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 1u12_1_A DATA FIRST_RESID 219 DATA SEQUENCE RRGDFVRNWQ LVAAVPLFQK LGPAVLVEIV RALRARTVPA GAVICRIGEP DATA SEQUENCE GDRMFFVVEG SVSVATPNPV ELGPGAFFGE MALISGEPRS ATVSAATTVS DATA SEQUENCE LLSLHSADFQ MLCSSSPEIA EIFRKTALEA R 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 219 R HA 0.000 nan 4.340 nan 0.000 0.208 219 R C 0.000 176.338 176.300 0.063 0.000 0.893 219 R CA 0.000 56.126 56.100 0.043 0.000 0.921 219 R CB 0.000 30.325 30.300 0.042 0.000 0.687 220 R N -0.147 120.378 120.500 0.043 0.000 2.335 220 R HA 0.364 4.704 4.340 0.000 0.000 0.210 220 R C 2.194 178.553 176.300 0.099 0.000 0.892 220 R CA 1.919 58.044 56.100 0.043 0.000 1.048 220 R CB -0.161 30.118 30.300 -0.035 0.000 1.067 220 R HN 1.714 nan 8.270 nan 0.000 0.524 221 G N 0.879 109.724 108.800 0.076 0.000 2.394 221 G HA2 -0.175 3.786 3.960 0.000 0.000 0.214 221 G HA3 -0.175 3.786 3.960 0.000 0.000 0.214 221 G C 0.955 175.912 174.900 0.094 0.000 1.176 221 G CA 0.859 46.002 45.100 0.072 0.000 0.786 221 G HN 0.480 nan 8.290 nan 0.000 0.533 222 D N -0.219 120.238 120.400 0.096 0.000 2.348 222 D HA -0.029 4.611 4.640 0.000 0.000 0.216 222 D C 1.766 178.121 176.300 0.091 0.000 0.970 222 D CA 0.118 54.164 54.000 0.078 0.000 0.889 222 D CB -0.045 40.791 40.800 0.061 0.000 0.912 222 D HN 0.334 nan 8.370 nan 0.000 0.524 223 F N 1.343 121.304 119.950 0.020 0.000 2.128 223 F HA -0.179 4.348 4.527 0.000 0.000 0.295 223 F C 2.170 178.013 175.800 0.073 0.000 1.100 223 F CA 0.896 58.917 58.000 0.034 0.000 1.260 223 F CB -0.054 38.952 39.000 0.009 0.000 1.009 223 F HN -0.239 nan 8.300 nan 0.000 0.476 224 V N 1.515 121.584 119.914 0.259 0.000 2.407 224 V HA -0.301 3.820 4.120 0.000 0.000 0.248 224 V C 2.309 178.482 176.094 0.133 0.000 1.055 224 V CA 2.279 64.685 62.300 0.177 0.000 1.049 224 V CB -0.957 30.933 31.823 0.112 0.000 0.662 224 V HN 0.399 nan 8.190 nan 0.000 0.455 225 R N 0.754 121.300 120.500 0.078 0.000 2.200 225 R HA 0.061 4.401 4.340 0.000 0.000 0.208 225 R C 1.577 177.873 176.300 -0.007 0.000 1.033 225 R CA 1.216 57.347 56.100 0.051 0.000 1.000 225 R CB -0.993 29.332 30.300 0.042 0.000 0.906 225 R HN 0.395 nan 8.270 nan 0.000 0.462 226 N N 0.056 118.712 118.700 -0.072 0.000 2.409 226 N HA -0.091 4.649 4.740 0.000 0.000 0.179 226 N C 0.714 176.072 175.510 -0.254 0.000 1.032 226 N CA 0.958 53.892 53.050 -0.193 0.000 0.898 226 N CB -0.278 38.056 38.487 -0.255 0.000 0.971 226 N HN 0.413 nan 8.380 nan 0.000 0.441 227 W N 1.735 122.822 121.300 -0.355 0.000 2.441 227 W HA -0.033 4.627 4.660 0.000 0.000 0.302 227 W C 1.300 177.710 176.519 -0.183 0.000 1.191 227 W CA 0.963 58.120 57.345 -0.312 0.000 1.327 227 W CB -0.134 29.185 29.460 -0.235 0.000 1.128 227 W HN 0.132 nan 8.180 nan 0.000 0.522 228 Q N 0.224 120.114 119.800 0.151 0.000 2.167 228 Q HA -0.212 4.129 4.340 0.000 0.000 0.202 228 Q C 2.273 178.251 176.000 -0.037 0.000 0.970 228 Q CA 1.160 57.016 55.803 0.088 0.000 0.855 228 Q CB -0.401 28.417 28.738 0.134 0.000 0.911 228 Q HN 0.163 nan 8.270 nan 0.000 0.438 229 L N 0.374 121.553 121.223 -0.073 0.000 1.970 229 L HA -0.180 4.160 4.340 0.000 0.000 0.212 229 L C 2.286 179.078 176.870 -0.130 0.000 1.071 229 L CA 1.631 56.430 54.840 -0.069 0.000 0.751 229 L CB -0.957 41.042 42.059 -0.101 0.000 0.889 229 L HN 0.124 nan 8.230 nan 0.000 0.432 230 V N 0.285 119.985 119.914 -0.357 0.000 2.261 230 V HA -0.262 3.858 4.120 0.000 0.000 0.246 230 V C 2.779 178.732 176.094 -0.234 0.000 1.047 230 V CA 1.616 63.659 62.300 -0.428 0.000 1.015 230 V CB -1.189 30.177 31.823 -0.760 0.000 0.642 230 V HN 0.559 nan 8.190 nan 0.000 0.446 231 A N -0.315 122.275 122.820 -0.382 0.000 2.186 231 A HA -0.032 4.288 4.320 0.000 0.000 0.219 231 A C 2.177 179.706 177.584 -0.092 0.000 1.159 231 A CA 1.835 53.700 52.037 -0.287 0.000 0.680 231 A CB -0.506 18.270 19.000 -0.373 0.000 0.787 231 A HN 0.619 nan 8.150 nan 0.000 0.467 232 A N -0.924 121.864 122.820 -0.054 0.000 2.195 232 A HA 0.428 4.748 4.320 0.000 0.000 0.210 232 A C 0.735 178.293 177.584 -0.043 0.000 1.165 232 A CA 0.177 52.206 52.037 -0.012 0.000 0.806 232 A CB -0.063 18.953 19.000 0.026 0.000 0.847 232 A HN 0.232 nan 8.150 nan 0.000 0.482 233 V N 1.331 121.198 119.914 -0.079 0.000 2.455 233 V HA 0.121 4.241 4.120 0.000 0.000 0.273 233 V C -1.471 174.438 176.094 -0.309 0.000 1.045 233 V CA -0.848 61.243 62.300 -0.348 0.000 0.976 233 V CB 1.123 32.669 31.823 -0.461 0.000 0.993 233 V HN 0.221 nan 8.190 nan 0.000 0.475 234 P HA -0.135 nan 4.420 nan 0.000 0.218 234 P C 1.608 178.703 177.300 -0.342 0.000 1.146 234 P CA 1.152 64.108 63.100 -0.240 0.000 0.813 234 P CB 0.126 31.727 31.700 -0.165 0.000 0.778 235 L N -2.854 117.987 121.223 -0.636 0.000 2.191 235 L HA -0.109 4.231 4.340 0.000 0.000 0.212 235 L C 0.917 177.383 176.870 -0.673 0.000 1.103 235 L CA 1.075 55.402 54.840 -0.855 0.000 0.769 235 L CB -0.841 40.331 42.059 -1.479 0.000 0.908 235 L HN -0.058 nan 8.230 nan 0.000 0.438 236 F N -0.021 119.887 119.950 -0.070 0.000 2.508 236 F HA 0.316 4.844 4.527 0.000 0.000 0.329 236 F C 0.651 176.417 175.800 -0.056 0.000 1.198 236 F CA -0.485 57.501 58.000 -0.023 0.000 1.268 236 F CB -0.086 38.872 39.000 -0.070 0.000 1.584 236 F HN -0.019 nan 8.300 nan 0.000 0.570 237 Q N 1.391 121.222 119.800 0.052 0.000 2.256 237 Q HA 0.415 4.755 4.340 0.000 0.000 0.254 237 Q C 0.870 176.898 176.000 0.046 0.000 0.916 237 Q CA 0.179 55.996 55.803 0.023 0.000 0.932 237 Q CB 1.471 30.198 28.738 -0.018 0.000 1.207 237 Q HN 0.635 nan 8.270 nan 0.000 0.426 238 K N 1.897 122.321 120.400 0.040 0.000 3.193 238 K HA -0.190 4.130 4.320 0.000 0.000 0.294 238 K C -0.618 176.015 176.600 0.056 0.000 1.185 238 K CA 1.572 57.886 56.287 0.044 0.000 0.866 238 K CB -2.674 29.848 32.500 0.036 0.000 1.227 238 K HN 0.625 nan 8.250 nan 0.000 0.467 239 L N 0.741 122.003 121.223 0.065 0.000 2.305 239 L HA 0.553 4.893 4.340 0.000 0.000 0.281 239 L C 1.559 178.468 176.870 0.064 0.000 1.085 239 L CA -0.499 54.382 54.840 0.068 0.000 0.813 239 L CB 1.636 43.749 42.059 0.091 0.000 1.157 239 L HN 0.451 nan 8.230 nan 0.000 0.436 240 G N 3.050 111.894 108.800 0.073 0.000 2.614 240 G HA2 0.139 4.099 3.960 0.000 0.000 0.239 240 G HA3 0.139 4.099 3.960 0.000 0.000 0.239 240 G C -1.870 173.118 174.900 0.148 0.000 1.240 240 G CA -0.826 44.333 45.100 0.099 0.000 0.842 240 G HN 0.455 nan 8.290 nan 0.000 0.584 241 P HA -0.155 nan 4.420 nan 0.000 0.215 241 P C 2.294 179.824 177.300 0.383 0.000 1.153 241 P CA 2.129 65.513 63.100 0.472 0.000 0.853 241 P CB 0.091 32.008 31.700 0.361 0.000 0.788 242 A N -0.956 121.987 122.820 0.205 0.000 2.042 242 A HA -0.217 4.103 4.320 0.000 0.000 0.222 242 A C 2.239 179.895 177.584 0.121 0.000 1.167 242 A CA 2.157 54.277 52.037 0.139 0.000 0.649 242 A CB -1.563 17.488 19.000 0.084 0.000 0.809 242 A HN 0.103 nan 8.150 nan 0.000 0.457 243 V N -0.586 119.386 119.914 0.098 0.000 2.492 243 V HA -0.089 4.032 4.120 0.000 0.000 0.241 243 V C 2.373 178.449 176.094 -0.031 0.000 1.041 243 V CA 1.303 63.624 62.300 0.035 0.000 1.057 243 V CB -0.640 31.198 31.823 0.024 0.000 0.711 243 V HN 0.557 nan 8.190 nan 0.000 0.468 244 L N 0.048 121.206 121.223 -0.109 0.000 2.187 244 L HA -0.136 4.205 4.340 0.000 0.000 0.213 244 L C 2.415 179.154 176.870 -0.218 0.000 1.100 244 L CA 0.825 55.411 54.840 -0.423 0.000 0.765 244 L CB -0.830 40.625 42.059 -1.008 0.000 0.904 244 L HN 0.212 nan 8.230 nan 0.000 0.437 245 V N -0.522 119.538 119.914 0.244 0.000 2.343 245 V HA -0.216 3.904 4.120 0.000 0.000 0.247 245 V C 2.571 178.766 176.094 0.168 0.000 1.051 245 V CA 1.561 64.117 62.300 0.427 0.000 1.036 245 V CB -0.407 31.660 31.823 0.408 0.000 0.654 245 V HN 0.404 nan 8.190 nan 0.000 0.451 246 E N 0.116 120.360 120.200 0.074 0.000 2.051 246 E HA -0.165 4.185 4.350 0.000 0.000 0.192 246 E C 2.165 178.737 176.600 -0.046 0.000 0.991 246 E CA 1.399 57.812 56.400 0.021 0.000 0.799 246 E CB -0.377 29.328 29.700 0.007 0.000 0.748 246 E HN 0.572 nan 8.360 nan 0.000 0.449 247 I N 0.638 121.125 120.570 -0.139 0.000 2.127 247 I HA -0.272 3.898 4.170 0.000 0.000 0.241 247 I C 2.394 178.359 176.117 -0.253 0.000 1.075 247 I CA 0.917 62.074 61.300 -0.238 0.000 1.334 247 I CB -0.418 37.294 38.000 -0.480 0.000 1.040 247 I HN -0.068 nan 8.210 nan 0.000 0.405 248 V N 0.719 120.457 119.914 -0.293 0.000 2.546 248 V HA -0.252 3.868 4.120 0.000 0.000 0.254 248 V C 2.200 178.196 176.094 -0.164 0.000 1.076 248 V CA 1.623 63.735 62.300 -0.313 0.000 1.087 248 V CB -0.818 30.753 31.823 -0.420 0.000 0.674 248 V HN 0.386 nan 8.190 nan 0.000 0.470 249 R N -0.540 119.930 120.500 -0.050 0.000 2.334 249 R HA 0.343 4.683 4.340 0.000 0.000 0.216 249 R C 1.690 177.988 176.300 -0.004 0.000 0.905 249 R CA 0.784 56.896 56.100 0.019 0.000 1.064 249 R CB -0.177 30.175 30.300 0.086 0.000 1.046 249 R HN 0.501 nan 8.270 nan 0.000 0.508 250 A N 0.423 123.223 122.820 -0.033 0.000 2.267 250 A HA 0.248 4.568 4.320 0.000 0.000 0.213 250 A C 0.828 178.397 177.584 -0.025 0.000 1.192 250 A CA -0.182 51.845 52.037 -0.016 0.000 0.851 250 A CB 0.141 19.139 19.000 -0.003 0.000 0.881 250 A HN 0.090 nan 8.150 nan 0.000 0.494 251 L N 1.424 122.609 121.223 -0.063 0.000 2.455 251 L HA 0.185 4.525 4.340 0.000 0.000 0.272 251 L C 0.111 176.967 176.870 -0.024 0.000 1.174 251 L CA 0.077 54.878 54.840 -0.065 0.000 0.869 251 L CB 0.374 42.346 42.059 -0.145 0.000 1.130 251 L HN 0.294 nan 8.230 nan 0.000 0.474 252 R N 3.072 123.571 120.500 -0.001 0.000 2.295 252 R HA 0.573 4.913 4.340 0.000 0.000 0.324 252 R C -0.270 176.054 176.300 0.040 0.000 0.968 252 R CA -0.618 55.492 56.100 0.017 0.000 0.837 252 R CB 1.538 31.850 30.300 0.019 0.000 1.133 252 R HN 0.706 nan 8.270 nan 0.000 0.450 253 A N 3.897 126.741 122.820 0.040 0.000 2.425 253 A HA 0.419 4.739 4.320 0.000 0.000 0.249 253 A C -0.147 177.482 177.584 0.074 0.000 1.084 253 A CA -0.196 51.875 52.037 0.056 0.000 0.781 253 A CB 0.451 19.477 19.000 0.044 0.000 1.019 253 A HN 0.625 nan 8.150 nan 0.000 0.490 254 R N 0.829 121.387 120.500 0.096 0.000 2.643 254 R HA 0.556 4.896 4.340 0.000 0.000 0.269 254 R C -1.589 174.769 176.300 0.097 0.000 1.037 254 R CA -0.513 55.650 56.100 0.105 0.000 0.894 254 R CB 1.956 32.348 30.300 0.154 0.000 1.238 254 R HN 0.673 nan 8.270 nan 0.000 0.459 255 T N 1.237 115.838 114.554 0.078 0.000 2.841 255 T HA 0.448 4.798 4.350 0.000 0.000 0.285 255 T C -0.567 174.168 174.700 0.058 0.000 0.991 255 T CA -0.524 61.615 62.100 0.065 0.000 0.966 255 T CB 1.961 70.859 68.868 0.050 0.000 0.962 255 T HN 0.183 nan 8.240 nan 0.000 0.438 256 V N 5.882 125.826 119.914 0.051 0.000 2.448 256 V HA 0.405 4.525 4.120 0.000 0.000 0.295 256 V C -2.259 173.849 176.094 0.023 0.000 1.025 256 V CA -2.296 60.026 62.300 0.036 0.000 0.859 256 V CB 1.630 33.469 31.823 0.027 0.000 0.988 256 V HN 0.628 nan 8.190 nan 0.000 0.431 257 P HA 0.124 nan 4.420 nan 0.000 0.269 257 P C -0.125 177.178 177.300 0.004 0.000 1.209 257 P CA 0.186 63.293 63.100 0.012 0.000 0.776 257 P CB 0.571 32.278 31.700 0.011 0.000 0.876 258 A N 3.089 125.910 122.820 0.003 0.000 2.566 258 A HA 0.356 4.677 4.320 0.000 0.000 0.245 258 A C 1.554 179.132 177.584 -0.010 0.000 1.056 258 A CA 1.109 53.143 52.037 -0.004 0.000 0.757 258 A CB -1.430 17.569 19.000 -0.003 0.000 0.979 258 A HN 0.849 nan 8.150 nan 0.000 0.508 259 G N 1.161 109.949 108.800 -0.018 0.000 2.258 259 G HA2 0.148 4.109 3.960 0.000 0.000 0.233 259 G HA3 0.148 4.109 3.960 0.000 0.000 0.233 259 G C 0.678 175.564 174.900 -0.024 0.000 1.006 259 G CA 0.395 45.482 45.100 -0.022 0.000 0.620 259 G HN 2.254 nan 8.290 nan 0.000 0.511 260 A N 0.439 123.249 122.820 -0.018 0.000 2.462 260 A HA 0.622 4.942 4.320 0.000 0.000 0.243 260 A C 0.724 178.290 177.584 -0.030 0.000 1.076 260 A CA 0.480 52.508 52.037 -0.016 0.000 0.773 260 A CB 0.781 19.779 19.000 -0.003 0.000 1.010 260 A HN 1.171 nan 8.150 nan 0.000 0.493 261 V N 4.206 124.103 119.914 -0.028 0.000 2.488 261 V HA 0.054 4.174 4.120 0.000 0.000 0.277 261 V C 1.208 177.276 176.094 -0.043 0.000 1.046 261 V CA 0.284 62.558 62.300 -0.043 0.000 0.986 261 V CB 0.718 32.522 31.823 -0.031 0.000 0.989 261 V HN 0.835 nan 8.190 nan 0.000 0.475 262 I N 3.761 124.278 120.570 -0.088 0.000 2.385 262 I HA 0.061 4.231 4.170 0.000 0.000 0.244 262 I C 0.896 176.977 176.117 -0.060 0.000 1.089 262 I CA 0.942 62.173 61.300 -0.115 0.000 1.410 262 I CB 0.294 38.134 38.000 -0.266 0.000 1.117 262 I HN 0.769 nan 8.210 nan 0.000 0.429 263 C N 0.152 119.407 119.300 -0.075 0.000 2.782 263 C HA 0.578 5.038 4.460 0.000 0.000 0.328 263 C C -0.489 174.484 174.990 -0.028 0.000 1.145 263 C CA -1.086 57.932 59.018 -0.000 0.000 1.358 263 C CB 1.893 29.678 27.740 0.074 0.000 1.841 263 C HN 0.202 nan 8.230 nan 0.000 0.477 264 R N 2.400 122.898 120.500 -0.004 0.000 2.368 264 R HA 0.502 4.842 4.340 0.000 0.000 0.302 264 R C 0.080 176.374 176.300 -0.010 0.000 1.002 264 R CA -0.610 55.481 56.100 -0.016 0.000 0.929 264 R CB 1.781 32.077 30.300 -0.007 0.000 1.073 264 R HN 0.938 nan 8.270 nan 0.000 0.464 265 I N 1.622 122.178 120.570 -0.024 0.000 2.845 265 I HA -0.121 4.049 4.170 0.000 0.000 0.296 265 I C 1.101 177.214 176.117 -0.007 0.000 1.216 265 I CA 1.974 63.263 61.300 -0.019 0.000 1.438 265 I CB 0.380 38.363 38.000 -0.029 0.000 1.342 265 I HN 0.995 nan 8.210 nan 0.000 0.577 266 G N 5.059 113.859 108.800 -0.000 0.000 2.284 266 G HA2 -0.260 3.701 3.960 0.000 0.000 0.230 266 G HA3 -0.260 3.701 3.960 0.000 0.000 0.230 266 G C 0.092 175.000 174.900 0.013 0.000 1.021 266 G CA 0.221 45.324 45.100 0.004 0.000 0.619 266 G HN 0.848 nan 8.290 nan 0.000 0.510 267 E N 1.580 121.791 120.200 0.018 0.000 2.373 267 E HA 0.544 4.894 4.350 0.000 0.000 0.263 267 E C -2.731 173.889 176.600 0.033 0.000 1.073 267 E CA -2.041 54.375 56.400 0.027 0.000 0.894 267 E CB 1.007 30.727 29.700 0.033 0.000 1.008 267 E HN 0.134 nan 8.360 nan 0.000 0.420 268 P HA 0.087 nan 4.420 nan 0.000 0.268 268 P C -0.473 176.851 177.300 0.041 0.000 1.204 268 P CA 0.244 63.364 63.100 0.033 0.000 0.768 268 P CB 0.935 32.653 31.700 0.029 0.000 0.842 269 G N 1.607 110.428 108.800 0.035 0.000 2.379 269 G HA2 0.442 4.402 3.960 0.000 0.000 0.327 269 G HA3 0.442 4.402 3.960 0.000 0.000 0.327 269 G C -0.295 174.592 174.900 -0.022 0.000 1.145 269 G CA -0.440 44.682 45.100 0.038 0.000 0.905 269 G HN 0.479 nan 8.290 nan 0.000 0.466 270 D N -0.104 120.248 120.400 -0.080 0.000 2.563 270 D HA 0.109 4.750 4.640 0.000 0.000 0.237 270 D C 0.599 176.628 176.300 -0.452 0.000 1.282 270 D CA -0.423 53.427 54.000 -0.249 0.000 0.816 270 D CB 0.273 40.922 40.800 -0.252 0.000 1.066 270 D HN 0.664 nan 8.370 nan 0.000 0.501 271 R N -0.421 119.905 120.500 -0.291 0.000 2.709 271 R HA 0.521 4.861 4.340 0.000 0.000 0.270 271 R C -1.204 174.860 176.300 -0.393 0.000 1.038 271 R CA -0.917 54.950 56.100 -0.388 0.000 0.872 271 R CB 0.878 30.903 30.300 -0.458 0.000 1.259 271 R HN 0.074 nan 8.270 nan 0.000 0.473 272 M N 0.441 119.773 119.600 -0.447 0.000 2.705 272 M HA 0.693 5.173 4.480 0.000 0.000 0.311 272 M C -1.496 174.362 176.300 -0.737 0.000 1.214 272 M CA -0.696 54.367 55.300 -0.395 0.000 0.920 272 M CB 1.592 34.052 32.600 -0.234 0.000 1.687 272 M HN 0.453 nan 8.290 nan 0.000 0.481 273 F N 0.003 119.521 119.950 -0.720 0.000 2.611 273 F HA 0.762 5.289 4.527 0.000 0.000 0.324 273 F C -1.220 174.033 175.800 -0.911 0.000 1.061 273 F CA -0.609 56.924 58.000 -0.779 0.000 0.954 273 F CB 2.011 40.333 39.000 -1.129 0.000 1.301 273 F HN 0.433 nan 8.300 nan 0.000 0.482 274 F N 0.802 120.726 119.950 -0.043 0.000 2.539 274 F HA 0.536 5.063 4.527 0.000 0.000 0.318 274 F C -0.642 175.194 175.800 0.061 0.000 1.135 274 F CA -1.136 56.880 58.000 0.027 0.000 0.915 274 F CB 1.673 40.688 39.000 0.025 0.000 1.176 274 F HN -0.014 nan 8.300 nan 0.000 0.440 275 V N 4.631 124.694 119.914 0.248 0.000 2.455 275 V HA 0.111 4.231 4.120 0.000 0.000 0.273 275 V C 0.522 176.724 176.094 0.179 0.000 1.045 275 V CA -0.030 62.393 62.300 0.205 0.000 0.976 275 V CB 1.053 32.992 31.823 0.194 0.000 0.993 275 V HN 0.799 nan 8.190 nan 0.000 0.475 276 V N 3.512 123.511 119.914 0.142 0.000 2.672 276 V HA 0.217 4.337 4.120 0.000 0.000 0.242 276 V C 0.619 176.764 176.094 0.085 0.000 1.059 276 V CA 0.796 63.158 62.300 0.104 0.000 1.081 276 V CB 0.198 32.071 31.823 0.083 0.000 0.752 276 V HN 0.956 nan 8.190 nan 0.000 0.472 277 E N -1.444 118.805 120.200 0.083 0.000 2.363 277 E HA 0.486 4.836 4.350 0.000 0.000 0.281 277 E C -0.299 176.338 176.600 0.062 0.000 0.953 277 E CA 0.316 56.755 56.400 0.066 0.000 0.778 277 E CB 1.793 31.526 29.700 0.054 0.000 1.220 277 E HN 0.398 nan 8.360 nan 0.000 0.431 278 G N 1.506 110.337 108.800 0.051 0.000 2.582 278 G HA2 -0.063 3.897 3.960 0.000 0.000 0.222 278 G HA3 -0.063 3.897 3.960 0.000 0.000 0.222 278 G C -0.954 173.972 174.900 0.043 0.000 1.311 278 G CA -0.309 44.816 45.100 0.042 0.000 0.915 278 G HN 0.665 nan 8.290 nan 0.000 0.528 279 S N -1.034 114.683 115.700 0.029 0.000 2.536 279 S HA 0.799 5.269 4.470 0.000 0.000 0.287 279 S C 0.152 174.752 174.600 -0.000 0.000 1.101 279 S CA -0.059 58.152 58.200 0.018 0.000 0.950 279 S CB 1.851 65.053 63.200 0.002 0.000 1.056 279 S HN 1.959 nan 8.310 nan 0.000 0.481 280 V N -0.235 119.669 119.914 -0.016 0.000 2.881 280 V HA 0.905 5.025 4.120 0.000 0.000 0.316 280 V C -0.107 175.909 176.094 -0.130 0.000 1.070 280 V CA -0.690 61.562 62.300 -0.080 0.000 0.976 280 V CB 1.827 33.583 31.823 -0.112 0.000 1.038 280 V HN 0.736 nan 8.190 nan 0.000 0.446 281 S N 1.855 117.455 115.700 -0.166 0.000 2.594 281 S HA 0.584 5.054 4.470 0.000 0.000 0.322 281 S C -0.663 173.807 174.600 -0.218 0.000 1.085 281 S CA -0.479 57.626 58.200 -0.159 0.000 1.116 281 S CB 0.744 63.877 63.200 -0.111 0.000 0.979 281 S HN 0.836 nan 8.310 nan 0.000 0.465 282 V N 5.106 124.879 119.914 -0.236 0.000 2.389 282 V HA 0.391 4.511 4.120 0.000 0.000 0.264 282 V C 0.891 176.882 176.094 -0.172 0.000 1.049 282 V CA -0.541 61.603 62.300 -0.259 0.000 0.932 282 V CB 0.575 32.228 31.823 -0.284 0.000 1.011 282 V HN 0.978 nan 8.190 nan 0.000 0.475 283 A N 4.762 127.491 122.820 -0.151 0.000 3.026 283 A HA 0.414 4.734 4.320 0.000 0.000 0.272 283 A C 1.060 178.587 177.584 -0.096 0.000 1.782 283 A CA -0.217 51.755 52.037 -0.108 0.000 1.451 283 A CB -0.866 18.078 19.000 -0.093 0.000 1.081 283 A HN 0.860 nan 8.150 nan 0.000 0.611 284 T N -0.229 114.268 114.554 -0.095 0.000 2.994 284 T HA 0.303 4.653 4.350 0.000 0.000 0.322 284 T C -1.283 173.379 174.700 -0.062 0.000 1.199 284 T CA -0.853 61.198 62.100 -0.081 0.000 0.945 284 T CB -0.549 68.269 68.868 -0.085 0.000 1.754 284 T HN 0.145 nan 8.240 nan 0.000 0.571 285 P HA 0.058 nan 4.420 nan 0.000 0.216 285 P C 0.089 177.363 177.300 -0.043 0.000 1.153 285 P CA 1.081 64.156 63.100 -0.043 0.000 0.848 285 P CB -0.005 31.672 31.700 -0.038 0.000 0.787 286 N N -0.650 118.022 118.700 -0.047 0.000 2.407 286 N HA 0.262 5.003 4.740 0.000 0.000 0.277 286 N C -2.698 172.778 175.510 -0.057 0.000 0.995 286 N CA -1.709 51.313 53.050 -0.046 0.000 0.903 286 N CB 1.037 39.500 38.487 -0.041 0.000 1.218 286 N HN -0.099 nan 8.380 nan 0.000 0.487 287 P HA 0.022 nan 4.420 nan 0.000 0.267 287 P C -0.323 176.934 177.300 -0.072 0.000 1.205 287 P CA -0.044 63.014 63.100 -0.070 0.000 0.765 287 P CB 0.741 32.404 31.700 -0.063 0.000 0.828 288 V N 0.570 120.430 119.914 -0.090 0.000 2.715 288 V HA 0.548 4.668 4.120 0.000 0.000 0.310 288 V C -0.297 175.742 176.094 -0.093 0.000 1.054 288 V CA -0.902 61.348 62.300 -0.084 0.000 0.928 288 V CB 2.371 34.141 31.823 -0.088 0.000 1.007 288 V HN 0.336 nan 8.190 nan 0.000 0.437 289 E N 2.859 123.016 120.200 -0.071 0.000 2.113 289 E HA 0.573 4.924 4.350 0.000 0.000 0.273 289 E C -1.314 175.256 176.600 -0.052 0.000 0.924 289 E CA -0.621 55.740 56.400 -0.065 0.000 0.764 289 E CB 1.540 31.213 29.700 -0.045 0.000 1.104 289 E HN 0.750 nan 8.360 nan 0.000 0.406 290 L N 3.261 124.451 121.223 -0.056 0.000 2.309 290 L HA 0.576 4.917 4.340 0.000 0.000 0.282 290 L C 0.758 177.641 176.870 0.023 0.000 1.036 290 L CA -0.580 54.249 54.840 -0.018 0.000 0.806 290 L CB 1.590 43.637 42.059 -0.019 0.000 1.220 290 L HN 0.602 nan 8.230 nan 0.000 0.429 291 G N 2.186 111.011 108.800 0.042 0.000 3.122 291 G HA2 0.506 4.466 3.960 0.000 0.000 0.180 291 G HA3 0.506 4.466 3.960 0.000 0.000 0.180 291 G C -2.787 172.166 174.900 0.088 0.000 1.279 291 G CA -1.259 43.875 45.100 0.056 0.000 0.987 291 G HN 0.271 nan 8.290 nan 0.000 0.589 292 P HA 0.233 nan 4.420 nan 0.000 0.263 292 P C 0.742 178.112 177.300 0.117 0.000 1.195 292 P CA 1.965 65.124 63.100 0.098 0.000 0.762 292 P CB 0.977 32.722 31.700 0.075 0.000 0.799 293 G N 2.375 111.267 108.800 0.155 0.000 2.232 293 G HA2 -0.166 3.794 3.960 0.000 0.000 0.226 293 G HA3 -0.166 3.794 3.960 0.000 0.000 0.226 293 G C 0.476 175.535 174.900 0.265 0.000 0.996 293 G CA 0.011 45.222 45.100 0.185 0.000 0.626 293 G HN 0.811 nan 8.290 nan 0.000 0.509 294 A N 0.087 123.044 122.820 0.228 0.000 2.366 294 A HA 0.810 5.130 4.320 0.000 0.000 0.249 294 A C -0.102 177.656 177.584 0.289 0.000 1.084 294 A CA 0.717 52.889 52.037 0.223 0.000 0.794 294 A CB 0.146 19.221 19.000 0.126 0.000 1.034 294 A HN 1.774 nan 8.150 nan 0.000 0.491 295 F N -0.960 119.013 119.950 0.039 0.000 2.608 295 F HA 0.798 5.325 4.527 0.000 0.000 0.309 295 F C -0.998 174.766 175.800 -0.061 0.000 1.103 295 F CA -1.507 56.370 58.000 -0.205 0.000 0.954 295 F CB 1.203 40.006 39.000 -0.328 0.000 1.267 295 F HN 0.690 nan 8.300 nan 0.000 0.444 296 F N -0.516 119.357 119.950 -0.127 0.000 2.745 296 F HA 0.833 5.360 4.527 0.000 0.000 0.316 296 F C 0.542 176.363 175.800 0.035 0.000 1.155 296 F CA -1.304 56.622 58.000 -0.123 0.000 0.937 296 F CB 1.381 40.297 39.000 -0.139 0.000 1.361 296 F HN 1.180 nan 8.300 nan 0.000 0.472 297 G N 0.158 109.156 108.800 0.330 0.000 2.184 297 G HA2 -0.353 3.607 3.960 0.000 0.000 0.264 297 G HA3 -0.353 3.607 3.960 0.000 0.000 0.264 297 G C 0.575 175.529 174.900 0.091 0.000 0.975 297 G CA 0.760 46.009 45.100 0.249 0.000 0.642 297 G HN 0.901 nan 8.290 nan 0.000 0.536 298 E N -0.056 120.185 120.200 0.068 0.000 2.055 298 E HA -0.235 4.115 4.350 0.000 0.000 0.209 298 E C 2.563 179.237 176.600 0.123 0.000 1.036 298 E CA 1.947 58.402 56.400 0.091 0.000 0.849 298 E CB -0.295 29.401 29.700 -0.006 0.000 0.767 298 E HN 0.438 nan 8.360 nan 0.000 0.461 299 M N 0.226 119.870 119.600 0.073 0.000 2.192 299 M HA -0.225 4.255 4.480 0.000 0.000 0.256 299 M C 2.284 178.630 176.300 0.077 0.000 1.076 299 M CA 1.769 57.114 55.300 0.075 0.000 1.075 299 M CB -1.319 31.304 32.600 0.040 0.000 1.368 299 M HN 0.286 nan 8.290 nan 0.000 0.406 300 A N -0.089 122.763 122.820 0.054 0.000 1.972 300 A HA -0.105 4.215 4.320 0.000 0.000 0.219 300 A C 2.183 179.771 177.584 0.006 0.000 1.169 300 A CA 1.094 53.144 52.037 0.023 0.000 0.635 300 A CB -0.745 18.256 19.000 0.002 0.000 0.810 300 A HN 0.539 nan 8.150 nan 0.000 0.446 301 L N -1.695 119.522 121.223 -0.009 0.000 2.465 301 L HA 0.116 4.456 4.340 0.000 0.000 0.224 301 L C 1.998 178.927 176.870 0.098 0.000 1.145 301 L CA 0.812 55.620 54.840 -0.052 0.000 0.834 301 L CB -0.208 41.586 42.059 -0.441 0.000 0.944 301 L HN 0.420 nan 8.230 nan 0.000 0.451 302 I N -2.298 118.359 120.570 0.145 0.000 4.592 302 I HA 0.123 4.293 4.170 0.000 0.000 0.329 302 I C 0.148 176.331 176.117 0.111 0.000 1.309 302 I CA 0.262 61.668 61.300 0.177 0.000 1.243 302 I CB 0.981 39.152 38.000 0.285 0.000 1.241 302 I HN -0.037 nan 8.210 nan 0.000 0.434 303 S N -0.540 115.210 115.700 0.084 0.000 2.536 303 S HA 0.440 4.910 4.470 0.000 0.000 0.287 303 S C 0.699 175.324 174.600 0.041 0.000 1.101 303 S CA -0.317 57.917 58.200 0.057 0.000 0.950 303 S CB 1.756 64.986 63.200 0.050 0.000 1.056 303 S HN 0.238 nan 8.310 nan 0.000 0.481 304 G N 1.107 109.927 108.800 0.033 0.000 2.625 304 G HA2 -0.029 3.931 3.960 0.000 0.000 0.214 304 G HA3 -0.029 3.931 3.960 0.000 0.000 0.214 304 G C 0.401 175.315 174.900 0.024 0.000 1.132 304 G CA 0.100 45.215 45.100 0.026 0.000 0.782 304 G HN 0.788 nan 8.290 nan 0.000 0.538 305 E N 0.705 120.920 120.200 0.025 0.000 2.422 305 E HA 0.262 4.612 4.350 0.000 0.000 0.260 305 E C -2.373 174.241 176.600 0.022 0.000 1.108 305 E CA -1.573 54.839 56.400 0.021 0.000 0.943 305 E CB 0.333 30.045 29.700 0.019 0.000 0.961 305 E HN -0.027 nan 8.360 nan 0.000 0.443 306 P HA 0.079 nan 4.420 nan 0.000 0.279 306 P C -0.667 176.648 177.300 0.024 0.000 1.282 306 P CA -0.405 62.708 63.100 0.021 0.000 0.788 306 P CB 0.506 32.215 31.700 0.014 0.000 1.139 307 R N 0.522 121.039 120.500 0.029 0.000 2.351 307 R HA 0.081 4.422 4.340 0.000 0.000 0.318 307 R C 1.078 177.381 176.300 0.005 0.000 1.055 307 R CA 0.234 56.352 56.100 0.030 0.000 0.968 307 R CB -0.268 30.056 30.300 0.040 0.000 0.974 307 R HN 0.509 nan 8.270 nan 0.000 0.439 308 S N 1.036 116.734 115.700 -0.003 0.000 2.555 308 S HA 0.085 4.555 4.470 0.000 0.000 0.230 308 S C 0.772 175.349 174.600 -0.037 0.000 0.978 308 S CA 0.267 58.456 58.200 -0.019 0.000 0.934 308 S CB 0.256 63.444 63.200 -0.021 0.000 0.766 308 S HN 0.702 nan 8.310 nan 0.000 0.533 309 A N 0.157 122.947 122.820 -0.049 0.000 2.602 309 A HA 0.675 4.995 4.320 0.000 0.000 0.290 309 A C -0.702 176.826 177.584 -0.093 0.000 1.114 309 A CA -0.761 51.230 52.037 -0.078 0.000 0.683 309 A CB 0.760 19.695 19.000 -0.108 0.000 1.281 309 A HN 0.105 nan 8.150 nan 0.000 0.416 310 T N 1.388 115.879 114.554 -0.106 0.000 2.738 310 T HA 0.520 4.870 4.350 0.000 0.000 0.298 310 T C -0.546 174.047 174.700 -0.178 0.000 0.962 310 T CA -0.075 61.956 62.100 -0.114 0.000 0.972 310 T CB 0.416 69.234 68.868 -0.084 0.000 0.928 310 T HN 0.552 nan 8.240 nan 0.000 0.474 311 V N 4.259 124.033 119.914 -0.234 0.000 2.459 311 V HA 0.751 4.871 4.120 0.000 0.000 0.295 311 V C 0.101 176.036 176.094 -0.265 0.000 1.029 311 V CA -0.713 61.372 62.300 -0.360 0.000 0.874 311 V CB 1.627 33.028 31.823 -0.702 0.000 0.985 311 V HN 1.032 nan 8.190 nan 0.000 0.438 312 S N 3.106 118.672 115.700 -0.223 0.000 2.588 312 S HA 0.866 5.336 4.470 0.000 0.000 0.275 312 S C -0.387 174.140 174.600 -0.121 0.000 1.130 312 S CA -0.487 57.626 58.200 -0.145 0.000 0.855 312 S CB 1.908 65.047 63.200 -0.101 0.000 1.116 312 S HN 1.320 nan 8.310 nan 0.000 0.472 313 A N 0.863 123.637 122.820 -0.076 0.000 2.492 313 A HA 0.656 4.976 4.320 0.000 0.000 0.254 313 A C 1.268 178.826 177.584 -0.043 0.000 1.091 313 A CA -0.046 51.963 52.037 -0.046 0.000 0.768 313 A CB -0.383 18.606 19.000 -0.018 0.000 1.028 313 A HN 1.551 nan 8.150 nan 0.000 0.498 314 A N 2.778 125.574 122.820 -0.039 0.000 1.855 314 A HA 0.277 4.597 4.320 0.000 0.000 0.213 314 A C 1.471 179.044 177.584 -0.018 0.000 1.195 314 A CA 1.808 53.825 52.037 -0.034 0.000 0.610 314 A CB -0.692 18.287 19.000 -0.034 0.000 0.837 314 A HN 1.097 nan 8.150 nan 0.000 0.444 315 T N -3.713 110.836 114.554 -0.008 0.000 2.919 315 T HA 0.507 4.857 4.350 0.000 0.000 0.282 315 T C -0.017 174.687 174.700 0.006 0.000 1.020 315 T CA -0.354 61.746 62.100 0.000 0.000 0.994 315 T CB 0.733 69.605 68.868 0.006 0.000 1.180 315 T HN 0.054 nan 8.240 nan 0.000 0.566 316 T N 1.369 115.930 114.554 0.011 0.000 2.934 316 T HA 0.421 4.771 4.350 0.000 0.000 0.306 316 T C -0.238 174.478 174.700 0.026 0.000 1.042 316 T CA -0.196 61.915 62.100 0.017 0.000 1.145 316 T CB 0.050 68.930 68.868 0.019 0.000 0.982 316 T HN 0.520 nan 8.240 nan 0.000 0.544 317 V N 2.655 122.589 119.914 0.033 0.000 2.735 317 V HA 0.545 4.665 4.120 0.000 0.000 0.310 317 V C -0.000 176.131 176.094 0.063 0.000 1.061 317 V CA -0.872 61.457 62.300 0.048 0.000 0.913 317 V CB 2.334 34.187 31.823 0.050 0.000 1.005 317 V HN 0.852 nan 8.190 nan 0.000 0.428 318 S N 4.131 119.875 115.700 0.073 0.000 2.451 318 S HA 0.858 5.329 4.470 0.000 0.000 0.301 318 S C -0.829 173.838 174.600 0.111 0.000 1.116 318 S CA -0.376 57.873 58.200 0.082 0.000 1.093 318 S CB 0.363 63.604 63.200 0.068 0.000 1.017 318 S HN 0.526 nan 8.310 nan 0.000 0.482 319 L N 3.882 125.185 121.223 0.133 0.000 2.303 319 L HA 0.705 5.045 4.340 0.000 0.000 0.256 319 L C -1.208 175.769 176.870 0.178 0.000 1.034 319 L CA -0.993 53.959 54.840 0.187 0.000 0.832 319 L CB 1.802 44.017 42.059 0.259 0.000 1.403 319 L HN 0.450 nan 8.230 nan 0.000 0.419 320 L N 0.849 122.203 121.223 0.219 0.000 2.438 320 L HA 0.553 4.893 4.340 0.000 0.000 0.270 320 L C -0.722 176.273 176.870 0.208 0.000 0.972 320 L CA -0.314 54.624 54.840 0.163 0.000 0.831 320 L CB 2.247 44.352 42.059 0.077 0.000 1.273 320 L HN 0.700 nan 8.230 nan 0.000 0.405 321 S N 2.614 118.352 115.700 0.063 0.000 2.568 321 S HA 0.768 5.239 4.470 0.000 0.000 0.302 321 S C -0.988 173.582 174.600 -0.050 0.000 1.082 321 S CA -0.809 57.311 58.200 -0.133 0.000 1.009 321 S CB 2.591 65.545 63.200 -0.410 0.000 1.069 321 S HN 0.415 nan 8.310 nan 0.000 0.500 322 L N 2.545 123.721 121.223 -0.078 0.000 2.294 322 L HA 0.497 4.837 4.340 0.000 0.000 0.283 322 L C -0.578 176.247 176.870 -0.075 0.000 1.015 322 L CA -0.370 54.458 54.840 -0.021 0.000 0.831 322 L CB 0.478 42.563 42.059 0.044 0.000 1.217 322 L HN 0.988 nan 8.230 nan 0.000 0.420 323 H N 1.804 120.824 119.070 -0.083 0.000 2.732 323 H HA 0.136 4.692 4.556 0.000 0.000 0.351 323 H C 1.375 176.696 175.328 -0.013 0.000 1.090 323 H CA 1.341 57.349 56.048 -0.067 0.000 1.431 323 H CB 1.363 31.102 29.762 -0.038 0.000 1.447 323 H HN 0.836 nan 8.280 nan 0.000 0.582 324 S N 3.270 118.761 115.700 -0.348 0.000 2.368 324 S HA -0.288 4.182 4.470 0.000 0.000 0.226 324 S C 2.310 176.975 174.600 0.108 0.000 1.044 324 S CA 1.794 59.936 58.200 -0.097 0.000 1.062 324 S CB -0.629 62.467 63.200 -0.173 0.000 0.931 324 S HN 0.810 nan 8.310 nan 0.000 0.440 325 A N 1.089 124.032 122.820 0.205 0.000 1.908 325 A HA -0.147 4.173 4.320 0.000 0.000 0.218 325 A C 1.869 179.535 177.584 0.136 0.000 1.181 325 A CA 2.174 54.325 52.037 0.190 0.000 0.627 325 A CB -1.135 18.007 19.000 0.236 0.000 0.818 325 A HN 0.616 nan 8.150 nan 0.000 0.445 326 D N -1.454 119.047 120.400 0.169 0.000 2.178 326 D HA -0.086 4.554 4.640 0.000 0.000 0.202 326 D C 1.537 177.908 176.300 0.117 0.000 0.974 326 D CA 0.874 54.938 54.000 0.107 0.000 0.841 326 D CB -0.361 40.499 40.800 0.101 0.000 0.953 326 D HN 0.588 nan 8.370 nan 0.000 0.478 327 F N 1.247 121.171 119.950 -0.043 0.000 2.113 327 F HA -0.206 4.321 4.527 0.000 0.000 0.297 327 F C 2.217 177.965 175.800 -0.087 0.000 1.103 327 F CA 1.167 59.109 58.000 -0.097 0.000 1.248 327 F CB 0.112 39.013 39.000 -0.165 0.000 0.999 327 F HN -0.109 nan 8.300 nan 0.000 0.475 328 Q N 0.184 119.898 119.800 -0.143 0.000 2.170 328 Q HA -0.241 4.099 4.340 0.000 0.000 0.203 328 Q C 2.056 177.947 176.000 -0.182 0.000 0.976 328 Q CA 2.076 57.735 55.803 -0.240 0.000 0.858 328 Q CB -0.348 28.332 28.738 -0.096 0.000 0.907 328 Q HN 0.652 nan 8.270 nan 0.000 0.433 329 M N -1.116 118.425 119.600 -0.098 0.000 2.394 329 M HA -0.034 4.446 4.480 0.000 0.000 0.264 329 M C 1.545 177.789 176.300 -0.093 0.000 1.073 329 M CA 1.596 56.852 55.300 -0.072 0.000 1.111 329 M CB -0.237 32.344 32.600 -0.031 0.000 1.401 329 M HN 0.006 nan 8.290 nan 0.000 0.448 330 L N -0.600 120.548 121.223 -0.126 0.000 2.072 330 L HA -0.090 4.250 4.340 0.000 0.000 0.205 330 L C 2.461 179.223 176.870 -0.179 0.000 1.079 330 L CA 0.623 55.389 54.840 -0.124 0.000 0.752 330 L CB -0.767 41.239 42.059 -0.088 0.000 0.906 330 L HN 0.496 nan 8.230 nan 0.000 0.436 331 C N -1.280 117.830 119.300 -0.317 0.000 2.448 331 C HA -0.082 4.379 4.460 0.000 0.000 0.280 331 C C 3.256 178.141 174.990 -0.174 0.000 1.398 331 C CA 0.987 59.825 59.018 -0.300 0.000 1.774 331 C CB -0.527 26.926 27.740 -0.477 0.000 1.888 331 C HN 0.504 nan 8.230 nan 0.000 0.519 332 S N 0.353 115.965 115.700 -0.146 0.000 2.402 332 S HA -0.080 4.390 4.470 0.000 0.000 0.229 332 S C 2.096 176.656 174.600 -0.066 0.000 1.021 332 S CA 1.806 59.951 58.200 -0.091 0.000 0.974 332 S CB -0.277 62.878 63.200 -0.074 0.000 0.800 332 S HN 0.754 nan 8.310 nan 0.000 0.484 333 S N 0.594 116.254 115.700 -0.066 0.000 2.331 333 S HA 0.411 4.882 4.470 0.000 0.000 0.208 333 S C 1.189 175.766 174.600 -0.038 0.000 1.032 333 S CA 1.224 59.398 58.200 -0.042 0.000 0.991 333 S CB -1.001 62.178 63.200 -0.035 0.000 0.980 333 S HN 0.674 nan 8.310 nan 0.000 0.433 334 S N 2.018 117.694 115.700 -0.040 0.000 2.434 334 S HA 0.650 5.120 4.470 0.000 0.000 0.318 334 S C -1.850 172.727 174.600 -0.040 0.000 1.062 334 S CA -1.603 56.581 58.200 -0.026 0.000 1.116 334 S CB 0.651 63.847 63.200 -0.006 0.000 0.977 334 S HN 0.066 nan 8.310 nan 0.000 0.480 335 P HA -0.044 nan 4.420 nan 0.000 0.226 335 P C 1.778 179.068 177.300 -0.017 0.000 1.146 335 P CA 1.570 64.645 63.100 -0.041 0.000 0.773 335 P CB 0.247 31.930 31.700 -0.028 0.000 0.772 336 E N 0.152 120.354 120.200 0.003 0.000 2.038 336 E HA -0.223 4.127 4.350 0.000 0.000 0.195 336 E C 1.762 178.396 176.600 0.057 0.000 1.000 336 E CA 1.587 58.006 56.400 0.031 0.000 0.803 336 E CB -1.656 28.067 29.700 0.037 0.000 0.750 336 E HN 0.230 nan 8.360 nan 0.000 0.448 337 I N 0.956 121.560 120.570 0.056 0.000 2.121 337 I HA -0.372 3.798 4.170 0.000 0.000 0.243 337 I C 3.032 179.246 176.117 0.163 0.000 1.047 337 I CA 1.953 63.325 61.300 0.120 0.000 1.308 337 I CB -0.544 37.477 38.000 0.034 0.000 1.015 337 I HN 0.407 nan 8.210 nan 0.000 0.410 338 A N -0.338 122.497 122.820 0.025 0.000 1.930 338 A HA -0.209 4.112 4.320 0.000 0.000 0.217 338 A C 2.360 180.032 177.584 0.146 0.000 1.175 338 A CA 1.561 53.638 52.037 0.067 0.000 0.627 338 A CB -0.520 18.442 19.000 -0.064 0.000 0.815 338 A HN 0.470 nan 8.150 nan 0.000 0.443 339 E N -0.061 120.196 120.200 0.094 0.000 2.028 339 E HA -0.149 4.201 4.350 0.000 0.000 0.191 339 E C 1.973 178.634 176.600 0.101 0.000 0.988 339 E CA 1.356 57.805 56.400 0.082 0.000 0.799 339 E CB -0.201 29.529 29.700 0.051 0.000 0.755 339 E HN 0.690 nan 8.360 nan 0.000 0.447 340 I N 0.218 120.858 120.570 0.116 0.000 2.315 340 I HA -0.232 3.938 4.170 0.000 0.000 0.248 340 I C 2.358 178.538 176.117 0.105 0.000 1.117 340 I CA 0.677 62.034 61.300 0.095 0.000 1.404 340 I CB -0.313 37.746 38.000 0.098 0.000 1.071 340 I HN 0.073 nan 8.210 nan 0.000 0.419 341 F N 1.915 121.886 119.950 0.034 0.000 2.031 341 F HA -0.298 4.229 4.527 0.000 0.000 0.295 341 F C 3.024 178.817 175.800 -0.011 0.000 1.133 341 F CA 2.650 60.646 58.000 -0.006 0.000 1.188 341 F CB -0.677 38.424 39.000 0.167 0.000 0.974 341 F HN -0.101 nan 8.300 nan 0.000 0.473 342 R N 0.596 121.282 120.500 0.311 0.000 2.083 342 R HA -0.170 4.170 4.340 0.000 0.000 0.237 342 R C 2.260 178.582 176.300 0.037 0.000 1.137 342 R CA 2.728 58.929 56.100 0.170 0.000 0.951 342 R CB -2.144 28.260 30.300 0.175 0.000 0.851 342 R HN 0.473 nan 8.270 nan 0.000 0.434 343 K N 0.036 120.455 120.400 0.032 0.000 2.063 343 K HA -0.145 4.176 4.320 0.000 0.000 0.208 343 K C 2.543 179.116 176.600 -0.044 0.000 1.048 343 K CA 2.265 58.551 56.287 -0.001 0.000 0.928 343 K CB -1.492 31.013 32.500 0.008 0.000 0.713 343 K HN 0.638 nan 8.250 nan 0.000 0.442 344 T N 0.280 114.780 114.554 -0.091 0.000 2.701 344 T HA 0.089 4.439 4.350 0.000 0.000 0.263 344 T C 2.417 177.022 174.700 -0.158 0.000 1.040 344 T CA 1.469 63.487 62.100 -0.137 0.000 1.147 344 T CB -0.621 68.119 68.868 -0.213 0.000 0.865 344 T HN 0.653 nan 8.240 nan 0.000 0.426 345 A N 1.655 124.333 122.820 -0.235 0.000 1.896 345 A HA -0.143 4.178 4.320 0.000 0.000 0.220 345 A C 2.337 179.862 177.584 -0.099 0.000 1.206 345 A CA 1.750 53.660 52.037 -0.211 0.000 0.647 345 A CB -1.098 17.756 19.000 -0.242 0.000 0.828 345 A HN 0.497 nan 8.150 nan 0.000 0.455 346 L N -1.152 120.035 121.223 -0.060 0.000 2.044 346 L HA -0.153 4.188 4.340 0.000 0.000 0.205 346 L C 2.461 179.311 176.870 -0.033 0.000 1.075 346 L CA 1.487 56.308 54.840 -0.032 0.000 0.747 346 L CB -0.792 41.261 42.059 -0.011 0.000 0.903 346 L HN 0.447 nan 8.230 nan 0.000 0.435 347 E N 0.493 120.671 120.200 -0.037 0.000 2.331 347 E HA -0.203 4.147 4.350 0.000 0.000 0.199 347 E C 2.138 178.718 176.600 -0.033 0.000 1.008 347 E CA 0.904 57.286 56.400 -0.031 0.000 0.843 347 E CB -0.100 29.582 29.700 -0.030 0.000 0.761 347 E HN 0.529 nan 8.360 nan 0.000 0.507 348 A N 1.708 124.502 122.820 -0.043 0.000 1.874 348 A HA 0.046 4.366 4.320 0.000 0.000 0.214 348 A C 1.927 179.491 177.584 -0.034 0.000 1.189 348 A CA 1.010 53.023 52.037 -0.039 0.000 0.615 348 A CB -0.713 18.260 19.000 -0.046 0.000 0.830 348 A HN 0.252 nan 8.150 nan 0.000 0.443 349 R N 0.000 120.479 120.500 -0.035 0.000 2.786 349 R HA 0.000 4.340 4.340 0.000 0.000 0.208 349 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 349 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535