910 32.500 -0.038 0.000 1.227 308 K HN 0.339 nan 8.250 nan 0.000 0.430 309 L N 3.006 124.147 121.223 -0.137 0.000 2.281 309 L HA 0.276 4.636 4.340 0.033 0.000 0.285 309 L C -0.997 175.850 176.870 -0.037 0.000 1.074 309 L CA 0.021 54.747 54.840 -0.189 0.000 0.817 309 L CB 0.004 41.959 42.059 -0.174 0.000 1.168 309 L HN 0.657 nan 8.230 nan 0.000 0.434 310 H N 3.817 122.811 119.070 -0.127 0.000 2.646 310 H HA 0.326 4.900 4.556 0.031 0.000 0.328 310 H C -0.946 174.368 175.328 -0.024 0.000 0.998 310 H CA -0.542 55.480 56.048 -0.044 0.000 1.225 310 H CB 0.955 30.708 29.762 -0.015 0.000 1.457 310 H HN 0.608 nan 8.280 nan 0.000 0.505 311 D N 5.258 125.460 120.400 -0.330 0.000 2.280 311 D HA 0.162 4.822 4.640 0.033 0.000 0.243 311 D C -0.409 175.767 176.300 -0.207 0.000 1.129 311 D CA -0.338 53.546 54.000 -0.193 0.000 0.848 311 D CB 0.672 41.437 40.800 -0.058 0.000 1.107 311 D HN 0.577 nan 8.370 nan 0.000 0.471 312 I N 3.510 124.072 120.570 -0.013 0.000 2.371 312 I HA 0.101 4.291 4.170 0.033 0.000 0.282 312 I C -0.023 176.117 176.117 0.038 0.000 1.031 312 I CA -0.588 60.719 61.300 0.012 0.000 1.180 312 I CB 0.958 39.001 38.000 0.073 0.000 1.336 312 I HN 0.313 nan 8.210 nan 0.000 0.467 313 D N 5.407 125.819 120.400 0.020 0.000 2.708 313 D HA -0.197 4.463 4.640 0.033 0.000 0.236 313 D C 1.133 177.467 176.300 0.057 0.000 1.146 313 D CA 1.444 55.465 54.000 0.035 0.000 0.662 313 D CB -0.821 40.000 40.800 0.035 0.000 1.059 313 D HN 1.141 nan 8.370 nan 0.000 0.428 314 G N -1.946 106.904 108.800 0.084 0.000 2.159 314 G HA2 -0.300 3.680 3.960 0.033 0.000 0.256 314 G HA3 -0.300 3.680 3.960 0.033 0.000 0.256 314 G C 0.303 175.278 174.900 0.125 0.000 0.977 314 G CA 0.258 45.453 45.100 0.159 0.000 0.652 314 G HN 0.590 nan 8.290 nan 0.000 0.531 315 V N 2.738 122.656 119.914 0.006 0.000 2.370 315 V HA 0.531 4.671 4.120 0.033 0.000 0.283 315 V C -1.647 174.251 176.094 -0.327 0.000 1.023 315 V CA -1.677 60.540 62.300 -0.139 0.000 0.857 315 V CB 1.884 33.664 31.823 -0.073 0.000 0.985 315 V HN 0.201 nan 8.190 nan 0.000 0.443 316 P HA 0.332 nan 4.420 nan 0.000 0.279 316 P C -0.923 176.017 177.300 -0.599 0.000 1.239 316 P CA -0.086 62.576 63.100 -0.730 0.000 0.789 316 P CB 0.788 31.872 31.700 -1.025 0.000 0.933 317 H N 1.872 120.766 119.070 -0.294 0.000 2.637 317 H HA 0.393 4.970 4.556 0.034 0.000 0.363 317 H C -0.245 174.887 175.328 -0.326 0.000 1.131 317 H CA -0.828 55.094 56.048 -0.211 0.000 1.183 317 H CB 1.936 31.675 29.762 -0.039 0.000 1.637 317 H HN 0.289 nan 8.280 nan 0.000 0.531 318 L N 4.734 125.803 121.223 -0.257 0.000 2.264 318 L HA 0.409 4.769 4.340 0.033 0.000 0.289 318 L C 0.343 177.107 176.870 -0.177 0.000 1.044 318 L CA -0.496 54.120 54.840 -0.372 0.000 0.807 318 L CB 0.617 42.310 42.059 -0.610 0.000 1.192 318 L HN 0.414 nan 8.230 nan 0.000 0.425 319 I N 0.694 121.153 120.570 -0.185 0.000 2.740 319 I HA 0.574 4.764 4.170 0.033 0.000 0.303 319 I C -1.240 174.706 176.117 -0.286 0.000 1.044 319 I CA -1.104 60.085 61.300 -0.185 0.000 1.064 319 I CB 2.158 40.118 38.000 -0.068 0.000 1.249 319 I HN 0.245 nan 8.210 nan 0.000 0.433 320 L N 5.882 126.865 121.223 -0.399 0.000 2.296 320 L HA 0.520 4.880 4.340 0.033 0.000 0.286 320 L C -0.332 176.310 176.870 -0.381 0.000 1.023 320 L CA -0.332 54.284 54.840 -0.374 0.000 0.812 320 L CB 1.361 43.196 42.059 -0.374 0.000 1.223 320 L HN 0.436 nan 8.230 nan 0.000 0.421 321 I N 2.601 123.034 120.570 -0.228 0.000 2.441 321 I HA 0.495 4.685 4.170 0.033 0.000 0.295 321 I C 0.468 176.520 176.117 -0.108 0.000 0.994 321 I CA -0.949 60.266 61.300 -0.142 0.000 1.144 321 I CB 1.758 39.721 38.000 -0.061 0.000 1.314 321 I HN 0.624 nan 8.210 nan 0.000 0.445 322 A N 3.968 126.741 122.820 -0.078 0.000 2.492 322 A HA 0.275 4.615 4.320 0.033 0.000 0.254 322 A C 1.107 178.685 177.584 -0.010 0.000 1.091 322 A CA 0.177 52.182 52.037 -0.052 0.000 0.768 322 A CB 0.026 19.026 19.000 -0.000 0.000 1.028 322 A HN 0.863 nan 8.150 nan 0.000 0.498 323 S N 1.981 117.676 115.700 -0.008 0.000 2.558 323 S HA 0.198 4.688 4.470 0.033 0.000 0.217 323 S C 0.635 175.246 174.600 0.017 0.000 0.975 323 S CA 0.269 58.474 58.200 0.009 0.000 0.912 323 S CB -0.234 62.974 63.200 0.013 0.000 0.776 323 S HN 0.972 nan 8.310 nan 0.000 0.526 324 R N -0.753 119.759 120.500 0.020 0.000 2.733 324 R HA 0.486 4.846 4.340 0.033 0.000 0.272 324 R C -2.253 174.073 176.300 0.044 0.000 1.029 324 R CA -1.026 55.091 56.100 0.029 0.000 0.888 324 R CB -0.199 30.114 30.300 0.023 0.000 1.251 324 R HN -0.142 nan 8.270 nan 0.000 0.464 325 D N 1.034 121.465 120.400 0.051 0.000 2.488 325 D HA 0.181 4.841 4.640 0.033 0.000 0.238 325 D C -0.141 176.204 176.300 0.075 0.000 1.138 325 D CA 0.505 54.548 54.000 0.072 0.000 0.873 325 D CB 0.585 41.419 40.800 0.057 0.000 1.183 325 D HN 0.318 nan 8.370 nan 0.000 0.458 326 I N 1.642 122.284 120.570 0.120 0.000 2.362 326 I HA 0.357 4.547 4.170 0.033 0.000 0.289 326 I C 0.462 176.662 176.117 0.137 0.000 0.994 326 I CA -1.017 60.352 61.300 0.115 0.000 1.158 326 I CB 1.590 39.658 38.000 0.113 0.000 1.315 326 I HN 0.279 nan 8.210 nan 0.000 0.451 327 A N 4.976 127.849 122.820 0.088 0.000 2.407 327 A HA 0.633 4.973 4.320 0.033 0.000 0.248 327 A C 0.606 178.244 177.584 0.089 0.000 1.082 327 A CA -0.332 51.749 52.037 0.074 0.000 0.785 327 A CB 0.387 19.414 19.000 0.045 0.000 1.020 327 A HN 0.869 nan 8.150 nan 0.000 0.489 328 A N 1.020 123.883 122.820 0.071 0.000 2.565 328 A HA 0.460 4.800 4.320 0.033 0.000 0.237 328 A C 1.652 179.267 177.584 0.052 0.000 1.053 328 A CA 0.931 53.007 52.037 0.065 0.000 0.755 328 A CB -0.760 18.261 19.000 0.034 0.000 0.980 328 A HN 2.762 nan 8.150 nan 0.000 0.506 329 G N 1.143 109.976 108.800 0.056 0.000 2.217 329 G HA2 -0.244 3.736 3.960 0.033 0.000 0.246 329 G HA3 -0.244 3.736 3.960 0.033 0.000 0.246 329 G C 0.156 175.076 174.900 0.035 0.000 0.990 329 G CA 0.602 45.726 45.100 0.039 0.000 0.627 329 G HN 1.488 nan 8.290 nan 0.000 0.522 330 E N 0.824 121.049 120.200 0.042 0.000 2.283 330 E HA 0.608 4.979 4.350 0.033 0.000 0.271 330 E C 0.047 176.660 176.600 0.022 0.000 1.031 330 E CA -0.639 55.777 56.400 0.027 0.000 0.868 330 E CB 1.143 30.858 29.700 0.025 0.000 1.094 330 E HN 0.328 nan 8.360 nan 0.000 0.401 331 E N 3.127 123.331 120.200 0.006 0.000 2.344 331 E HA 0.083 4.453 4.350 0.033 0.000 0.270 331 E C -0.511 176.084 176.600 -0.008 0.000 1.021 331 E CA -0.414 55.985 56.400 -0.002 0.000 0.887 331 E CB 0.622 30.313 29.700 -0.015 0.000 0.997 331 E HN 0.462 nan 8.360 nan 0.000 0.429 332 L N 5.479 126.698 121.223 -0.008 0.000 2.380 332 L HA 0.291 4.651 4.340 0.033 0.000 0.273 332 L C -0.158 176.731 176.870 0.031 0.000 1.138 332 L CA -0.067 54.765 54.840 -0.013 0.000 0.832 332 L CB 0.245 42.285 42.059 -0.032 0.000 1.124 332 L HN 0.488 nan 8.230 nan 0.000 0.454 333 L N 3.973 125.225 121.223 0.048 0.000 2.472 333 L HA 0.570 4.930 4.340 0.033 0.000 0.260 333 L C -0.845 176.113 176.870 0.145 0.000 0.963 333 L CA -0.549 54.312 54.840 0.034 0.000 0.829 333 L CB 2.133 44.152 42.059 -0.066 0.000 1.348 333 L HN 0.486 nan 8.230 nan 0.000 0.408 334 F N -1.126 118.830 119.950 0.010 0.000 2.664 334 F HA 0.616 5.154 4.527 0.020 0.000 0.317 334 F C -0.831 174.996 175.800 0.045 0.000 1.108 334 F CA -1.071 56.953 58.000 0.040 0.000 0.957 334 F CB 1.228 40.292 39.000 0.106 0.000 1.365 334 F HN 0.300 nan 8.300 nan 0.000 0.475 335 D N 1.341 121.848 120.400 0.179 0.000 2.336 335 D HA 0.121 4.781 4.640 0.033 0.000 0.249 335 D C 0.585 177.093 176.300 0.348 0.000 1.213 335 D CA -0.004 54.058 54.000 0.102 0.000 0.870 335 D CB 0.290 41.173 40.800 0.138 0.000 1.076 335 D HN 0.508 nan 8.370 nan 0.000 0.483 336 Y N 2.783 123.172 120.300 0.148 0.000 2.315 336 Y HA -0.011 4.553 4.550 0.024 0.000 0.288 336 Y C 2.363 178.252 175.900 -0.018 0.000 1.154 336 Y CA 1.152 59.202 58.100 -0.084 0.000 1.229 336 Y CB -0.572 37.775 38.460 -0.189 0.000 0.980 336 Y HN 0.724 nan 8.280 nan 0.000 0.540 337 G N -0.517 108.419 108.800 0.227 0.000 2.176 337 G HA2 -0.274 3.706 3.960 0.033 0.000 0.253 337 G HA3 -0.274 3.706 3.960 0.033 0.000 0.253 337 G C 0.022 174.959 174.900 0.062 0.000 0.979 337 G CA 0.288 45.475 45.100 0.145 0.000 0.641 337 G HN 0.379 nan 8.290 nan 0.000 0.530 338 D N 0.351 120.754 120.400 0.004 0.000 2.365 338 D HA 0.443 5.103 4.640 0.033 0.000 0.237 338 D C 1.457 177.700 176.300 -0.095 0.000 1.190 338 D CA -0.414 53.553 54.000 -0.054 0.000 0.867 338 D CB 0.248 40.992 40.800 -0.093 0.000 1.050 338 D HN 0.422 nan 8.370 nan 0.000 0.491 339 R N 1.571 122.033 120.500 -0.063 0.000 2.397 339 R HA 0.092 4.452 4.340 0.033 0.000 0.241 339 R C 0.698 176.950 176.300 -0.080 0.000 0.914 339 R CA -0.274 55.783 56.100 -0.072 0.000 1.071 339 R CB 0.342 30.621 30.300 -0.034 0.000 1.116 339 R HN 0.390 nan 8.270 nan 0.000 0.524 340 S N 0.664 116.317 115.700 -0.078 0.000 2.562 340 S HA 0.031 4.521 4.470 0.033 0.000 0.281 340 S C 1.096 175.648 174.600 -0.080 0.000 1.333 340 S CA -0.509 57.650 58.200 -0.068 0.000 1.052 340 S CB 1.791 64.955 63.200 -0.060 0.000 0.884 340 S HN 0.033 nan 8.310 nan 0.000 0.506 341 K N 2.840 123.200 120.400 -0.067 0.000 2.063 341 K HA -0.093 4.247 4.320 0.033 0.000 0.208 341 K C 2.159 178.716 176.600 -0.073 0.000 1.048 341 K CA 1.851 58.096 56.287 -0.070 0.000 0.928 341 K CB -1.097 31.370 32.500 -0.054 0.000 0.713 341 K HN 0.821 nan 8.250 nan 0.000 0.442 342 A N -0.239 122.545 122.820 -0.059 0.000 1.933 342 A HA -0.140 4.200 4.320 0.033 0.000 0.218 342 A C 2.273 179.826 177.584 -0.052 0.000 1.175 342 A CA 2.171 54.177 52.037 -0.051 0.000 0.628 342 A CB -0.762 18.216 19.000 -0.036 0.000 0.814 342 A HN 0.371 nan 8.150 nan 0.000 0.444 343 S N -0.192 115.474 115.700 -0.056 0.000 2.357 343 S HA -0.100 4.390 4.470 0.033 0.000 0.221 343 S C 1.911 176.447 174.600 -0.106 0.000 1.031 343 S CA 1.334 59.512 58.200 -0.037 0.000 0.982 343 S CB -0.555 62.590 63.200 -0.093 0.000 0.853 343 S HN 0.760 nan 8.310 nan 0.000 0.458 344 I N 0.272 120.740 120.570 -0.170 0.000 2.546 344 I HA -0.036 4.154 4.170 0.033 0.000 0.255 344 I C 1.895 177.890 176.117 -0.204 0.000 1.163 344 I CA 1.312 62.470 61.300 -0.236 0.000 1.457 344 I CB -0.510 37.359 38.000 -0.219 0.000 1.092 344 I HN 0.172 nan 8.210 nan 0.000 0.434 345 E N 2.046 122.155 120.200 -0.151 0.000 2.085 345 E HA -0.179 4.191 4.350 0.033 0.000 0.194 345 E C 2.359 178.854 176.600 -0.175 0.000 0.994 345 E CA 1.559 57.879 56.400 -0.134 0.000 0.801 345 E CB -0.155 29.485 29.700 -0.100 0.000 0.743 345 E HN 0.717 nan 8.360 nan 0.000 0.453 346 A N 0.640 123.319 122.820 -0.235 0.000 2.030 346 A HA -0.038 4.303 4.320 0.033 0.000 0.215 346 A C 0.726 177.894 177.584 -0.693 0.000 1.164 346 A CA 0.521 52.309 52.037 -0.414 0.000 0.697 346 A CB 0.141 18.878 19.000 -0.439 0.000 0.827 346 A HN 0.199 nan 8.150 nan 0.000 0.457 347 H N -1.033 117.852 119.070 -0.308 0.000 2.380 347 H HA 0.206 4.782 4.556 0.034 0.000 0.231 347 H C -2.311 172.493 175.328 -0.873 0.000 1.415 347 H CA -1.478 54.191 56.048 -0.633 0.000 1.433 347 H CB 0.611 29.862 29.762 -0.852 0.000 1.544 347 H HN 0.267 nan 8.280 nan 0.000 0.503 348 P HA -0.137 nan 4.420 nan 0.000 0.225 348 P C 1.859 179.026 177.300 -0.222 0.000 1.148 348 P CA 0.816 63.757 63.100 -0.265 0.000 0.779 348 P CB -0.176 31.479 31.700 -0.075 0.000 0.780 349 W N -0.480 120.834 121.300 0.023 0.000 2.468 349 W HA -0.038 4.644 4.660 0.037 0.000 0.262 349 W C 1.107 177.614 176.519 -0.020 0.000 1.241 349 W CA 0.099 57.484 57.345 0.067 0.000 1.232 349 W CB -1.763 27.726 29.460 0.048 0.000 1.124 349 W HN -0.075 nan 8.180 nan 0.000 0.597 350 L N 1.409 122.240 121.223 -0.652 0.000 2.265 350 L HA -0.156 4.204 4.340 0.033 0.000 0.215 350 L C 2.519 179.245 176.870 -0.240 0.000 1.117 350 L CA 1.399 55.861 54.840 -0.630 0.000 0.782 350 L CB -0.498 41.070 42.059 -0.818 0.000 0.914 350 L HN -0.069 nan 8.230 nan 0.000 0.441 351 K N -1.259 118.915 120.400 -0.375 0.000 2.365 351 K HA 0.004 4.344 4.320 0.033 0.000 0.199 351 K C 0.270 176.585 176.600 -0.475 0.000 1.045 351 K CA 0.516 56.506 56.287 -0.494 0.000 0.962 351 K CB 0.090 32.160 32.500 -0.717 0.000 0.759 351 K HN 0.413 nan 8.250 nan 0.000 0.469 352 H N 0.000 119.130 119.070 0.100 0.000 2.539 352 H HA 0.000 4.579 4.556 0.039 0.000 0.296 352 H CA 0.000 56.086 56.048 0.063 0.000 1.023 352 H CB 0.000 29.793 29.762 0.052 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496