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_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 0.003 0.000 0.838 193 K CB 0.000 32.502 32.500 0.003 0.000 1.064 194 S N 0.211 115.914 115.700 0.005 0.000 2.600 194 S HA 0.120 4.620 4.470 0.050 0.000 0.265 194 S C 1.074 175.678 174.600 0.007 0.000 1.325 194 S CA -0.261 57.943 58.200 0.006 0.000 1.002 194 S CB 1.435 64.638 63.200 0.005 0.000 0.921 194 S HN 0.767 nan 8.310 nan 0.000 0.554 195 K N 1.055 121.460 120.400 0.009 0.000 2.074 195 K HA -0.182 4.168 4.320 0.050 0.000 0.209 195 K C 2.244 178.851 176.600 0.011 0.000 1.048 195 K CA 1.510 57.803 56.287 0.011 0.000 0.926 195 K CB -0.942 31.565 32.500 0.011 0.000 0.713 195 K HN 0.796 nan 8.250 nan 0.000 0.444 196 A N 1.210 124.036 122.820 0.009 0.000 1.908 196 A HA -0.213 4.136 4.320 0.050 0.000 0.218 196 A C 1.871 179.460 177.584 0.009 0.000 1.181 196 A CA 1.828 53.870 52.037 0.009 0.000 0.627 196 A CB -0.470 18.534 19.000 0.007 0.000 0.818 196 A HN 0.497 nan 8.150 nan 0.000 0.445 197 E N -0.322 119.883 120.200 0.007 0.000 2.047 197 E HA -0.118 4.262 4.350 0.050 0.000 0.191 197 E C 1.986 178.590 176.600 0.007 0.000 0.987 197 E CA 1.115 57.518 56.400 0.006 0.000 0.799 197 E CB -0.270 29.432 29.700 0.004 0.000 0.752 197 E HN 0.618 nan 8.360 nan 0.000 0.449 198 L N 0.840 122.068 121.223 0.008 0.000 2.046 198 L HA -0.243 4.127 4.340 0.050 0.000 0.208 198 L C 2.559 179.437 176.870 0.014 0.000 1.077 198 L CA 1.289 56.135 54.840 0.010 0.000 0.747 198 L CB -0.313 41.753 42.059 0.011 0.000 0.896 198 L HN 0.160 nan 8.230 nan 0.000 0.432 199 Q N -1.160 118.650 119.800 0.016 0.000 2.119 199 Q HA -0.186 4.184 4.340 0.050 0.000 0.201 199 Q C 2.481 178.494 176.000 0.023 0.000 0.972 199 Q CA 1.635 57.451 55.803 0.023 0.000 0.847 199 Q CB -0.106 28.646 28.738 0.023 0.000 0.903 199 Q HN 0.373 nan 8.270 nan 0.000 0.433 200 S N 0.644 116.353 115.700 0.015 0.000 2.368 200 S HA -0.180 4.320 4.470 0.050 0.000 0.224 200 S C 1.662 176.268 174.600 0.010 0.000 1.029 200 S CA 1.224 59.431 58.200 0.013 0.000 0.988 200 S CB 0.001 63.205 63.200 0.007 0.000 0.838 200 S HN 0.323 nan 8.310 nan 0.000 0.462 201 E N 0.156 120.359 120.200 0.006 0.000 2.106 201 E HA -0.160 4.220 4.350 0.050 0.000 0.192 201 E C 2.097 178.696 176.600 -0.002 0.000 0.984 201 E CA 1.281 57.681 56.400 -0.001 0.000 0.806 201 E CB -0.138 29.561 29.700 -0.002 0.000 0.750 201 E HN 0.544 nan 8.360 nan 0.000 0.458 202 E N 1.439 121.644 120.200 0.008 0.000 2.072 202 E HA -0.188 4.191 4.350 0.050 0.000 0.191 202 E C 2.000 178.608 176.600 0.013 0.000 0.985 202 E CA 1.170 57.575 56.400 0.009 0.000 0.801 202 E CB -0.021 29.693 29.700 0.024 0.000 0.750 202 E HN 0.056 nan 8.360 nan 0.000 0.452 203 R N 0.363 120.889 120.500 0.043 0.000 2.091 203 R HA -0.145 4.225 4.340 0.050 0.000 0.238 203 R C 2.113 178.443 176.300 0.050 0.000 1.136 203 R CA 1.938 58.094 56.100 0.093 0.000 0.959 203 R CB -0.071 30.280 30.300 0.086 0.000 0.856 203 R HN 0.062 nan 8.270 nan 0.000 0.437 204 K N -0.274 120.132 120.400 0.010 0.000 2.097 204 K HA -0.115 4.235 4.320 0.050 0.000 0.206 204 K C 2.279 178.842 176.600 -0.062 0.000 1.049 204 K CA 1.427 57.704 56.287 -0.018 0.000 0.933 204 K CB -0.066 32.424 32.500 -0.017 0.000 0.717 204 K HN 0.199 nan 8.250 nan 0.000 0.442 205 R N 0.593 121.050 120.500 -0.072 0.000 2.081 205 R HA -0.067 4.303 4.340 0.050 0.000 0.235 205 R C 2.279 178.447 176.300 -0.221 0.000 1.131 205 R CA 1.263 57.292 56.100 -0.118 0.000 0.960 205 R CB -0.309 29.937 30.300 -0.090 0.000 0.856 205 R HN 0.203 nan 8.270 nan 0.000 0.436 206 I N 0.826 121.251 120.570 -0.242 0.000 2.252 206 I HA -0.245 3.955 4.170 0.050 0.000 0.245 206 I C 1.534 177.379 176.117 -0.453 0.000 1.102 206 I CA 1.129 62.150 61.300 -0.466 0.000 1.385 206 I CB -0.309 37.404 38.000 -0.479 0.000 1.064 206 I HN 0.072 nan 8.210 nan 0.000 0.414 207 D N 0.660 120.933 120.400 -0.211 0.000 2.123 207 D HA -0.235 4.435 4.640 0.050 0.000 0.196 207 D C 2.032 178.219 176.300 -0.190 0.000 0.992 207 D CA 1.265 55.183 54.000 -0.137 0.000 0.833 207 D CB -0.229 40.556 40.800 -0.025 0.000 0.954 207 D HN 0.268 nan 8.370 nan 0.000 0.455 208 E N 0.434 120.525 120.200 -0.181 0.000 2.106 208 E HA -0.072 4.307 4.350 0.050 0.000 0.192 208 E C 2.139 178.614 176.600 -0.209 0.000 0.984 208 E CA 0.585 56.888 56.400 -0.161 0.000 0.806 208 E CB -0.317 29.307 29.700 -0.126 0.000 0.750 208 E HN 0.258 nan 8.360 nan 0.000 0.458 209 L N -0.158 120.866 121.223 -0.332 0.000 2.093 209 L HA -0.072 4.298 4.340 0.050 0.000 0.208 209 L C 2.402 179.086 176.870 -0.309 0.000 1.085 209 L CA 0.791 55.401 54.840 -0.383 0.000 0.755 209 L CB -0.295 41.316 42.059 -0.746 0.000 0.904 209 L HN 0.184 nan 8.230 nan 0.000 0.435 210 I N -0.377 119.980 120.570 -0.356 0.000 2.226 210 I HA -0.268 3.932 4.170 0.050 0.000 0.245 210 I C 2.460 178.486 176.117 -0.151 0.000 1.100 210 I CA 1.346 62.508 61.300 -0.230 0.000 1.374 210 I CB -0.265 37.520 38.000 -0.358 0.000 1.057 210 I HN 0.283 nan 8.210 nan 0.000 0.413 211 E N 0.477 120.584 120.200 -0.155 0.000 2.106 211 E HA -0.186 4.194 4.350 0.050 0.000 0.192 211 E C 2.294 178.857 176.600 -0.062 0.000 0.984 211 E CA 1.763 58.110 56.400 -0.088 0.000 0.806 211 E CB -0.137 29.515 29.700 -0.081 0.000 0.750 211 E HN 0.548 nan 8.360 nan 0.000 0.458 212 S N -0.500 115.152 115.700 -0.079 0.000 2.436 212 S HA 0.067 4.567 4.470 0.050 0.000 0.228 212 S C 1.783 176.351 174.600 -0.053 0.000 1.014 212 S CA 0.671 58.835 58.200 -0.060 0.000 0.950 212 S CB 0.184 63.345 63.200 -0.066 0.000 0.784 212 S HN 0.370 nan 8.310 nan 0.000 0.504 213 G N 1.366 110.133 108.800 -0.054 0.000 2.155 213 G HA2 -0.325 3.665 3.960 0.050 0.000 0.257 213 G HA3 -0.325 3.665 3.960 0.050 0.000 0.257 213 G C -0.046 174.836 174.900 -0.029 0.000 0.983 213 G CA 0.424 45.493 45.100 -0.052 0.000 0.676 213 G HN 0.774 nan 8.290 nan 0.000 0.528 214 K N 0.895 121.285 120.400 -0.016 0.000 2.416 214 K HA 0.342 4.692 4.320 0.050 0.000 0.283 214 K C 0.151 176.793 176.600 0.069 0.000 1.037 214 K CA 0.175 56.467 56.287 0.007 0.000 0.995 214 K CB 0.118 32.613 32.500 -0.008 0.000 0.938 214 K HN 0.368 nan 8.250 nan 0.000 0.475 215 E N 4.403 124.640 120.200 0.060 0.000 3.568 215 E HA 0.080 4.460 4.350 0.050 0.000 0.213 215 E C -1.057 175.596 176.600 0.088 0.000 1.197 215 E CA -0.247 56.205 56.400 0.087 0.000 1.126 215 E CB 0.976 30.696 29.700 0.035 0.000 1.285 215 E HN 0.583 nan 8.360 nan 0.000 0.418 216 E N -0.287 119.983 120.200 0.116 0.000 2.318 216 E HA 0.378 4.758 4.350 0.050 0.000 0.265 216 E C 0.841 177.534 176.600 0.155 0.000 1.069 216 E CA -0.150 56.308 56.400 0.096 0.000 0.893 216 E CB 1.115 30.851 29.700 0.060 0.000 1.076 216 E HN 0.514 nan 8.360 nan 0.000 0.414 217 G N 1.431 110.294 108.800 0.104 0.000 2.136 217 G HA2 -0.272 3.718 3.960 0.050 0.000 0.242 217 G HA3 -0.272 3.718 3.960 0.050 0.000 0.242 217 G C -0.099 174.939 174.900 0.230 0.000 0.989 217 G CA 0.226 45.401 45.100 0.125 0.000 0.682 217 G HN 0.319 nan 8.290 nan 0.000 0.522 218 M N -0.672 119.017 119.600 0.149 0.000 2.484 218 M HA 0.580 5.089 4.480 0.050 0.000 0.289 218 M C -0.328 176.009 176.300 0.062 0.000 1.206 218 M CA -0.866 54.501 55.300 0.112 0.000 0.892 218 M CB 2.706 35.356 32.600 0.083 0.000 1.712 218 M HN 0.306 nan 8.290 nan 0.000 0.462 219 K N 1.391 121.819 120.400 0.047 0.000 2.508 219 K HA 0.759 5.108 4.320 0.050 0.000 0.260 219 K C -1.577 175.037 176.600 0.023 0.000 0.949 219 K CA -0.838 55.467 56.287 0.029 0.000 0.834 219 K CB 2.002 34.517 32.500 0.026 0.000 1.365 219 K HN 0.647 nan 8.250 nan 0.000 0.437 220 I N 1.531 122.110 120.570 0.015 0.000 2.474 220 I HA 0.232 4.432 4.170 0.050 0.000 0.287 220 I C -0.453 175.670 176.117 0.010 0.000 1.048 220 I CA -0.067 61.240 61.300 0.012 0.000 1.383 220 I CB 1.020 39.025 38.000 0.008 0.000 1.412 220 I HN 0.688 nan 8.210 nan 0.000 0.531 221 D N 4.907 125.312 120.400 0.008 0.000 2.596 221 D HA 0.439 5.109 4.640 0.050 0.000 0.234 221 D C -0.953 175.346 176.300 -0.001 0.000 1.181 221 D CA -0.524 53.479 54.000 0.004 0.000 0.856 221 D CB 1.858 42.660 40.800 0.005 0.000 1.498 221 D HN 0.243 nan 8.370 nan 0.000 0.446 222 L N 1.921 123.142 121.223 -0.003 0.000 2.367 222 L HA 0.350 4.720 4.340 0.050 0.000 0.275 222 L C -0.155 176.707 176.870 -0.014 0.000 1.129 222 L CA -0.332 54.503 54.840 -0.009 0.000 0.839 222 L CB 0.464 42.519 42.059 -0.007 0.000 1.133 222 L HN 0.281 nan 8.230 nan 0.000 0.453 223 I N 2.280 122.836 120.570 -0.024 0.000 2.436 223 I HA 0.173 4.373 4.170 0.050 0.000 0.289 223 I C -0.146 175.949 176.117 -0.037 0.000 1.010 223 I CA -0.652 60.629 61.300 -0.032 0.000 1.098 223 I CB 1.549 39.522 38.000 -0.045 0.000 1.266 223 I HN 0.495 nan 8.210 nan 0.000 0.434 224 D N 4.571 124.954 120.400 -0.029 0.000 2.520 224 D HA 0.271 4.941 4.640 0.050 0.000 0.243 224 D C 1.335 177.614 176.300 -0.035 0.000 1.160 224 D CA 1.902 55.887 54.000 -0.025 0.000 0.877 224 D CB 0.637 41.428 40.800 -0.016 0.000 1.150 224 D HN 0.902 nan 8.370 nan 0.000 0.494 225 G N 3.824 112.603 108.800 -0.034 0.000 2.179 225 G HA2 -0.336 3.654 3.960 0.050 0.000 0.260 225 G HA3 -0.336 3.654 3.960 0.050 0.000 0.260 225 G C 0.996 175.840 174.900 -0.092 0.000 0.977 225 G CA 0.683 45.759 45.100 -0.040 0.000 0.641 225 G HN 0.584 nan 8.290 nan 0.000 0.533 226 K N -0.205 120.127 120.400 -0.114 0.000 2.440 226 K HA 0.467 4.817 4.320 0.050 0.000 0.207 226 K C 1.550 178.061 176.600 -0.147 0.000 1.112 226 K CA 0.501 56.671 56.287 -0.194 0.000 1.036 226 K CB 1.388 33.767 32.500 -0.203 0.000 0.935 226 K HN 1.342 nan 8.250 nan 0.000 0.564 227 G N 2.374 111.126 108.800 -0.080 0.000 2.520 227 G HA2 -0.281 3.709 3.960 0.050 0.000 0.248 227 G HA3 -0.281 3.709 3.960 0.050 0.000 0.248 227 G C -0.768 174.113 174.900 -0.032 0.000 1.161 227 G CA -0.529 44.544 45.100 -0.045 0.000 0.946 227 G HN 0.194 nan 8.290 nan 0.000 0.565 228 R N 0.492 120.983 120.500 -0.015 0.000 2.528 228 R HA 0.600 4.970 4.340 0.050 0.000 0.271 228 R C 0.618 176.913 176.300 -0.008 0.000 1.056 228 R CA 0.278 56.376 56.100 -0.004 0.000 1.117 228 R CB 1.191 31.500 30.300 0.015 0.000 1.085 228 R HN 1.179 nan 8.270 nan 0.000 0.530 229 G N -0.244 108.555 108.800 -0.001 0.000 2.721 229 G HA2 0.497 4.486 3.960 0.050 0.000 0.296 229 G HA3 0.497 4.486 3.960 0.050 0.000 0.296 229 G C -1.642 173.268 174.900 0.017 0.000 1.383 229 G CA -0.515 44.589 45.100 0.005 0.000 0.788 229 G HN 0.338 nan 8.290 nan 0.000 0.500 230 V N 1.096 121.024 119.914 0.024 0.000 2.495 230 V HA 0.524 4.674 4.120 0.050 0.000 0.298 230 V C -0.535 175.570 176.094 0.019 0.000 1.031 230 V CA -0.755 61.559 62.300 0.024 0.000 0.871 230 V CB 1.481 33.321 31.823 0.028 0.000 0.988 230 V HN 0.535 nan 8.190 nan 0.000 0.432 231 I N 3.271 123.856 120.570 0.026 0.000 2.441 231 I HA 0.593 4.793 4.170 0.050 0.000 0.295 231 I C 0.626 176.782 176.117 0.065 0.000 0.994 231 I CA -0.538 60.782 61.300 0.035 0.000 1.144 231 I CB 1.839 39.857 38.000 0.030 0.000 1.314 231 I HN 0.715 nan 8.210 nan 0.000 0.445 232 A N 3.742 126.617 122.820 0.093 0.000 2.450 232 A HA 0.408 4.758 4.320 0.050 0.000 0.255 232 A C 0.967 178.632 177.584 0.135 0.000 1.096 232 A CA -0.011 52.140 52.037 0.191 0.000 0.778 232 A CB -0.029 19.134 19.000 0.271 0.000 1.031 232 A HN 0.872 nan 8.150 nan 0.000 0.494 233 T N -1.108 113.523 114.554 0.128 0.000 3.054 233 T HA 0.296 4.676 4.350 0.050 0.000 0.255 233 T C 0.297 175.007 174.700 0.016 0.000 1.035 233 T CA 0.273 62.407 62.100 0.058 0.000 0.941 233 T CB -0.552 68.341 68.868 0.042 0.000 1.026 233 T HN 0.858 nan 8.240 nan 0.000 0.533 234 K N 0.056 120.453 120.400 -0.005 0.000 2.522 234 K HA 0.479 4.829 4.320 0.050 0.000 0.275 234 K C -1.115 175.412 176.600 -0.122 0.000 1.006 234 K CA -1.122 55.099 56.287 -0.111 0.000 0.890 234 K CB 1.440 33.802 32.500 -0.229 0.000 1.475 234 K HN 0.027 nan 8.250 nan 0.000 0.441 235 Q N 1.039 120.760 119.800 -0.132 0.000 2.332 235 Q HA 0.201 4.571 4.340 0.050 0.000 0.263 235 Q C -1.488 174.377 176.000 -0.226 0.000 0.979 235 Q CA -0.242 55.521 55.803 -0.068 0.000 0.885 235 Q CB 0.415 29.132 28.738 -0.035 0.000 1.218 235 Q HN 0.469 nan 8.270 nan 0.000 0.405 236 F N 1.191 121.146 119.950 0.007 0.000 2.469 236 F HA 0.354 4.911 4.527 0.051 0.000 0.332 236 F C 0.265 176.071 175.800 0.010 0.000 1.103 236 F CA -0.668 57.337 58.000 0.009 0.000 0.979 236 F CB 2.134 41.136 39.000 0.003 0.000 1.137 236 F HN 0.408 nan 8.300 nan 0.000 0.463 237 S N 1.856 117.654 115.700 0.164 0.000 2.616 237 S HA 0.376 4.875 4.470 0.050 0.000 0.277 237 S C -0.069 174.598 174.600 0.111 0.000 1.234 237 S CA -0.862 57.401 58.200 0.104 0.000 1.028 237 S CB 1.119 64.357 63.200 0.063 0.000 0.988 237 S HN 0.577 nan 8.310 nan 0.000 0.522 238 R N 0.507 121.053 120.500 0.077 0.000 2.523 238 R HA 0.200 4.570 4.340 0.050 0.000 0.281 238 R C 1.299 177.637 176.300 0.063 0.000 0.969 238 R CA 1.449 57.586 56.100 0.062 0.000 1.093 238 R CB -0.474 29.854 30.300 0.046 0.000 0.917 238 R HN 1.018 nan 8.270 nan 0.000 0.408 239 G N 2.927 111.762 108.800 0.058 0.000 2.225 239 G HA2 -0.253 3.737 3.960 0.050 0.000 0.254 239 G HA3 -0.253 3.737 3.960 0.050 0.000 0.254 239 G C -0.302 174.648 174.900 0.083 0.000 0.988 239 G CA 0.262 45.398 45.100 0.060 0.000 0.625 239 G HN 0.687 nan 8.290 nan 0.000 0.527 240 D N 0.060 120.528 120.400 0.113 0.000 2.443 240 D HA 0.383 5.053 4.640 0.050 0.000 0.239 240 D C 0.611 177.013 176.300 0.169 0.000 1.136 240 D CA -0.354 53.751 54.000 0.174 0.000 0.879 240 D CB 0.315 41.275 40.800 0.268 0.000 1.195 240 D HN 0.194 nan 8.370 nan 0.000 0.443 241 F N 2.353 122.330 119.950 0.045 0.000 2.608 241 F HA -0.013 4.545 4.527 0.052 0.000 0.380 241 F C 0.814 176.645 175.800 0.052 0.000 1.083 241 F CA 0.099 58.101 58.000 0.004 0.000 1.266 241 F CB 0.490 39.472 39.000 -0.031 0.000 1.076 241 F HN 0.089 nan 8.300 nan 0.000 0.574 242 V N 5.744 125.227 119.914 -0.718 0.000 2.721 242 V HA 0.251 4.401 4.120 0.050 0.000 0.236 242 V C 0.018 175.612 176.094 -0.833 0.000 1.116 242 V CA 0.698 62.597 62.300 -0.667 0.000 1.148 242 V CB 0.609 32.012 31.823 -0.700 0.000 0.886 242 V HN 0.637 nan 8.190 nan 0.000 0.490 243 V N -0.460 118.779 119.914 -1.124 0.000 3.177 243 V HA 0.353 4.503 4.120 0.050 0.000 0.287 243 V C -1.494 174.295 176.094 -0.508 0.000 1.465 243 V CA -0.771 61.124 62.300 -0.675 0.000 1.020 243 V CB 2.201 33.856 31.823 -0.281 0.000 1.152 243 V HN 0.526 nan 8.190 nan 0.000 0.448 244 E N 2.749 122.892 120.200 -0.095 0.000 2.366 244 E HA 0.215 4.595 4.350 0.050 0.000 0.266 244 E C -1.372 175.239 176.600 0.017 0.000 1.051 244 E CA -0.439 55.984 56.400 0.038 0.000 0.884 244 E CB 0.873 30.683 29.700 0.184 0.000 1.006 244 E HN 0.661 nan 8.360 nan 0.000 0.417 245 Y N 5.546 125.808 120.300 -0.063 0.000 2.594 245 Y HA 0.037 4.614 4.550 0.045 0.000 0.344 245 Y C -0.338 175.589 175.900 0.046 0.000 1.185 245 Y CA -0.169 57.922 58.100 -0.016 0.000 1.565 245 Y CB -0.246 38.168 38.460 -0.076 0.000 1.415 245 Y HN 0.471 nan 8.280 nan 0.000 0.488 246 H N 3.974 122.909 119.070 -0.226 0.000 2.487 246 H HA 0.650 5.234 4.556 0.047 0.000 0.333 246 H C -0.005 175.246 175.328 -0.129 0.000 1.114 246 H CA 0.598 56.587 56.048 -0.100 0.000 1.310 246 H CB 1.343 31.058 29.762 -0.078 0.000 1.462 246 H HN 0.854 nan 8.280 nan 0.000 0.516 247 G N 3.436 111.902 108.800 -0.557 0.000 2.323 247 G HA2 -0.021 3.969 3.960 0.050 0.000 0.291 247 G HA3 -0.021 3.969 3.960 0.050 0.000 0.291 247 G C -1.582 173.161 174.900 -0.261 0.000 1.278 247 G CA -0.812 44.100 45.100 -0.313 0.000 0.860 247 G HN 0.526 nan 8.290 nan 0.000 0.504 248 D N 0.671 121.014 120.400 -0.096 0.000 2.343 248 D HA 0.401 5.071 4.640 0.050 0.000 0.255 248 D C 0.109 176.397 176.300 -0.020 0.000 1.187 248 D CA -0.049 53.918 54.000 -0.055 0.000 0.875 248 D CB 1.778 42.579 40.800 0.001 0.000 1.136 248 D HN 0.346 nan 8.370 nan 0.000 0.469 249 L N 4.945 126.145 121.223 -0.038 0.000 2.313 249 L HA 0.351 4.721 4.340 0.050 0.000 0.282 249 L C -0.299 176.592 176.870 0.034 0.000 1.092 249 L CA 0.042 54.882 54.840 0.001 0.000 0.831 249 L CB -0.133 41.883 42.059 -0.071 0.000 1.159 249 L HN 0.347 nan 8.230 nan 0.000 0.442 250 I N 0.667 121.280 120.570 0.072 0.000 3.174 250 I HA 0.622 4.822 4.170 0.050 0.000 0.313 250 I C -0.698 175.489 176.117 0.118 0.000 1.155 250 I CA -0.991 60.355 61.300 0.076 0.000 0.977 250 I CB 2.089 40.108 38.000 0.032 0.000 1.248 250 I HN 0.466 nan 8.210 nan 0.000 0.453 251 E N 1.277 121.518 120.200 0.068 0.000 2.318 251 E HA 0.300 4.680 4.350 0.050 0.000 0.265 251 E C 0.702 177.256 176.600 -0.076 0.000 1.069 251 E CA -0.504 55.860 56.400 -0.059 0.000 0.893 251 E CB 2.635 32.295 29.700 -0.067 0.000 1.076 251 E HN 0.662 nan 8.360 nan 0.000 0.414 252 I N 1.321 121.810 120.570 -0.136 0.000 2.208 252 I HA -0.309 3.891 4.170 0.050 0.000 0.245 252 I C 1.667 177.806 176.117 0.036 0.000 1.097 252 I CA 1.565 62.869 61.300 0.007 0.000 1.363 252 I CB 0.073 38.055 38.000 -0.029 0.000 1.051 252 I HN 0.566 nan 8.210 nan 0.000 0.413 253 T N -0.094 114.449 114.554 -0.017 0.000 2.746 253 T HA -0.221 4.159 4.350 0.050 0.000 0.267 253 T C 1.514 176.219 174.700 0.008 0.000 1.039 253 T CA 1.813 63.910 62.100 -0.006 0.000 1.142 253 T CB -0.387 68.467 68.868 -0.023 0.000 0.866 253 T HN 0.455 nan 8.240 nan 0.000 0.444 254 D N 1.042 121.443 120.400 0.002 0.000 2.144 254 D HA 0.012 4.682 4.640 0.050 0.000 0.200 254 D C 2.216 178.523 176.300 0.012 0.000 0.978 254 D CA 1.068 55.069 54.000 0.001 0.000 0.833 254 D CB -0.305 40.495 40.800 0.000 0.000 0.961 254 D HN 0.335 nan 8.370 nan 0.000 0.470 255 A N 0.507 123.349 122.820 0.036 0.000 1.902 255 A HA -0.200 4.149 4.320 0.050 0.000 0.217 255 A C 2.127 179.795 177.584 0.140 0.000 1.181 255 A CA 1.567 53.642 52.037 0.063 0.000 0.623 255 A CB -0.464 18.544 19.000 0.014 0.000 0.818 255 A HN 0.196 nan 8.150 nan 0.000 0.443 256 K N -0.248 120.244 120.400 0.154 0.000 2.097 256 K HA -0.123 4.227 4.320 0.050 0.000 0.206 256 K C 2.060 178.687 176.600 0.046 0.000 1.049 256 K CA 1.550 57.907 56.287 0.116 0.000 0.933 256 K CB -0.140 32.401 32.500 0.068 0.000 0.717 256 K HN 0.445 nan 8.250 nan 0.000 0.442 257 K N 0.488 120.895 120.400 0.013 0.000 2.057 257 K HA -0.089 4.261 4.320 0.050 0.000 0.206 257 K C 2.167 178.722 176.600 -0.075 0.000 1.050 257 K CA 1.112 57.384 56.287 -0.025 0.000 0.935 257 K CB -0.041 32.442 32.500 -0.029 0.000 0.715 257 K HN 0.080 nan 8.250 nan 0.000 0.439 258 R N 0.909 121.347 120.500 -0.104 0.000 2.096 258 R HA -0.146 4.224 4.340 0.050 0.000 0.235 258 R C 2.237 178.320 176.300 -0.362 0.000 1.127 258 R CA 1.297 57.221 56.100 -0.292 0.000 0.968 258 R CB -0.121 30.029 30.300 -0.250 0.000 0.861 258 R HN 0.319 nan 8.270 nan 0.000 0.440 259 E N 0.368 120.541 120.200 -0.045 0.000 2.110 259 E HA -0.157 4.223 4.350 0.050 0.000 0.193 259 E C 1.936 178.576 176.600 0.067 0.000 0.988 259 E CA 1.015 57.489 56.400 0.124 0.000 0.804 259 E CB 0.015 29.838 29.700 0.205 0.000 0.745 259 E HN 0.359 nan 8.360 nan 0.000 0.458 260 A N 0.659 123.487 122.820 0.012 0.000 1.933 260 A HA -0.156 4.194 4.320 0.050 0.000 0.218 260 A C 2.097 179.677 177.584 -0.007 0.000 1.175 260 A CA 1.010 53.053 52.037 0.011 0.000 0.628 260 A CB -0.495 18.504 19.000 -0.002 0.000 0.814 260 A HN 0.223 nan 8.150 nan 0.000 0.444 261 L N -2.148 119.027 121.223 -0.080 0.000 2.072 261 L HA -0.146 4.224 4.340 0.050 0.000 0.205 261 L C 2.522 179.383 176.870 -0.015 0.000 1.079 261 L CA 1.054 55.840 54.840 -0.090 0.000 0.752 261 L CB -0.712 41.244 42.059 -0.172 0.000 0.906 261 L HN 0.398 nan 8.230 nan 0.000 0.436 262 Y N 0.346 120.678 120.300 0.054 0.000 2.224 262 Y HA -0.174 4.415 4.550 0.065 0.000 0.289 262 Y C 2.681 178.617 175.900 0.060 0.000 1.146 262 Y CA 0.592 58.729 58.100 0.063 0.000 1.182 262 Y CB -1.165 37.343 38.460 0.079 0.000 0.983 262 Y HN 0.114 nan 8.280 nan 0.000 0.524 263 A N -0.004 122.940 122.820 0.207 0.000 2.076 263 A HA -0.268 4.082 4.320 0.050 0.000 0.220 263 A C 2.061 179.705 177.584 0.099 0.000 1.160 263 A CA 1.665 53.782 52.037 0.135 0.000 0.653 263 A CB -0.710 18.349 19.000 0.098 0.000 0.801 263 A HN 0.587 nan 8.150 nan 0.000 0.455 264 Q N -0.908 118.946 119.800 0.090 0.000 2.364 264 Q HA -0.079 4.290 4.340 0.050 0.000 0.207 264 Q C -0.111 175.933 176.000 0.074 0.000 0.970 264 Q CA 0.864 56.708 55.803 0.067 0.000 0.888 264 Q CB 0.098 28.867 28.738 0.052 0.000 0.951 264 Q HN 0.562 nan 8.270 nan 0.000 0.469 265 D N -0.188 120.272 120.400 0.099 0.000 2.454 265 D HA 0.109 4.779 4.640 0.050 0.000 0.247 265 D C -1.994 174.361 176.300 0.091 0.000 1.129 265 D CA -2.372 51.682 54.000 0.090 0.000 0.877 265 D CB 1.440 42.301 40.800 0.102 0.000 1.082 265 D HN -0.127 nan 8.370 nan 0.000 0.537 266 P HA -0.079 nan 4.420 nan 0.000 0.230 266 P C 0.994 178.339 177.300 0.075 0.000 1.158 266 P CA 0.489 63.634 63.100 0.074 0.000 0.769 266 P CB 0.165 31.900 31.700 0.058 0.000 0.807 267 S N -1.954 113.788 115.700 0.070 0.000 2.562 267 S HA -0.030 4.470 4.470 0.050 0.000 0.221 267 S C 1.630 176.276 174.600 0.077 0.000 0.975 267 S CA 0.740 58.981 58.200 0.069 0.000 0.918 267 S CB -1.481 61.754 63.200 0.058 0.000 0.772 267 S HN 0.063 nan 8.310 nan 0.000 0.531 268 T N 1.784 116.386 114.554 0.080 0.000 2.684 268 T HA 0.308 4.688 4.350 0.050 0.000 0.267 268 T C 1.226 175.983 174.700 0.096 0.000 1.036 268 T CA 1.211 63.352 62.100 0.068 0.000 1.148 268 T CB -1.304 67.594 68.868 0.051 0.000 0.863 268 T HN 1.220 nan 8.240 nan 0.000 0.436 269 G N -0.542 108.303 108.800 0.075 0.000 2.730 269 G HA2 -0.141 3.849 3.960 0.050 0.000 0.686 269 G HA3 -0.141 3.849 3.960 0.050 0.000 0.686 269 G C -0.501 174.345 174.900 -0.090 0.000 1.343 269 G CA -0.730 44.383 45.100 0.021 0.000 0.826 269 G HN 0.622 nan 8.290 nan 0.000 0.582 270 C N 0.927 119.998 119.300 -0.382 0.000 2.291 270 C HA 0.658 5.148 4.460 0.050 0.000 0.322 270 C C 0.072 174.738 174.990 -0.539 0.000 1.205 270 C CA -0.438 58.396 59.018 -0.308 0.000 1.495 270 C CB -0.385 27.225 27.740 -0.216 0.000 2.127 270 C HN 0.616 nan 8.230 nan 0.000 0.452 271 Y N 1.145 121.428 120.300 -0.028 0.000 2.721 271 Y HA 0.387 4.934 4.550 -0.005 0.000 0.251 271 Y C 0.553 176.529 175.900 0.126 0.000 1.136 271 Y CA -0.294 57.837 58.100 0.052 0.000 1.142 271 Y CB -0.034 38.433 38.460 0.011 0.000 1.212 271 Y HN 0.529 nan 8.280 nan 0.000 0.565 272 M N 0.590 120.280 119.600 0.150 0.000 2.238 272 M HA 0.328 4.838 4.480 0.050 0.000 0.350 272 M C -1.577 174.770 176.300 0.078 0.000 1.138 272 M CA -0.712 54.661 55.300 0.122 0.000 1.040 272 M CB 1.591 34.247 32.600 0.094 0.000 1.639 272 M HN 0.031 nan 8.290 nan 0.000 0.451 273 Y N 3.376 123.639 120.300 -0.061 0.000 2.426 273 Y HA 0.435 5.017 4.550 0.052 0.000 0.325 273 Y C -1.528 174.410 175.900 0.063 0.000 0.989 273 Y CA -1.527 56.533 58.100 -0.066 0.000 1.284 273 Y CB 0.606 38.857 38.460 -0.347 0.000 1.104 273 Y HN 0.490 nan 8.280 nan 0.000 0.481 274 Y N 6.181 126.744 120.300 0.439 0.000 2.301 274 Y HA 0.483 5.062 4.550 0.048 0.000 0.325 274 Y C -0.177 175.983 175.900 0.432 0.000 1.203 274 Y CA -0.108 58.181 58.100 0.315 0.000 1.255 274 Y CB 0.833 39.388 38.460 0.158 0.000 1.232 274 Y HN 0.469 nan 8.280 nan 0.000 0.501 275 F N -1.554 118.565 119.950 0.282 0.000 2.713 275 F HA 0.548 5.104 4.527 0.048 0.000 0.311 275 F C -1.624 174.311 175.800 0.224 0.000 1.141 275 F CA -1.485 56.633 58.000 0.197 0.000 0.939 275 F CB 1.300 40.341 39.000 0.068 0.000 1.325 275 F HN 0.295 nan 8.300 nan 0.000 0.453 276 Q N 1.413 121.412 119.800 0.331 0.000 2.243 276 Q HA 0.383 4.753 4.340 0.050 0.000 0.252 276 Q C -2.010 174.263 176.000 0.454 0.000 0.909 276 Q CA -0.847 55.104 55.803 0.245 0.000 0.922 276 Q CB 2.382 31.230 28.738 0.184 0.000 1.215 276 Q HN 0.701 nan 8.270 nan 0.000 0.427 277 Y N 3.898 124.353 120.300 0.258 0.000 2.332 277 Y HA 0.283 4.863 4.550 0.051 0.000 0.325 277 Y C -0.228 175.798 175.900 0.211 0.000 1.054 277 Y CA -0.500 57.760 58.100 0.267 0.000 1.119 277 Y CB 0.214 38.836 38.460 0.269 0.000 1.168 277 Y HN 0.850 nan 8.280 nan 0.000 0.439 278 L N 2.233 123.309 121.223 -0.245 0.000 6.412 278 L HA -0.428 3.942 4.340 0.050 0.000 0.053 278 L C 0.765 177.596 176.870 -0.065 0.000 2.199 278 L CA 1.398 56.094 54.840 -0.240 0.000 1.611 278 L CB -1.623 40.193 42.059 -0.405 0.000 2.801 278 L HN 0.623 nan 8.230 nan 0.000 1.044 279 S N 0.575 116.244 115.700 -0.051 0.000 2.582 279 S HA 0.289 4.789 4.470 0.050 0.000 0.234 279 S C -0.031 174.552 174.600 -0.028 0.000 0.961 279 S CA -0.042 58.142 58.200 -0.026 0.000 0.953 279 S CB 0.024 63.205 63.200 -0.032 0.000 0.800 279 S HN 0.226 nan 8.310 nan 0.000 0.471 280 K N 0.727 121.119 120.400 -0.013 0.000 2.395 280 K HA 0.549 4.898 4.320 0.050 0.000 0.245 280 K C -0.904 175.583 176.600 -0.188 0.000 1.017 280 K CA -0.672 55.532 56.287 -0.137 0.000 0.852 280 K CB 1.700 34.056 32.500 -0.240 0.000 1.311 280 K HN -0.099 nan 8.250 nan 0.000 0.452 281 T N 1.222 115.545 114.554 -0.386 0.000 2.797 281 T HA 0.501 4.881 4.350 0.050 0.000 0.279 281 T C -1.154 173.138 174.700 -0.679 0.000 0.991 281 T CA -0.510 61.388 62.100 -0.338 0.000 0.979 281 T CB 0.325 69.109 68.868 -0.139 0.000 0.943 281 T HN 0.303 nan 8.240 nan 0.000 0.444 282 Y N 0.061 120.086 120.300 -0.458 0.000 2.693 282 Y HA 0.730 5.309 4.550 0.049 0.000 0.331 282 Y C 0.128 175.709 175.900 -0.531 0.000 1.092 282 Y CA -1.044 56.728 58.100 -0.546 0.000 1.131 282 Y CB 1.601 39.577 38.460 -0.806 0.000 1.318 282 Y HN 0.741 nan 8.280 nan 0.000 0.510 283 C N 0.858 120.070 119.300 -0.145 0.000 2.782 283 C HA 0.755 5.245 4.460 0.050 0.000 0.328 283 C C -1.398 173.654 174.990 0.103 0.000 1.145 283 C CA -0.590 58.347 59.018 -0.134 0.000 1.358 283 C CB 0.383 27.796 27.740 -0.545 0.000 1.841 283 C HN 0.566 nan 8.230 nan 0.000 0.477 284 V N 5.239 125.287 119.914 0.224 0.000 2.348 284 V HA 0.302 4.451 4.120 0.050 0.000 0.270 284 V C -0.066 176.150 176.094 0.202 0.000 1.037 284 V CA 0.178 62.604 62.300 0.209 0.000 0.872 284 V CB 1.179 33.162 31.823 0.268 0.000 1.002 284 V HN 0.853 nan 8.190 nan 0.000 0.464 285 D N 4.861 125.339 120.400 0.129 0.000 2.396 285 D HA 0.441 5.110 4.640 0.050 0.000 0.225 285 D C 0.493 176.871 176.300 0.130 0.000 1.121 285 D CA -0.390 53.699 54.000 0.149 0.000 0.853 285 D CB 1.682 42.568 40.800 0.142 0.000 1.043 285 D HN 0.583 nan 8.370 nan 0.000 0.500 286 A N 3.212 126.140 122.820 0.179 0.000 2.684 286 A HA 0.164 4.514 4.320 0.050 0.000 0.288 286 A C 1.582 179.136 177.584 -0.049 0.000 1.337 286 A CA -0.282 51.785 52.037 0.051 0.000 0.946 286 A CB -0.145 18.838 19.000 -0.028 0.000 1.093 286 A HN 0.530 nan 8.150 nan 0.000 0.543 287 T N -0.225 114.314 114.554 -0.025 0.000 2.867 287 T HA -0.060 4.320 4.350 0.050 0.000 0.268 287 T C 1.226 175.799 174.700 -0.212 0.000 1.057 287 T CA 0.687 62.684 62.100 -0.173 0.000 1.136 287 T CB -0.219 68.473 68.868 -0.293 0.000 0.874 287 T HN 0.617 nan 8.240 nan 0.000 0.466 288 R N 2.328 122.768 120.500 -0.100 0.000 2.585 288 R HA -0.019 4.351 4.340 0.050 0.000 0.275 288 R C -0.429 175.787 176.300 -0.140 0.000 1.018 288 R CA 0.217 56.270 56.100 -0.078 0.000 1.072 288 R CB 0.342 30.632 30.300 -0.018 0.000 0.953 288 R HN 0.128 nan 8.270 nan 0.000 0.419 289 E N 3.707 123.832 120.200 -0.125 0.000 1.941 289 E HA 0.064 4.444 4.350 0.050 0.000 0.275 289 E C -0.146 176.397 176.600 -0.095 0.000 1.113 289 E CA 0.007 56.319 56.400 -0.147 0.000 0.878 289 E CB 1.204 30.833 29.700 -0.117 0.000 1.070 289 E HN 0.684 nan 8.360 nan 0.000 0.399 290 T N -0.482 114.013 114.554 -0.098 0.000 2.870 290 T HA 0.315 4.695 4.350 0.050 0.000 0.277 290 T C 0.855 175.509 174.700 -0.076 0.000 1.000 290 T CA -0.807 61.251 62.100 -0.070 0.000 0.982 290 T CB 0.917 69.752 68.868 -0.055 0.000 1.249 290 T HN 0.074 nan 8.240 nan 0.000 0.589 291 N N 0.375 119.031 118.700 -0.073 0.000 2.383 291 N HA 0.079 4.849 4.740 0.050 0.000 0.192 291 N C 0.017 175.481 175.510 -0.078 0.000 1.141 291 N CA -0.008 53.002 53.050 -0.066 0.000 0.851 291 N CB -0.074 38.379 38.487 -0.056 0.000 0.976 291 N HN 0.318 nan 8.380 nan 0.000 0.465 292 R N 0.682 121.121 120.500 -0.103 0.000 2.490 292 R HA 0.179 4.549 4.340 0.050 0.000 0.280 292 R C 1.441 177.693 176.300 -0.080 0.000 1.077 292 R CA -0.194 55.836 56.100 -0.116 0.000 1.065 292 R CB 0.778 30.979 30.300 -0.164 0.000 1.003 292 R HN 0.119 nan 8.270 nan 0.000 0.470 293 L N 1.162 122.348 121.223 -0.062 0.000 2.416 293 L HA 0.101 4.471 4.340 0.050 0.000 0.216 293 L C 2.195 179.055 176.870 -0.017 0.000 1.098 293 L CA 0.826 55.648 54.840 -0.030 0.000 0.840 293 L CB -0.213 41.836 42.059 -0.017 0.000 0.981 293 L HN 0.829 nan 8.230 nan 0.000 0.462 294 G N 1.567 110.335 108.800 -0.055 0.000 2.442 294 G HA2 -0.277 3.713 3.960 0.050 0.000 0.219 294 G HA3 -0.277 3.713 3.960 0.050 0.000 0.219 294 G C 1.619 176.539 174.900 0.035 0.000 1.141 294 G CA 0.786 45.870 45.100 -0.027 0.000 0.763 294 G HN 0.491 nan 8.290 nan 0.000 0.554 295 R N 0.189 120.616 120.500 -0.120 0.000 2.316 295 R HA 0.228 4.597 4.340 0.050 0.000 0.202 295 R C 1.537 177.978 176.300 0.236 0.000 1.029 295 R CA 0.543 56.653 56.100 0.017 0.000 1.018 295 R CB -0.347 29.888 30.300 -0.108 0.000 0.888 295 R HN 0.386 nan 8.270 nan 0.000 0.471 296 L N 0.965 122.284 121.223 0.160 0.000 2.640 296 L HA 0.337 4.707 4.340 0.050 0.000 0.230 296 L C 0.523 177.492 176.870 0.164 0.000 1.123 296 L CA -0.290 54.644 54.840 0.157 0.000 0.900 296 L CB 0.200 42.308 42.059 0.081 0.000 1.146 296 L HN 0.095 nan 8.230 nan 0.000 0.484 297 I N 0.797 121.515 120.570 0.246 0.000 2.441 297 I HA 0.067 4.266 4.170 0.050 0.000 0.287 297 I C 0.247 176.524 176.117 0.266 0.000 1.049 297 I CA -0.171 61.288 61.300 0.265 0.000 1.381 297 I CB 0.626 38.863 38.000 0.396 0.000 1.409 297 I HN 0.168 nan 8.210 nan 0.000 0.523 298 N N 3.621 122.369 118.700 0.080 0.000 2.379 298 N HA 0.158 4.928 4.740 0.050 0.000 0.260 298 N C -0.538 174.774 175.510 -0.331 0.000 1.254 298 N CA -0.403 52.584 53.050 -0.105 0.000 0.958 298 N CB 0.508 38.884 38.487 -0.185 0.000 1.208 298 N HN 0.530 nan 8.380 nan 0.000 0.532 299 H N -1.092 117.479 119.070 -0.832 0.000 2.467 299 H HA 0.490 5.075 4.556 0.047 0.000 0.331 299 H C -0.874 174.193 175.328 -0.435 0.000 1.120 299 H CA -0.150 55.280 56.048 -1.030 0.000 1.270 299 H CB 0.759 29.686 29.762 -1.391 0.000 1.466 299 H HN 0.325 nan 8.280 nan 0.000 0.504 300 S N 2.892 117.991 115.700 -1.002 0.000 2.533 300 S HA 0.217 4.717 4.470 0.050 0.000 0.271 300 S C 0.063 174.232 174.600 -0.719 0.000 1.143 300 S CA -0.911 56.839 58.200 -0.751 0.000 0.891 300 S CB 1.223 64.246 63.200 -0.295 0.000 1.105 300 S HN 0.850 nan 8.310 nan 0.000 0.468 301 K N 1.100 121.254 120.400 -0.411 0.000 2.432 301 K HA 0.065 4.415 4.320 0.050 0.000 0.196 301 K C 0.621 177.181 176.600 -0.066 0.000 1.038 301 K CA 0.986 57.189 56.287 -0.140 0.000 0.986 301 K CB -0.306 32.200 32.500 0.011 0.000 0.782 301 K HN 0.673 nan 8.250 nan 0.000 0.485 302 C N -1.515 117.737 119.300 -0.079 0.000 3.114 302 C HA 0.524 5.014 4.460 0.050 0.000 0.215 302 C C 0.874 175.837 174.990 -0.045 0.000 1.759 302 C CA -1.460 57.536 59.018 -0.037 0.000 1.455 302 C CB -0.618 27.111 27.740 -0.018 0.000 2.528 302 C HN 0.229 nan 8.230 nan 0.000 0.511 303 G N 2.074 110.842 108.800 -0.053 0.000 2.494 303 G HA2 0.420 4.409 3.960 0.050 0.000 0.270 303 G HA3 0.420 4.409 3.960 0.050 0.000 0.270 303 G C 0.562 175.462 174.900 -0.000 0.000 1.423 303 G CA 0.194 45.273 45.100 -0.036 0.000 1.055 303 G HN 0.641 nan 8.290 nan 0.000 0.536 304 N N -2.584 116.123 118.700 0.012 0.000 2.159 304 N HA 0.169 4.939 4.740 0.050 0.000 0.217 304 N C -0.364 175.148 175.510 0.004 0.000 1.223 304 N CA -0.330 52.725 53.050 0.009 0.000 0.896 304 N CB 0.163 38.650 38.487 -0.000 0.000 1.064 304 N HN 0.307 nan 8.380 nan 0.000 0.518 305 C N 0.161 119.482 119.300 0.036 0.000 2.707 305 C HA 0.647 5.137 4.460 0.050 0.000 0.313 305 C C -0.843 174.188 174.990 0.069 0.000 1.209 305 C CA -0.789 58.237 59.018 0.014 0.000 1.635 305 C CB 1.831 29.570 27.740 -0.001 0.000 2.206 305 C HN 0.460 nan 8.230 nan 0.000 0.485 306 Q N 0.841 120.647 119.800 0.010 0.000 2.347 306 Q HA 0.512 4.882 4.340 0.050 0.000 0.271 306 Q C -1.042 174.926 176.000 -0.054 0.000 1.064 306 Q CA -0.101 55.720 55.803 0.031 0.000 0.800 306 Q CB 1.833 30.592 28.738 0.036 0.000 1.304 306 Q HN 0.795 nan 8.270 nan 0.000 0.438 307 T N 3.837 118.357 114.554 -0.056 0.000 2.856 307 T HA 0.408 4.788 4.350 0.050 0.000 0.292 307 T C -0.626 174.016 174.700 -0.097 0.000 0.980 307 T CA -0.368 61.639 62.100 -0.155 0.000 1.091 307 T CB 0.575 69.332 68.868 -0.185 0.000 0.936 307 T HN 0.570 nan 8.240 nan 0.000 0.503 308 K N 1.971 122.298 120.400 -0.122 0.000 2.482 308 K HA 0.601 4.951 4.320 0.050 0.000 0.257 308 K C -1.254 175.280 176.600 -0.110 0.000 0.969 308 K CA -1.077 55.168 56.287 -0.070 0.000 0.842 308 K CB 1.591 34.089 32.500 -0.003 0.000 1.359 308 K HN 0.377 nan 8.250 nan 0.000 0.441 309 L N 2.556 123.730 121.223 -0.082 0.000 2.319 309 L HA 0.234 4.603 4.340 0.050 0.000 0.280 309 L C -1.008 175.869 176.870 0.011 0.000 1.099 309 L CA -0.390 54.385 54.840 -0.108 0.000 0.828 309 L CB 0.397 42.429 42.059 -0.046 0.000 1.150 309 L HN 0.791 nan 8.230 nan 0.000 0.442 310 H N 3.055 122.075 119.070 -0.083 0.000 2.800 310 H HA 0.268 4.854 4.556 0.050 0.000 0.322 310 H C -1.029 174.290 175.328 -0.014 0.000 0.979 310 H CA -0.924 55.110 56.048 -0.023 0.000 1.277 310 H CB 0.760 30.520 29.762 -0.004 0.000 1.484 310 H HN 0.578 nan 8.280 nan 0.000 0.512 311 D N 5.070 125.333 120.400 -0.229 0.000 2.175 311 D HA 0.211 4.881 4.640 0.050 0.000 0.248 311 D C -0.238 176.003 176.300 -0.099 0.000 1.047 311 D CA -0.551 53.377 54.000 -0.120 0.000 0.883 311 D CB 1.623 42.358 40.800 -0.108 0.000 1.180 311 D HN 0.467 nan 8.370 nan 0.000 0.438 312 I N 1.298 121.895 120.570 0.045 0.000 2.390 312 I HA 0.100 4.300 4.170 0.050 0.000 0.283 312 I C -0.204 175.939 176.117 0.043 0.000 1.016 312 I CA -0.726 60.599 61.300 0.042 0.000 1.151 312 I CB 1.027 39.067 38.000 0.067 0.000 1.293 312 I HN 0.411 nan 8.210 nan 0.000 0.458 313 D N 5.574 125.988 120.400 0.023 0.000 2.686 313 D HA -0.206 4.464 4.640 0.050 0.000 0.235 313 D C 1.126 177.454 176.300 0.045 0.000 1.160 313 D CA 1.690 55.709 54.000 0.031 0.000 0.645 313 D CB -0.633 40.183 40.800 0.026 0.000 1.039 313 D HN 1.104 nan 8.370 nan 0.000 0.423 314 G N -1.797 107.044 108.800 0.069 0.000 2.179 314 G HA2 -0.251 3.738 3.960 0.050 0.000 0.260 314 G HA3 -0.251 3.738 3.960 0.050 0.000 0.260 314 G C 0.326 175.259 174.900 0.055 0.000 0.977 314 G CA 0.184 45.358 45.100 0.122 0.000 0.641 314 G HN 0.914 nan 8.290 nan 0.000 0.533 315 V N 3.125 123.016 119.914 -0.038 0.000 2.347 315 V HA 0.510 4.660 4.120 0.050 0.000 0.280 315 V C -1.641 174.266 176.094 -0.311 0.000 1.021 315 V CA -1.597 60.603 62.300 -0.166 0.000 0.847 315 V CB 1.853 33.626 31.823 -0.084 0.000 0.990 315 V HN 0.209 nan 8.190 nan 0.000 0.444 316 P HA 0.317 nan 4.420 nan 0.000 0.280 316 P C -0.891 176.080 177.300 -0.548 0.000 1.244 316 P CA -0.077 62.635 63.100 -0.647 0.000 0.784 316 P CB 0.794 31.961 31.700 -0.889 0.000 0.913 317 H N 1.853 120.756 119.070 -0.278 0.000 2.622 317 H HA 0.401 4.986 4.556 0.049 0.000 0.363 317 H C -0.201 174.935 175.328 -0.320 0.000 1.151 317 H CA -0.853 55.064 56.048 -0.219 0.000 1.184 317 H CB 1.953 31.676 29.762 -0.065 0.000 1.643 317 H HN 0.295 nan 8.280 nan 0.000 0.531 318 L N 4.553 125.619 121.223 -0.263 0.000 2.264 318 L HA 0.411 4.781 4.340 0.050 0.000 0.289 318 L C 0.311 177.094 176.870 -0.146 0.000 1.044 318 L CA -0.523 54.102 54.840 -0.357 0.000 0.807 318 L CB 0.723 42.428 42.059 -0.590 0.000 1.192 318 L HN 0.423 nan 8.230 nan 0.000 0.425 319 I N 1.100 121.588 120.570 -0.135 0.000 2.785 319 I HA 0.548 4.748 4.170 0.050 0.000 0.302 319 I C -1.055 174.935 176.117 -0.211 0.000 1.069 319 I CA -0.935 60.299 61.300 -0.110 0.000 1.045 319 I CB 2.232 40.247 38.000 0.025 0.000 1.236 319 I HN 0.396 nan 8.210 nan 0.000 0.429 320 L N 5.349 126.387 121.223 -0.309 0.000 2.282 320 L HA 0.527 4.897 4.340 0.050 0.000 0.288 320 L C -0.533 176.142 176.870 -0.326 0.000 1.033 320 L CA -0.714 53.934 54.840 -0.320 0.000 0.807 320 L CB 1.558 43.409 42.059 -0.346 0.000 1.209 320 L HN 0.458 nan 8.230 nan 0.000 0.423 321 I N 2.420 122.875 120.570 -0.192 0.000 2.562 321 I HA 0.403 4.603 4.170 0.050 0.000 0.301 321 I C 0.515 176.572 176.117 -0.099 0.000 1.003 321 I CA -0.713 60.516 61.300 -0.118 0.000 1.127 321 I CB 1.909 39.891 38.000 -0.031 0.000 1.304 321 I HN 0.557 nan 8.210 nan 0.000 0.446 322 A N 3.585 126.361 122.820 -0.073 0.000 2.492 322 A HA 0.293 4.643 4.320 0.050 0.000 0.254 322 A C 1.063 178.647 177.584 0.000 0.000 1.091 322 A CA 0.150 52.161 52.037 -0.044 0.000 0.768 322 A CB 0.038 19.045 19.000 0.011 0.000 1.028 322 A HN 0.857 nan 8.150 nan 0.000 0.498 323 S N 1.949 117.652 115.700 0.004 0.000 2.558 323 S HA 0.191 4.691 4.470 0.050 0.000 0.217 323 S C 0.638 175.253 174.600 0.026 0.000 0.975 323 S CA 0.271 58.483 58.200 0.020 0.000 0.912 323 S CB -0.236 62.980 63.200 0.026 0.000 0.776 323 S HN 0.972 nan 8.310 nan 0.000 0.526 324 R N -0.713 119.805 120.500 0.028 0.000 2.733 324 R HA 0.519 4.889 4.340 0.050 0.000 0.272 324 R C -2.248 174.081 176.300 0.048 0.000 1.029 324 R CA -1.002 55.118 56.100 0.034 0.000 0.888 324 R CB -0.177 30.139 30.300 0.028 0.000 1.251 324 R HN -0.140 nan 8.270 nan 0.000 0.464 325 D N 0.896 121.327 120.400 0.052 0.000 2.455 325 D HA 0.218 4.888 4.640 0.050 0.000 0.241 325 D C -0.197 176.147 176.300 0.073 0.000 1.138 325 D CA 0.496 54.538 54.000 0.069 0.000 0.877 325 D CB 0.581 41.413 40.800 0.053 0.000 1.187 325 D HN 0.334 nan 8.370 nan 0.000 0.451 326 I N 1.385 122.024 120.570 0.114 0.000 2.436 326 I HA 0.421 4.621 4.170 0.050 0.000 0.289 326 I C 0.183 176.378 176.117 0.130 0.000 1.010 326 I CA -1.036 60.336 61.300 0.120 0.000 1.098 326 I CB 1.797 39.885 38.000 0.146 0.000 1.266 326 I HN 0.283 nan 8.210 nan 0.000 0.434 327 A N 4.655 127.527 122.820 0.085 0.000 2.340 327 A HA 0.753 5.103 4.320 0.050 0.000 0.268 327 A C 0.453 178.083 177.584 0.078 0.000 1.100 327 A CA -0.435 51.641 52.037 0.066 0.000 0.803 327 A CB 0.658 19.682 19.000 0.040 0.000 1.043 327 A HN 0.861 nan 8.150 nan 0.000 0.488 328 A N 0.600 123.454 122.820 0.057 0.000 2.567 328 A HA 0.453 4.803 4.320 0.050 0.000 0.240 328 A C 1.576 179.187 177.584 0.044 0.000 1.053 328 A CA 1.024 53.093 52.037 0.052 0.000 0.755 328 A CB -0.774 18.239 19.000 0.022 0.000 0.978 328 A HN 2.737 nan 8.150 nan 0.000 0.507 329 G N 1.487 110.316 108.800 0.049 0.000 2.232 329 G HA2 -0.178 3.811 3.960 0.050 0.000 0.226 329 G HA3 -0.178 3.811 3.960 0.050 0.000 0.226 329 G C 0.085 175.005 174.900 0.032 0.000 0.996 329 G CA 0.267 45.388 45.100 0.034 0.000 0.626 329 G HN 0.845 nan 8.290 nan 0.000 0.509 330 E N 1.184 121.409 120.200 0.042 0.000 2.354 330 E HA 0.336 4.716 4.350 0.050 0.000 0.269 330 E C 0.199 176.814 176.600 0.025 0.000 1.036 330 E CA -0.362 56.056 56.400 0.030 0.000 0.876 330 E CB 1.057 30.778 29.700 0.035 0.000 1.009 330 E HN 0.456 nan 8.360 nan 0.000 0.416 331 E N 3.118 123.324 120.200 0.009 0.000 2.376 331 E HA 0.031 4.411 4.350 0.050 0.000 0.266 331 E C -0.610 175.988 176.600 -0.003 0.000 1.009 331 E CA -0.298 56.102 56.400 0.001 0.000 0.902 331 E CB 0.528 30.220 29.700 -0.013 0.000 0.972 331 E HN 0.338 nan 8.360 nan 0.000 0.439 332 L N 5.726 126.947 121.223 -0.004 0.000 2.380 332 L HA 0.273 4.643 4.340 0.050 0.000 0.273 332 L C -0.121 176.769 176.870 0.035 0.000 1.138 332 L CA -0.008 54.828 54.840 -0.006 0.000 0.832 332 L CB 0.198 42.238 42.059 -0.032 0.000 1.124 332 L HN 0.471 nan 8.230 nan 0.000 0.454 333 L N 4.103 125.356 121.223 0.050 0.000 2.472 333 L HA 0.595 4.965 4.340 0.050 0.000 0.260 333 L C -0.801 176.154 176.870 0.142 0.000 0.963 333 L CA -0.589 54.270 54.840 0.032 0.000 0.829 333 L CB 2.166 44.182 42.059 -0.072 0.000 1.348 333 L HN 0.490 nan 8.230 nan 0.000 0.408 334 F N -1.305 118.647 119.950 0.003 0.000 2.664 334 F HA 0.606 5.162 4.527 0.049 0.000 0.317 334 F C -0.854 174.956 175.800 0.018 0.000 1.108 334 F CA -1.068 56.952 58.000 0.033 0.000 0.957 334 F CB 1.196 40.265 39.000 0.115 0.000 1.365 334 F HN 0.275 nan 8.300 nan 0.000 0.475 335 D N 1.217 121.718 120.400 0.168 0.000 2.336 335 D HA 0.128 4.798 4.640 0.050 0.000 0.249 335 D C 0.547 177.073 176.300 0.376 0.000 1.213 335 D CA -0.036 54.018 54.000 0.091 0.000 0.870 335 D CB 0.312 41.197 40.800 0.141 0.000 1.076 335 D HN 0.511 nan 8.370 nan 0.000 0.483 336 Y N 2.577 123.002 120.300 0.207 0.000 2.403 336 Y HA 0.000 4.573 4.550 0.037 0.000 0.291 336 Y C 2.296 178.205 175.900 0.015 0.000 1.143 336 Y CA 1.026 59.117 58.100 -0.015 0.000 1.257 336 Y CB -0.556 37.834 38.460 -0.117 0.000 0.984 336 Y HN 0.719 nan 8.280 nan 0.000 0.550 337 G N -0.170 108.784 108.800 0.256 0.000 2.159 337 G HA2 -0.272 3.718 3.960 0.050 0.000 0.256 337 G HA3 -0.272 3.718 3.960 0.050 0.000 0.256 337 G C -0.119 174.830 174.900 0.081 0.000 0.977 337 G CA 0.293 45.492 45.100 0.166 0.000 0.652 337 G HN 0.371 nan 8.290 nan 0.000 0.531 338 D N 0.102 120.518 120.400 0.026 0.000 2.347 338 D HA 0.468 5.138 4.640 0.050 0.000 0.235 338 D C 1.468 177.727 176.300 -0.068 0.000 1.149 338 D CA -0.676 53.300 54.000 -0.039 0.000 0.850 338 D CB 0.452 41.200 40.800 -0.087 0.000 1.061 338 D HN 0.131 nan 8.370 nan 0.000 0.487 339 R N 1.835 122.308 120.500 -0.046 0.000 2.362 339 R HA 0.080 4.450 4.340 0.050 0.000 0.227 339 R C 0.621 176.882 176.300 -0.065 0.000 0.905 339 R CA -0.233 55.837 56.100 -0.051 0.000 1.067 339 R CB -0.411 29.876 30.300 -0.022 0.000 1.078 339 R HN 0.270 nan 8.270 nan 0.000 0.516 340 S N 1.293 116.950 115.700 -0.072 0.000 2.533 340 S HA 0.022 4.522 4.470 0.050 0.000 0.282 340 S C 1.379 175.931 174.600 -0.081 0.000 1.304 340 S CA -0.289 57.870 58.200 -0.068 0.000 1.063 340 S CB 1.199 64.361 63.200 -0.064 0.000 0.881 340 S HN 0.125 nan 8.310 nan 0.000 0.493 341 K N 4.900 125.258 120.400 -0.070 0.000 2.032 341 K HA -0.056 4.294 4.320 0.050 0.000 0.209 341 K C 2.089 178.640 176.600 -0.081 0.000 1.048 341 K CA 2.092 58.334 56.287 -0.075 0.000 0.927 341 K CB -0.870 31.594 32.500 -0.059 0.000 0.712 341 K HN 0.726 nan 8.250 nan 0.000 0.441 342 A N -0.240 122.540 122.820 -0.067 0.000 1.933 342 A HA -0.114 4.236 4.320 0.050 0.000 0.218 342 A C 2.257 179.798 177.584 -0.071 0.000 1.175 342 A CA 2.058 54.056 52.037 -0.064 0.000 0.628 342 A CB -0.743 18.230 19.000 -0.045 0.000 0.814 342 A HN 0.366 nan 8.150 nan 0.000 0.444 343 S N -0.182 115.480 115.700 -0.064 0.000 2.355 343 S HA -0.088 4.412 4.470 0.050 0.000 0.222 343 S C 1.796 176.324 174.600 -0.120 0.000 1.031 343 S CA 1.438 59.616 58.200 -0.038 0.000 0.993 343 S CB -0.457 62.696 63.200 -0.079 0.000 0.859 343 S HN 0.547 nan 8.310 nan 0.000 0.453 344 I N 1.252 121.716 120.570 -0.177 0.000 2.286 344 I HA -0.181 4.019 4.170 0.050 0.000 0.248 344 I C 2.630 178.612 176.117 -0.225 0.000 1.115 344 I CA 1.252 62.408 61.300 -0.241 0.000 1.392 344 I CB -0.273 37.606 38.000 -0.202 0.000 1.065 344 I HN 0.269 nan 8.210 nan 0.000 0.418 345 E N 1.462 121.558 120.200 -0.173 0.000 2.072 345 E HA -0.192 4.188 4.350 0.050 0.000 0.191 345 E C 2.119 178.592 176.600 -0.212 0.000 0.985 345 E CA 1.627 57.932 56.400 -0.159 0.000 0.801 345 E CB -0.112 29.517 29.700 -0.118 0.000 0.750 345 E HN 0.415 nan 8.360 nan 0.000 0.452 346 A N -0.409 122.246 122.820 -0.275 0.000 2.014 346 A HA -0.053 4.296 4.320 0.050 0.000 0.218 346 A C 0.416 177.540 177.584 -0.767 0.000 1.163 346 A CA 0.972 52.719 52.037 -0.483 0.000 0.652 346 A CB -0.151 18.535 19.000 -0.525 0.000 0.808 346 A HN 0.357 nan 8.150 nan 0.000 0.449 347 H N -1.656 117.202 119.070 -0.354 0.000 2.429 347 H HA 0.211 4.794 4.556 0.044 0.000 0.231 347 H C -2.386 172.387 175.328 -0.925 0.000 1.416 347 H CA -1.481 54.146 56.048 -0.703 0.000 1.443 347 H CB 0.652 29.841 29.762 -0.954 0.000 1.591 347 H HN 0.223 nan 8.280 nan 0.000 0.507 348 P HA -0.142 nan 4.420 nan 0.000 0.222 348 P C 1.856 179.013 177.300 -0.237 0.000 1.147 348 P CA 0.896 63.825 63.100 -0.285 0.000 0.790 348 P CB -0.117 31.517 31.700 -0.111 0.000 0.780 349 W N -0.752 120.531 121.300 -0.027 0.000 2.468 349 W HA -0.050 4.652 4.660 0.071 0.000 0.262 349 W C 1.009 177.489 176.519 -0.066 0.000 1.241 349 W CA 0.214 57.545 57.345 -0.023 0.000 1.232 349 W CB -1.716 27.732 29.460 -0.021 0.000 1.124 349 W HN -0.042 nan 8.180 nan 0.000 0.597 350 L N 1.388 122.265 121.223 -0.576 0.000 2.265 350 L HA -0.153 4.217 4.340 0.050 0.000 0.215 350 L C 2.563 179.317 176.870 -0.193 0.000 1.117 350 L CA 1.401 55.898 54.840 -0.571 0.000 0.782 350 L CB -0.517 41.096 42.059 -0.744 0.000 0.914 350 L HN -0.075 nan 8.230 nan 0.000 0.441 351 K N -1.457 118.811 120.400 -0.221 0.000 2.288 351 K HA -0.023 4.327 4.320 0.050 0.000 0.201 351 K C 0.368 176.731 176.600 -0.395 0.000 1.048 351 K CA 0.577 56.666 56.287 -0.329 0.000 0.956 351 K CB 0.083 32.279 32.500 -0.507 0.000 0.746 351 K HN 0.318 nan 8.250 nan 0.000 0.461 352 H N 0.000 119.133 119.070 0.106 0.000 2.539 352 H HA 0.000 4.585 4.556 0.048 0.000 0.296 352 H CA 0.000 56.093 56.048 0.075 0.000 1.023 352 H CB 0.000 29.791 29.762 0.049 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496