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 3ljw_1_A DATA FIRST_RESID 176 DATA SEQUENCE GSSPAYLKEI LEQLLEAIVV ATNPSGRLIS ELFQKLPSKV QYPDYYAIIK DATA SEQUENCE EPIDLKTIAQ RIQNGSYKSI HAMAKDIDLL AKNAKTYNEP GSQVFKDANS DATA SEQUENCE IKKIFYMKKA EIEHHEMA 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 176 G HA2 0.000 nan 3.960 nan 0.000 0.244 176 G HA3 0.000 4.085 3.960 0.208 0.000 0.244 176 G C 0.000 174.889 174.900 -0.019 0.000 0.946 176 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 177 S N 0.652 116.360 115.700 0.014 0.000 2.537 177 S HA 0.420 5.015 4.470 0.208 0.000 0.286 177 S C 1.261 175.909 174.600 0.080 0.000 1.299 177 S CA 0.248 58.484 58.200 0.059 0.000 1.067 177 S CB 0.768 64.100 63.200 0.220 0.000 0.864 177 S HN 1.457 nan 8.310 nan 0.000 0.494 178 S N 3.678 119.429 115.700 0.085 0.000 2.589 178 S HA 0.194 4.789 4.470 0.208 0.000 0.265 178 S C -1.956 172.712 174.600 0.114 0.000 1.342 178 S CA -1.036 57.215 58.200 0.085 0.000 1.005 178 S CB -0.022 63.225 63.200 0.078 0.000 0.909 178 S HN 0.357 nan 8.310 nan 0.000 0.555 179 P HA -0.038 nan 4.420 nan 0.000 0.216 179 P C 1.552 178.902 177.300 0.083 0.000 1.150 179 P CA 1.866 65.013 63.100 0.078 0.000 0.837 179 P CB -0.261 31.473 31.700 0.056 0.000 0.786 180 A N -1.699 121.173 122.820 0.086 0.000 1.930 180 A HA -0.214 4.231 4.320 0.208 0.000 0.217 180 A C 2.270 179.909 177.584 0.092 0.000 1.175 180 A CA 1.314 53.397 52.037 0.077 0.000 0.627 180 A CB -1.792 17.252 19.000 0.073 0.000 0.815 180 A HN 0.159 nan 8.150 nan 0.000 0.443 181 Y N -0.224 120.089 120.300 0.022 0.000 2.163 181 Y HA -0.113 4.562 4.550 0.208 0.000 0.288 181 Y C 2.033 177.947 175.900 0.024 0.000 1.136 181 Y CA 1.688 59.801 58.100 0.021 0.000 1.147 181 Y CB -0.248 38.222 38.460 0.018 0.000 0.987 181 Y HN 0.252 nan 8.280 nan 0.000 0.509 182 L N 1.234 122.538 121.223 0.135 0.000 2.042 182 L HA -0.207 4.258 4.340 0.208 0.000 0.210 182 L C 2.414 179.277 176.870 -0.011 0.000 1.076 182 L CA 2.187 57.064 54.840 0.061 0.000 0.749 182 L CB -0.949 41.175 42.059 0.108 0.000 0.893 182 L HN 0.250 nan 8.230 nan 0.000 0.432 183 K N -0.682 119.723 120.400 0.009 0.000 2.063 183 K HA -0.278 4.167 4.320 0.208 0.000 0.208 183 K C 2.114 178.688 176.600 -0.044 0.000 1.048 183 K CA 1.688 57.979 56.287 0.006 0.000 0.928 183 K CB -0.149 32.364 32.500 0.022 0.000 0.713 183 K HN 0.400 nan 8.250 nan 0.000 0.442 184 E N 0.976 121.114 120.200 -0.104 0.000 2.077 184 E HA -0.180 4.295 4.350 0.208 0.000 0.193 184 E C 1.784 178.282 176.600 -0.170 0.000 0.989 184 E CA 1.445 57.757 56.400 -0.147 0.000 0.800 184 E CB -0.133 29.435 29.700 -0.219 0.000 0.746 184 E HN 0.287 nan 8.360 nan 0.000 0.452 185 I N 0.644 121.076 120.570 -0.231 0.000 2.179 185 I HA -0.237 4.057 4.170 0.208 0.000 0.242 185 I C 2.416 178.473 176.117 -0.100 0.000 1.088 185 I CA 1.126 62.317 61.300 -0.181 0.000 1.357 185 I CB -1.165 36.732 38.000 -0.171 0.000 1.051 185 I HN 0.241 nan 8.210 nan 0.000 0.409 186 L N 0.157 121.342 121.223 -0.063 0.000 2.093 186 L HA -0.176 4.288 4.340 0.208 0.000 0.208 186 L C 2.443 179.305 176.870 -0.015 0.000 1.085 186 L CA 1.200 56.022 54.840 -0.029 0.000 0.755 186 L CB -0.614 41.447 42.059 0.003 0.000 0.904 186 L HN 0.272 nan 8.230 nan 0.000 0.435 187 E N -0.078 120.109 120.200 -0.022 0.000 2.110 187 E HA -0.246 4.229 4.350 0.208 0.000 0.193 187 E C 2.255 178.838 176.600 -0.028 0.000 0.988 187 E CA 0.997 57.388 56.400 -0.015 0.000 0.804 187 E CB -0.031 29.657 29.700 -0.020 0.000 0.745 187 E HN 0.538 nan 8.360 nan 0.000 0.458 188 Q N 0.346 120.115 119.800 -0.053 0.000 2.084 188 Q HA -0.151 4.314 4.340 0.208 0.000 0.202 188 Q C 2.296 178.263 176.000 -0.055 0.000 0.978 188 Q CA 1.051 56.818 55.803 -0.060 0.000 0.844 188 Q CB -0.052 28.635 28.738 -0.085 0.000 0.898 188 Q HN 0.290 nan 8.270 nan 0.000 0.426 189 L N -0.083 121.107 121.223 -0.055 0.000 2.017 189 L HA -0.202 4.263 4.340 0.208 0.000 0.208 189 L C 2.318 179.212 176.870 0.040 0.000 1.073 189 L CA 0.586 55.403 54.840 -0.038 0.000 0.745 189 L CB -0.396 41.651 42.059 -0.020 0.000 0.894 189 L HN 0.260 nan 8.230 nan 0.000 0.432 190 L N 0.112 121.356 121.223 0.036 0.000 2.046 190 L HA -0.204 4.260 4.340 0.208 0.000 0.208 190 L C 2.443 179.320 176.870 0.012 0.000 1.077 190 L CA 1.756 56.614 54.840 0.030 0.000 0.747 190 L CB -0.470 41.603 42.059 0.024 0.000 0.896 190 L HN 0.192 nan 8.230 nan 0.000 0.432 191 E N -0.186 120.014 120.200 -0.001 0.000 2.110 191 E HA -0.179 4.296 4.350 0.208 0.000 0.193 191 E C 2.123 178.717 176.600 -0.010 0.000 0.988 191 E CA 1.427 57.823 56.400 -0.007 0.000 0.804 191 E CB -0.338 29.353 29.700 -0.015 0.000 0.745 191 E HN 0.549 nan 8.360 nan 0.000 0.458 192 A N 0.419 123.230 122.820 -0.016 0.000 1.908 192 A HA -0.171 4.274 4.320 0.208 0.000 0.218 192 A C 2.315 179.893 177.584 -0.011 0.000 1.181 192 A CA 1.590 53.615 52.037 -0.021 0.000 0.627 192 A CB -0.700 18.277 19.000 -0.038 0.000 0.818 192 A HN 0.364 nan 8.150 nan 0.000 0.445 193 I N 0.079 120.650 120.570 0.001 0.000 2.202 193 I HA -0.207 4.087 4.170 0.208 0.000 0.242 193 I C 2.406 178.514 176.117 -0.015 0.000 1.091 193 I CA 1.650 62.944 61.300 -0.010 0.000 1.368 193 I CB -0.210 37.782 38.000 -0.013 0.000 1.058 193 I HN 0.340 nan 8.210 nan 0.000 0.410 194 V N -0.943 118.968 119.914 -0.004 0.000 3.129 194 V HA -0.027 4.218 4.120 0.208 0.000 0.259 194 V C 2.000 178.097 176.094 0.005 0.000 1.116 194 V CA 1.088 63.391 62.300 0.004 0.000 1.127 194 V CB -0.503 31.326 31.823 0.010 0.000 0.742 194 V HN 0.366 nan 8.190 nan 0.000 0.474 195 V N -1.750 118.163 119.914 -0.001 0.000 3.590 195 V HA 0.593 4.838 4.120 0.208 0.000 0.265 195 V C 1.372 177.466 176.094 -0.000 0.000 1.239 195 V CA 0.034 62.334 62.300 -0.000 0.000 1.117 195 V CB -0.956 30.865 31.823 -0.005 0.000 0.818 195 V HN 0.565 nan 8.190 nan 0.000 0.451 196 A N 2.086 124.905 122.820 -0.003 0.000 2.477 196 A HA 0.559 5.004 4.320 0.208 0.000 0.246 196 A C 0.668 178.255 177.584 0.005 0.000 1.078 196 A CA 0.755 52.790 52.037 -0.003 0.000 0.770 196 A CB -0.256 18.738 19.000 -0.010 0.000 1.011 196 A HN 0.869 nan 8.150 nan 0.000 0.494 197 T N 0.724 115.282 114.554 0.007 0.000 2.908 197 T HA 0.536 5.011 4.350 0.208 0.000 0.290 197 T C -0.192 174.518 174.700 0.015 0.000 1.034 197 T CA -0.908 61.200 62.100 0.014 0.000 1.010 197 T CB 0.949 69.824 68.868 0.012 0.000 1.068 197 T HN 0.649 nan 8.240 nan 0.000 0.481 198 N N 1.740 120.454 118.700 0.022 0.000 2.408 198 N HA 0.303 5.167 4.740 0.208 0.000 0.260 198 N C -1.681 173.840 175.510 0.019 0.000 1.242 198 N CA -1.899 51.166 53.050 0.024 0.000 0.959 198 N CB 0.623 39.130 38.487 0.033 0.000 1.201 198 N HN 0.412 nan 8.380 nan 0.000 0.511 199 P HA -0.210 nan 4.420 nan 0.000 0.217 199 P C 1.030 178.338 177.300 0.015 0.000 1.148 199 P CA 1.262 64.370 63.100 0.014 0.000 0.828 199 P CB 0.037 31.746 31.700 0.015 0.000 0.783 200 S N -1.923 113.788 115.700 0.018 0.000 2.474 200 S HA 0.062 4.657 4.470 0.208 0.000 0.235 200 S C 1.766 176.375 174.600 0.016 0.000 0.997 200 S CA 1.017 59.228 58.200 0.017 0.000 0.949 200 S CB -1.325 61.887 63.200 0.021 0.000 0.766 200 S HN 0.324 nan 8.310 nan 0.000 0.517 201 G N 0.909 109.719 108.800 0.016 0.000 2.176 201 G HA2 -0.280 3.804 3.960 0.208 0.000 0.232 201 G HA3 -0.280 3.804 3.960 0.208 0.000 0.232 201 G C 0.109 175.020 174.900 0.019 0.000 0.986 201 G CA 0.036 45.145 45.100 0.015 0.000 0.643 201 G HN 0.745 nan 8.290 nan 0.000 0.522 202 R N 0.390 120.904 120.500 0.024 0.000 2.490 202 R HA 0.548 5.013 4.340 0.208 0.000 0.280 202 R C 0.676 176.997 176.300 0.034 0.000 1.077 202 R CA -0.601 55.517 56.100 0.029 0.000 1.065 202 R CB 0.148 30.470 30.300 0.035 0.000 1.003 202 R HN 0.220 nan 8.270 nan 0.000 0.470 203 L N 6.274 127.519 121.223 0.036 0.000 2.418 203 L HA 0.023 4.487 4.340 0.208 0.000 0.274 203 L C 1.531 178.439 176.870 0.063 0.000 1.135 203 L CA 0.004 54.868 54.840 0.041 0.000 0.870 203 L CB 0.717 42.800 42.059 0.039 0.000 1.154 203 L HN 0.811 nan 8.230 nan 0.000 0.462 204 I N 1.529 122.131 120.570 0.053 0.000 2.361 204 I HA -0.272 4.022 4.170 0.208 0.000 0.251 204 I C 2.283 178.476 176.117 0.126 0.000 1.133 204 I CA 1.480 62.821 61.300 0.069 0.000 1.413 204 I CB -0.118 37.886 38.000 0.006 0.000 1.073 204 I HN 0.821 nan 8.210 nan 0.000 0.424 205 S N -0.342 115.416 115.700 0.096 0.000 2.562 205 S HA -0.102 4.493 4.470 0.208 0.000 0.221 205 S C 1.708 176.451 174.600 0.240 0.000 0.975 205 S CA 0.403 58.693 58.200 0.150 0.000 0.918 205 S CB -0.222 63.012 63.200 0.057 0.000 0.772 205 S HN 0.511 nan 8.310 nan 0.000 0.531 206 E N 1.696 121.997 120.200 0.167 0.000 2.049 206 E HA -0.169 4.306 4.350 0.208 0.000 0.198 206 E C 1.499 178.131 176.600 0.053 0.000 1.007 206 E CA 1.517 57.972 56.400 0.092 0.000 0.809 206 E CB -0.280 29.455 29.700 0.058 0.000 0.749 206 E HN 0.618 nan 8.360 nan 0.000 0.450 207 L N 0.020 121.251 121.223 0.013 0.000 2.599 207 L HA 0.033 4.498 4.340 0.208 0.000 0.230 207 L C 0.954 177.576 176.870 -0.413 0.000 1.141 207 L CA -0.070 54.631 54.840 -0.232 0.000 0.877 207 L CB 0.089 41.934 42.059 -0.356 0.000 1.009 207 L HN 0.159 nan 8.230 nan 0.000 0.447 208 F N -1.507 118.412 119.950 -0.052 0.000 2.678 208 F HA 0.096 4.740 4.527 0.195 0.000 0.305 208 F C 2.328 178.098 175.800 -0.050 0.000 1.090 208 F CA -0.132 57.834 58.000 -0.056 0.000 1.272 208 F CB 0.063 39.038 39.000 -0.042 0.000 1.060 208 F HN -0.024 nan 8.300 nan 0.000 0.576 209 Q N 1.177 121.036 119.800 0.099 0.000 2.046 209 Q HA -0.030 4.434 4.340 0.208 0.000 0.200 209 Q C 1.107 177.116 176.000 0.014 0.000 0.975 209 Q CA 1.421 57.256 55.803 0.053 0.000 0.836 209 Q CB -0.395 28.363 28.738 0.035 0.000 0.896 209 Q HN 0.394 nan 8.270 nan 0.000 0.428 210 K N 0.454 120.838 120.400 -0.027 0.000 2.378 210 K HA 0.519 4.964 4.320 0.208 0.000 0.252 210 K C -0.476 176.062 176.600 -0.104 0.000 0.931 210 K CA -0.527 55.733 56.287 -0.045 0.000 0.794 210 K CB 0.777 33.254 32.500 -0.038 0.000 1.181 210 K HN 0.076 nan 8.250 nan 0.000 0.425 211 L N 2.447 123.615 121.223 -0.091 0.000 2.499 211 L HA 0.172 4.637 4.340 0.208 0.000 0.281 211 L C -1.700 175.036 176.870 -0.224 0.000 1.234 211 L CA -1.409 53.328 54.840 -0.173 0.000 0.839 211 L CB 0.522 42.563 42.059 -0.030 0.000 1.104 211 L HN 0.593 nan 8.230 nan 0.000 0.500 212 P HA -0.023 nan 4.420 nan 0.000 0.267 212 P C -0.539 176.760 177.300 -0.002 0.000 1.200 212 P CA -0.170 62.681 63.100 -0.414 0.000 0.772 212 P CB 0.600 31.724 31.700 -0.959 0.000 0.855 213 S N 1.838 117.609 115.700 0.119 0.000 2.563 213 S HA 0.132 4.727 4.470 0.208 0.000 0.294 213 S C 1.661 176.392 174.600 0.218 0.000 1.279 213 S CA 0.440 58.730 58.200 0.150 0.000 1.069 213 S CB -0.023 63.260 63.200 0.138 0.000 0.828 213 S HN 0.489 nan 8.310 nan 0.000 0.497 214 K N 4.276 124.708 120.400 0.054 0.000 2.148 214 K HA -0.003 4.441 4.320 0.208 0.000 0.204 214 K C 2.071 178.684 176.600 0.023 0.000 1.050 214 K CA 1.904 58.159 56.287 -0.054 0.000 0.942 214 K CB -1.143 31.169 32.500 -0.313 0.000 0.724 214 K HN 0.686 nan 8.250 nan 0.000 0.446 215 V N 1.239 121.156 119.914 0.006 0.000 2.358 215 V HA -0.223 4.021 4.120 0.208 0.000 0.246 215 V C 2.509 178.585 176.094 -0.030 0.000 1.047 215 V CA 1.549 63.842 62.300 -0.011 0.000 1.035 215 V CB -0.172 31.639 31.823 -0.021 0.000 0.658 215 V HN 0.601 nan 8.190 nan 0.000 0.452 216 Q N -1.353 118.423 119.800 -0.039 0.000 2.331 216 Q HA 0.037 4.502 4.340 0.208 0.000 0.203 216 Q C 0.176 175.867 176.000 -0.516 0.000 0.944 216 Q CA 0.895 56.541 55.803 -0.262 0.000 0.892 216 Q CB 0.266 28.837 28.738 -0.278 0.000 0.983 216 Q HN 0.773 nan 8.270 nan 0.000 0.482 217 Y N 0.086 120.433 120.300 0.078 0.000 2.473 217 Y HA 0.224 4.900 4.550 0.211 0.000 0.345 217 Y C -1.606 174.427 175.900 0.222 0.000 0.932 217 Y CA -1.789 56.376 58.100 0.109 0.000 1.124 217 Y CB 1.034 39.482 38.460 -0.019 0.000 1.162 217 Y HN 0.039 nan 8.280 nan 0.000 0.629 218 P HA -0.177 nan 4.420 nan 0.000 0.220 218 P C 0.903 178.365 177.300 0.270 0.000 1.148 218 P CA 1.686 64.938 63.100 0.253 0.000 0.803 218 P CB 0.403 32.178 31.700 0.125 0.000 0.782 219 D N -0.675 119.877 120.400 0.253 0.000 2.144 219 D HA -0.245 4.520 4.640 0.208 0.000 0.199 219 D C 2.112 178.558 176.300 0.244 0.000 0.984 219 D CA 0.995 55.146 54.000 0.251 0.000 0.834 219 D CB -1.466 39.511 40.800 0.295 0.000 0.955 219 D HN 0.186 nan 8.370 nan 0.000 0.465 220 Y N 0.700 121.015 120.300 0.024 0.000 2.128 220 Y HA -0.281 4.394 4.550 0.209 0.000 0.284 220 Y C 1.962 177.664 175.900 -0.330 0.000 1.154 220 Y CA 1.765 59.630 58.100 -0.392 0.000 1.149 220 Y CB -0.493 37.471 38.460 -0.828 0.000 0.976 220 Y HN -0.114 nan 8.280 nan 0.000 0.505 221 Y N -0.961 119.429 120.300 0.151 0.000 2.457 221 Y HA 0.013 4.693 4.550 0.216 0.000 0.292 221 Y C 2.419 178.333 175.900 0.024 0.000 1.125 221 Y CA 0.612 58.763 58.100 0.085 0.000 1.254 221 Y CB -0.583 37.943 38.460 0.110 0.000 1.012 221 Y HN 0.216 nan 8.280 nan 0.000 0.555 222 A N -0.228 122.677 122.820 0.142 0.000 2.014 222 A HA -0.045 4.400 4.320 0.208 0.000 0.218 222 A C 2.009 179.609 177.584 0.026 0.000 1.163 222 A CA 1.329 53.416 52.037 0.085 0.000 0.652 222 A CB -0.604 18.451 19.000 0.092 0.000 0.808 222 A HN 0.488 nan 8.150 nan 0.000 0.449 223 I N -0.586 119.968 120.570 -0.025 0.000 2.927 223 I HA 0.090 4.384 4.170 0.208 0.000 0.268 223 I C -0.181 175.854 176.117 -0.137 0.000 1.153 223 I CA 0.248 61.514 61.300 -0.056 0.000 1.459 223 I CB 0.228 38.224 38.000 -0.006 0.000 1.149 223 I HN 0.055 nan 8.210 nan 0.000 0.443 224 I N 2.017 122.422 120.570 -0.274 0.000 2.312 224 I HA 0.165 4.459 4.170 0.208 0.000 0.290 224 I C 1.373 177.401 176.117 -0.148 0.000 1.008 224 I CA -0.067 61.045 61.300 -0.313 0.000 1.226 224 I CB 0.968 38.547 38.000 -0.702 0.000 1.371 224 I HN 0.063 nan 8.210 nan 0.000 0.468 225 K N 5.158 125.510 120.400 -0.079 0.000 2.062 225 K HA -0.028 4.417 4.320 0.208 0.000 0.205 225 K C 1.007 177.609 176.600 0.003 0.000 1.051 225 K CA 1.157 57.431 56.287 -0.022 0.000 0.941 225 K CB 0.026 32.517 32.500 -0.015 0.000 0.719 225 K HN 0.686 nan 8.250 nan 0.000 0.440 226 E N 0.857 121.054 120.200 -0.006 0.000 2.873 226 E HA 0.253 4.727 4.350 0.208 0.000 0.232 226 E C -2.895 173.723 176.600 0.030 0.000 1.123 226 E CA -2.381 54.031 56.400 0.021 0.000 0.809 226 E CB 1.303 31.012 29.700 0.015 0.000 1.366 226 E HN 0.155 nan 8.360 nan 0.000 0.400 227 P HA 0.165 nan 4.420 nan 0.000 0.269 227 P C -0.704 176.651 177.300 0.091 0.000 1.209 227 P CA 0.087 63.252 63.100 0.109 0.000 0.776 227 P CB 0.771 32.598 31.700 0.213 0.000 0.876 228 I N 1.613 122.232 120.570 0.082 0.000 2.841 228 I HA 0.392 4.687 4.170 0.208 0.000 0.298 228 I C -1.584 174.568 176.117 0.059 0.000 1.304 228 I CA -0.669 60.667 61.300 0.059 0.000 1.019 228 I CB 2.256 40.281 38.000 0.041 0.000 1.282 228 I HN 0.379 nan 8.210 nan 0.000 0.432 229 D N 5.159 125.587 120.400 0.047 0.000 2.614 229 D HA 0.321 5.086 4.640 0.208 0.000 0.264 229 D C 0.297 176.626 176.300 0.048 0.000 1.092 229 D CA -0.686 53.345 54.000 0.051 0.000 1.071 229 D CB 1.195 42.008 40.800 0.021 0.000 1.443 229 D HN 0.426 nan 8.370 nan 0.000 0.528 230 L N -0.430 120.828 121.223 0.058 0.000 2.217 230 L HA -0.008 4.457 4.340 0.208 0.000 0.211 230 L C 2.422 179.312 176.870 0.034 0.000 1.107 230 L CA 0.827 55.691 54.840 0.040 0.000 0.783 230 L CB -0.338 41.748 42.059 0.045 0.000 0.919 230 L HN 0.492 nan 8.230 nan 0.000 0.442 231 K N 0.013 120.430 120.400 0.028 0.000 2.063 231 K HA -0.185 4.259 4.320 0.208 0.000 0.208 231 K C 1.979 178.590 176.600 0.018 0.000 1.048 231 K CA 1.935 58.234 56.287 0.019 0.000 0.928 231 K CB -0.043 32.464 32.500 0.011 0.000 0.713 231 K HN 0.180 nan 8.250 nan 0.000 0.442 232 T N 1.456 116.021 114.554 0.019 0.000 2.777 232 T HA -0.073 4.402 4.350 0.208 0.000 0.266 232 T C 1.842 176.553 174.700 0.018 0.000 1.040 232 T CA 1.420 63.526 62.100 0.010 0.000 1.141 232 T CB -0.120 68.756 68.868 0.013 0.000 0.868 232 T HN 0.193 nan 8.240 nan 0.000 0.444 233 I N 1.338 121.941 120.570 0.055 0.000 2.226 233 I HA -0.185 4.110 4.170 0.208 0.000 0.245 233 I C 2.913 179.110 176.117 0.133 0.000 1.100 233 I CA 1.102 62.480 61.300 0.131 0.000 1.374 233 I CB -0.473 37.586 38.000 0.099 0.000 1.057 233 I HN 0.191 nan 8.210 nan 0.000 0.413 234 A N 0.434 123.297 122.820 0.071 0.000 1.902 234 A HA -0.292 4.153 4.320 0.208 0.000 0.217 234 A C 2.483 180.090 177.584 0.039 0.000 1.181 234 A CA 2.370 54.441 52.037 0.058 0.000 0.623 234 A CB -1.173 17.847 19.000 0.034 0.000 0.818 234 A HN 0.473 nan 8.150 nan 0.000 0.443 235 Q N -0.225 119.583 119.800 0.014 0.000 2.084 235 Q HA -0.204 4.261 4.340 0.208 0.000 0.202 235 Q C 2.219 178.194 176.000 -0.042 0.000 0.978 235 Q CA 1.857 57.653 55.803 -0.012 0.000 0.844 235 Q CB -0.713 28.012 28.738 -0.021 0.000 0.898 235 Q HN 0.814 nan 8.270 nan 0.000 0.426 236 R N -0.345 120.105 120.500 -0.083 0.000 2.081 236 R HA 0.037 4.502 4.340 0.208 0.000 0.235 236 R C 2.436 178.666 176.300 -0.116 0.000 1.131 236 R CA 1.473 57.429 56.100 -0.239 0.000 0.960 236 R CB -0.475 29.460 30.300 -0.608 0.000 0.856 236 R HN 0.597 nan 8.270 nan 0.000 0.436 237 I N 0.731 121.350 120.570 0.081 0.000 2.179 237 I HA -0.312 3.983 4.170 0.208 0.000 0.242 237 I C 3.173 179.327 176.117 0.063 0.000 1.088 237 I CA 1.924 63.317 61.300 0.154 0.000 1.357 237 I CB -0.691 37.404 38.000 0.158 0.000 1.051 237 I HN 0.331 nan 8.210 nan 0.000 0.409 238 Q N 0.505 120.323 119.800 0.031 0.000 2.167 238 Q HA -0.193 4.272 4.340 0.208 0.000 0.202 238 Q C 1.793 177.794 176.000 0.003 0.000 0.970 238 Q CA 1.895 57.707 55.803 0.015 0.000 0.855 238 Q CB -0.922 27.821 28.738 0.008 0.000 0.911 238 Q HN 0.522 nan 8.270 nan 0.000 0.438 239 N N -0.967 117.723 118.700 -0.016 0.000 2.412 239 N HA 0.226 5.091 4.740 0.208 0.000 0.184 239 N C 1.159 176.655 175.510 -0.023 0.000 1.101 239 N CA 1.029 54.063 53.050 -0.026 0.000 0.881 239 N CB 0.893 39.352 38.487 -0.047 0.000 0.969 239 N HN 0.721 nan 8.380 nan 0.000 0.459 240 G N -0.273 108.520 108.800 -0.011 0.000 2.136 240 G HA2 -0.283 3.801 3.960 0.208 0.000 0.242 240 G HA3 -0.283 3.801 3.960 0.208 0.000 0.242 240 G C 0.950 175.841 174.900 -0.014 0.000 0.989 240 G CA 0.614 45.719 45.100 0.009 0.000 0.682 240 G HN 0.316 nan 8.290 nan 0.000 0.522 241 S N -1.047 114.598 115.700 -0.092 0.000 2.489 241 S HA 0.157 4.751 4.470 0.208 0.000 0.228 241 S C 0.851 175.358 174.600 -0.155 0.000 0.995 241 S CA 0.332 58.438 58.200 -0.157 0.000 0.934 241 S CB -0.009 63.037 63.200 -0.257 0.000 0.771 241 S HN 0.574 nan 8.310 nan 0.000 0.522 242 Y N 1.396 121.704 120.300 0.012 0.000 2.313 242 Y HA 0.278 4.952 4.550 0.207 0.000 0.332 242 Y C 1.186 177.103 175.900 0.029 0.000 1.071 242 Y CA -0.672 57.439 58.100 0.018 0.000 1.169 242 Y CB 0.777 39.247 38.460 0.016 0.000 1.192 242 Y HN -0.175 nan 8.280 nan 0.000 0.487 243 K N 1.323 121.848 120.400 0.209 0.000 2.374 243 K HA 0.188 4.633 4.320 0.208 0.000 0.202 243 K C -0.367 176.309 176.600 0.127 0.000 1.040 243 K CA 0.097 56.465 56.287 0.136 0.000 1.085 243 K CB 0.502 33.061 32.500 0.098 0.000 0.873 243 K HN 0.625 nan 8.250 nan 0.000 0.539 244 S N -1.517 114.268 115.700 0.142 0.000 2.588 244 S HA 0.440 5.034 4.470 0.208 0.000 0.269 244 S C 0.828 175.468 174.600 0.068 0.000 1.157 244 S CA -0.837 57.430 58.200 0.112 0.000 0.824 244 S CB 0.701 63.981 63.200 0.133 0.000 1.126 244 S HN -0.069 nan 8.310 nan 0.000 0.464 245 I N 0.517 121.125 120.570 0.063 0.000 2.315 245 I HA -0.101 4.193 4.170 0.208 0.000 0.248 245 I C 2.575 178.727 176.117 0.058 0.000 1.117 245 I CA 1.655 62.970 61.300 0.025 0.000 1.404 245 I CB -0.570 37.450 38.000 0.033 0.000 1.071 245 I HN 0.939 nan 8.210 nan 0.000 0.419 246 H N 1.515 120.602 119.070 0.027 0.000 2.390 246 H HA -0.181 4.500 4.556 0.208 0.000 0.298 246 H C 2.153 177.492 175.328 0.018 0.000 1.106 246 H CA 1.698 57.776 56.048 0.050 0.000 1.297 246 H CB 0.020 29.818 29.762 0.061 0.000 1.375 246 H HN 0.314 nan 8.280 nan 0.000 0.509 247 A N 0.509 123.316 122.820 -0.022 0.000 1.902 247 A HA -0.182 4.263 4.320 0.208 0.000 0.217 247 A C 2.583 180.035 177.584 -0.221 0.000 1.181 247 A CA 1.692 53.705 52.037 -0.039 0.000 0.623 247 A CB -0.812 18.304 19.000 0.194 0.000 0.818 247 A HN 0.631 nan 8.150 nan 0.000 0.443 248 M N -0.453 118.825 119.600 -0.537 0.000 2.175 248 M HA -0.080 4.524 4.480 0.208 0.000 0.264 248 M C 2.247 178.247 176.300 -0.501 0.000 1.063 248 M CA 1.517 56.343 55.300 -0.790 0.000 1.119 248 M CB -0.241 31.878 32.600 -0.803 0.000 1.377 248 M HN 0.417 nan 8.290 nan 0.000 0.415 249 A N 0.843 123.477 122.820 -0.310 0.000 1.908 249 A HA -0.215 4.230 4.320 0.208 0.000 0.218 249 A C 2.044 179.443 177.584 -0.309 0.000 1.181 249 A CA 2.023 53.861 52.037 -0.330 0.000 0.627 249 A CB -0.649 18.394 19.000 0.071 0.000 0.818 249 A HN 0.590 nan 8.150 nan 0.000 0.445 250 K N -0.619 119.603 120.400 -0.297 0.000 2.097 250 K HA -0.148 4.296 4.320 0.208 0.000 0.206 250 K C 1.358 177.870 176.600 -0.146 0.000 1.049 250 K CA 1.405 57.570 56.287 -0.203 0.000 0.933 250 K CB -0.206 32.172 32.500 -0.204 0.000 0.717 250 K HN 0.387 nan 8.250 nan 0.000 0.442 251 D N 0.706 121.009 120.400 -0.162 0.000 2.149 251 D HA -0.076 4.689 4.640 0.208 0.000 0.201 251 D C 1.830 178.015 176.300 -0.190 0.000 0.972 251 D CA 0.687 54.622 54.000 -0.109 0.000 0.835 251 D CB 0.048 40.846 40.800 -0.004 0.000 0.966 251 D HN 0.041 nan 8.370 nan 0.000 0.476 252 I N 1.449 121.792 120.570 -0.377 0.000 2.226 252 I HA -0.201 4.094 4.170 0.208 0.000 0.245 252 I C 1.653 177.632 176.117 -0.231 0.000 1.100 252 I CA 1.186 62.221 61.300 -0.443 0.000 1.374 252 I CB -0.878 36.536 38.000 -0.976 0.000 1.057 252 I HN -0.046 nan 8.210 nan 0.000 0.413 253 D N 0.764 121.075 120.400 -0.148 0.000 2.123 253 D HA -0.192 4.572 4.640 0.208 0.000 0.196 253 D C 2.168 178.439 176.300 -0.049 0.000 0.992 253 D CA 1.002 54.980 54.000 -0.037 0.000 0.833 253 D CB -0.358 40.447 40.800 0.007 0.000 0.954 253 D HN 0.198 nan 8.370 nan 0.000 0.455 254 L N 0.566 121.755 121.223 -0.056 0.000 2.027 254 L HA -0.059 4.405 4.340 0.208 0.000 0.206 254 L C 2.215 179.074 176.870 -0.019 0.000 1.074 254 L CA 1.258 56.079 54.840 -0.032 0.000 0.745 254 L CB -0.705 41.339 42.059 -0.024 0.000 0.898 254 L HN 0.039 nan 8.230 nan 0.000 0.433 255 L N -0.498 120.707 121.223 -0.031 0.000 2.013 255 L HA -0.209 4.256 4.340 0.208 0.000 0.212 255 L C 2.450 179.341 176.870 0.034 0.000 1.073 255 L CA 1.987 56.836 54.840 0.015 0.000 0.753 255 L CB -0.548 41.496 42.059 -0.024 0.000 0.890 255 L HN 0.334 nan 8.230 nan 0.000 0.432 256 A N -0.643 122.154 122.820 -0.039 0.000 1.897 256 A HA -0.224 4.221 4.320 0.208 0.000 0.215 256 A C 2.404 179.956 177.584 -0.054 0.000 1.181 256 A CA 1.749 53.752 52.037 -0.058 0.000 0.620 256 A CB -0.561 18.379 19.000 -0.101 0.000 0.821 256 A HN 0.477 nan 8.150 nan 0.000 0.443 257 K N -0.287 120.085 120.400 -0.045 0.000 2.057 257 K HA -0.206 4.239 4.320 0.208 0.000 0.207 257 K C 1.697 178.284 176.600 -0.022 0.000 1.049 257 K CA 1.679 57.940 56.287 -0.044 0.000 0.931 257 K CB -0.208 32.274 32.500 -0.029 0.000 0.714 257 K HN 0.409 nan 8.250 nan 0.000 0.440 258 N N 0.751 119.450 118.700 -0.001 0.000 2.120 258 N HA -0.148 4.717 4.740 0.208 0.000 0.188 258 N C 1.658 177.201 175.510 0.055 0.000 1.024 258 N CA 1.469 54.518 53.050 -0.002 0.000 0.852 258 N CB -0.477 38.012 38.487 0.004 0.000 1.003 258 N HN 0.303 nan 8.380 nan 0.000 0.424 259 A N 1.098 123.985 122.820 0.112 0.000 1.933 259 A HA -0.101 4.343 4.320 0.208 0.000 0.218 259 A C 2.003 179.662 177.584 0.124 0.000 1.175 259 A CA 1.374 53.516 52.037 0.176 0.000 0.628 259 A CB -0.313 18.876 19.000 0.316 0.000 0.814 259 A HN 0.259 nan 8.150 nan 0.000 0.444 260 K N -0.849 119.541 120.400 -0.016 0.000 2.432 260 K HA 0.026 4.471 4.320 0.208 0.000 0.196 260 K C 1.560 178.236 176.600 0.126 0.000 1.038 260 K CA 1.179 57.407 56.287 -0.098 0.000 0.986 260 K CB 0.004 32.197 32.500 -0.512 0.000 0.782 260 K HN 0.448 nan 8.250 nan 0.000 0.485 261 T N -0.364 114.240 114.554 0.083 0.000 2.901 261 T HA -0.080 4.395 4.350 0.208 0.000 0.252 261 T C 1.320 176.070 174.700 0.083 0.000 1.035 261 T CA 0.608 62.751 62.100 0.072 0.000 1.142 261 T CB -0.245 68.633 68.868 0.016 0.000 0.869 261 T HN 0.221 nan 8.240 nan 0.000 0.442 262 Y N 2.221 122.511 120.300 -0.016 0.000 2.220 262 Y HA 0.145 4.817 4.550 0.203 0.000 0.291 262 Y C 1.071 177.009 175.900 0.064 0.000 1.129 262 Y CA 0.531 58.624 58.100 -0.012 0.000 1.161 262 Y CB -0.046 38.399 38.460 -0.026 0.000 0.997 262 Y HN 0.064 nan 8.280 nan 0.000 0.522 263 N N 0.577 119.329 118.700 0.086 0.000 2.491 263 N HA 0.166 5.031 4.740 0.208 0.000 0.279 263 N C -0.919 174.671 175.510 0.133 0.000 1.236 263 N CA -0.288 52.793 53.050 0.053 0.000 0.982 263 N CB 1.008 39.596 38.487 0.168 0.000 1.194 263 N HN 0.088 nan 8.380 nan 0.000 0.582 264 E N 0.149 120.391 120.200 0.070 0.000 2.235 264 E HA 0.447 4.922 4.350 0.208 0.000 0.265 264 E C -2.453 173.931 176.600 -0.359 0.000 0.940 264 E CA -1.745 54.621 56.400 -0.057 0.000 0.819 264 E CB 0.770 30.408 29.700 -0.103 0.000 1.206 264 E HN 0.239 nan 8.360 nan 0.000 0.409 265 P HA 0.049 nan 4.420 nan 0.000 0.264 265 P C 0.573 177.510 177.300 -0.605 0.000 1.183 265 P CA 1.173 63.456 63.100 -1.362 0.000 0.763 265 P CB 0.489 31.706 31.700 -0.804 0.000 0.807 266 G N 1.631 110.155 108.800 -0.460 0.000 2.225 266 G HA2 -0.246 3.838 3.960 0.208 0.000 0.254 266 G HA3 -0.246 3.838 3.960 0.208 0.000 0.254 266 G C 0.401 175.264 174.900 -0.061 0.000 0.988 266 G CA 0.305 45.305 45.100 -0.166 0.000 0.625 266 G HN 0.812 nan 8.290 nan 0.000 0.527 267 S N -0.293 115.383 115.700 -0.039 0.000 2.603 267 S HA 0.567 5.162 4.470 0.208 0.000 0.268 267 S C 1.112 175.787 174.600 0.125 0.000 1.317 267 S CA 0.696 58.926 58.200 0.050 0.000 1.012 267 S CB 1.937 65.177 63.200 0.067 0.000 0.926 267 S HN 0.330 nan 8.310 nan 0.000 0.539 268 Q N 1.033 120.896 119.800 0.105 0.000 2.119 268 Q HA -0.033 4.432 4.340 0.208 0.000 0.201 268 Q C 1.830 177.938 176.000 0.179 0.000 0.972 268 Q CA 1.752 57.628 55.803 0.123 0.000 0.847 268 Q CB -0.904 27.886 28.738 0.088 0.000 0.903 268 Q HN 0.681 nan 8.270 nan 0.000 0.433 269 V N 0.283 120.302 119.914 0.175 0.000 2.343 269 V HA -0.211 4.033 4.120 0.208 0.000 0.247 269 V C 1.941 178.231 176.094 0.327 0.000 1.051 269 V CA 1.874 64.305 62.300 0.218 0.000 1.036 269 V CB -0.680 31.196 31.823 0.089 0.000 0.654 269 V HN 0.421 nan 8.190 nan 0.000 0.451 270 F N 0.967 120.996 119.950 0.133 0.000 2.102 270 F HA -0.215 4.317 4.527 0.009 0.000 0.298 270 F C 2.460 178.321 175.800 0.102 0.000 1.105 270 F CA 1.966 60.034 58.000 0.113 0.000 1.239 270 F CB -0.103 38.936 39.000 0.064 0.000 0.991 270 F HN 0.007 nan 8.300 nan 0.000 0.474 271 K N -0.072 120.560 120.400 0.388 0.000 2.026 271 K HA -0.192 4.252 4.320 0.208 0.000 0.208 271 K C 1.668 178.347 176.600 0.132 0.000 1.048 271 K CA 1.742 58.174 56.287 0.242 0.000 0.929 271 K CB -0.363 32.245 32.500 0.180 0.000 0.713 271 K HN 0.254 nan 8.250 nan 0.000 0.439 272 D N 0.603 121.097 120.400 0.158 0.000 2.178 272 D HA -0.107 4.658 4.640 0.208 0.000 0.202 272 D C 1.810 178.056 176.300 -0.089 0.000 0.974 272 D CA 1.117 55.173 54.000 0.094 0.000 0.841 272 D CB -0.162 40.791 40.800 0.255 0.000 0.953 272 D HN 0.212 nan 8.370 nan 0.000 0.478 273 A N 1.189 123.998 122.820 -0.019 0.000 1.877 273 A HA -0.205 4.240 4.320 0.208 0.000 0.216 273 A C 2.040 179.511 177.584 -0.188 0.000 1.186 273 A CA 1.349 53.262 52.037 -0.208 0.000 0.620 273 A CB -0.461 18.516 19.000 -0.038 0.000 0.822 273 A HN 0.111 nan 8.150 nan 0.000 0.443 274 N N 0.222 118.846 118.700 -0.128 0.000 2.166 274 N HA -0.088 4.776 4.740 0.208 0.000 0.186 274 N C 1.968 177.454 175.510 -0.040 0.000 1.019 274 N CA 1.506 54.510 53.050 -0.078 0.000 0.856 274 N CB -0.385 38.082 38.487 -0.032 0.000 0.993 274 N HN 0.440 nan 8.380 nan 0.000 0.426 275 S N 1.032 116.709 115.700 -0.039 0.000 2.368 275 S HA 0.019 4.614 4.470 0.208 0.000 0.225 275 S C 2.094 176.661 174.600 -0.054 0.000 1.030 275 S CA 0.550 58.733 58.200 -0.029 0.000 0.999 275 S CB -0.096 63.094 63.200 -0.018 0.000 0.844 275 S HN 0.277 nan 8.310 nan 0.000 0.459 276 I N 1.282 121.769 120.570 -0.138 0.000 2.226 276 I HA -0.229 4.066 4.170 0.208 0.000 0.245 276 I C 2.525 178.613 176.117 -0.047 0.000 1.100 276 I CA 1.238 62.443 61.300 -0.158 0.000 1.374 276 I CB -0.248 37.533 38.000 -0.364 0.000 1.057 276 I HN 0.239 nan 8.210 nan 0.000 0.413 277 K N 1.341 121.725 120.400 -0.027 0.000 2.063 277 K HA -0.266 4.179 4.320 0.208 0.000 0.208 277 K C 2.224 178.970 176.600 0.244 0.000 1.048 277 K CA 1.696 58.060 56.287 0.128 0.000 0.928 277 K CB -0.054 32.508 32.500 0.103 0.000 0.713 277 K HN 0.116 nan 8.250 nan 0.000 0.442 278 K N 0.664 121.140 120.400 0.125 0.000 2.026 278 K HA -0.136 4.308 4.320 0.208 0.000 0.208 278 K C 2.008 178.668 176.600 0.100 0.000 1.048 278 K CA 1.603 57.959 56.287 0.116 0.000 0.929 278 K CB -0.128 32.403 32.500 0.053 0.000 0.713 278 K HN 0.131 nan 8.250 nan 0.000 0.439 279 I N 0.563 121.169 120.570 0.060 0.000 2.179 279 I HA -0.265 4.029 4.170 0.208 0.000 0.242 279 I C 2.269 178.399 176.117 0.021 0.000 1.088 279 I CA 1.273 62.589 61.300 0.026 0.000 1.357 279 I CB -0.324 37.681 38.000 0.007 0.000 1.051 279 I HN 0.195 nan 8.210 nan 0.000 0.409 280 F N 0.916 120.809 119.950 -0.096 0.000 2.069 280 F HA -0.304 4.348 4.527 0.208 0.000 0.298 280 F C 2.312 177.986 175.800 -0.211 0.000 1.113 280 F CA 1.754 59.638 58.000 -0.193 0.000 1.214 280 F CB -0.561 38.255 39.000 -0.306 0.000 0.978 280 F HN -0.031 nan 8.300 nan 0.000 0.474 281 Y N -0.158 120.130 120.300 -0.020 0.000 2.293 281 Y HA -0.178 4.496 4.550 0.206 0.000 0.291 281 Y C 2.526 178.333 175.900 -0.155 0.000 1.137 281 Y CA 1.555 59.588 58.100 -0.112 0.000 1.202 281 Y CB -0.571 37.919 38.460 0.049 0.000 0.990 281 Y HN 0.099 nan 8.280 nan 0.000 0.537 282 M N -0.639 118.972 119.600 0.018 0.000 2.132 282 M HA -0.214 4.391 4.480 0.208 0.000 0.263 282 M C 2.214 178.456 176.300 -0.098 0.000 1.065 282 M CA 1.701 56.985 55.300 -0.026 0.000 1.122 282 M CB -0.212 32.378 32.600 -0.018 0.000 1.365 282 M HN -0.027 nan 8.290 nan 0.000 0.411 283 K N 0.856 121.155 120.400 -0.167 0.000 2.097 283 K HA -0.133 4.312 4.320 0.208 0.000 0.205 283 K C 1.831 178.283 176.600 -0.246 0.000 1.050 283 K CA 1.456 57.627 56.287 -0.193 0.000 0.938 283 K CB -0.167 32.210 32.500 -0.206 0.000 0.718 283 K HN 0.114 nan 8.250 nan 0.000 0.442 284 K N -0.279 119.872 120.400 -0.414 0.000 2.063 284 K HA -0.135 4.309 4.320 0.208 0.000 0.208 284 K C 1.910 178.424 176.600 -0.143 0.000 1.048 284 K CA 1.437 57.498 56.287 -0.377 0.000 0.928 284 K CB -0.291 31.849 32.500 -0.600 0.000 0.713 284 K HN 0.202 nan 8.250 nan 0.000 0.442 285 A N 1.230 124.002 122.820 -0.081 0.000 1.902 285 A HA -0.194 4.250 4.320 0.208 0.000 0.217 285 A C 1.840 179.438 177.584 0.022 0.000 1.181 285 A CA 1.761 53.798 52.037 -0.000 0.000 0.623 285 A CB -0.467 18.540 19.000 0.012 0.000 0.818 285 A HN 0.493 nan 8.150 nan 0.000 0.443 286 E N -0.343 119.844 120.200 -0.021 0.000 2.072 286 E HA -0.130 4.345 4.350 0.208 0.000 0.191 286 E C 1.877 178.516 176.600 0.065 0.000 0.985 286 E CA 1.166 57.567 56.400 0.003 0.000 0.801 286 E CB -0.275 29.395 29.700 -0.049 0.000 0.750 286 E HN 0.694 nan 8.360 nan 0.000 0.452 287 I N 1.238 121.818 120.570 0.016 0.000 2.179 287 I HA -0.279 4.016 4.170 0.208 0.000 0.242 287 I C 2.935 179.114 176.117 0.103 0.000 1.088 287 I CA 1.708 63.037 61.300 0.048 0.000 1.357 287 I CB -0.552 37.435 38.000 -0.022 0.000 1.051 287 I HN 0.204 nan 8.210 nan 0.000 0.409 288 E N 0.063 120.305 120.200 0.071 0.000 2.110 288 E HA -0.308 4.166 4.350 0.208 0.000 0.193 288 E C 2.081 178.740 176.600 0.098 0.000 0.988 288 E CA 1.619 58.063 56.400 0.073 0.000 0.804 288 E CB -1.205 28.527 29.700 0.053 0.000 0.745 288 E HN 0.627 nan 8.360 nan 0.000 0.458 289 H N -0.864 118.231 119.070 0.040 0.000 2.353 289 H HA -0.159 4.522 4.556 0.208 0.000 0.300 289 H C 2.319 177.690 175.328 0.072 0.000 1.090 289 H CA 2.175 58.249 56.048 0.044 0.000 1.327 289 H CB -0.126 29.660 29.762 0.039 0.000 1.383 289 H HN 0.623 nan 8.280 nan 0.000 0.508 290 H N 0.793 119.931 119.070 0.112 0.000 2.423 290 H HA -0.047 4.633 4.556 0.207 0.000 0.297 290 H C 1.955 177.291 175.328 0.014 0.000 1.075 290 H CA 1.504 57.589 56.048 0.062 0.000 1.342 290 H CB 0.188 29.991 29.762 0.068 0.000 1.395 290 H HN 0.322 nan 8.280 nan 0.000 0.530 291 E N -0.639 119.530 120.200 -0.051 0.000 2.338 291 E HA -0.100 4.375 4.350 0.208 0.000 0.197 291 E C 1.853 178.376 176.600 -0.128 0.000 1.007 291 E CA 1.110 57.449 56.400 -0.102 0.000 0.849 291 E CB -0.226 29.476 29.700 0.004 0.000 0.774 291 E HN 0.744 nan 8.360 nan 0.000 0.506 292 M N -0.140 119.378 119.600 -0.137 0.000 2.494 292 M HA 0.513 5.117 4.480 0.208 0.000 0.232 292 M C 0.985 177.186 176.300 -0.165 0.000 1.137 292 M CA 0.652 55.865 55.300 -0.144 0.000 1.012 292 M CB -0.416 32.089 32.600 -0.158 0.000 1.567 292 M HN 0.061 nan 8.290 nan 0.000 0.486 293 A N 0.000 122.712 122.820 -0.179 0.000 2.254 293 A HA 0.000 4.445 4.320 0.208 0.000 0.244 293 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 293 A CB 0.000 18.929 19.000 -0.119 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486