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 1gn1_1_E DATA FIRST_RESID 216 DATA SEQUENCE RGVMINKDVT HPRMRRYIKN PRIVLLDSSL EYXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXEYI HQLCEDIIQL KPDVVITEKG ISDLAQHYLM RANVTAIRRV DATA SEQUENCE RKTDNNRIAR ACGARIVSRP EELREDDVGT GAGLLEIKKI GDEYFTFITD DATA SEQUENCE cKDPKAcTIL 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 216 R HA 0.000 nan 4.340 nan 0.000 0.208 216 R C 0.000 176.333 176.300 0.055 0.000 0.893 216 R CA 0.000 56.124 56.100 0.041 0.000 0.921 216 R CB 0.000 30.315 30.300 0.026 0.000 0.687 217 G N -0.351 108.484 108.800 0.059 0.000 2.441 217 G HA2 0.539 4.499 3.960 -0.000 0.000 0.222 217 G HA3 0.539 4.499 3.960 -0.000 0.000 0.222 217 G C -1.655 173.279 174.900 0.056 0.000 1.254 217 G CA 0.381 45.519 45.100 0.064 0.000 0.959 217 G HN 1.558 nan 8.290 nan 0.000 0.474 218 V N 0.959 120.906 119.914 0.056 0.000 2.789 218 V HA 0.789 4.909 4.120 -0.000 0.000 0.311 218 V C -0.320 175.755 176.094 -0.031 0.000 1.073 218 V CA -0.446 61.863 62.300 0.016 0.000 0.921 218 V CB 1.865 33.690 31.823 0.004 0.000 1.009 218 V HN 0.920 nan 8.190 nan 0.000 0.426 219 M N 6.862 126.407 119.600 -0.092 0.000 2.142 219 M HA 0.699 5.179 4.480 -0.000 0.000 0.299 219 M C -1.527 174.696 176.300 -0.128 0.000 0.960 219 M CA -0.549 54.589 55.300 -0.271 0.000 0.920 219 M CB 1.352 33.725 32.600 -0.378 0.000 1.541 219 M HN 0.798 nan 8.290 nan 0.000 0.429 220 I N 1.478 121.975 120.570 -0.120 0.000 2.569 220 I HA 0.446 4.616 4.170 -0.000 0.000 0.296 220 I C -0.565 175.486 176.117 -0.109 0.000 1.028 220 I CA -0.736 60.527 61.300 -0.063 0.000 1.082 220 I CB 2.025 39.984 38.000 -0.068 0.000 1.264 220 I HN 0.766 nan 8.210 nan 0.000 0.429 221 N N 5.821 124.406 118.700 -0.192 0.000 2.971 221 N HA 0.102 4.842 4.740 -0.000 0.000 0.294 221 N C -1.095 174.205 175.510 -0.351 0.000 1.210 221 N CA 0.022 52.743 53.050 -0.547 0.000 1.157 221 N CB 0.248 38.468 38.487 -0.445 0.000 1.450 221 N HN 0.494 nan 8.380 nan 0.000 0.527 222 K N 1.179 121.421 120.400 -0.264 0.000 2.533 222 K HA 0.320 4.639 4.320 -0.000 0.000 0.272 222 K C -1.285 175.259 176.600 -0.093 0.000 0.985 222 K CA -0.676 55.520 56.287 -0.151 0.000 0.876 222 K CB 1.754 34.192 32.500 -0.102 0.000 1.452 222 K HN 0.315 nan 8.250 nan 0.000 0.439 223 D N -0.244 120.096 120.400 -0.099 0.000 2.552 223 D HA 0.379 5.019 4.640 -0.000 0.000 0.239 223 D C -0.644 175.576 176.300 -0.132 0.000 1.139 223 D CA -0.623 53.295 54.000 -0.136 0.000 0.914 223 D CB 1.722 42.327 40.800 -0.325 0.000 1.461 223 D HN 0.271 nan 8.370 nan 0.000 0.462 224 V N -0.016 119.817 119.914 -0.135 0.000 3.178 224 V HA 0.219 4.339 4.120 -0.000 0.000 0.306 224 V C 1.546 177.583 176.094 -0.095 0.000 1.107 224 V CA 0.723 62.972 62.300 -0.086 0.000 1.195 224 V CB 0.171 31.957 31.823 -0.061 0.000 0.993 224 V HN 0.802 nan 8.190 nan 0.000 0.493 225 T N -1.459 113.064 114.554 -0.052 0.000 2.896 225 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 225 T C 0.792 175.455 174.700 -0.061 0.000 1.050 225 T CA 1.230 63.296 62.100 -0.057 0.000 1.140 225 T CB -0.355 68.496 68.868 -0.029 0.000 0.877 225 T HN 0.891 nan 8.240 nan 0.000 0.457 226 H N 1.454 120.472 119.070 -0.087 0.000 2.529 226 H HA 0.379 4.935 4.556 -0.000 0.000 0.348 226 H C -2.160 173.114 175.328 -0.090 0.000 1.079 226 H CA -2.442 53.554 56.048 -0.087 0.000 1.198 226 H CB 2.423 32.130 29.762 -0.090 0.000 1.521 226 H HN -0.129 nan 8.280 nan 0.000 0.514 227 P HA -0.263 nan 4.420 nan 0.000 0.214 227 P C 1.708 179.053 177.300 0.075 0.000 1.172 227 P CA 2.945 66.100 63.100 0.090 0.000 0.925 227 P CB 0.247 32.002 31.700 0.091 0.000 0.793 228 R N -0.336 120.212 120.500 0.080 0.000 2.154 228 R HA -0.146 4.194 4.340 -0.000 0.000 0.248 228 R C 1.505 177.781 176.300 -0.040 0.000 1.155 228 R CA 1.591 57.671 56.100 -0.033 0.000 0.979 228 R CB -2.118 28.090 30.300 -0.153 0.000 0.869 228 R HN 0.305 nan 8.270 nan 0.000 0.452 229 M N 0.941 120.523 119.600 -0.030 0.000 2.246 229 M HA 0.087 4.567 4.480 -0.000 0.000 0.327 229 M C 0.263 176.566 176.300 0.005 0.000 1.090 229 M CA 0.181 55.468 55.300 -0.021 0.000 1.087 229 M CB 0.459 33.055 32.600 -0.006 0.000 1.587 229 M HN 0.284 nan 8.290 nan 0.000 0.444 230 R N 1.232 121.741 120.500 0.015 0.000 2.484 230 R HA 0.083 4.423 4.340 -0.000 0.000 0.293 230 R C 1.165 177.504 176.300 0.064 0.000 1.023 230 R CA 0.251 56.379 56.100 0.047 0.000 1.037 230 R CB 0.174 30.505 30.300 0.051 0.000 0.951 230 R HN 0.830 nan 8.270 nan 0.000 0.418 231 R N 2.781 123.342 120.500 0.103 0.000 2.334 231 R HA 0.012 4.352 4.340 -0.000 0.000 0.216 231 R C -0.320 176.095 176.300 0.191 0.000 0.905 231 R CA 0.598 56.776 56.100 0.130 0.000 1.064 231 R CB 0.160 30.549 30.300 0.148 0.000 1.046 231 R HN 0.667 nan 8.270 nan 0.000 0.508 232 Y N -0.490 119.840 120.300 0.049 0.000 2.354 232 Y HA 0.682 5.232 4.550 -0.000 0.000 0.330 232 Y C -1.300 174.621 175.900 0.034 0.000 1.011 232 Y CA -1.836 56.292 58.100 0.047 0.000 1.099 232 Y CB 1.663 40.147 38.460 0.040 0.000 1.179 232 Y HN 0.043 nan 8.280 nan 0.000 0.442 233 I N 6.572 127.028 120.570 -0.191 0.000 2.610 233 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 233 I C -1.459 174.559 176.117 -0.166 0.000 1.163 233 I CA -1.191 60.067 61.300 -0.069 0.000 1.044 233 I CB 2.095 40.078 38.000 -0.028 0.000 1.251 233 I HN 0.452 nan 8.210 nan 0.000 0.424 234 K N 3.794 124.167 120.400 -0.045 0.000 2.205 234 K HA 0.411 4.731 4.320 -0.000 0.000 0.279 234 K C -0.110 176.479 176.600 -0.017 0.000 1.027 234 K CA -0.553 55.713 56.287 -0.034 0.000 0.932 234 K CB 0.046 32.581 32.500 0.058 0.000 1.032 234 K HN 0.457 nan 8.250 nan 0.000 0.466 235 N N 0.822 119.508 118.700 -0.023 0.000 2.678 235 N HA -0.151 4.589 4.740 -0.000 0.000 0.268 235 N C -2.510 172.994 175.510 -0.009 0.000 1.010 235 N CA 0.402 53.445 53.050 -0.011 0.000 0.784 235 N CB -1.246 37.241 38.487 0.001 0.000 0.905 235 N HN 0.585 nan 8.380 nan 0.000 0.552 236 P HA 0.261 nan 4.420 nan 0.000 0.274 236 P C -0.070 177.227 177.300 -0.005 0.000 1.256 236 P CA -0.140 62.953 63.100 -0.012 0.000 0.795 236 P CB 0.590 32.278 31.700 -0.020 0.000 1.038 237 R N 1.728 122.227 120.500 -0.002 0.000 2.278 237 R HA 0.420 4.760 4.340 -0.000 0.000 0.322 237 R C -0.060 176.240 176.300 -0.000 0.000 1.058 237 R CA -0.461 55.639 56.100 0.000 0.000 0.991 237 R CB -1.022 29.279 30.300 0.002 0.000 1.140 237 R HN 0.484 nan 8.270 nan 0.000 0.518 238 I N 1.753 122.322 120.570 -0.001 0.000 2.428 238 I HA 0.408 4.577 4.170 -0.000 0.000 0.289 238 I C -0.312 175.806 176.117 0.001 0.000 1.019 238 I CA -1.078 60.221 61.300 -0.001 0.000 1.351 238 I CB 2.083 40.082 38.000 -0.002 0.000 1.412 238 I HN 0.241 nan 8.210 nan 0.000 0.513 239 V N 7.218 127.133 119.914 0.002 0.000 2.443 239 V HA 0.316 4.436 4.120 -0.000 0.000 0.293 239 V C -0.376 175.720 176.094 0.002 0.000 1.021 239 V CA -0.618 61.683 62.300 0.003 0.000 0.848 239 V CB 1.681 33.507 31.823 0.005 0.000 0.998 239 V HN 0.338 nan 8.190 nan 0.000 0.424 240 L N 6.350 127.575 121.223 0.002 0.000 2.307 240 L HA 0.639 4.979 4.340 -0.000 0.000 0.282 240 L C -0.136 176.735 176.870 0.003 0.000 1.051 240 L CA 0.015 54.856 54.840 0.001 0.000 0.804 240 L CB 1.246 43.305 42.059 0.000 0.000 1.197 240 L HN 0.444 nan 8.230 nan 0.000 0.431 241 L N 1.969 123.193 121.223 0.002 0.000 2.350 241 L HA 0.495 4.834 4.340 -0.000 0.000 0.260 241 L C -0.253 176.619 176.870 0.003 0.000 1.015 241 L CA -0.605 54.237 54.840 0.004 0.000 0.821 241 L CB 2.327 44.390 42.059 0.006 0.000 1.370 241 L HN 0.643 nan 8.230 nan 0.000 0.416 242 D N -2.102 118.301 120.400 0.005 0.000 2.520 242 D HA 0.057 4.697 4.640 -0.000 0.000 0.223 242 D C 0.336 176.640 176.300 0.007 0.000 1.186 242 D CA -0.089 53.913 54.000 0.004 0.000 0.821 242 D CB 0.529 41.331 40.800 0.004 0.000 1.072 242 D HN 0.362 nan 8.370 nan 0.000 0.518 243 S N -1.067 114.639 115.700 0.010 0.000 2.722 243 S HA 0.636 5.106 4.470 -0.000 0.000 0.292 243 S C 0.073 174.681 174.600 0.013 0.000 1.135 243 S CA -0.742 57.467 58.200 0.015 0.000 1.003 243 S CB 1.641 64.854 63.200 0.021 0.000 1.067 243 S HN 0.020 nan 8.310 nan 0.000 0.546 244 S N -0.161 115.550 115.700 0.018 0.000 2.585 244 S HA 0.540 5.010 4.470 -0.000 0.000 0.277 244 S C -0.428 174.180 174.600 0.013 0.000 1.241 244 S CA -0.749 57.459 58.200 0.015 0.000 1.041 244 S CB 0.062 63.274 63.200 0.019 0.000 0.987 244 S HN 0.573 nan 8.310 nan 0.000 0.512 245 L N 4.153 125.377 121.223 0.001 0.000 3.154 245 L HA 0.454 4.794 4.340 -0.000 0.000 0.266 245 L C 0.780 177.634 176.870 -0.027 0.000 1.300 245 L CA 0.543 55.375 54.840 -0.013 0.000 1.028 245 L CB -0.382 41.673 42.059 -0.007 0.000 1.412 245 L HN 0.749 nan 8.230 nan 0.000 0.564 246 E N -1.618 118.575 120.200 -0.013 0.000 2.539 246 E HA 0.409 4.759 4.350 -0.000 0.000 0.215 246 E C -0.055 176.552 176.600 0.013 0.000 0.965 246 E CA 0.211 56.605 56.400 -0.010 0.000 1.019 246 E CB 0.954 30.655 29.700 0.003 0.000 1.059 246 E HN 0.277 nan 8.360 nan 0.000 0.496 274 Y N -2.166 117.987 120.300 -0.245 0.000 2.430 274 Y HA 0.508 5.058 4.550 -0.000 0.000 0.254 274 Y C 2.220 178.082 175.900 -0.063 0.000 1.088 274 Y CA 1.307 59.264 58.100 -0.238 0.000 1.267 274 Y CB 0.106 38.504 38.460 -0.103 0.000 1.204 274 Y HN 0.526 nan 8.280 nan 0.000 0.515 275 I N 0.989 121.301 120.570 -0.431 0.000 2.530 275 I HA -0.237 3.933 4.170 -0.000 0.000 0.257 275 I C 2.088 178.256 176.117 0.084 0.000 1.179 275 I CA 2.349 63.452 61.300 -0.327 0.000 1.440 275 I CB -1.873 36.067 38.000 -0.100 0.000 1.087 275 I HN 0.678 nan 8.210 nan 0.000 0.440 276 H N -0.571 118.521 119.070 0.037 0.000 2.319 276 H HA -0.289 4.266 4.556 -0.000 0.000 0.297 276 H C 2.340 177.619 175.328 -0.083 0.000 1.097 276 H CA 1.606 57.624 56.048 -0.049 0.000 1.285 276 H CB -0.089 29.597 29.762 -0.127 0.000 1.368 276 H HN 0.650 nan 8.280 nan 0.000 0.495 277 Q N 1.994 121.840 119.800 0.077 0.000 2.077 277 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 277 Q C 2.329 178.351 176.000 0.036 0.000 0.989 277 Q CA 1.635 57.469 55.803 0.052 0.000 0.853 277 Q CB -0.552 28.245 28.738 0.098 0.000 0.907 277 Q HN 0.586 nan 8.270 nan 0.000 0.418 278 L N -0.920 120.311 121.223 0.014 0.000 2.012 278 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 278 L C 2.642 179.526 176.870 0.023 0.000 1.073 278 L CA 1.382 56.229 54.840 0.011 0.000 0.748 278 L CB -1.269 40.765 42.059 -0.042 0.000 0.891 278 L HN 0.270 nan 8.230 nan 0.000 0.431 279 C N 0.175 119.501 119.300 0.043 0.000 2.429 279 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 279 C C 2.788 177.788 174.990 0.018 0.000 1.262 279 C CA 0.815 59.868 59.018 0.058 0.000 1.733 279 C CB -0.697 27.130 27.740 0.144 0.000 2.010 279 C HN 0.516 nan 8.230 nan 0.000 0.483 280 E N 1.045 121.239 120.200 -0.010 0.000 2.118 280 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 280 E C 1.506 178.104 176.600 -0.004 0.000 0.992 280 E CA 1.419 57.804 56.400 -0.024 0.000 0.804 280 E CB -0.296 29.383 29.700 -0.036 0.000 0.741 280 E HN 0.576 nan 8.360 nan 0.000 0.458 281 D N -0.527 119.877 120.400 0.008 0.000 2.144 281 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 281 D C 1.749 178.055 176.300 0.011 0.000 0.984 281 D CA 0.867 54.874 54.000 0.012 0.000 0.834 281 D CB -0.033 40.779 40.800 0.019 0.000 0.955 281 D HN 0.223 nan 8.370 nan 0.000 0.465 282 I N 0.329 120.907 120.570 0.014 0.000 2.163 282 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 282 I C 2.225 178.348 176.117 0.010 0.000 1.081 282 I CA 0.798 62.106 61.300 0.014 0.000 1.353 282 I CB -0.344 37.667 38.000 0.019 0.000 1.054 282 I HN -0.028 nan 8.210 nan 0.000 0.407 283 I N 1.257 121.833 120.570 0.009 0.000 2.264 283 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 283 I C 3.031 179.148 176.117 0.001 0.000 1.111 283 I CA 1.720 63.023 61.300 0.005 0.000 1.382 283 I CB -1.043 36.957 38.000 -0.001 0.000 1.060 283 I HN 0.383 nan 8.210 nan 0.000 0.418 284 Q N 1.006 120.805 119.800 -0.001 0.000 2.561 284 Q HA 0.083 4.423 4.340 -0.000 0.000 0.217 284 Q C 1.828 177.829 176.000 0.002 0.000 0.980 284 Q CA 1.601 57.404 55.803 -0.001 0.000 0.927 284 Q CB -1.511 27.227 28.738 -0.001 0.000 0.980 284 Q HN 0.693 nan 8.270 nan 0.000 0.525 285 L N -3.354 117.871 121.223 0.003 0.000 2.664 285 L HA 0.752 5.092 4.340 -0.000 0.000 0.233 285 L C 1.816 178.688 176.870 0.004 0.000 1.113 285 L CA 1.508 56.350 54.840 0.004 0.000 0.896 285 L CB -1.415 40.648 42.059 0.005 0.000 1.163 285 L HN 1.177 nan 8.230 nan 0.000 0.497 286 K N 0.340 120.742 120.400 0.003 0.000 3.257 286 K HA -0.111 4.209 4.320 -0.000 0.000 0.270 286 K C -1.615 174.988 176.600 0.004 0.000 0.984 286 K CA 0.921 57.210 56.287 0.003 0.000 0.739 286 K CB -3.125 29.377 32.500 0.003 0.000 1.351 286 K HN 0.925 nan 8.250 nan 0.000 0.463 287 P HA 0.544 nan 4.420 nan 0.000 0.283 287 P C -0.404 176.899 177.300 0.005 0.000 1.271 287 P CA -0.309 62.794 63.100 0.005 0.000 0.841 287 P CB 1.383 33.086 31.700 0.005 0.000 1.122 288 D N -0.469 119.933 120.400 0.003 0.000 2.338 288 D HA 0.085 4.725 4.640 -0.000 0.000 0.224 288 D C 0.350 176.652 176.300 0.003 0.000 0.967 288 D CA 1.045 55.047 54.000 0.004 0.000 0.896 288 D CB 0.528 41.329 40.800 0.003 0.000 1.028 288 D HN 0.092 nan 8.370 nan 0.000 0.493 289 V N 1.173 121.088 119.914 0.001 0.000 2.735 289 V HA 0.422 4.542 4.120 -0.000 0.000 0.310 289 V C -0.267 175.828 176.094 0.001 0.000 1.061 289 V CA -0.797 61.503 62.300 0.000 0.000 0.913 289 V CB 2.964 34.785 31.823 -0.002 0.000 1.005 289 V HN -0.246 nan 8.190 nan 0.000 0.428 290 V N 5.332 125.247 119.914 0.001 0.000 2.482 290 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 290 V C -0.530 175.563 176.094 -0.002 0.000 1.026 290 V CA -0.244 62.057 62.300 0.002 0.000 0.856 290 V CB 1.641 33.468 31.823 0.007 0.000 1.001 290 V HN 0.681 nan 8.190 nan 0.000 0.424 291 I N 3.670 124.238 120.570 -0.003 0.000 2.474 291 I HA 0.662 4.832 4.170 -0.000 0.000 0.294 291 I C -0.028 176.086 176.117 -0.006 0.000 1.005 291 I CA -0.295 61.000 61.300 -0.008 0.000 1.113 291 I CB 2.317 40.311 38.000 -0.010 0.000 1.289 291 I HN 0.593 nan 8.210 nan 0.000 0.436 292 T N 2.607 117.156 114.554 -0.009 0.000 2.896 292 T HA 0.295 4.645 4.350 -0.000 0.000 0.297 292 T C 0.471 175.165 174.700 -0.010 0.000 1.108 292 T CA -0.416 61.680 62.100 -0.006 0.000 1.004 292 T CB 1.781 70.647 68.868 -0.003 0.000 1.159 292 T HN 0.708 nan 8.240 nan 0.000 0.499 293 E N 0.789 120.985 120.200 -0.007 0.000 2.285 293 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 293 E C 0.833 177.427 176.600 -0.009 0.000 0.997 293 E CA 0.518 56.913 56.400 -0.009 0.000 0.845 293 E CB 0.288 29.985 29.700 -0.006 0.000 0.782 293 E HN 0.316 nan 8.360 nan 0.000 0.491 294 K N 0.186 120.583 120.400 -0.006 0.000 2.727 294 K HA 0.366 4.686 4.320 -0.000 0.000 0.299 294 K C 0.631 177.225 176.600 -0.009 0.000 0.996 294 K CA -0.381 55.903 56.287 -0.005 0.000 1.212 294 K CB -0.354 32.147 32.500 0.001 0.000 1.529 294 K HN 0.009 nan 8.250 nan 0.000 0.646 295 G N 0.063 108.859 108.800 -0.007 0.000 2.521 295 G HA2 0.647 4.607 3.960 -0.000 0.000 0.323 295 G HA3 0.647 4.607 3.960 -0.000 0.000 0.323 295 G C -0.689 174.205 174.900 -0.011 0.000 1.211 295 G CA -0.692 44.401 45.100 -0.012 0.000 0.979 295 G HN 0.309 nan 8.290 nan 0.000 0.490 296 I N 1.128 121.689 120.570 -0.015 0.000 2.468 296 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 296 I C 0.539 176.644 176.117 -0.020 0.000 1.039 296 I CA -0.691 60.600 61.300 -0.015 0.000 1.074 296 I CB 2.084 40.077 38.000 -0.012 0.000 1.228 296 I HN 0.601 nan 8.210 nan 0.000 0.436 297 S N 2.391 118.078 115.700 -0.023 0.000 2.576 297 S HA 0.071 4.540 4.470 -0.000 0.000 0.272 297 S C 0.555 175.134 174.600 -0.035 0.000 1.352 297 S CA -0.243 57.940 58.200 -0.029 0.000 1.021 297 S CB 1.032 64.212 63.200 -0.035 0.000 0.887 297 S HN 0.591 nan 8.310 nan 0.000 0.542 298 D N 0.512 120.890 120.400 -0.038 0.000 2.144 298 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 298 D C 1.690 177.957 176.300 -0.055 0.000 0.984 298 D CA 0.902 54.882 54.000 -0.033 0.000 0.834 298 D CB -0.338 40.443 40.800 -0.031 0.000 0.955 298 D HN 0.424 nan 8.370 nan 0.000 0.465 299 L N 0.725 121.879 121.223 -0.115 0.000 2.017 299 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 299 L C 2.067 178.735 176.870 -0.336 0.000 1.073 299 L CA 1.696 56.369 54.840 -0.278 0.000 0.745 299 L CB -0.857 41.057 42.059 -0.242 0.000 0.894 299 L HN 0.022 nan 8.230 nan 0.000 0.432 300 A N -0.994 121.747 122.820 -0.131 0.000 1.908 300 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 300 A C 2.316 179.900 177.584 0.000 0.000 1.181 300 A CA 1.847 53.873 52.037 -0.018 0.000 0.627 300 A CB -0.817 18.187 19.000 0.006 0.000 0.818 300 A HN 0.685 nan 8.150 nan 0.000 0.445 301 Q N -1.549 118.246 119.800 -0.008 0.000 2.226 301 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 301 Q C 1.926 177.945 176.000 0.032 0.000 0.975 301 Q CA 1.638 57.459 55.803 0.030 0.000 0.866 301 Q CB -0.236 28.530 28.738 0.048 0.000 0.915 301 Q HN 0.825 nan 8.270 nan 0.000 0.440 302 H N -0.911 118.087 119.070 -0.121 0.000 2.497 302 H HA -0.047 4.509 4.556 -0.000 0.000 0.282 302 H C 0.869 176.133 175.328 -0.105 0.000 1.003 302 H CA 0.955 56.908 56.048 -0.159 0.000 1.307 302 H CB 0.320 29.922 29.762 -0.266 0.000 1.437 302 H HN 0.325 nan 8.280 nan 0.000 0.544 303 Y N 0.549 120.923 120.300 0.124 0.000 2.231 303 Y HA -0.038 4.511 4.550 -0.000 0.000 0.294 303 Y C 2.785 178.691 175.900 0.010 0.000 1.120 303 Y CA 0.382 58.513 58.100 0.051 0.000 1.141 303 Y CB -0.665 37.792 38.460 -0.005 0.000 1.022 303 Y HN 0.063 nan 8.280 nan 0.000 0.523 304 L N -0.605 120.713 121.223 0.159 0.000 2.046 304 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 304 L C 2.624 179.508 176.870 0.022 0.000 1.077 304 L CA 1.352 56.236 54.840 0.073 0.000 0.747 304 L CB -0.568 41.520 42.059 0.048 0.000 0.896 304 L HN 0.244 nan 8.230 nan 0.000 0.432 305 M N 0.328 119.914 119.600 -0.022 0.000 2.159 305 M HA -0.226 4.254 4.480 -0.000 0.000 0.263 305 M C 2.328 178.571 176.300 -0.095 0.000 1.063 305 M CA 1.751 56.989 55.300 -0.104 0.000 1.110 305 M CB -0.739 31.712 32.600 -0.248 0.000 1.374 305 M HN 0.194 nan 8.290 nan 0.000 0.411 306 R N 0.144 120.618 120.500 -0.043 0.000 2.189 306 R HA 0.011 4.350 4.340 -0.000 0.000 0.218 306 R C 1.305 177.609 176.300 0.007 0.000 1.074 306 R CA 1.139 57.236 56.100 -0.006 0.000 0.991 306 R CB -0.125 30.233 30.300 0.096 0.000 0.883 306 R HN 0.446 nan 8.270 nan 0.000 0.457 307 A N 0.453 123.283 122.820 0.016 0.000 2.415 307 A HA 0.105 4.425 4.320 -0.000 0.000 0.248 307 A C 0.149 177.732 177.584 -0.001 0.000 1.299 307 A CA -0.077 51.966 52.037 0.010 0.000 0.899 307 A CB -0.227 18.783 19.000 0.017 0.000 0.997 307 A HN 0.571 nan 8.150 nan 0.000 0.506 308 N N -1.295 117.397 118.700 -0.013 0.000 2.740 308 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 308 N C -0.868 174.638 175.510 -0.007 0.000 1.062 308 N CA 0.951 53.992 53.050 -0.015 0.000 0.704 308 N CB -1.226 37.257 38.487 -0.008 0.000 0.968 308 N HN 0.201 nan 8.380 nan 0.000 0.547 309 V N 0.638 120.548 119.914 -0.007 0.000 2.384 309 V HA 0.373 4.493 4.120 -0.000 0.000 0.287 309 V C 0.696 176.789 176.094 -0.003 0.000 1.020 309 V CA -0.595 61.706 62.300 0.000 0.000 0.850 309 V CB 1.853 33.681 31.823 0.008 0.000 0.987 309 V HN 0.172 nan 8.190 nan 0.000 0.436 310 T N 4.723 119.276 114.554 -0.000 0.000 2.869 310 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 310 T C 0.153 174.853 174.700 -0.000 0.000 0.987 310 T CA -0.012 62.088 62.100 -0.001 0.000 1.109 310 T CB 1.140 70.010 68.868 0.003 0.000 0.932 310 T HN 0.926 nan 8.240 nan 0.000 0.518 311 A N 3.889 126.708 122.820 -0.001 0.000 2.355 311 A HA 0.806 5.126 4.320 -0.000 0.000 0.317 311 A C -0.671 176.904 177.584 -0.014 0.000 1.094 311 A CA -0.738 51.297 52.037 -0.003 0.000 0.764 311 A CB 0.766 19.768 19.000 0.003 0.000 1.230 311 A HN 0.832 nan 8.150 nan 0.000 0.448 312 I N 2.588 123.147 120.570 -0.017 0.000 2.465 312 I HA 0.513 4.683 4.170 -0.000 0.000 0.291 312 I C 0.269 176.370 176.117 -0.026 0.000 1.014 312 I CA -0.662 60.621 61.300 -0.028 0.000 1.093 312 I CB 2.053 40.035 38.000 -0.029 0.000 1.267 312 I HN 0.947 nan 8.210 nan 0.000 0.431 313 R N 4.780 125.260 120.500 -0.033 0.000 2.902 313 R HA 0.665 5.005 4.340 -0.000 0.000 0.258 313 R C -0.422 175.858 176.300 -0.033 0.000 1.071 313 R CA -0.784 55.299 56.100 -0.029 0.000 1.024 313 R CB 0.945 31.228 30.300 -0.028 0.000 1.184 313 R HN 0.420 nan 8.270 nan 0.000 0.492 314 R N -0.624 119.860 120.500 -0.027 0.000 3.333 314 R HA -0.101 4.239 4.340 -0.000 0.000 0.256 314 R C -0.879 175.403 176.300 -0.031 0.000 1.010 314 R CA 0.394 56.477 56.100 -0.027 0.000 0.680 314 R CB -2.621 27.660 30.300 -0.032 0.000 1.102 314 R HN 0.497 nan 8.270 nan 0.000 0.440 315 V N 0.793 120.691 119.914 -0.027 0.000 2.546 315 V HA 0.494 4.614 4.120 -0.000 0.000 0.284 315 V C 1.642 177.722 176.094 -0.023 0.000 1.050 315 V CA 0.196 62.478 62.300 -0.029 0.000 0.981 315 V CB 1.429 33.236 31.823 -0.026 0.000 0.990 315 V HN 0.576 nan 8.190 nan 0.000 0.474 316 R N 2.996 123.482 120.500 -0.024 0.000 2.756 316 R HA 0.408 4.747 4.340 -0.000 0.000 0.264 316 R C 1.412 177.705 176.300 -0.013 0.000 1.026 316 R CA 0.588 56.678 56.100 -0.017 0.000 1.121 316 R CB -0.688 29.602 30.300 -0.017 0.000 0.999 316 R HN 1.040 nan 8.270 nan 0.000 0.449 317 K N 0.767 121.162 120.400 -0.009 0.000 2.097 317 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 317 K C 2.504 179.101 176.600 -0.005 0.000 1.050 317 K CA 2.384 58.667 56.287 -0.006 0.000 0.938 317 K CB -1.191 31.307 32.500 -0.004 0.000 0.718 317 K HN 1.055 nan 8.250 nan 0.000 0.442 318 T N -0.354 114.197 114.554 -0.005 0.000 2.674 318 T HA -0.205 4.144 4.350 -0.000 0.000 0.265 318 T C 1.640 176.337 174.700 -0.005 0.000 1.039 318 T CA 1.410 63.507 62.100 -0.004 0.000 1.150 318 T CB -0.440 68.426 68.868 -0.003 0.000 0.864 318 T HN 0.470 nan 8.240 nan 0.000 0.427 319 D N 1.451 121.846 120.400 -0.009 0.000 2.123 319 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 319 D C 2.211 178.504 176.300 -0.010 0.000 0.992 319 D CA 1.130 55.123 54.000 -0.011 0.000 0.833 319 D CB -0.689 40.099 40.800 -0.019 0.000 0.954 319 D HN 0.351 nan 8.370 nan 0.000 0.455 320 N N 0.733 119.427 118.700 -0.010 0.000 2.205 320 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 320 N C 1.255 176.762 175.510 -0.004 0.000 1.015 320 N CA 1.081 54.126 53.050 -0.008 0.000 0.862 320 N CB -0.211 38.271 38.487 -0.007 0.000 0.986 320 N HN 0.115 nan 8.380 nan 0.000 0.429 321 N N -0.208 118.491 118.700 -0.003 0.000 2.171 321 N HA 0.036 4.776 4.740 -0.000 0.000 0.184 321 N C 1.582 177.092 175.510 -0.000 0.000 1.021 321 N CA 0.729 53.779 53.050 -0.001 0.000 0.854 321 N CB 0.007 38.493 38.487 -0.000 0.000 0.994 321 N HN 0.221 nan 8.380 nan 0.000 0.426 322 R N 0.481 120.981 120.500 -0.001 0.000 2.091 322 R HA -0.033 4.307 4.340 -0.000 0.000 0.238 322 R C 1.965 178.266 176.300 0.001 0.000 1.136 322 R CA 1.023 57.123 56.100 0.001 0.000 0.959 322 R CB -0.530 29.770 30.300 -0.000 0.000 0.856 322 R HN 0.307 nan 8.270 nan 0.000 0.437 323 I N 0.693 121.262 120.570 -0.001 0.000 2.226 323 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 323 I C 2.671 178.789 176.117 0.001 0.000 1.100 323 I CA 1.140 62.440 61.300 -0.000 0.000 1.374 323 I CB -0.459 37.539 38.000 -0.004 0.000 1.057 323 I HN 0.176 nan 8.210 nan 0.000 0.413 324 A N 1.148 123.968 122.820 0.001 0.000 1.883 324 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 324 A C 2.689 180.275 177.584 0.003 0.000 1.186 324 A CA 2.615 54.653 52.037 0.002 0.000 0.624 324 A CB -1.024 17.977 19.000 0.001 0.000 0.822 324 A HN 0.420 nan 8.150 nan 0.000 0.444 325 R N -0.818 119.684 120.500 0.003 0.000 2.115 325 R HA 0.279 4.619 4.340 -0.000 0.000 0.230 325 R C 2.459 178.762 176.300 0.006 0.000 1.111 325 R CA 1.980 58.083 56.100 0.004 0.000 0.976 325 R CB -1.561 28.741 30.300 0.005 0.000 0.870 325 R HN 0.880 nan 8.270 nan 0.000 0.445 326 A N 0.301 123.125 122.820 0.007 0.000 1.897 326 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 326 A C 2.530 180.119 177.584 0.007 0.000 1.181 326 A CA 1.521 53.564 52.037 0.009 0.000 0.620 326 A CB -0.772 18.235 19.000 0.012 0.000 0.821 326 A HN 1.095 nan 8.150 nan 0.000 0.443 327 C N -3.055 116.248 119.300 0.005 0.000 2.906 327 C HA 0.570 5.029 4.460 -0.000 0.000 0.274 327 C C 1.700 176.692 174.990 0.003 0.000 1.257 327 C CA 0.158 59.178 59.018 0.004 0.000 1.695 327 C CB -0.541 27.200 27.740 0.002 0.000 1.958 327 C HN 1.673 nan 8.230 nan 0.000 0.619 328 G N 1.040 109.842 108.800 0.004 0.000 2.147 328 G HA2 0.147 4.107 3.960 -0.000 0.000 0.244 328 G HA3 0.147 4.107 3.960 -0.000 0.000 0.244 328 G C 0.234 175.135 174.900 0.003 0.000 1.005 328 G CA 0.422 45.524 45.100 0.003 0.000 0.713 328 G HN 1.453 nan 8.290 nan 0.000 0.515 329 A N -0.495 122.327 122.820 0.003 0.000 2.257 329 A HA 0.872 5.192 4.320 -0.000 0.000 0.289 329 A C 0.649 178.235 177.584 0.003 0.000 1.095 329 A CA -0.363 51.676 52.037 0.003 0.000 0.836 329 A CB 0.622 19.624 19.000 0.002 0.000 1.111 329 A HN 0.514 nan 8.150 nan 0.000 0.497 330 R N 0.667 121.169 120.500 0.003 0.000 2.337 330 R HA 0.388 4.728 4.340 -0.000 0.000 0.319 330 R C -1.088 175.214 176.300 0.003 0.000 0.954 330 R CA -0.365 55.737 56.100 0.003 0.000 0.840 330 R CB 1.237 31.539 30.300 0.004 0.000 1.164 330 R HN 0.670 nan 8.270 nan 0.000 0.472 331 I N 3.501 124.073 120.570 0.003 0.000 2.741 331 I HA -0.034 4.136 4.170 -0.000 0.000 0.288 331 I C 0.298 176.417 176.117 0.005 0.000 1.192 331 I CA 0.371 61.673 61.300 0.003 0.000 1.426 331 I CB 0.258 38.260 38.000 0.002 0.000 1.367 331 I HN 0.220 nan 8.210 nan 0.000 0.563 332 V N 5.588 125.505 119.914 0.006 0.000 3.113 332 V HA 0.317 4.437 4.120 -0.000 0.000 0.316 332 V C 0.402 176.502 176.094 0.009 0.000 1.125 332 V CA -0.267 62.038 62.300 0.007 0.000 1.026 332 V CB 2.126 33.954 31.823 0.008 0.000 1.080 332 V HN 0.865 nan 8.190 nan 0.000 0.444 333 S N 0.357 116.064 115.700 0.011 0.000 2.559 333 S HA 0.278 4.748 4.470 -0.000 0.000 0.212 333 S C 0.726 175.337 174.600 0.018 0.000 0.994 333 S CA 0.109 58.317 58.200 0.014 0.000 0.903 333 S CB 0.099 63.307 63.200 0.014 0.000 0.861 333 S HN 0.596 nan 8.310 nan 0.000 0.601 334 R N 1.477 121.989 120.500 0.020 0.000 2.357 334 R HA 0.271 4.611 4.340 -0.000 0.000 0.296 334 R C -2.041 174.273 176.300 0.023 0.000 1.052 334 R CA -1.868 54.247 56.100 0.026 0.000 0.988 334 R CB 0.626 30.943 30.300 0.027 0.000 1.025 334 R HN 0.131 nan 8.270 nan 0.000 0.469 335 P HA -0.254 nan 4.420 nan 0.000 0.216 335 P C 0.825 178.137 177.300 0.020 0.000 1.157 335 P CA 1.216 64.329 63.100 0.022 0.000 0.880 335 P CB 0.331 32.047 31.700 0.027 0.000 0.791 336 E N 0.255 120.469 120.200 0.023 0.000 2.077 336 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 336 E C 1.200 177.808 176.600 0.014 0.000 0.989 336 E CA 1.190 57.601 56.400 0.018 0.000 0.800 336 E CB -0.911 28.802 29.700 0.021 0.000 0.746 336 E HN 0.144 nan 8.360 nan 0.000 0.452 337 E N 0.243 120.452 120.200 0.014 0.000 2.381 337 E HA 0.006 4.356 4.350 -0.000 0.000 0.198 337 E C 0.602 177.208 176.600 0.010 0.000 1.204 337 E CA 0.543 56.950 56.400 0.011 0.000 0.998 337 E CB -1.764 27.942 29.700 0.011 0.000 1.080 337 E HN 0.386 nan 8.360 nan 0.000 0.481 338 L N 0.190 121.419 121.223 0.010 0.000 2.473 338 L HA 0.679 5.018 4.340 -0.000 0.000 0.265 338 L C 0.784 177.658 176.870 0.007 0.000 1.243 338 L CA 0.439 55.284 54.840 0.008 0.000 0.822 338 L CB -0.664 41.400 42.059 0.008 0.000 1.101 338 L HN 0.393 nan 8.230 nan 0.000 0.507 339 R N 0.191 120.694 120.500 0.006 0.000 2.736 339 R HA 0.467 4.807 4.340 -0.000 0.000 0.250 339 R C 0.654 176.956 176.300 0.004 0.000 1.098 339 R CA 0.221 56.324 56.100 0.005 0.000 0.978 339 R CB -0.352 29.951 30.300 0.005 0.000 1.263 339 R HN 1.337 nan 8.270 nan 0.000 0.460 340 E N 0.578 120.780 120.200 0.004 0.000 2.171 340 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 340 E C 0.380 176.982 176.600 0.004 0.000 0.997 340 E CA 2.119 58.521 56.400 0.004 0.000 0.810 340 E CB 0.203 29.905 29.700 0.003 0.000 0.738 340 E HN 0.706 nan 8.360 nan 0.000 0.467 341 D N 0.524 120.926 120.400 0.004 0.000 2.224 341 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 341 D C 0.743 177.045 176.300 0.004 0.000 0.965 341 D CA 0.895 54.897 54.000 0.003 0.000 0.852 341 D CB -0.101 40.701 40.800 0.003 0.000 0.947 341 D HN 0.251 nan 8.370 nan 0.000 0.494 342 D N -0.432 119.971 120.400 0.004 0.000 2.349 342 D HA 0.080 4.720 4.640 -0.000 0.000 0.215 342 D C 0.754 177.057 176.300 0.004 0.000 1.016 342 D CA 0.128 54.130 54.000 0.004 0.000 0.870 342 D CB 0.422 41.225 40.800 0.005 0.000 0.917 342 D HN 0.149 nan 8.370 nan 0.000 0.524 343 V N 0.710 120.627 119.914 0.004 0.000 2.546 343 V HA 0.677 4.797 4.120 -0.000 0.000 0.284 343 V C 0.907 177.002 176.094 0.003 0.000 1.050 343 V CA -0.561 61.741 62.300 0.003 0.000 0.981 343 V CB 1.249 33.074 31.823 0.003 0.000 0.990 343 V HN 0.060 nan 8.190 nan 0.000 0.474 344 G N 2.075 110.876 108.800 0.002 0.000 2.343 344 G HA2 0.557 4.517 3.960 -0.000 0.000 0.319 344 G HA3 0.557 4.517 3.960 -0.000 0.000 0.319 344 G C 0.335 175.236 174.900 0.001 0.000 1.126 344 G CA 0.505 45.606 45.100 0.002 0.000 0.889 344 G HN 1.443 nan 8.290 nan 0.000 0.457 345 T N -1.203 113.352 114.554 0.002 0.000 3.209 345 T HA 0.198 4.548 4.350 -0.000 0.000 0.295 345 T C 1.711 176.412 174.700 0.001 0.000 0.977 345 T CA 0.742 62.842 62.100 0.001 0.000 0.922 345 T CB 0.726 69.595 68.868 0.002 0.000 1.152 345 T HN 0.577 nan 8.240 nan 0.000 0.527 346 G N 1.203 110.004 108.800 0.002 0.000 2.650 346 G HA2 0.444 4.404 3.960 -0.000 0.000 0.214 346 G HA3 0.444 4.404 3.960 -0.000 0.000 0.214 346 G C 0.619 175.521 174.900 0.003 0.000 1.136 346 G CA 0.194 45.296 45.100 0.003 0.000 0.789 346 G HN 0.841 nan 8.290 nan 0.000 0.536 347 A N -0.143 122.678 122.820 0.001 0.000 2.290 347 A HA 0.637 4.957 4.320 -0.000 0.000 0.310 347 A C 1.204 178.783 177.584 -0.007 0.000 1.202 347 A CA 0.141 52.178 52.037 -0.001 0.000 0.837 347 A CB 1.412 20.412 19.000 -0.001 0.000 1.139 347 A HN 0.313 nan 8.150 nan 0.000 0.509 348 G N 1.036 109.830 108.800 -0.010 0.000 3.126 348 G HA2 0.424 4.384 3.960 -0.000 0.000 0.224 348 G HA3 0.424 4.384 3.960 -0.000 0.000 0.224 348 G C -0.042 174.835 174.900 -0.038 0.000 1.142 348 G CA 0.174 45.264 45.100 -0.015 0.000 0.759 348 G HN 0.675 nan 8.290 nan 0.000 0.550 349 L N 1.085 122.275 121.223 -0.055 0.000 2.676 349 L HA 0.398 4.738 4.340 -0.000 0.000 0.262 349 L C -2.146 174.653 176.870 -0.118 0.000 0.932 349 L CA -0.586 54.180 54.840 -0.124 0.000 0.932 349 L CB 1.828 43.812 42.059 -0.126 0.000 1.355 349 L HN -0.091 nan 8.230 nan 0.000 0.421 350 L N 5.153 126.274 121.223 -0.170 0.000 2.295 350 L HA 0.534 4.873 4.340 -0.000 0.000 0.281 350 L C -0.667 176.107 176.870 -0.160 0.000 1.018 350 L CA 0.048 54.829 54.840 -0.098 0.000 0.841 350 L CB 1.446 43.469 42.059 -0.059 0.000 1.218 350 L HN 0.902 nan 8.230 nan 0.000 0.424 351 E N 5.548 125.720 120.200 -0.047 0.000 2.191 351 E HA 0.400 4.750 4.350 -0.000 0.000 0.263 351 E C -1.181 175.555 176.600 0.227 0.000 0.881 351 E CA -0.606 55.802 56.400 0.013 0.000 0.757 351 E CB 1.594 31.280 29.700 -0.024 0.000 1.147 351 E HN 0.665 nan 8.360 nan 0.000 0.414 352 I N 4.237 124.941 120.570 0.225 0.000 2.313 352 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 352 I C 0.601 176.929 176.117 0.352 0.000 1.091 352 I CA -0.213 61.259 61.300 0.286 0.000 1.216 352 I CB 0.569 38.684 38.000 0.192 0.000 1.434 352 I HN 0.482 nan 8.210 nan 0.000 0.487 353 K N 5.664 126.306 120.400 0.403 0.000 2.209 353 K HA 0.579 4.899 4.320 -0.000 0.000 0.238 353 K C -0.308 176.456 176.600 0.274 0.000 1.028 353 K CA -0.680 55.790 56.287 0.305 0.000 0.935 353 K CB 0.988 33.610 32.500 0.203 0.000 1.162 353 K HN 0.516 nan 8.250 nan 0.000 0.485 354 K N 1.021 121.459 120.400 0.064 0.000 2.394 354 K HA 0.527 4.846 4.320 -0.000 0.000 0.260 354 K C -1.422 175.160 176.600 -0.029 0.000 0.967 354 K CA -0.405 55.762 56.287 -0.199 0.000 0.855 354 K CB 0.708 32.880 32.500 -0.547 0.000 1.101 354 K HN 0.581 nan 8.250 nan 0.000 0.433 355 I N 4.192 124.818 120.570 0.094 0.000 2.418 355 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 355 I C 0.789 176.952 176.117 0.077 0.000 1.008 355 I CA -0.301 61.032 61.300 0.056 0.000 1.104 355 I CB 1.585 39.562 38.000 -0.039 0.000 1.264 355 I HN 1.026 nan 8.210 nan 0.000 0.438 356 G N 5.653 114.465 108.800 0.021 0.000 2.566 356 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.280 356 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.280 356 G C 0.112 175.021 174.900 0.015 0.000 1.225 356 G CA 0.657 45.774 45.100 0.029 0.000 0.966 356 G HN 0.700 nan 8.290 nan 0.000 0.560 357 D N 1.530 121.952 120.400 0.035 0.000 2.349 357 D HA 0.297 4.937 4.640 -0.000 0.000 0.215 357 D C 1.071 177.376 176.300 0.009 0.000 1.016 357 D CA 0.958 54.966 54.000 0.013 0.000 0.870 357 D CB 0.379 41.194 40.800 0.025 0.000 0.917 357 D HN 0.598 nan 8.370 nan 0.000 0.524 358 E N -0.588 119.647 120.200 0.057 0.000 2.249 358 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 358 E C -0.902 175.705 176.600 0.011 0.000 0.950 358 E CA -0.838 55.582 56.400 0.032 0.000 0.827 358 E CB 1.391 31.079 29.700 -0.021 0.000 1.220 358 E HN 0.016 nan 8.360 nan 0.000 0.411 359 Y N 0.321 120.580 120.300 -0.069 0.000 2.387 359 Y HA 0.404 4.954 4.550 -0.000 0.000 0.330 359 Y C -0.550 175.230 175.900 -0.199 0.000 1.133 359 Y CA -0.273 57.836 58.100 0.015 0.000 1.152 359 Y CB 0.901 39.352 38.460 -0.016 0.000 1.215 359 Y HN 0.339 nan 8.280 nan 0.000 0.466 360 F N 0.092 120.146 119.950 0.173 0.000 2.578 360 F HA 0.435 4.962 4.527 -0.000 0.000 0.311 360 F C -0.225 175.576 175.800 0.001 0.000 1.094 360 F CA -0.975 57.026 58.000 0.001 0.000 0.923 360 F CB 2.147 41.075 39.000 -0.120 0.000 1.230 360 F HN 0.211 nan 8.300 nan 0.000 0.450 361 T N 3.406 117.972 114.554 0.019 0.000 2.795 361 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 361 T C -1.048 173.574 174.700 -0.130 0.000 0.980 361 T CA -0.249 61.869 62.100 0.030 0.000 1.012 361 T CB 0.217 69.085 68.868 -0.001 0.000 0.936 361 T HN 0.197 nan 8.240 nan 0.000 0.457 362 F N 2.893 122.888 119.950 0.076 0.000 2.449 362 F HA 0.542 5.069 4.527 -0.000 0.000 0.342 362 F C 0.142 175.943 175.800 0.002 0.000 1.127 362 F CA -0.972 57.054 58.000 0.044 0.000 0.975 362 F CB 1.058 40.079 39.000 0.035 0.000 1.146 362 F HN 0.348 nan 8.300 nan 0.000 0.444 363 I N 3.922 124.578 120.570 0.144 0.000 2.354 363 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 363 I C -0.076 176.091 176.117 0.082 0.000 1.007 363 I CA -0.178 61.167 61.300 0.075 0.000 1.167 363 I CB 1.225 39.245 38.000 0.033 0.000 1.320 363 I HN 0.676 nan 8.210 nan 0.000 0.458 364 T N 0.354 114.945 114.554 0.061 0.000 2.742 364 T HA 0.444 4.794 4.350 -0.000 0.000 0.282 364 T C -0.513 174.198 174.700 0.017 0.000 1.025 364 T CA -0.719 61.410 62.100 0.049 0.000 1.020 364 T CB 1.832 70.733 68.868 0.055 0.000 1.317 364 T HN 0.455 nan 8.240 nan 0.000 0.538 365 D N 0.069 120.477 120.400 0.014 0.000 3.187 365 D HA -0.119 4.521 4.640 -0.000 0.000 0.244 365 D C -0.650 175.654 176.300 0.007 0.000 1.114 365 D CA 0.088 54.092 54.000 0.006 0.000 0.920 365 D CB -1.386 39.413 40.800 -0.002 0.000 0.970 365 D HN 0.832 nan 8.370 nan 0.000 0.418 366 c N 1.192 119.798 118.600 0.010 0.000 2.369 366 c HA 0.542 5.112 4.570 -0.000 0.000 0.358 366 c C 1.987 176.081 174.090 0.007 0.000 1.274 366 c CA -0.140 56.195 56.329 0.009 0.000 1.935 366 c CB 0.865 43.382 42.510 0.012 0.000 2.431 366 c HN 0.636 nan 8.230 nan 0.000 0.545 367 K N 0.891 121.294 120.400 0.006 0.000 2.442 367 K HA -0.108 4.212 4.320 -0.000 0.000 0.200 367 K C 0.201 176.804 176.600 0.006 0.000 1.045 367 K CA 2.119 58.410 56.287 0.005 0.000 0.937 367 K CB -0.327 32.175 32.500 0.005 0.000 0.757 367 K HN 0.910 nan 8.250 nan 0.000 0.474 368 D N -2.693 117.711 120.400 0.006 0.000 2.837 368 D HA 0.260 4.900 4.640 -0.000 0.000 0.220 368 D C -2.181 174.124 176.300 0.007 0.000 1.236 368 D CA -1.354 52.650 54.000 0.006 0.000 0.838 368 D CB 2.136 42.939 40.800 0.005 0.000 1.647 368 D HN -0.107 nan 8.370 nan 0.000 0.486 369 P HA 0.003 nan 4.420 nan 0.000 0.220 369 P C 0.468 177.772 177.300 0.007 0.000 1.152 369 P CA 0.648 63.753 63.100 0.008 0.000 0.812 369 P CB -0.053 31.651 31.700 0.007 0.000 0.792 370 K N 0.171 120.575 120.400 0.006 0.000 3.322 370 K HA 0.504 4.824 4.320 -0.000 0.000 0.291 370 K C 1.157 177.761 176.600 0.006 0.000 1.131 370 K CA 0.629 56.920 56.287 0.006 0.000 1.185 370 K CB -1.163 31.340 32.500 0.005 0.000 1.338 370 K HN 0.358 nan 8.250 nan 0.000 0.380 371 A N -0.947 121.878 122.820 0.008 0.000 1.687 371 A HA 0.300 4.620 4.320 -0.000 0.000 0.158 371 A C 0.484 178.074 177.584 0.010 0.000 1.516 371 A CA 0.364 52.406 52.037 0.008 0.000 1.427 371 A CB -0.162 18.842 19.000 0.008 0.000 1.263 371 A HN 0.495 nan 8.150 nan 0.000 0.837 372 c N 2.991 121.598 118.600 0.012 0.000 2.644 372 c HA 0.551 5.121 4.570 -0.000 0.000 0.417 372 c C 1.172 175.272 174.090 0.017 0.000 1.304 372 c CA 0.285 56.624 56.329 0.016 0.000 2.035 372 c CB 0.006 42.528 42.510 0.020 0.000 2.673 372 c HN 0.681 nan 8.230 nan 0.000 0.602 373 T N 1.506 116.071 114.554 0.019 0.000 2.881 373 T HA 0.579 4.929 4.350 -0.000 0.000 0.278 373 T C -0.024 174.691 174.700 0.024 0.000 0.982 373 T CA -0.686 61.425 62.100 0.019 0.000 0.989 373 T CB 0.612 69.490 68.868 0.017 0.000 1.058 373 T HN 0.651 nan 8.240 nan 0.000 0.529 374 I N -0.304 120.279 120.570 0.022 0.000 2.638 374 I HA 0.574 4.744 4.170 -0.000 0.000 0.286 374 I C -0.574 175.562 176.117 0.032 0.000 1.088 374 I CA -0.838 60.477 61.300 0.024 0.000 1.397 374 I CB 0.195 38.205 38.000 0.017 0.000 1.414 374 I HN 0.506 nan 8.210 nan 0.000 0.566 375 L N 0.000 121.248 121.223 0.041 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 375 L CA 0.000 54.873 54.840 0.055 0.000 0.813 375 L CB 0.000 42.122 42.059 0.104 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502