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 3f9y_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 0.709 116.412 115.700 0.005 0.000 2.587 194 S HA 0.053 4.577 4.470 0.091 0.000 0.260 194 S C 1.146 175.751 174.600 0.008 0.000 1.353 194 S CA -0.010 58.194 58.200 0.006 0.000 0.995 194 S CB 1.183 64.386 63.200 0.006 0.000 0.912 194 S HN 0.774 nan 8.310 nan 0.000 0.568 195 K N 0.873 121.279 120.400 0.009 0.000 2.026 195 K HA -0.129 4.246 4.320 0.091 0.000 0.208 195 K C 2.342 178.949 176.600 0.012 0.000 1.048 195 K CA 1.375 57.669 56.287 0.011 0.000 0.929 195 K CB -0.954 31.553 32.500 0.012 0.000 0.713 195 K HN 0.780 nan 8.250 nan 0.000 0.439 196 A N 1.305 124.131 122.820 0.010 0.000 1.908 196 A HA -0.226 4.148 4.320 0.091 0.000 0.218 196 A C 1.888 179.478 177.584 0.009 0.000 1.181 196 A CA 1.864 53.907 52.037 0.010 0.000 0.627 196 A CB -0.515 18.490 19.000 0.008 0.000 0.818 196 A HN 0.482 nan 8.150 nan 0.000 0.445 197 E N -0.380 119.825 120.200 0.008 0.000 2.031 197 E HA -0.152 4.253 4.350 0.091 0.000 0.193 197 E C 1.938 178.543 176.600 0.008 0.000 0.994 197 E CA 1.300 57.704 56.400 0.007 0.000 0.800 197 E CB -0.299 29.404 29.700 0.005 0.000 0.752 197 E HN 0.603 nan 8.360 nan 0.000 0.447 198 L N 0.842 122.071 121.223 0.009 0.000 2.127 198 L HA -0.245 4.150 4.340 0.091 0.000 0.211 198 L C 2.465 179.344 176.870 0.015 0.000 1.089 198 L CA 1.271 56.117 54.840 0.011 0.000 0.757 198 L CB -0.240 41.826 42.059 0.012 0.000 0.899 198 L HN 0.151 nan 8.230 nan 0.000 0.434 199 Q N -1.505 118.306 119.800 0.018 0.000 2.137 199 Q HA -0.132 4.263 4.340 0.091 0.000 0.198 199 Q C 2.471 178.486 176.000 0.025 0.000 0.960 199 Q CA 1.268 57.086 55.803 0.024 0.000 0.847 199 Q CB -0.000 28.752 28.738 0.023 0.000 0.915 199 Q HN 0.375 nan 8.270 nan 0.000 0.448 200 S N 1.015 116.725 115.700 0.017 0.000 2.353 200 S HA -0.212 4.312 4.470 0.091 0.000 0.222 200 S C 1.688 176.295 174.600 0.012 0.000 1.035 200 S CA 1.485 59.693 58.200 0.014 0.000 1.025 200 S CB -0.045 63.160 63.200 0.009 0.000 0.902 200 S HN 0.329 nan 8.310 nan 0.000 0.440 201 E N 0.210 120.415 120.200 0.008 0.000 2.085 201 E HA -0.208 4.196 4.350 0.091 0.000 0.194 201 E C 2.138 178.738 176.600 0.000 0.000 0.994 201 E CA 1.450 57.851 56.400 0.001 0.000 0.801 201 E CB -0.186 29.514 29.700 -0.001 0.000 0.743 201 E HN 0.538 nan 8.360 nan 0.000 0.453 202 E N 1.377 121.583 120.200 0.011 0.000 2.077 202 E HA -0.203 4.201 4.350 0.091 0.000 0.193 202 E C 2.009 178.623 176.600 0.023 0.000 0.989 202 E CA 1.347 57.756 56.400 0.014 0.000 0.800 202 E CB -0.047 29.670 29.700 0.028 0.000 0.746 202 E HN 0.090 nan 8.360 nan 0.000 0.452 203 R N 0.252 120.785 120.500 0.054 0.000 2.081 203 R HA -0.124 4.271 4.340 0.091 0.000 0.235 203 R C 2.137 178.473 176.300 0.060 0.000 1.131 203 R CA 1.833 58.000 56.100 0.112 0.000 0.960 203 R CB -0.075 30.279 30.300 0.091 0.000 0.856 203 R HN 0.060 nan 8.270 nan 0.000 0.436 204 K N -0.216 120.194 120.400 0.017 0.000 2.097 204 K HA -0.126 4.249 4.320 0.091 0.000 0.206 204 K C 2.290 178.857 176.600 -0.056 0.000 1.049 204 K CA 1.500 57.779 56.287 -0.013 0.000 0.933 204 K CB -0.079 32.413 32.500 -0.014 0.000 0.717 204 K HN 0.175 nan 8.250 nan 0.000 0.442 205 R N 0.417 120.877 120.500 -0.066 0.000 2.081 205 R HA -0.076 4.318 4.340 0.091 0.000 0.235 205 R C 2.180 178.355 176.300 -0.209 0.000 1.131 205 R CA 1.141 57.173 56.100 -0.114 0.000 0.960 205 R CB -0.196 30.050 30.300 -0.088 0.000 0.856 205 R HN 0.131 nan 8.270 nan 0.000 0.436 206 I N 1.271 121.706 120.570 -0.225 0.000 2.252 206 I HA -0.217 4.007 4.170 0.091 0.000 0.245 206 I C 1.544 177.409 176.117 -0.419 0.000 1.102 206 I CA 1.410 62.453 61.300 -0.428 0.000 1.385 206 I CB -1.153 36.542 38.000 -0.507 0.000 1.064 206 I HN 0.103 nan 8.210 nan 0.000 0.414 207 D N 0.782 121.066 120.400 -0.194 0.000 2.104 207 D HA -0.237 4.458 4.640 0.091 0.000 0.194 207 D C 2.111 178.303 176.300 -0.181 0.000 0.994 207 D CA 1.331 55.257 54.000 -0.123 0.000 0.830 207 D CB -0.142 40.645 40.800 -0.022 0.000 0.959 207 D HN 0.277 nan 8.370 nan 0.000 0.452 208 E N 0.310 120.406 120.200 -0.173 0.000 2.150 208 E HA -0.062 4.343 4.350 0.091 0.000 0.193 208 E C 2.166 178.634 176.600 -0.220 0.000 0.985 208 E CA 0.462 56.765 56.400 -0.161 0.000 0.814 208 E CB -0.324 29.303 29.700 -0.122 0.000 0.752 208 E HN 0.256 nan 8.360 nan 0.000 0.466 209 L N -0.168 120.841 121.223 -0.356 0.000 2.017 209 L HA -0.144 4.250 4.340 0.091 0.000 0.208 209 L C 2.414 179.049 176.870 -0.391 0.000 1.073 209 L CA 1.109 55.654 54.840 -0.493 0.000 0.745 209 L CB -0.355 41.083 42.059 -1.036 0.000 0.894 209 L HN 0.194 nan 8.230 nan 0.000 0.432 210 I N -0.398 119.936 120.570 -0.393 0.000 2.142 210 I HA -0.292 3.932 4.170 0.091 0.000 0.240 210 I C 2.417 178.450 176.117 -0.138 0.000 1.078 210 I CA 1.507 62.675 61.300 -0.220 0.000 1.343 210 I CB -0.292 37.517 38.000 -0.318 0.000 1.046 210 I HN 0.260 nan 8.210 nan 0.000 0.405 211 E N 0.429 120.541 120.200 -0.147 0.000 2.150 211 E HA -0.167 4.238 4.350 0.091 0.000 0.193 211 E C 2.257 178.819 176.600 -0.063 0.000 0.985 211 E CA 1.539 57.889 56.400 -0.082 0.000 0.814 211 E CB -0.076 29.580 29.700 -0.073 0.000 0.752 211 E HN 0.541 nan 8.360 nan 0.000 0.466 212 S N -0.427 115.222 115.700 -0.085 0.000 2.428 212 S HA 0.018 4.543 4.470 0.091 0.000 0.230 212 S C 1.835 176.398 174.600 -0.062 0.000 1.014 212 S CA 0.579 58.738 58.200 -0.068 0.000 0.957 212 S CB -0.043 63.112 63.200 -0.075 0.000 0.784 212 S HN 0.372 nan 8.310 nan 0.000 0.499 213 G N 1.064 109.826 108.800 -0.064 0.000 2.153 213 G HA2 -0.328 3.686 3.960 0.091 0.000 0.252 213 G HA3 -0.328 3.686 3.960 0.091 0.000 0.252 213 G C -0.015 174.862 174.900 -0.038 0.000 0.994 213 G CA 0.432 45.492 45.100 -0.067 0.000 0.698 213 G HN 0.720 nan 8.290 nan 0.000 0.521 214 K N 0.944 121.330 120.400 -0.023 0.000 2.416 214 K HA 0.353 4.727 4.320 0.091 0.000 0.283 214 K C 0.434 177.076 176.600 0.069 0.000 1.037 214 K CA 0.351 56.640 56.287 0.003 0.000 0.995 214 K CB 0.145 32.637 32.500 -0.014 0.000 0.938 214 K HN 0.393 nan 8.250 nan 0.000 0.475 215 E N 4.325 124.563 120.200 0.063 0.000 3.568 215 E HA 0.077 4.481 4.350 0.091 0.000 0.213 215 E C -1.008 175.651 176.600 0.099 0.000 1.197 215 E CA -0.248 56.211 56.400 0.098 0.000 1.126 215 E CB 0.896 30.626 29.700 0.050 0.000 1.285 215 E HN 0.567 nan 8.360 nan 0.000 0.418 216 E N -0.159 120.114 120.200 0.121 0.000 2.319 216 E HA 0.387 4.792 4.350 0.091 0.000 0.268 216 E C 0.802 177.488 176.600 0.144 0.000 1.050 216 E CA -0.304 56.152 56.400 0.093 0.000 0.878 216 E CB 1.242 30.973 29.700 0.051 0.000 1.066 216 E HN 0.524 nan 8.360 nan 0.000 0.406 217 G N 1.770 110.627 108.800 0.095 0.000 2.132 217 G HA2 -0.263 3.752 3.960 0.091 0.000 0.228 217 G HA3 -0.263 3.752 3.960 0.091 0.000 0.228 217 G C -0.104 174.930 174.900 0.225 0.000 1.000 217 G CA 0.052 45.214 45.100 0.104 0.000 0.693 217 G HN 0.347 nan 8.290 nan 0.000 0.515 218 M N -0.604 119.089 119.600 0.155 0.000 2.484 218 M HA 0.567 5.101 4.480 0.091 0.000 0.289 218 M C -0.389 175.954 176.300 0.072 0.000 1.206 218 M CA -0.857 54.518 55.300 0.126 0.000 0.892 218 M CB 2.688 35.353 32.600 0.108 0.000 1.712 218 M HN 0.312 nan 8.290 nan 0.000 0.462 219 K N 1.508 121.941 120.400 0.056 0.000 2.477 219 K HA 0.736 5.110 4.320 0.091 0.000 0.255 219 K C -1.483 175.134 176.600 0.029 0.000 0.952 219 K CA -0.834 55.474 56.287 0.035 0.000 0.826 219 K CB 1.958 34.475 32.500 0.030 0.000 1.331 219 K HN 0.631 nan 8.250 nan 0.000 0.437 220 I N 1.738 122.320 120.570 0.020 0.000 2.529 220 I HA 0.162 4.386 4.170 0.091 0.000 0.284 220 I C -0.253 175.872 176.117 0.013 0.000 1.082 220 I CA 0.170 61.480 61.300 0.017 0.000 1.406 220 I CB 0.743 38.750 38.000 0.012 0.000 1.405 220 I HN 0.700 nan 8.210 nan 0.000 0.548 221 D N 4.876 125.283 120.400 0.011 0.000 2.570 221 D HA 0.457 5.151 4.640 0.091 0.000 0.244 221 D C -1.048 175.252 176.300 0.000 0.000 1.178 221 D CA -0.528 53.475 54.000 0.006 0.000 0.881 221 D CB 1.783 42.587 40.800 0.006 0.000 1.453 221 D HN 0.229 nan 8.370 nan 0.000 0.447 222 L N 1.815 123.036 121.223 -0.003 0.000 2.331 222 L HA 0.386 4.780 4.340 0.091 0.000 0.278 222 L C -0.260 176.600 176.870 -0.016 0.000 1.106 222 L CA -0.571 54.263 54.840 -0.009 0.000 0.824 222 L CB 0.690 42.744 42.059 -0.007 0.000 1.142 222 L HN 0.288 nan 8.230 nan 0.000 0.443 223 I N 2.270 122.824 120.570 -0.027 0.000 2.378 223 I HA 0.177 4.401 4.170 0.091 0.000 0.291 223 I C -0.042 176.050 176.117 -0.043 0.000 0.992 223 I CA -0.660 60.618 61.300 -0.036 0.000 1.154 223 I CB 1.527 39.497 38.000 -0.050 0.000 1.315 223 I HN 0.487 nan 8.210 nan 0.000 0.448 224 D N 4.505 124.885 120.400 -0.035 0.000 2.472 224 D HA 0.285 4.979 4.640 0.091 0.000 0.248 224 D C 1.323 177.598 176.300 -0.042 0.000 1.174 224 D CA 1.739 55.720 54.000 -0.031 0.000 0.883 224 D CB 0.603 41.389 40.800 -0.023 0.000 1.149 224 D HN 0.886 nan 8.370 nan 0.000 0.488 225 G N 3.858 112.635 108.800 -0.039 0.000 2.184 225 G HA2 -0.344 3.670 3.960 0.091 0.000 0.264 225 G HA3 -0.344 3.670 3.960 0.091 0.000 0.264 225 G C 0.970 175.811 174.900 -0.098 0.000 0.975 225 G CA 0.732 45.804 45.100 -0.046 0.000 0.642 225 G HN 0.590 nan 8.290 nan 0.000 0.536 226 K N -0.373 119.956 120.400 -0.117 0.000 2.481 226 K HA 0.468 4.842 4.320 0.091 0.000 0.210 226 K C 1.519 178.029 176.600 -0.150 0.000 1.161 226 K CA 0.446 56.615 56.287 -0.196 0.000 1.023 226 K CB 1.417 33.790 32.500 -0.210 0.000 0.971 226 K HN 1.352 nan 8.250 nan 0.000 0.577 227 G N 2.441 111.190 108.800 -0.085 0.000 2.496 227 G HA2 -0.293 3.721 3.960 0.091 0.000 0.243 227 G HA3 -0.293 3.721 3.960 0.091 0.000 0.243 227 G C -0.783 174.096 174.900 -0.035 0.000 1.176 227 G CA -0.521 44.550 45.100 -0.049 0.000 0.940 227 G HN 0.203 nan 8.290 nan 0.000 0.573 228 R N 0.539 121.030 120.500 -0.014 0.000 2.531 228 R HA 0.567 4.961 4.340 0.091 0.000 0.273 228 R C 0.711 177.008 176.300 -0.005 0.000 1.070 228 R CA 0.387 56.487 56.100 -0.000 0.000 1.112 228 R CB 0.984 31.297 30.300 0.022 0.000 1.049 228 R HN 1.179 nan 8.270 nan 0.000 0.508 229 G N -0.153 108.648 108.800 0.002 0.000 2.749 229 G HA2 0.507 4.521 3.960 0.091 0.000 0.300 229 G HA3 0.507 4.521 3.960 0.091 0.000 0.300 229 G C -1.646 173.268 174.900 0.023 0.000 1.352 229 G CA -0.506 44.600 45.100 0.010 0.000 0.789 229 G HN 0.348 nan 8.290 nan 0.000 0.509 230 V N 1.107 121.039 119.914 0.031 0.000 2.531 230 V HA 0.501 4.675 4.120 0.091 0.000 0.301 230 V C -0.604 175.506 176.094 0.028 0.000 1.034 230 V CA -0.710 61.611 62.300 0.034 0.000 0.865 230 V CB 1.522 33.371 31.823 0.044 0.000 0.995 230 V HN 0.540 nan 8.190 nan 0.000 0.424 231 I N 3.359 123.949 120.570 0.033 0.000 2.412 231 I HA 0.575 4.799 4.170 0.091 0.000 0.296 231 I C 0.672 176.831 176.117 0.070 0.000 0.987 231 I CA -0.497 60.827 61.300 0.040 0.000 1.180 231 I CB 1.876 39.895 38.000 0.032 0.000 1.340 231 I HN 0.712 nan 8.210 nan 0.000 0.455 232 A N 3.820 126.697 122.820 0.096 0.000 2.450 232 A HA 0.368 4.742 4.320 0.091 0.000 0.255 232 A C 0.985 178.655 177.584 0.144 0.000 1.096 232 A CA -0.023 52.133 52.037 0.197 0.000 0.778 232 A CB -0.105 19.066 19.000 0.284 0.000 1.031 232 A HN 0.867 nan 8.150 nan 0.000 0.494 233 T N -0.971 113.666 114.554 0.138 0.000 3.069 233 T HA 0.298 4.703 4.350 0.091 0.000 0.252 233 T C 0.261 174.978 174.700 0.029 0.000 1.053 233 T CA 0.216 62.356 62.100 0.067 0.000 0.964 233 T CB -0.600 68.297 68.868 0.047 0.000 1.005 233 T HN 0.856 nan 8.240 nan 0.000 0.532 234 K N 0.120 120.533 120.400 0.021 0.000 2.536 234 K HA 0.477 4.852 4.320 0.091 0.000 0.269 234 K C -1.054 175.494 176.600 -0.087 0.000 0.965 234 K CA -1.056 55.176 56.287 -0.091 0.000 0.860 234 K CB 1.531 33.899 32.500 -0.220 0.000 1.423 234 K HN 0.018 nan 8.250 nan 0.000 0.438 235 Q N 1.079 120.821 119.800 -0.097 0.000 2.361 235 Q HA 0.172 4.566 4.340 0.091 0.000 0.276 235 Q C -1.461 174.425 176.000 -0.191 0.000 1.022 235 Q CA 0.068 55.849 55.803 -0.038 0.000 0.898 235 Q CB 0.385 29.109 28.738 -0.023 0.000 1.246 235 Q HN 0.465 nan 8.270 nan 0.000 0.410 236 F N 0.821 120.778 119.950 0.012 0.000 2.522 236 F HA 0.385 4.986 4.527 0.124 0.000 0.324 236 F C 0.167 175.976 175.800 0.014 0.000 1.077 236 F CA -0.734 57.274 58.000 0.015 0.000 0.944 236 F CB 2.229 41.236 39.000 0.010 0.000 1.175 236 F HN 0.394 nan 8.300 nan 0.000 0.468 237 S N 1.949 117.761 115.700 0.188 0.000 2.578 237 S HA 0.356 4.881 4.470 0.091 0.000 0.283 237 S C -0.165 174.508 174.600 0.120 0.000 1.195 237 S CA -0.836 57.434 58.200 0.117 0.000 1.050 237 S CB 1.181 64.424 63.200 0.072 0.000 1.012 237 S HN 0.471 nan 8.310 nan 0.000 0.511 238 R N 0.931 121.480 120.500 0.082 0.000 2.523 238 R HA 0.063 4.457 4.340 0.091 0.000 0.281 238 R C 1.239 177.578 176.300 0.065 0.000 0.969 238 R CA 1.599 57.738 56.100 0.064 0.000 1.093 238 R CB -0.668 29.660 30.300 0.047 0.000 0.917 238 R HN 1.112 nan 8.270 nan 0.000 0.408 239 G N 3.397 112.232 108.800 0.058 0.000 2.199 239 G HA2 -0.251 3.763 3.960 0.091 0.000 0.254 239 G HA3 -0.251 3.763 3.960 0.091 0.000 0.254 239 G C -0.200 174.752 174.900 0.086 0.000 0.982 239 G CA 0.380 45.516 45.100 0.060 0.000 0.632 239 G HN 0.662 nan 8.290 nan 0.000 0.529 240 D N -0.024 120.449 120.400 0.121 0.000 2.382 240 D HA 0.422 5.116 4.640 0.091 0.000 0.245 240 D C 0.580 176.994 176.300 0.191 0.000 1.120 240 D CA -0.433 53.681 54.000 0.190 0.000 0.890 240 D CB 0.384 41.363 40.800 0.299 0.000 1.201 240 D HN 0.175 nan 8.370 nan 0.000 0.433 241 F N 2.421 122.410 119.950 0.065 0.000 2.608 241 F HA -0.009 4.610 4.527 0.153 0.000 0.380 241 F C 0.796 176.646 175.800 0.084 0.000 1.083 241 F CA 0.123 58.137 58.000 0.024 0.000 1.266 241 F CB 0.513 39.506 39.000 -0.011 0.000 1.076 241 F HN 0.099 nan 8.300 nan 0.000 0.574 242 V N 5.659 125.165 119.914 -0.681 0.000 2.735 242 V HA 0.256 4.430 4.120 0.091 0.000 0.234 242 V C -0.018 175.675 176.094 -0.668 0.000 1.121 242 V CA 0.727 62.685 62.300 -0.570 0.000 1.160 242 V CB 0.652 32.080 31.823 -0.657 0.000 0.908 242 V HN 0.640 nan 8.190 nan 0.000 0.495 243 V N -0.484 118.838 119.914 -0.987 0.000 3.177 243 V HA 0.359 4.533 4.120 0.091 0.000 0.287 243 V C -1.426 174.375 176.094 -0.487 0.000 1.465 243 V CA -0.770 61.178 62.300 -0.587 0.000 1.020 243 V CB 2.173 33.872 31.823 -0.207 0.000 1.152 243 V HN 0.531 nan 8.190 nan 0.000 0.448 244 E N 2.722 122.872 120.200 -0.083 0.000 2.354 244 E HA 0.188 4.592 4.350 0.091 0.000 0.269 244 E C -1.371 175.253 176.600 0.041 0.000 1.036 244 E CA -0.397 56.030 56.400 0.044 0.000 0.876 244 E CB 0.808 30.640 29.700 0.221 0.000 1.009 244 E HN 0.660 nan 8.360 nan 0.000 0.416 245 Y N 5.465 125.725 120.300 -0.068 0.000 2.616 245 Y HA 0.046 4.401 4.550 -0.325 0.000 0.350 245 Y C -0.486 175.440 175.900 0.045 0.000 1.119 245 Y CA -0.130 57.963 58.100 -0.011 0.000 1.467 245 Y CB -0.109 38.310 38.460 -0.069 0.000 1.287 245 Y HN 0.473 nan 8.280 nan 0.000 0.504 246 H N 4.362 123.320 119.070 -0.186 0.000 2.473 246 H HA 0.638 5.238 4.556 0.072 0.000 0.327 246 H C -0.055 175.198 175.328 -0.126 0.000 1.105 246 H CA 0.475 56.475 56.048 -0.080 0.000 1.280 246 H CB 1.389 31.119 29.762 -0.054 0.000 1.450 246 H HN 0.893 nan 8.280 nan 0.000 0.492 247 G N 3.432 112.063 108.800 -0.282 0.000 2.364 247 G HA2 -0.017 3.997 3.960 0.091 0.000 0.286 247 G HA3 -0.017 3.997 3.960 0.091 0.000 0.286 247 G C -1.451 173.356 174.900 -0.155 0.000 1.241 247 G CA -0.719 44.312 45.100 -0.116 0.000 0.887 247 G HN 0.491 nan 8.290 nan 0.000 0.484 248 D N 0.913 121.289 120.400 -0.040 0.000 2.325 248 D HA 0.409 5.103 4.640 0.091 0.000 0.251 248 D C -0.031 176.260 176.300 -0.014 0.000 1.196 248 D CA -0.069 53.914 54.000 -0.027 0.000 0.866 248 D CB 1.660 42.474 40.800 0.023 0.000 1.101 248 D HN 0.318 nan 8.370 nan 0.000 0.476 249 L N 5.267 126.460 121.223 -0.050 0.000 2.315 249 L HA 0.351 4.746 4.340 0.091 0.000 0.283 249 L C -0.352 176.524 176.870 0.010 0.000 1.089 249 L CA 0.002 54.828 54.840 -0.024 0.000 0.833 249 L CB -0.136 41.853 42.059 -0.116 0.000 1.170 249 L HN 0.331 nan 8.230 nan 0.000 0.442 250 I N 0.999 121.606 120.570 0.060 0.000 2.969 250 I HA 0.610 4.834 4.170 0.091 0.000 0.307 250 I C -0.704 175.498 176.117 0.142 0.000 1.149 250 I CA -0.902 60.445 61.300 0.078 0.000 1.008 250 I CB 2.125 40.150 38.000 0.042 0.000 1.232 250 I HN 0.503 nan 8.210 nan 0.000 0.435 251 E N 2.416 122.690 120.200 0.123 0.000 2.345 251 E HA 0.247 4.651 4.350 0.091 0.000 0.259 251 E C 0.711 177.297 176.600 -0.023 0.000 1.117 251 E CA -0.492 55.930 56.400 0.035 0.000 0.913 251 E CB 2.452 32.155 29.700 0.004 0.000 1.057 251 E HN 0.705 nan 8.360 nan 0.000 0.432 252 I N 1.167 121.683 120.570 -0.089 0.000 2.264 252 I HA -0.288 3.936 4.170 0.091 0.000 0.248 252 I C 1.697 177.844 176.117 0.050 0.000 1.111 252 I CA 1.495 62.812 61.300 0.029 0.000 1.382 252 I CB 0.045 38.037 38.000 -0.013 0.000 1.060 252 I HN 0.538 nan 8.210 nan 0.000 0.418 253 T N 0.162 114.715 114.554 -0.002 0.000 2.746 253 T HA -0.218 4.187 4.350 0.091 0.000 0.267 253 T C 1.597 176.307 174.700 0.016 0.000 1.039 253 T CA 1.719 63.821 62.100 0.004 0.000 1.142 253 T CB -0.377 68.483 68.868 -0.013 0.000 0.866 253 T HN 0.457 nan 8.240 nan 0.000 0.444 254 D N 1.232 121.640 120.400 0.014 0.000 2.117 254 D HA -0.029 4.665 4.640 0.091 0.000 0.197 254 D C 2.317 178.626 176.300 0.015 0.000 0.987 254 D CA 1.300 55.306 54.000 0.009 0.000 0.829 254 D CB -0.382 40.426 40.800 0.014 0.000 0.961 254 D HN 0.341 nan 8.370 nan 0.000 0.460 255 A N 0.787 123.633 122.820 0.043 0.000 1.908 255 A HA -0.199 4.175 4.320 0.091 0.000 0.218 255 A C 2.202 179.863 177.584 0.127 0.000 1.181 255 A CA 1.683 53.760 52.037 0.067 0.000 0.627 255 A CB -0.467 18.561 19.000 0.047 0.000 0.818 255 A HN 0.234 nan 8.150 nan 0.000 0.445 256 K N -0.280 120.204 120.400 0.140 0.000 2.097 256 K HA -0.115 4.260 4.320 0.091 0.000 0.205 256 K C 2.066 178.685 176.600 0.032 0.000 1.050 256 K CA 1.464 57.814 56.287 0.104 0.000 0.938 256 K CB -0.147 32.392 32.500 0.066 0.000 0.718 256 K HN 0.446 nan 8.250 nan 0.000 0.442 257 K N 0.614 121.015 120.400 0.001 0.000 2.026 257 K HA -0.125 4.249 4.320 0.091 0.000 0.208 257 K C 2.191 178.726 176.600 -0.108 0.000 1.048 257 K CA 1.289 57.551 56.287 -0.041 0.000 0.929 257 K CB -0.081 32.396 32.500 -0.038 0.000 0.713 257 K HN 0.097 nan 8.250 nan 0.000 0.439 258 R N 1.076 121.484 120.500 -0.153 0.000 2.081 258 R HA -0.135 4.259 4.340 0.091 0.000 0.235 258 R C 2.218 178.216 176.300 -0.504 0.000 1.131 258 R CA 1.391 57.248 56.100 -0.404 0.000 0.960 258 R CB -0.205 29.876 30.300 -0.365 0.000 0.856 258 R HN 0.332 nan 8.270 nan 0.000 0.436 259 E N 0.549 120.680 120.200 -0.115 0.000 2.085 259 E HA -0.215 4.190 4.350 0.091 0.000 0.194 259 E C 2.054 178.673 176.600 0.033 0.000 0.994 259 E CA 1.264 57.709 56.400 0.075 0.000 0.801 259 E CB -0.135 29.658 29.700 0.155 0.000 0.743 259 E HN 0.373 nan 8.360 nan 0.000 0.453 260 A N 1.014 123.823 122.820 -0.017 0.000 1.933 260 A HA -0.165 4.210 4.320 0.091 0.000 0.218 260 A C 2.161 179.736 177.584 -0.015 0.000 1.175 260 A CA 1.093 53.127 52.037 -0.005 0.000 0.628 260 A CB -0.499 18.492 19.000 -0.015 0.000 0.814 260 A HN 0.134 nan 8.150 nan 0.000 0.444 261 L N -2.210 118.958 121.223 -0.092 0.000 2.095 261 L HA -0.122 4.272 4.340 0.091 0.000 0.204 261 L C 2.499 179.384 176.870 0.024 0.000 1.080 261 L CA 0.944 55.734 54.840 -0.083 0.000 0.759 261 L CB -0.625 41.325 42.059 -0.182 0.000 0.914 261 L HN 0.391 nan 8.230 nan 0.000 0.439 262 Y N 0.319 120.654 120.300 0.059 0.000 2.224 262 Y HA -0.141 4.464 4.550 0.092 0.000 0.289 262 Y C 2.663 178.602 175.900 0.066 0.000 1.146 262 Y CA 0.457 58.598 58.100 0.069 0.000 1.182 262 Y CB -1.152 37.360 38.460 0.088 0.000 0.983 262 Y HN 0.111 nan 8.280 nan 0.000 0.524 263 A N -0.058 122.886 122.820 0.207 0.000 2.076 263 A HA -0.243 4.131 4.320 0.091 0.000 0.220 263 A C 2.035 179.681 177.584 0.104 0.000 1.160 263 A CA 1.526 53.645 52.037 0.137 0.000 0.653 263 A CB -0.669 18.390 19.000 0.098 0.000 0.801 263 A HN 0.575 nan 8.150 nan 0.000 0.455 264 Q N -1.007 118.852 119.800 0.098 0.000 2.436 264 Q HA -0.058 4.336 4.340 0.091 0.000 0.209 264 Q C -0.295 175.753 176.000 0.079 0.000 0.965 264 Q CA 0.702 56.549 55.803 0.073 0.000 0.910 264 Q CB 0.108 28.881 28.738 0.058 0.000 0.980 264 Q HN 0.564 nan 8.270 nan 0.000 0.491 265 D N -0.349 120.114 120.400 0.104 0.000 2.454 265 D HA 0.159 4.853 4.640 0.091 0.000 0.247 265 D C -2.141 174.215 176.300 0.093 0.000 1.129 265 D CA -2.373 51.683 54.000 0.093 0.000 0.877 265 D CB 1.485 42.346 40.800 0.102 0.000 1.082 265 D HN -0.202 nan 8.370 nan 0.000 0.537 266 P HA -0.064 nan 4.420 nan 0.000 0.228 266 P C 0.945 178.292 177.300 0.079 0.000 1.151 266 P CA 0.633 63.779 63.100 0.077 0.000 0.770 266 P CB 0.174 31.910 31.700 0.060 0.000 0.786 267 S N -3.128 112.615 115.700 0.072 0.000 2.593 267 S HA 0.042 4.566 4.470 0.091 0.000 0.217 267 S C 1.520 176.164 174.600 0.074 0.000 0.966 267 S CA 0.459 58.700 58.200 0.068 0.000 0.914 267 S CB -1.220 62.013 63.200 0.055 0.000 0.776 267 S HN 0.011 nan 8.310 nan 0.000 0.523 268 T N 1.691 116.293 114.554 0.080 0.000 2.896 268 T HA 0.416 4.821 4.350 0.091 0.000 0.263 268 T C 1.058 175.823 174.700 0.109 0.000 1.050 268 T CA 1.058 63.198 62.100 0.066 0.000 1.140 268 T CB -0.820 68.074 68.868 0.044 0.000 0.877 268 T HN 1.068 nan 8.240 nan 0.000 0.457 269 G N -0.276 108.584 108.800 0.101 0.000 2.730 269 G HA2 -0.156 3.858 3.960 0.091 0.000 0.686 269 G HA3 -0.156 3.858 3.960 0.091 0.000 0.686 269 G C -0.497 174.380 174.900 -0.038 0.000 1.343 269 G CA -0.724 44.415 45.100 0.065 0.000 0.826 269 G HN 0.488 nan 8.290 nan 0.000 0.582 270 C N 1.157 120.253 119.300 -0.341 0.000 2.294 270 C HA 0.640 5.154 4.460 0.091 0.000 0.319 270 C C 0.208 174.884 174.990 -0.523 0.000 1.164 270 C CA -0.446 58.410 59.018 -0.269 0.000 1.497 270 C CB -0.686 26.948 27.740 -0.178 0.000 2.061 270 C HN 0.616 nan 8.230 nan 0.000 0.438 271 Y N 0.705 120.996 120.300 -0.016 0.000 2.707 271 Y HA 0.373 4.964 4.550 0.068 0.000 0.249 271 Y C 0.705 176.686 175.900 0.136 0.000 1.166 271 Y CA -0.320 57.813 58.100 0.055 0.000 1.184 271 Y CB -0.030 38.444 38.460 0.024 0.000 1.240 271 Y HN 0.516 nan 8.280 nan 0.000 0.547 272 M N 0.639 120.340 119.600 0.169 0.000 2.209 272 M HA 0.265 4.800 4.480 0.091 0.000 0.355 272 M C -1.476 174.858 176.300 0.057 0.000 1.171 272 M CA -0.545 54.826 55.300 0.118 0.000 1.069 272 M CB 1.127 33.775 32.600 0.080 0.000 1.622 272 M HN 0.038 nan 8.290 nan 0.000 0.459 273 Y N 3.752 123.993 120.300 -0.098 0.000 2.447 273 Y HA 0.421 4.938 4.550 -0.055 0.000 0.325 273 Y C -1.444 174.468 175.900 0.020 0.000 0.976 273 Y CA -1.513 56.522 58.100 -0.109 0.000 1.280 273 Y CB 0.446 38.646 38.460 -0.434 0.000 1.104 273 Y HN 0.478 nan 8.280 nan 0.000 0.486 274 Y N 6.139 126.706 120.300 0.445 0.000 2.301 274 Y HA 0.490 5.095 4.550 0.093 0.000 0.325 274 Y C -0.191 175.955 175.900 0.409 0.000 1.203 274 Y CA -0.156 58.129 58.100 0.308 0.000 1.255 274 Y CB 0.843 39.394 38.460 0.152 0.000 1.232 274 Y HN 0.467 nan 8.280 nan 0.000 0.501 275 F N -1.716 118.391 119.950 0.261 0.000 2.741 275 F HA 0.518 5.118 4.527 0.121 0.000 0.311 275 F C -1.721 174.193 175.800 0.189 0.000 1.149 275 F CA -1.503 56.599 58.000 0.170 0.000 0.930 275 F CB 1.245 40.272 39.000 0.046 0.000 1.312 275 F HN 0.308 nan 8.300 nan 0.000 0.450 276 Q N 1.435 121.414 119.800 0.298 0.000 2.235 276 Q HA 0.395 4.790 4.340 0.091 0.000 0.250 276 Q C -1.990 174.277 176.000 0.445 0.000 0.909 276 Q CA -0.842 55.085 55.803 0.207 0.000 0.910 276 Q CB 2.410 31.242 28.738 0.156 0.000 1.223 276 Q HN 0.699 nan 8.270 nan 0.000 0.432 277 Y N 3.764 124.208 120.300 0.240 0.000 2.332 277 Y HA 0.267 4.876 4.550 0.097 0.000 0.325 277 Y C -0.162 175.867 175.900 0.215 0.000 1.054 277 Y CA -0.502 57.780 58.100 0.303 0.000 1.119 277 Y CB 0.211 38.915 38.460 0.407 0.000 1.168 277 Y HN 0.849 nan 8.280 nan 0.000 0.439 278 L N 2.273 123.366 121.223 -0.218 0.000 6.079 278 L HA -0.449 3.946 4.340 0.091 0.000 0.053 278 L C 0.853 177.678 176.870 -0.075 0.000 2.483 278 L CA 1.503 56.208 54.840 -0.226 0.000 1.581 278 L CB -1.675 40.148 42.059 -0.392 0.000 2.843 278 L HN 0.622 nan 8.230 nan 0.000 1.020 279 S N 0.558 116.217 115.700 -0.068 0.000 2.582 279 S HA 0.240 4.764 4.470 0.091 0.000 0.234 279 S C 0.085 174.647 174.600 -0.065 0.000 0.961 279 S CA -0.086 58.084 58.200 -0.049 0.000 0.953 279 S CB 0.055 63.227 63.200 -0.046 0.000 0.800 279 S HN 0.181 nan 8.310 nan 0.000 0.471 280 K N 1.152 121.508 120.400 -0.074 0.000 2.350 280 K HA 0.502 4.876 4.320 0.091 0.000 0.241 280 K C -0.785 175.625 176.600 -0.317 0.000 0.994 280 K CA -0.480 55.668 56.287 -0.232 0.000 0.839 280 K CB 1.787 34.071 32.500 -0.359 0.000 1.244 280 K HN -0.090 nan 8.250 nan 0.000 0.443 281 T N 1.661 115.932 114.554 -0.472 0.000 2.779 281 T HA 0.502 4.907 4.350 0.091 0.000 0.280 281 T C -0.915 173.353 174.700 -0.720 0.000 0.987 281 T CA -0.434 61.415 62.100 -0.418 0.000 0.966 281 T CB 0.231 68.994 68.868 -0.175 0.000 0.933 281 T HN 0.266 nan 8.240 nan 0.000 0.442 282 Y N 0.340 120.324 120.300 -0.528 0.000 2.675 282 Y HA 0.738 5.340 4.550 0.087 0.000 0.328 282 Y C 0.317 175.901 175.900 -0.527 0.000 1.092 282 Y CA -1.135 56.611 58.100 -0.591 0.000 1.190 282 Y CB 1.370 39.334 38.460 -0.827 0.000 1.350 282 Y HN 0.688 nan 8.280 nan 0.000 0.525 283 C N 0.796 120.030 119.300 -0.110 0.000 2.782 283 C HA 0.754 5.268 4.460 0.091 0.000 0.328 283 C C -1.347 173.716 174.990 0.122 0.000 1.145 283 C CA -0.621 58.332 59.018 -0.108 0.000 1.358 283 C CB 0.347 27.805 27.740 -0.469 0.000 1.841 283 C HN 0.560 nan 8.230 nan 0.000 0.477 284 V N 5.180 125.236 119.914 0.237 0.000 2.348 284 V HA 0.301 4.476 4.120 0.091 0.000 0.270 284 V C -0.080 176.157 176.094 0.237 0.000 1.037 284 V CA 0.122 62.559 62.300 0.229 0.000 0.872 284 V CB 1.203 33.204 31.823 0.298 0.000 1.002 284 V HN 0.860 nan 8.190 nan 0.000 0.464 285 D N 4.888 125.379 120.400 0.151 0.000 2.396 285 D HA 0.445 5.139 4.640 0.091 0.000 0.225 285 D C 0.491 176.880 176.300 0.147 0.000 1.121 285 D CA -0.387 53.714 54.000 0.168 0.000 0.853 285 D CB 1.647 42.540 40.800 0.155 0.000 1.043 285 D HN 0.583 nan 8.370 nan 0.000 0.500 286 A N 3.279 126.215 122.820 0.193 0.000 2.684 286 A HA 0.178 4.552 4.320 0.091 0.000 0.288 286 A C 1.599 179.112 177.584 -0.118 0.000 1.337 286 A CA -0.323 51.728 52.037 0.024 0.000 0.946 286 A CB -0.166 18.780 19.000 -0.090 0.000 1.093 286 A HN 0.548 nan 8.150 nan 0.000 0.543 287 T N -0.149 114.360 114.554 -0.076 0.000 2.788 287 T HA -0.082 4.322 4.350 0.091 0.000 0.268 287 T C 1.249 175.733 174.700 -0.361 0.000 1.044 287 T CA 0.827 62.759 62.100 -0.280 0.000 1.139 287 T CB -0.212 68.415 68.868 -0.402 0.000 0.867 287 T HN 0.613 nan 8.240 nan 0.000 0.454 288 R N 2.301 122.687 120.500 -0.190 0.000 2.570 288 R HA -0.009 4.386 4.340 0.091 0.000 0.277 288 R C -0.368 175.809 176.300 -0.204 0.000 1.039 288 R CA 0.097 56.108 56.100 -0.147 0.000 1.065 288 R CB 0.348 30.614 30.300 -0.056 0.000 0.964 288 R HN 0.167 nan 8.270 nan 0.000 0.428 289 E N 3.275 123.370 120.200 -0.174 0.000 2.129 289 E HA 0.051 4.455 4.350 0.091 0.000 0.283 289 E C -0.116 176.420 176.600 -0.108 0.000 1.080 289 E CA 0.152 56.451 56.400 -0.168 0.000 0.867 289 E CB 1.339 30.963 29.700 -0.126 0.000 1.056 289 E HN 0.694 nan 8.360 nan 0.000 0.404 290 T N -0.173 114.315 114.554 -0.110 0.000 2.807 290 T HA 0.324 4.729 4.350 0.091 0.000 0.277 290 T C 0.785 175.443 174.700 -0.070 0.000 1.006 290 T CA -0.811 61.245 62.100 -0.073 0.000 1.006 290 T CB 0.878 69.711 68.868 -0.058 0.000 1.274 290 T HN 0.121 nan 8.240 nan 0.000 0.569 291 N N 0.364 119.027 118.700 -0.062 0.000 2.383 291 N HA 0.087 4.881 4.740 0.091 0.000 0.192 291 N C -0.031 175.441 175.510 -0.063 0.000 1.141 291 N CA -0.003 53.013 53.050 -0.056 0.000 0.851 291 N CB -0.055 38.403 38.487 -0.048 0.000 0.976 291 N HN 0.307 nan 8.380 nan 0.000 0.465 292 R N 0.687 121.139 120.500 -0.081 0.000 2.490 292 R HA 0.181 4.576 4.340 0.091 0.000 0.280 292 R C 1.434 177.694 176.300 -0.067 0.000 1.077 292 R CA -0.199 55.848 56.100 -0.089 0.000 1.065 292 R CB 0.787 31.024 30.300 -0.105 0.000 1.003 292 R HN 0.116 nan 8.270 nan 0.000 0.470 293 L N 1.115 122.310 121.223 -0.047 0.000 2.408 293 L HA 0.106 4.500 4.340 0.091 0.000 0.215 293 L C 2.200 179.067 176.870 -0.006 0.000 1.081 293 L CA 0.867 55.697 54.840 -0.017 0.000 0.840 293 L CB -0.229 41.831 42.059 0.001 0.000 1.002 293 L HN 0.831 nan 8.230 nan 0.000 0.468 294 G N 1.556 110.331 108.800 -0.042 0.000 2.442 294 G HA2 -0.285 3.730 3.960 0.091 0.000 0.219 294 G HA3 -0.285 3.730 3.960 0.091 0.000 0.219 294 G C 1.616 176.535 174.900 0.033 0.000 1.141 294 G CA 0.867 45.963 45.100 -0.007 0.000 0.763 294 G HN 0.485 nan 8.290 nan 0.000 0.554 295 R N 0.167 120.559 120.500 -0.180 0.000 2.293 295 R HA 0.143 4.537 4.340 0.091 0.000 0.219 295 R C 1.679 178.132 176.300 0.255 0.000 1.091 295 R CA 0.890 56.976 56.100 -0.024 0.000 1.004 295 R CB -0.423 29.788 30.300 -0.148 0.000 0.865 295 R HN 0.403 nan 8.270 nan 0.000 0.469 296 L N 0.958 122.285 121.223 0.174 0.000 2.640 296 L HA 0.319 4.714 4.340 0.091 0.000 0.230 296 L C 0.552 177.530 176.870 0.180 0.000 1.123 296 L CA -0.377 54.570 54.840 0.178 0.000 0.900 296 L CB 0.184 42.301 42.059 0.097 0.000 1.146 296 L HN 0.082 nan 8.230 nan 0.000 0.484 297 I N 1.061 121.787 120.570 0.261 0.000 2.533 297 I HA 0.001 4.226 4.170 0.091 0.000 0.284 297 I C 0.408 176.673 176.117 0.247 0.000 1.109 297 I CA -0.008 61.456 61.300 0.275 0.000 1.412 297 I CB 0.357 38.608 38.000 0.417 0.000 1.396 297 I HN 0.202 nan 8.210 nan 0.000 0.543 298 N N 3.893 122.629 118.700 0.060 0.000 2.364 298 N HA 0.137 4.931 4.740 0.091 0.000 0.264 298 N C -0.497 174.785 175.510 -0.380 0.000 1.263 298 N CA -0.371 52.602 53.050 -0.129 0.000 0.959 298 N CB 0.413 38.780 38.487 -0.200 0.000 1.204 298 N HN 0.531 nan 8.380 nan 0.000 0.550 299 H N -1.115 117.441 119.070 -0.857 0.000 2.458 299 H HA 0.489 5.093 4.556 0.081 0.000 0.330 299 H C -0.998 174.076 175.328 -0.424 0.000 1.111 299 H CA -0.214 55.221 56.048 -1.023 0.000 1.245 299 H CB 0.765 29.737 29.762 -1.315 0.000 1.456 299 H HN 0.307 nan 8.280 nan 0.000 0.488 300 S N 3.251 118.331 115.700 -1.033 0.000 2.543 300 S HA 0.203 4.727 4.470 0.091 0.000 0.271 300 S C 0.284 174.459 174.600 -0.708 0.000 1.148 300 S CA -0.888 56.846 58.200 -0.777 0.000 0.914 300 S CB 1.194 64.207 63.200 -0.313 0.000 1.096 300 S HN 0.863 nan 8.310 nan 0.000 0.471 301 K N 1.480 121.607 120.400 -0.456 0.000 2.283 301 K HA 0.051 4.426 4.320 0.091 0.000 0.202 301 K C 0.082 176.635 176.600 -0.079 0.000 1.048 301 K CA 0.955 57.150 56.287 -0.153 0.000 0.948 301 K CB -0.095 32.395 32.500 -0.017 0.000 0.742 301 K HN 0.564 nan 8.250 nan 0.000 0.458 302 C N 1.156 120.403 119.300 -0.088 0.000 2.987 302 C HA 0.353 4.867 4.460 0.091 0.000 0.262 302 C C 0.911 175.871 174.990 -0.049 0.000 1.531 302 C CA -1.414 57.580 59.018 -0.041 0.000 1.571 302 C CB -0.353 27.376 27.740 -0.018 0.000 2.381 302 C HN 0.409 nan 8.230 nan 0.000 0.519 303 G N 1.715 110.483 108.800 -0.054 0.000 2.531 303 G HA2 0.335 4.350 3.960 0.091 0.000 0.253 303 G HA3 0.335 4.350 3.960 0.091 0.000 0.253 303 G C 0.571 175.473 174.900 0.003 0.000 1.439 303 G CA -0.017 45.061 45.100 -0.036 0.000 1.056 303 G HN 0.540 nan 8.290 nan 0.000 0.555 304 N N -2.680 116.031 118.700 0.019 0.000 2.118 304 N HA 0.170 4.964 4.740 0.091 0.000 0.226 304 N C -0.388 175.123 175.510 0.003 0.000 1.305 304 N CA -0.294 52.762 53.050 0.010 0.000 0.890 304 N CB 0.207 38.692 38.487 -0.002 0.000 1.118 304 N HN 0.320 nan 8.380 nan 0.000 0.511 305 C N 0.361 119.686 119.300 0.041 0.000 2.707 305 C HA 0.694 5.208 4.460 0.091 0.000 0.313 305 C C -0.806 174.219 174.990 0.058 0.000 1.209 305 C CA -0.632 58.392 59.018 0.010 0.000 1.635 305 C CB 1.493 29.234 27.740 0.002 0.000 2.206 305 C HN 0.420 nan 8.230 nan 0.000 0.485 306 Q N 1.108 120.901 119.800 -0.011 0.000 2.321 306 Q HA 0.503 4.897 4.340 0.091 0.000 0.270 306 Q C -0.690 175.263 176.000 -0.078 0.000 1.032 306 Q CA 0.144 55.951 55.803 0.006 0.000 0.784 306 Q CB 1.375 30.122 28.738 0.014 0.000 1.264 306 Q HN 0.781 nan 8.270 nan 0.000 0.448 307 T N 4.225 118.728 114.554 -0.084 0.000 2.832 307 T HA 0.502 4.906 4.350 0.091 0.000 0.296 307 T C -0.452 174.176 174.700 -0.120 0.000 0.968 307 T CA -0.351 61.642 62.100 -0.179 0.000 1.107 307 T CB 0.310 69.048 68.868 -0.216 0.000 0.916 307 T HN 0.618 nan 8.240 nan 0.000 0.517 308 K N 2.598 122.911 120.400 -0.145 0.000 2.435 308 K HA 0.592 4.966 4.320 0.091 0.000 0.251 308 K C -1.198 175.329 176.600 -0.120 0.000 0.954 308 K CA -1.020 55.218 56.287 -0.081 0.000 0.820 308 K CB 1.463 33.954 32.500 -0.015 0.000 1.292 308 K HN 0.372 nan 8.250 nan 0.000 0.436 309 L N 2.885 124.061 121.223 -0.078 0.000 2.349 309 L HA 0.273 4.667 4.340 0.091 0.000 0.275 309 L C -0.840 176.055 176.870 0.042 0.000 1.115 309 L CA -0.469 54.319 54.840 -0.087 0.000 0.820 309 L CB 0.642 42.696 42.059 -0.009 0.000 1.135 309 L HN 0.822 nan 8.230 nan 0.000 0.445 310 H N 2.393 121.425 119.070 -0.063 0.000 2.924 310 H HA 0.264 4.874 4.556 0.090 0.000 0.333 310 H C -1.130 174.203 175.328 0.009 0.000 0.979 310 H CA -0.892 55.154 56.048 -0.003 0.000 1.326 310 H CB 0.965 30.735 29.762 0.012 0.000 1.600 310 H HN 0.579 nan 8.280 nan 0.000 0.520 311 D N 5.074 125.320 120.400 -0.256 0.000 2.181 311 D HA 0.260 4.954 4.640 0.091 0.000 0.248 311 D C -0.276 175.956 176.300 -0.113 0.000 1.020 311 D CA -0.567 53.357 54.000 -0.125 0.000 0.891 311 D CB 1.779 42.515 40.800 -0.106 0.000 1.187 311 D HN 0.472 nan 8.370 nan 0.000 0.443 312 I N 1.035 121.639 120.570 0.057 0.000 2.410 312 I HA 0.121 4.345 4.170 0.091 0.000 0.286 312 I C -0.212 175.933 176.117 0.047 0.000 1.009 312 I CA -0.648 60.681 61.300 0.048 0.000 1.111 312 I CB 1.121 39.166 38.000 0.075 0.000 1.262 312 I HN 0.332 nan 8.210 nan 0.000 0.443 313 D N 5.240 125.656 120.400 0.026 0.000 2.837 313 D HA -0.190 4.504 4.640 0.091 0.000 0.230 313 D C 1.111 177.435 176.300 0.041 0.000 1.152 313 D CA 1.533 55.551 54.000 0.031 0.000 0.736 313 D CB -0.639 40.179 40.800 0.031 0.000 1.084 313 D HN 1.181 nan 8.370 nan 0.000 0.429 314 G N -1.681 107.153 108.800 0.058 0.000 2.159 314 G HA2 -0.316 3.699 3.960 0.091 0.000 0.256 314 G HA3 -0.316 3.699 3.960 0.091 0.000 0.256 314 G C 0.321 175.250 174.900 0.048 0.000 0.977 314 G CA 0.300 45.469 45.100 0.115 0.000 0.652 314 G HN 0.562 nan 8.290 nan 0.000 0.531 315 V N 2.864 122.744 119.914 -0.055 0.000 2.350 315 V HA 0.501 4.675 4.120 0.091 0.000 0.276 315 V C -1.564 174.312 176.094 -0.363 0.000 1.028 315 V CA -1.640 60.535 62.300 -0.208 0.000 0.860 315 V CB 1.738 33.486 31.823 -0.125 0.000 0.990 315 V HN 0.206 nan 8.190 nan 0.000 0.453 316 P HA 0.305 nan 4.420 nan 0.000 0.279 316 P C -0.852 176.115 177.300 -0.555 0.000 1.239 316 P CA -0.055 62.633 63.100 -0.687 0.000 0.789 316 P CB 0.745 31.917 31.700 -0.880 0.000 0.933 317 H N 1.807 120.712 119.070 -0.275 0.000 2.572 317 H HA 0.399 5.001 4.556 0.078 0.000 0.359 317 H C -0.216 174.923 175.328 -0.314 0.000 1.134 317 H CA -0.832 55.087 56.048 -0.216 0.000 1.187 317 H CB 1.909 31.637 29.762 -0.057 0.000 1.597 317 H HN 0.289 nan 8.280 nan 0.000 0.524 318 L N 4.666 125.724 121.223 -0.274 0.000 2.264 318 L HA 0.412 4.806 4.340 0.091 0.000 0.289 318 L C 0.288 177.057 176.870 -0.169 0.000 1.044 318 L CA -0.563 54.043 54.840 -0.390 0.000 0.807 318 L CB 0.747 42.424 42.059 -0.637 0.000 1.192 318 L HN 0.422 nan 8.230 nan 0.000 0.425 319 I N 0.929 121.400 120.570 -0.164 0.000 2.646 319 I HA 0.528 4.753 4.170 0.091 0.000 0.299 319 I C -1.061 174.905 176.117 -0.252 0.000 1.036 319 I CA -0.969 60.241 61.300 -0.150 0.000 1.074 319 I CB 2.163 40.156 38.000 -0.011 0.000 1.258 319 I HN 0.261 nan 8.210 nan 0.000 0.430 320 L N 5.712 126.725 121.223 -0.351 0.000 2.309 320 L HA 0.553 4.947 4.340 0.091 0.000 0.282 320 L C -0.200 176.456 176.870 -0.357 0.000 1.036 320 L CA -0.529 54.108 54.840 -0.338 0.000 0.806 320 L CB 1.521 43.374 42.059 -0.343 0.000 1.220 320 L HN 0.518 nan 8.230 nan 0.000 0.429 321 I N 1.825 122.262 120.570 -0.220 0.000 2.603 321 I HA 0.456 4.680 4.170 0.091 0.000 0.300 321 I C 0.548 176.594 176.117 -0.118 0.000 1.017 321 I CA -0.974 60.239 61.300 -0.145 0.000 1.098 321 I CB 1.794 39.764 38.000 -0.050 0.000 1.279 321 I HN 0.579 nan 8.210 nan 0.000 0.437 322 A N 3.381 126.149 122.820 -0.088 0.000 2.488 322 A HA 0.326 4.701 4.320 0.091 0.000 0.249 322 A C 1.053 178.633 177.584 -0.008 0.000 1.083 322 A CA 0.197 52.198 52.037 -0.059 0.000 0.768 322 A CB 0.059 19.060 19.000 0.003 0.000 1.017 322 A HN 0.861 nan 8.150 nan 0.000 0.496 323 S N 1.912 117.611 115.700 -0.003 0.000 2.528 323 S HA 0.174 4.698 4.470 0.091 0.000 0.219 323 S C 0.663 175.277 174.600 0.024 0.000 0.985 323 S CA 0.291 58.501 58.200 0.016 0.000 0.914 323 S CB -0.207 63.007 63.200 0.023 0.000 0.776 323 S HN 0.954 nan 8.310 nan 0.000 0.526 324 R N -0.532 119.984 120.500 0.026 0.000 2.752 324 R HA 0.521 4.916 4.340 0.091 0.000 0.271 324 R C -2.198 174.131 176.300 0.048 0.000 1.026 324 R CA -1.025 55.096 56.100 0.033 0.000 0.901 324 R CB -0.059 30.258 30.300 0.027 0.000 1.243 324 R HN -0.143 nan 8.270 nan 0.000 0.463 325 D N 0.963 121.395 120.400 0.053 0.000 2.443 325 D HA 0.207 4.901 4.640 0.091 0.000 0.239 325 D C -0.129 176.216 176.300 0.075 0.000 1.136 325 D CA 0.478 54.521 54.000 0.073 0.000 0.879 325 D CB 0.658 41.492 40.800 0.058 0.000 1.195 325 D HN 0.320 nan 8.370 nan 0.000 0.443 326 I N 1.338 121.978 120.570 0.117 0.000 2.406 326 I HA 0.389 4.614 4.170 0.091 0.000 0.290 326 I C 0.198 176.396 176.117 0.134 0.000 0.999 326 I CA -1.007 60.362 61.300 0.116 0.000 1.124 326 I CB 1.781 39.860 38.000 0.132 0.000 1.289 326 I HN 0.278 nan 8.210 nan 0.000 0.441 327 A N 4.846 127.719 122.820 0.088 0.000 2.354 327 A HA 0.722 5.097 4.320 0.091 0.000 0.269 327 A C 0.488 178.122 177.584 0.085 0.000 1.109 327 A CA -0.441 51.639 52.037 0.071 0.000 0.800 327 A CB 0.603 19.629 19.000 0.043 0.000 1.045 327 A HN 0.868 nan 8.150 nan 0.000 0.489 328 A N 1.125 123.987 122.820 0.069 0.000 2.580 328 A HA 0.436 4.811 4.320 0.091 0.000 0.244 328 A C 1.591 179.204 177.584 0.048 0.000 1.045 328 A CA 1.091 53.165 52.037 0.062 0.000 0.761 328 A CB -0.790 18.229 19.000 0.032 0.000 0.962 328 A HN 2.746 nan 8.150 nan 0.000 0.512 329 G N 1.577 110.408 108.800 0.052 0.000 2.213 329 G HA2 -0.172 3.842 3.960 0.091 0.000 0.226 329 G HA3 -0.172 3.842 3.960 0.091 0.000 0.226 329 G C 0.061 174.979 174.900 0.032 0.000 0.992 329 G CA 0.259 45.380 45.100 0.035 0.000 0.632 329 G HN 0.846 nan 8.290 nan 0.000 0.511 330 E N 1.011 121.235 120.200 0.041 0.000 2.354 330 E HA 0.345 4.750 4.350 0.091 0.000 0.269 330 E C 0.208 176.822 176.600 0.023 0.000 1.036 330 E CA -0.368 56.048 56.400 0.028 0.000 0.876 330 E CB 1.038 30.757 29.700 0.032 0.000 1.009 330 E HN 0.451 nan 8.360 nan 0.000 0.416 331 E N 3.059 123.263 120.200 0.007 0.000 2.344 331 E HA 0.052 4.457 4.350 0.091 0.000 0.270 331 E C -0.609 175.990 176.600 -0.002 0.000 1.021 331 E CA -0.340 56.060 56.400 0.000 0.000 0.887 331 E CB 0.567 30.256 29.700 -0.017 0.000 0.997 331 E HN 0.346 nan 8.360 nan 0.000 0.429 332 L N 5.557 126.782 121.223 0.003 0.000 2.416 332 L HA 0.271 4.666 4.340 0.091 0.000 0.272 332 L C -0.152 176.742 176.870 0.040 0.000 1.161 332 L CA -0.007 54.836 54.840 0.006 0.000 0.845 332 L CB 0.200 42.254 42.059 -0.009 0.000 1.119 332 L HN 0.492 nan 8.230 nan 0.000 0.464 333 L N 3.989 125.245 121.223 0.055 0.000 2.472 333 L HA 0.587 4.982 4.340 0.091 0.000 0.260 333 L C -0.793 176.160 176.870 0.138 0.000 0.963 333 L CA -0.564 54.290 54.840 0.023 0.000 0.829 333 L CB 2.136 44.143 42.059 -0.086 0.000 1.348 333 L HN 0.489 nan 8.230 nan 0.000 0.408 334 F N -1.446 118.513 119.950 0.014 0.000 2.692 334 F HA 0.606 5.433 4.527 0.500 0.000 0.320 334 F C -0.898 174.927 175.800 0.043 0.000 1.123 334 F CA -1.067 56.957 58.000 0.041 0.000 0.961 334 F CB 1.129 40.201 39.000 0.120 0.000 1.383 334 F HN 0.261 nan 8.300 nan 0.000 0.483 335 D N 1.011 121.530 120.400 0.199 0.000 2.339 335 D HA 0.140 4.834 4.640 0.091 0.000 0.241 335 D C 0.557 177.092 176.300 0.393 0.000 1.183 335 D CA -0.096 53.978 54.000 0.123 0.000 0.859 335 D CB 0.342 41.233 40.800 0.152 0.000 1.067 335 D HN 0.508 nan 8.370 nan 0.000 0.484 336 Y N 2.538 122.973 120.300 0.226 0.000 2.315 336 Y HA -0.030 4.572 4.550 0.085 0.000 0.288 336 Y C 2.261 178.174 175.900 0.022 0.000 1.154 336 Y CA 1.143 59.227 58.100 -0.026 0.000 1.229 336 Y CB -0.575 37.791 38.460 -0.158 0.000 0.980 336 Y HN 0.721 nan 8.280 nan 0.000 0.540 337 G N -0.025 108.927 108.800 0.254 0.000 2.136 337 G HA2 -0.259 3.756 3.960 0.091 0.000 0.242 337 G HA3 -0.259 3.756 3.960 0.091 0.000 0.242 337 G C -0.259 174.688 174.900 0.079 0.000 0.989 337 G CA 0.243 45.444 45.100 0.168 0.000 0.682 337 G HN 0.366 nan 8.290 nan 0.000 0.522 338 D N 0.089 120.499 120.400 0.017 0.000 2.380 338 D HA 0.464 5.159 4.640 0.091 0.000 0.230 338 D C 1.501 177.751 176.300 -0.083 0.000 1.154 338 D CA -0.768 53.202 54.000 -0.049 0.000 0.859 338 D CB 0.451 41.195 40.800 -0.092 0.000 1.045 338 D HN 0.147 nan 8.370 nan 0.000 0.495 339 R N 1.909 122.377 120.500 -0.054 0.000 2.393 339 R HA 0.092 4.487 4.340 0.091 0.000 0.244 339 R C 0.717 176.975 176.300 -0.070 0.000 0.920 339 R CA -0.260 55.805 56.100 -0.058 0.000 1.076 339 R CB -0.535 29.747 30.300 -0.029 0.000 1.119 339 R HN 0.259 nan 8.270 nan 0.000 0.524 340 S N 0.887 116.541 115.700 -0.076 0.000 2.562 340 S HA 0.065 4.589 4.470 0.091 0.000 0.281 340 S C 1.225 175.777 174.600 -0.079 0.000 1.333 340 S CA -0.281 57.878 58.200 -0.069 0.000 1.052 340 S CB 1.187 64.348 63.200 -0.064 0.000 0.884 340 S HN 0.001 nan 8.310 nan 0.000 0.506 341 K N 3.673 124.033 120.400 -0.067 0.000 2.057 341 K HA 0.090 4.464 4.320 0.091 0.000 0.206 341 K C 2.180 178.736 176.600 -0.073 0.000 1.050 341 K CA 1.710 57.956 56.287 -0.070 0.000 0.935 341 K CB -0.750 31.718 32.500 -0.055 0.000 0.715 341 K HN 0.703 nan 8.250 nan 0.000 0.439 342 A N -0.327 122.457 122.820 -0.060 0.000 1.930 342 A HA -0.124 4.251 4.320 0.091 0.000 0.217 342 A C 2.232 179.784 177.584 -0.054 0.000 1.175 342 A CA 2.056 54.061 52.037 -0.053 0.000 0.627 342 A CB -0.651 18.327 19.000 -0.036 0.000 0.815 342 A HN 0.255 nan 8.150 nan 0.000 0.443 343 S N -0.320 115.349 115.700 -0.053 0.000 2.355 343 S HA -0.054 4.471 4.470 0.091 0.000 0.222 343 S C 1.794 176.331 174.600 -0.104 0.000 1.031 343 S CA 1.339 59.522 58.200 -0.028 0.000 0.993 343 S CB -0.426 62.721 63.200 -0.088 0.000 0.859 343 S HN 0.533 nan 8.310 nan 0.000 0.453 344 I N 1.270 121.742 120.570 -0.165 0.000 2.286 344 I HA -0.160 4.065 4.170 0.091 0.000 0.248 344 I C 2.590 178.586 176.117 -0.201 0.000 1.115 344 I CA 1.150 62.316 61.300 -0.224 0.000 1.392 344 I CB -0.231 37.653 38.000 -0.193 0.000 1.065 344 I HN 0.234 nan 8.210 nan 0.000 0.418 345 E N 1.423 121.532 120.200 -0.151 0.000 2.072 345 E HA -0.176 4.228 4.350 0.091 0.000 0.191 345 E C 2.109 178.601 176.600 -0.180 0.000 0.985 345 E CA 1.641 57.958 56.400 -0.137 0.000 0.801 345 E CB -0.128 29.512 29.700 -0.099 0.000 0.750 345 E HN 0.412 nan 8.360 nan 0.000 0.452 346 A N -0.483 122.199 122.820 -0.231 0.000 2.016 346 A HA -0.043 4.331 4.320 0.091 0.000 0.217 346 A C 0.430 177.609 177.584 -0.675 0.000 1.162 346 A CA 0.910 52.701 52.037 -0.410 0.000 0.662 346 A CB -0.149 18.590 19.000 -0.434 0.000 0.812 346 A HN 0.325 nan 8.150 nan 0.000 0.450 347 H N -1.583 117.300 119.070 -0.313 0.000 2.488 347 H HA 0.212 4.827 4.556 0.098 0.000 0.237 347 H C -2.356 172.464 175.328 -0.847 0.000 1.395 347 H CA -1.475 54.197 56.048 -0.626 0.000 1.491 347 H CB 0.723 29.947 29.762 -0.897 0.000 1.567 347 H HN 0.216 nan 8.280 nan 0.000 0.508 348 P HA -0.150 nan 4.420 nan 0.000 0.222 348 P C 1.879 179.049 177.300 -0.216 0.000 1.147 348 P CA 0.937 63.887 63.100 -0.251 0.000 0.790 348 P CB -0.110 31.543 31.700 -0.079 0.000 0.780 349 W N -0.743 120.565 121.300 0.013 0.000 2.424 349 W HA -0.063 4.647 4.660 0.084 0.000 0.264 349 W C 1.019 177.534 176.519 -0.005 0.000 1.229 349 W CA 0.262 57.627 57.345 0.033 0.000 1.208 349 W CB -1.758 27.719 29.460 0.029 0.000 1.127 349 W HN -0.035 nan 8.180 nan 0.000 0.588 350 L N 1.388 122.267 121.223 -0.573 0.000 2.265 350 L HA -0.156 4.238 4.340 0.091 0.000 0.215 350 L C 2.507 179.278 176.870 -0.166 0.000 1.117 350 L CA 1.413 55.928 54.840 -0.543 0.000 0.782 350 L CB -0.468 41.140 42.059 -0.752 0.000 0.914 350 L HN -0.071 nan 8.230 nan 0.000 0.441 351 K N -1.497 118.770 120.400 -0.222 0.000 2.365 351 K HA -0.003 4.372 4.320 0.091 0.000 0.199 351 K C 0.402 176.792 176.600 -0.350 0.000 1.045 351 K CA 0.475 56.572 56.287 -0.317 0.000 0.962 351 K CB 0.075 32.281 32.500 -0.491 0.000 0.759 351 K HN 0.334 nan 8.250 nan 0.000 0.469 352 H N 0.000 119.135 119.070 0.108 0.000 2.539 352 H HA 0.000 4.609 4.556 0.089 0.000 0.296 352 H CA 0.000 56.088 56.048 0.066 0.000 1.023 352 H CB 0.000 29.795 29.762 0.055 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496