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 3oag_1_B DATA FIRST_RESID 171 DATA SEQUENCE SLGGQIVLGG SDPQHYEGNF HYINLIKTGV WQIQMKGVSV GSSTLLcEDG DATA SEQUENCE cLALVDTGAS YISGSTSSIE KLMEALGAKK RLFDYVVKcN EGPTLPDISF DATA SEQUENCE HLGGKEYTLT SADYVFQESY SSKKLcTLAI HAMDIPPPTG PTWALGATFI DATA SEQUENCE RKFYTEFDRR NNRIGFALAR H 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 171 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.620 174.600 0.034 0.000 1.055 171 S CA 0.000 58.220 58.200 0.034 0.000 1.107 171 S CB 0.000 63.219 63.200 0.032 0.000 0.593 172 L N 5.137 126.385 121.223 0.041 0.000 2.342 172 L HA 0.602 4.937 4.340 -0.008 0.000 0.285 172 L C 1.370 178.250 176.870 0.017 0.000 1.095 172 L CA 0.818 55.677 54.840 0.031 0.000 0.843 172 L CB 0.415 42.499 42.059 0.042 0.000 1.201 172 L HN 0.882 nan 8.230 nan 0.000 0.445 173 G N 3.234 112.041 108.800 0.012 0.000 2.443 173 G HA2 0.379 4.334 3.960 -0.008 0.000 0.219 173 G HA3 0.379 4.334 3.960 -0.008 0.000 0.219 173 G C 0.593 175.492 174.900 -0.001 0.000 1.131 173 G CA 0.645 45.751 45.100 0.011 0.000 0.775 173 G HN 1.090 nan 8.290 nan 0.000 0.547 174 G N -1.980 106.804 108.800 -0.028 0.000 2.320 174 G HA2 0.465 4.420 3.960 -0.008 0.000 0.297 174 G HA3 0.465 4.420 3.960 -0.008 0.000 0.297 174 G C -1.988 172.876 174.900 -0.059 0.000 1.344 174 G CA -0.286 44.782 45.100 -0.053 0.000 0.851 174 G HN 0.437 nan 8.290 nan 0.000 0.567 175 Q N -0.646 119.120 119.800 -0.056 0.000 2.378 175 Q HA 0.543 4.878 4.340 -0.008 0.000 0.262 175 Q C -1.965 174.039 176.000 0.006 0.000 0.978 175 Q CA -0.814 54.982 55.803 -0.011 0.000 0.918 175 Q CB 2.470 31.212 28.738 0.007 0.000 1.415 175 Q HN 1.007 nan 8.270 nan 0.000 0.409 176 I N 3.254 123.834 120.570 0.017 0.000 2.404 176 I HA 0.583 4.748 4.170 -0.008 0.000 0.293 176 I C -1.445 174.706 176.117 0.058 0.000 0.992 176 I CA -0.744 60.565 61.300 0.015 0.000 1.149 176 I CB 1.540 39.529 38.000 -0.018 0.000 1.315 176 I HN 0.413 nan 8.210 nan 0.000 0.446 177 V N 7.900 127.867 119.914 0.088 0.000 2.435 177 V HA 0.415 4.530 4.120 -0.008 0.000 0.290 177 V C -0.054 176.087 176.094 0.079 0.000 1.030 177 V CA -0.602 61.765 62.300 0.112 0.000 0.881 177 V CB 1.525 33.460 31.823 0.187 0.000 0.983 177 V HN 0.575 nan 8.190 nan 0.000 0.445 178 L N 4.107 125.368 121.223 0.065 0.000 2.296 178 L HA 0.710 5.045 4.340 -0.008 0.000 0.286 178 L C 1.173 178.080 176.870 0.061 0.000 1.023 178 L CA 0.152 55.023 54.840 0.051 0.000 0.812 178 L CB 1.342 43.423 42.059 0.036 0.000 1.223 178 L HN 0.931 nan 8.230 nan 0.000 0.421 179 G N 2.013 110.849 108.800 0.061 0.000 2.176 179 G HA2 -0.108 3.847 3.960 -0.008 0.000 0.253 179 G HA3 -0.108 3.847 3.960 -0.008 0.000 0.253 179 G C 0.251 175.198 174.900 0.078 0.000 0.979 179 G CA -0.042 45.095 45.100 0.062 0.000 0.641 179 G HN 1.173 nan 8.290 nan 0.000 0.530 180 G N -1.423 107.438 108.800 0.102 0.000 2.500 180 G HA2 0.878 4.833 3.960 -0.008 0.000 0.299 180 G HA3 0.878 4.833 3.960 -0.008 0.000 0.299 180 G C -0.441 174.585 174.900 0.209 0.000 1.242 180 G CA 0.861 46.045 45.100 0.140 0.000 0.859 180 G HN 1.841 nan 8.290 nan 0.000 0.481 181 S N -1.141 114.736 115.700 0.294 0.000 2.661 181 S HA 0.702 5.167 4.470 -0.008 0.000 0.285 181 S C -2.059 172.780 174.600 0.398 0.000 1.138 181 S CA -0.557 57.930 58.200 0.479 0.000 0.855 181 S CB 2.646 66.243 63.200 0.662 0.000 1.136 181 S HN 0.614 nan 8.310 nan 0.000 0.484 182 D N 0.773 121.434 120.400 0.435 0.000 2.454 182 D HA 0.490 5.125 4.640 -0.008 0.000 0.247 182 D C -2.042 174.160 176.300 -0.163 0.000 1.129 182 D CA -2.276 51.829 54.000 0.175 0.000 0.877 182 D CB 1.649 42.615 40.800 0.277 0.000 1.082 182 D HN 0.151 nan 8.370 nan 0.000 0.537 183 P HA -0.159 nan 4.420 nan 0.000 0.220 183 P C 1.185 178.032 177.300 -0.754 0.000 1.144 183 P CA 0.999 63.553 63.100 -0.909 0.000 0.800 183 P CB 0.082 31.500 31.700 -0.469 0.000 0.772 184 Q N -1.334 118.156 119.800 -0.517 0.000 2.488 184 Q HA -0.138 4.197 4.340 -0.008 0.000 0.211 184 Q C 0.687 176.343 176.000 -0.574 0.000 0.967 184 Q CA 1.337 56.833 55.803 -0.512 0.000 0.926 184 Q CB -0.690 27.766 28.738 -0.470 0.000 0.992 184 Q HN 0.426 nan 8.270 nan 0.000 0.506 185 H N -0.909 117.974 119.070 -0.313 0.000 2.893 185 H HA 0.201 4.752 4.556 -0.008 0.000 0.270 185 H C -0.699 174.512 175.328 -0.196 0.000 1.095 185 H CA -0.303 55.637 56.048 -0.180 0.000 1.186 185 H CB 0.625 30.410 29.762 0.038 0.000 1.562 185 H HN 0.390 nan 8.280 nan 0.000 0.536 186 Y N -0.449 119.656 120.300 -0.324 0.000 2.605 186 Y HA 0.533 5.079 4.550 -0.007 0.000 0.343 186 Y C -0.970 174.779 175.900 -0.252 0.000 1.036 186 Y CA -1.628 56.284 58.100 -0.314 0.000 1.065 186 Y CB 1.269 39.400 38.460 -0.548 0.000 1.288 186 Y HN 0.021 nan 8.280 nan 0.000 0.481 187 E N 1.037 121.247 120.200 0.016 0.000 2.312 187 E HA 0.685 5.030 4.350 -0.008 0.000 0.267 187 E C 0.193 176.808 176.600 0.025 0.000 0.894 187 E CA -0.820 55.554 56.400 -0.045 0.000 0.773 187 E CB 2.037 31.712 29.700 -0.042 0.000 1.241 187 E HN 1.401 nan 8.360 nan 0.000 0.432 188 G N 2.150 110.937 108.800 -0.022 0.000 2.525 188 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.248 188 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.248 188 G C -0.745 174.122 174.900 -0.055 0.000 1.238 188 G CA -0.091 44.997 45.100 -0.020 0.000 0.926 188 G HN 0.692 nan 8.290 nan 0.000 0.574 189 N N -0.597 118.026 118.700 -0.129 0.000 2.328 189 N HA 0.638 5.373 4.740 -0.008 0.000 0.299 189 N C -0.637 174.622 175.510 -0.420 0.000 1.179 189 N CA -0.564 52.346 53.050 -0.233 0.000 0.793 189 N CB 1.279 39.677 38.487 -0.148 0.000 1.366 189 N HN 0.257 nan 8.380 nan 0.000 0.493 190 F N 0.932 120.670 119.950 -0.353 0.000 2.506 190 F HA 0.107 4.630 4.527 -0.007 0.000 0.351 190 F C 0.881 176.237 175.800 -0.741 0.000 1.136 190 F CA 0.483 58.145 58.000 -0.564 0.000 1.298 190 F CB 0.243 38.758 39.000 -0.809 0.000 1.145 190 F HN 0.306 nan 8.300 nan 0.000 0.593 191 H N 1.123 120.135 119.070 -0.097 0.000 2.495 191 H HA 0.450 5.001 4.556 -0.009 0.000 0.348 191 H C -1.296 173.910 175.328 -0.204 0.000 1.113 191 H CA -0.640 55.377 56.048 -0.052 0.000 1.195 191 H CB 1.031 30.872 29.762 0.131 0.000 1.521 191 H HN 0.409 nan 8.280 nan 0.000 0.509 192 Y N 1.689 122.091 120.300 0.169 0.000 2.446 192 Y HA 0.509 5.054 4.550 -0.009 0.000 0.338 192 Y C -0.532 175.393 175.900 0.041 0.000 1.055 192 Y CA -0.970 57.143 58.100 0.022 0.000 1.101 192 Y CB 1.226 39.667 38.460 -0.031 0.000 1.221 192 Y HN 0.395 nan 8.280 nan 0.000 0.460 193 I N 1.745 122.402 120.570 0.144 0.000 2.498 193 I HA 0.253 4.418 4.170 -0.008 0.000 0.290 193 I C -0.470 175.688 176.117 0.068 0.000 1.032 193 I CA -0.625 60.732 61.300 0.096 0.000 1.073 193 I CB 1.642 39.688 38.000 0.078 0.000 1.251 193 I HN 0.570 nan 8.210 nan 0.000 0.426 194 N N 5.076 123.809 118.700 0.055 0.000 2.518 194 N HA 0.370 5.105 4.740 -0.008 0.000 0.266 194 N C -0.672 174.859 175.510 0.035 0.000 1.196 194 N CA -0.586 52.485 53.050 0.035 0.000 0.947 194 N CB 0.759 39.257 38.487 0.017 0.000 1.098 194 N HN 0.375 nan 8.380 nan 0.000 0.450 195 L N 2.580 123.821 121.223 0.030 0.000 2.467 195 L HA 0.033 4.368 4.340 -0.008 0.000 0.270 195 L C 1.714 178.585 176.870 0.001 0.000 1.205 195 L CA -0.136 54.717 54.840 0.021 0.000 0.828 195 L CB 0.439 42.484 42.059 -0.023 0.000 1.101 195 L HN 0.620 nan 8.230 nan 0.000 0.479 196 I N 0.889 121.461 120.570 0.004 0.000 2.133 196 I HA -0.194 3.971 4.170 -0.008 0.000 0.238 196 I C 0.691 176.796 176.117 -0.019 0.000 1.074 196 I CA 1.587 62.886 61.300 -0.001 0.000 1.342 196 I CB -0.038 37.967 38.000 0.008 0.000 1.053 196 I HN 0.650 nan 8.210 nan 0.000 0.404 197 K N -0.651 119.729 120.400 -0.035 0.000 2.464 197 K HA 0.417 4.732 4.320 -0.008 0.000 0.253 197 K C -0.410 176.134 176.600 -0.094 0.000 0.933 197 K CA -0.674 55.581 56.287 -0.054 0.000 0.801 197 K CB 1.577 34.050 32.500 -0.045 0.000 1.271 197 K HN -0.236 nan 8.250 nan 0.000 0.430 198 T N 0.440 114.927 114.554 -0.112 0.000 2.855 198 T HA 0.326 4.671 4.350 -0.008 0.000 0.322 198 T C 1.187 175.781 174.700 -0.176 0.000 1.088 198 T CA 1.826 63.822 62.100 -0.173 0.000 1.104 198 T CB -0.077 68.701 68.868 -0.150 0.000 0.996 198 T HN 1.069 nan 8.240 nan 0.000 0.549 199 G N 0.999 109.651 108.800 -0.246 0.000 2.238 199 G HA2 -0.101 3.854 3.960 -0.008 0.000 0.217 199 G HA3 -0.101 3.854 3.960 -0.008 0.000 0.217 199 G C 0.076 174.843 174.900 -0.223 0.000 0.996 199 G CA 0.086 45.065 45.100 -0.201 0.000 0.632 199 G HN 1.334 nan 8.290 nan 0.000 0.503 200 V N -0.228 119.523 119.914 -0.271 0.000 3.048 200 V HA 0.682 4.797 4.120 -0.008 0.000 0.303 200 V C -1.123 174.840 176.094 -0.219 0.000 1.214 200 V CA -1.082 61.093 62.300 -0.207 0.000 0.984 200 V CB 1.437 33.222 31.823 -0.064 0.000 1.054 200 V HN 0.418 nan 8.190 nan 0.000 0.430 201 W N 4.726 126.046 121.300 0.034 0.000 1.496 201 W HA 0.495 5.155 4.660 -0.000 0.000 0.422 201 W C 0.464 177.031 176.519 0.080 0.000 0.638 201 W CA -0.041 57.352 57.345 0.080 0.000 2.105 201 W CB 0.223 29.753 29.460 0.117 0.000 1.639 201 W HN 0.573 nan 8.180 nan 0.000 0.304 202 Q N 2.406 122.329 119.800 0.205 0.000 2.356 202 Q HA 0.618 4.953 4.340 -0.008 0.000 0.270 202 Q C -0.448 175.615 176.000 0.105 0.000 1.058 202 Q CA -0.788 55.100 55.803 0.142 0.000 0.802 202 Q CB 1.794 30.585 28.738 0.089 0.000 1.303 202 Q HN 0.424 nan 8.270 nan 0.000 0.444 203 I N -0.760 119.865 120.570 0.092 0.000 3.002 203 I HA 0.549 4.714 4.170 -0.008 0.000 0.310 203 I C -0.738 175.406 176.117 0.044 0.000 1.087 203 I CA -1.335 60.003 61.300 0.063 0.000 1.017 203 I CB 1.960 39.999 38.000 0.065 0.000 1.226 203 I HN 0.543 nan 8.210 nan 0.000 0.443 204 Q N 2.825 122.642 119.800 0.028 0.000 2.332 204 Q HA 0.385 4.720 4.340 -0.008 0.000 0.263 204 Q C -0.914 175.081 176.000 -0.008 0.000 0.979 204 Q CA 0.148 55.960 55.803 0.014 0.000 0.885 204 Q CB 1.059 29.799 28.738 0.003 0.000 1.218 204 Q HN 0.740 nan 8.270 nan 0.000 0.405 205 M N 3.782 123.375 119.600 -0.011 0.000 2.364 205 M HA 0.350 4.825 4.480 -0.008 0.000 0.334 205 M C -0.739 175.533 176.300 -0.046 0.000 1.107 205 M CA -0.216 55.056 55.300 -0.046 0.000 0.988 205 M CB 1.186 33.738 32.600 -0.080 0.000 1.673 205 M HN 0.643 nan 8.290 nan 0.000 0.441 206 K N 2.629 122.984 120.400 -0.075 0.000 2.455 206 K HA 0.487 4.802 4.320 -0.008 0.000 0.206 206 K C -0.230 176.433 176.600 0.104 0.000 1.027 206 K CA -0.245 56.025 56.287 -0.029 0.000 1.113 206 K CB 0.907 33.294 32.500 -0.188 0.000 0.850 206 K HN 0.886 nan 8.250 nan 0.000 0.503 207 G N 0.142 108.963 108.800 0.036 0.000 2.337 207 G HA2 0.136 4.091 3.960 -0.008 0.000 0.310 207 G HA3 0.136 4.091 3.960 -0.008 0.000 0.310 207 G C -1.793 173.017 174.900 -0.150 0.000 1.534 207 G CA -0.983 44.109 45.100 -0.013 0.000 0.982 207 G HN -0.090 nan 8.290 nan 0.000 0.672 208 V N 0.712 120.480 119.914 -0.243 0.000 2.482 208 V HA 0.674 4.789 4.120 -0.008 0.000 0.295 208 V C 0.137 176.043 176.094 -0.313 0.000 1.026 208 V CA -0.790 61.238 62.300 -0.453 0.000 0.856 208 V CB 1.666 33.103 31.823 -0.643 0.000 1.001 208 V HN 0.886 nan 8.190 nan 0.000 0.424 209 S N 3.470 118.977 115.700 -0.322 0.000 2.462 209 S HA 0.602 5.067 4.470 -0.008 0.000 0.294 209 S C -0.175 174.299 174.600 -0.210 0.000 1.144 209 S CA -0.506 57.568 58.200 -0.210 0.000 1.088 209 S CB 1.765 64.865 63.200 -0.166 0.000 1.009 209 S HN 0.473 nan 8.310 nan 0.000 0.484 210 V N 4.051 123.882 119.914 -0.140 0.000 2.383 210 V HA 0.595 4.710 4.120 -0.008 0.000 0.275 210 V C 1.233 177.291 176.094 -0.059 0.000 1.036 210 V CA 0.647 62.889 62.300 -0.097 0.000 0.889 210 V CB 0.237 32.020 31.823 -0.068 0.000 0.985 210 V HN 1.209 nan 8.190 nan 0.000 0.459 211 G N 5.382 114.161 108.800 -0.036 0.000 2.629 211 G HA2 -0.348 3.607 3.960 -0.008 0.000 0.313 211 G HA3 -0.348 3.607 3.960 -0.008 0.000 0.313 211 G C 0.976 175.850 174.900 -0.043 0.000 1.217 211 G CA 0.888 45.974 45.100 -0.022 0.000 0.994 211 G HN 1.556 nan 8.290 nan 0.000 0.549 212 S N -0.425 115.251 115.700 -0.041 0.000 2.554 212 S HA 0.552 5.017 4.470 -0.008 0.000 0.226 212 S C 0.626 175.192 174.600 -0.058 0.000 0.980 212 S CA 0.969 59.138 58.200 -0.051 0.000 0.939 212 S CB 0.109 63.286 63.200 -0.039 0.000 0.832 212 S HN 2.051 nan 8.310 nan 0.000 0.486 213 S N 1.064 116.730 115.700 -0.056 0.000 2.454 213 S HA 0.509 4.974 4.470 -0.008 0.000 0.306 213 S C -0.319 174.242 174.600 -0.066 0.000 1.100 213 S CA -0.538 57.630 58.200 -0.053 0.000 1.087 213 S CB 1.178 64.356 63.200 -0.036 0.000 1.019 213 S HN 0.146 nan 8.310 nan 0.000 0.480 214 T N 5.519 120.035 114.554 -0.064 0.000 3.182 214 T HA 0.131 4.476 4.350 -0.008 0.000 0.274 214 T C 1.240 175.912 174.700 -0.046 0.000 0.997 214 T CA -0.467 61.592 62.100 -0.069 0.000 1.082 214 T CB -0.225 68.607 68.868 -0.060 0.000 1.005 214 T HN 0.523 nan 8.240 nan 0.000 0.688 215 L N 2.281 123.473 121.223 -0.051 0.000 2.093 215 L HA 0.211 4.546 4.340 -0.008 0.000 0.208 215 L C 0.738 177.609 176.870 0.002 0.000 1.085 215 L CA 1.659 56.485 54.840 -0.024 0.000 0.755 215 L CB -0.384 41.660 42.059 -0.026 0.000 0.904 215 L HN 0.536 nan 8.230 nan 0.000 0.435 216 L N -3.239 117.983 121.223 -0.001 0.000 2.303 216 L HA 0.264 4.599 4.340 -0.008 0.000 0.256 216 L C 0.819 177.716 176.870 0.046 0.000 1.034 216 L CA -0.641 54.235 54.840 0.061 0.000 0.832 216 L CB 2.331 44.485 42.059 0.157 0.000 1.403 216 L HN -0.062 nan 8.230 nan 0.000 0.419 217 c N 0.505 119.173 118.600 0.113 0.000 4.274 217 c HA -0.160 4.405 4.570 -0.008 0.000 0.297 217 c C 1.708 175.828 174.090 0.050 0.000 1.446 217 c CA 0.949 57.339 56.329 0.102 0.000 2.016 217 c CB -1.899 40.648 42.510 0.063 0.000 1.273 217 c HN 0.995 nan 8.230 nan 0.000 0.782 218 E N -0.128 120.099 120.200 0.044 0.000 2.204 218 E HA -0.110 4.235 4.350 -0.008 0.000 0.194 218 E C 1.066 177.688 176.600 0.037 0.000 0.989 218 E CA 1.322 57.741 56.400 0.031 0.000 0.824 218 E CB -0.026 29.687 29.700 0.022 0.000 0.756 218 E HN 0.753 nan 8.360 nan 0.000 0.477 219 D N 0.132 120.557 120.400 0.042 0.000 2.559 219 D HA 0.181 4.816 4.640 -0.008 0.000 0.234 219 D C 0.195 176.519 176.300 0.041 0.000 1.226 219 D CA 0.247 54.270 54.000 0.038 0.000 0.830 219 D CB 0.738 41.558 40.800 0.034 0.000 1.028 219 D HN 0.142 nan 8.370 nan 0.000 0.492 220 G N 1.053 109.879 108.800 0.044 0.000 2.764 220 G HA2 -0.117 3.838 3.960 -0.008 0.000 0.686 220 G HA3 -0.117 3.838 3.960 -0.008 0.000 0.686 220 G C 0.105 175.044 174.900 0.066 0.000 1.258 220 G CA -0.541 44.583 45.100 0.040 0.000 0.846 220 G HN 0.492 nan 8.290 nan 0.000 0.596 221 c N 0.675 119.322 118.600 0.077 0.000 3.292 221 c HA 0.899 5.464 4.570 -0.008 0.000 0.369 221 c C -0.050 174.112 174.090 0.120 0.000 1.664 221 c CA -1.386 55.021 56.329 0.130 0.000 1.204 221 c CB 0.843 43.499 42.510 0.244 0.000 1.978 221 c HN 1.169 nan 8.230 nan 0.000 0.435 222 L N 1.632 122.955 121.223 0.166 0.000 2.334 222 L HA 0.764 5.099 4.340 -0.008 0.000 0.275 222 L C 0.302 177.285 176.870 0.189 0.000 1.036 222 L CA -0.376 54.546 54.840 0.136 0.000 0.807 222 L CB 1.403 43.527 42.059 0.107 0.000 1.231 222 L HN 1.046 nan 8.230 nan 0.000 0.438 223 A N 2.901 125.791 122.820 0.117 0.000 2.353 223 A HA 0.687 5.002 4.320 -0.008 0.000 0.299 223 A C -1.268 176.371 177.584 0.092 0.000 1.089 223 A CA -0.452 51.646 52.037 0.102 0.000 0.736 223 A CB 1.382 20.369 19.000 -0.022 0.000 1.195 223 A HN 0.557 nan 8.150 nan 0.000 0.447 224 L N 3.561 124.851 121.223 0.111 0.000 2.275 224 L HA 0.553 4.888 4.340 -0.008 0.000 0.288 224 L C -0.528 176.417 176.870 0.125 0.000 1.046 224 L CA -0.066 54.851 54.840 0.129 0.000 0.805 224 L CB 1.572 43.704 42.059 0.122 0.000 1.193 224 L HN 0.418 nan 8.230 nan 0.000 0.426 225 V N 4.722 124.755 119.914 0.198 0.000 2.299 225 V HA 0.247 4.362 4.120 -0.008 0.000 0.255 225 V C -0.281 175.954 176.094 0.236 0.000 1.100 225 V CA -0.428 62.012 62.300 0.234 0.000 0.938 225 V CB 0.425 32.436 31.823 0.313 0.000 1.139 225 V HN 0.672 nan 8.190 nan 0.000 0.490 226 D N 3.620 124.107 120.400 0.146 0.000 2.477 226 D HA 0.148 4.783 4.640 -0.008 0.000 0.239 226 D C 1.479 177.809 176.300 0.049 0.000 1.102 226 D CA -0.102 53.945 54.000 0.078 0.000 0.901 226 D CB 1.740 42.589 40.800 0.082 0.000 1.026 226 D HN 0.584 nan 8.370 nan 0.000 0.515 227 T N -0.287 114.256 114.554 -0.017 0.000 3.007 227 T HA -0.019 4.326 4.350 -0.008 0.000 0.270 227 T C 1.611 176.290 174.700 -0.036 0.000 1.107 227 T CA 0.733 62.819 62.100 -0.024 0.000 1.118 227 T CB 0.065 68.861 68.868 -0.121 0.000 0.889 227 T HN 0.287 nan 8.240 nan 0.000 0.506 228 G N 0.412 109.188 108.800 -0.040 0.000 3.042 228 G HA2 0.549 4.504 3.960 -0.008 0.000 0.212 228 G HA3 0.549 4.504 3.960 -0.008 0.000 0.212 228 G C 0.374 175.257 174.900 -0.029 0.000 1.166 228 G CA 0.006 45.083 45.100 -0.038 0.000 0.767 228 G HN 0.815 nan 8.290 nan 0.000 0.546 229 A N -0.065 122.750 122.820 -0.009 0.000 2.312 229 A HA 0.661 4.976 4.320 -0.008 0.000 0.326 229 A C 1.255 178.793 177.584 -0.077 0.000 1.172 229 A CA -0.143 51.887 52.037 -0.011 0.000 0.821 229 A CB 1.262 20.305 19.000 0.072 0.000 1.166 229 A HN 0.099 nan 8.150 nan 0.000 0.493 230 S N 0.373 115.922 115.700 -0.250 0.000 2.414 230 S HA 0.076 4.541 4.470 -0.008 0.000 0.227 230 S C 0.057 174.444 174.600 -0.355 0.000 1.022 230 S CA 1.147 59.069 58.200 -0.463 0.000 0.958 230 S CB -0.314 62.283 63.200 -1.004 0.000 0.797 230 S HN 0.689 nan 8.310 nan 0.000 0.493 231 Y N -0.097 120.277 120.300 0.124 0.000 2.675 231 Y HA 0.581 5.125 4.550 -0.009 0.000 0.328 231 Y C 0.126 176.157 175.900 0.217 0.000 1.092 231 Y CA -1.932 56.281 58.100 0.189 0.000 1.190 231 Y CB 0.335 38.924 38.460 0.215 0.000 1.350 231 Y HN -0.098 nan 8.280 nan 0.000 0.525 232 I N 1.884 122.706 120.570 0.421 0.000 2.371 232 I HA 0.283 4.448 4.170 -0.008 0.000 0.290 232 I C -0.082 176.264 176.117 0.381 0.000 1.028 232 I CA -0.132 61.359 61.300 0.319 0.000 1.345 232 I CB 0.708 38.862 38.000 0.257 0.000 1.407 232 I HN 0.624 nan 8.210 nan 0.000 0.501 233 S N 4.622 120.500 115.700 0.296 0.000 2.566 233 S HA 0.906 5.371 4.470 -0.008 0.000 0.298 233 S C -0.399 174.177 174.600 -0.040 0.000 1.083 233 S CA -0.620 57.638 58.200 0.096 0.000 0.978 233 S CB 2.217 65.391 63.200 -0.043 0.000 1.073 233 S HN 0.768 nan 8.310 nan 0.000 0.491 234 G N 0.727 109.292 108.800 -0.393 0.000 2.818 234 G HA2 0.624 4.579 3.960 -0.008 0.000 0.286 234 G HA3 0.624 4.579 3.960 -0.008 0.000 0.286 234 G C -0.459 174.072 174.900 -0.615 0.000 1.364 234 G CA -0.631 43.883 45.100 -0.977 0.000 0.938 234 G HN 1.292 nan 8.290 nan 0.000 0.490 235 S N -0.743 114.583 115.700 -0.625 0.000 2.573 235 S HA 0.180 4.645 4.470 -0.008 0.000 0.277 235 S C 1.507 175.946 174.600 -0.269 0.000 1.346 235 S CA 0.573 58.567 58.200 -0.344 0.000 1.034 235 S CB 1.058 64.097 63.200 -0.269 0.000 0.879 235 S HN 0.583 nan 8.310 nan 0.000 0.528 236 T N 2.741 117.201 114.554 -0.157 0.000 2.680 236 T HA -0.214 4.131 4.350 -0.008 0.000 0.268 236 T C 2.196 176.851 174.700 -0.075 0.000 1.033 236 T CA 2.209 64.258 62.100 -0.084 0.000 1.152 236 T CB -0.962 67.883 68.868 -0.040 0.000 0.859 236 T HN 0.905 nan 8.240 nan 0.000 0.452 237 S N 1.717 117.367 115.700 -0.083 0.000 2.355 237 S HA -0.101 4.364 4.470 -0.008 0.000 0.222 237 S C 2.372 176.928 174.600 -0.072 0.000 1.031 237 S CA 1.308 59.474 58.200 -0.057 0.000 0.993 237 S CB -0.657 62.518 63.200 -0.042 0.000 0.859 237 S HN 0.467 nan 8.310 nan 0.000 0.453 238 S N 1.976 117.597 115.700 -0.132 0.000 2.382 238 S HA 0.053 4.518 4.470 -0.008 0.000 0.228 238 S C 1.778 176.309 174.600 -0.115 0.000 1.027 238 S CA 1.075 59.206 58.200 -0.116 0.000 0.991 238 S CB -0.406 62.631 63.200 -0.272 0.000 0.823 238 S HN 0.357 nan 8.310 nan 0.000 0.469 239 I N 1.852 122.300 120.570 -0.204 0.000 2.333 239 I HA -0.020 4.145 4.170 -0.008 0.000 0.246 239 I C 2.341 178.326 176.117 -0.220 0.000 1.106 239 I CA 0.877 62.051 61.300 -0.210 0.000 1.411 239 I CB -1.491 36.366 38.000 -0.239 0.000 1.082 239 I HN 0.308 nan 8.210 nan 0.000 0.420 240 E N 0.875 121.013 120.200 -0.104 0.000 2.114 240 E HA -0.297 4.048 4.350 -0.008 0.000 0.199 240 E C 2.169 178.744 176.600 -0.042 0.000 1.008 240 E CA 1.774 58.160 56.400 -0.023 0.000 0.810 240 E CB -0.072 29.646 29.700 0.031 0.000 0.739 240 E HN 0.360 nan 8.360 nan 0.000 0.456 241 K N 0.141 120.519 120.400 -0.036 0.000 2.062 241 K HA -0.115 4.200 4.320 -0.008 0.000 0.205 241 K C 2.122 178.709 176.600 -0.022 0.000 1.051 241 K CA 0.469 56.748 56.287 -0.013 0.000 0.941 241 K CB -0.041 32.464 32.500 0.008 0.000 0.719 241 K HN 0.002 nan 8.250 nan 0.000 0.440 242 L N 0.830 122.032 121.223 -0.034 0.000 2.017 242 L HA -0.171 4.164 4.340 -0.008 0.000 0.208 242 L C 1.961 178.782 176.870 -0.082 0.000 1.073 242 L CA 1.739 56.558 54.840 -0.034 0.000 0.745 242 L CB -0.291 41.773 42.059 0.008 0.000 0.894 242 L HN 0.214 nan 8.230 nan 0.000 0.432 243 M N -1.016 118.482 119.600 -0.170 0.000 2.200 243 M HA -0.119 4.356 4.480 -0.008 0.000 0.265 243 M C 2.183 178.461 176.300 -0.037 0.000 1.066 243 M CA 1.170 56.361 55.300 -0.181 0.000 1.127 243 M CB -1.273 31.015 32.600 -0.521 0.000 1.379 243 M HN 0.329 nan 8.290 nan 0.000 0.420 244 E N 0.372 120.562 120.200 -0.017 0.000 2.130 244 E HA -0.169 4.176 4.350 -0.008 0.000 0.196 244 E C 1.862 178.472 176.600 0.017 0.000 0.998 244 E CA 1.676 58.087 56.400 0.019 0.000 0.806 244 E CB 0.079 29.789 29.700 0.017 0.000 0.738 244 E HN 0.475 nan 8.360 nan 0.000 0.459 245 A N 0.124 122.946 122.820 0.003 0.000 2.067 245 A HA -0.012 4.303 4.320 -0.008 0.000 0.217 245 A C 2.069 179.664 177.584 0.019 0.000 1.156 245 A CA 0.464 52.505 52.037 0.007 0.000 0.683 245 A CB -0.124 18.873 19.000 -0.006 0.000 0.808 245 A HN 0.170 nan 8.150 nan 0.000 0.455 246 L N -1.622 119.616 121.223 0.025 0.000 2.585 246 L HA 0.239 4.574 4.340 -0.008 0.000 0.226 246 L C 1.695 178.606 176.870 0.068 0.000 1.113 246 L CA 0.525 55.400 54.840 0.057 0.000 0.876 246 L CB -0.034 42.071 42.059 0.076 0.000 1.072 246 L HN 0.510 nan 8.230 nan 0.000 0.468 247 G N 0.625 109.459 108.800 0.058 0.000 2.162 247 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.260 247 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.260 247 G C 0.455 175.409 174.900 0.089 0.000 0.976 247 G CA 0.162 45.301 45.100 0.065 0.000 0.655 247 G HN 0.505 nan 8.290 nan 0.000 0.533 248 A N -0.172 122.716 122.820 0.113 0.000 2.425 248 A HA 0.612 4.927 4.320 -0.008 0.000 0.249 248 A C 0.564 178.291 177.584 0.239 0.000 1.084 248 A CA 0.457 52.599 52.037 0.175 0.000 0.781 248 A CB 0.358 19.477 19.000 0.197 0.000 1.019 248 A HN 0.464 nan 8.150 nan 0.000 0.490 249 K N 1.652 122.171 120.400 0.198 0.000 2.185 249 K HA 0.266 4.581 4.320 -0.008 0.000 0.269 249 K C -0.282 176.332 176.600 0.023 0.000 0.987 249 K CA -0.491 55.868 56.287 0.121 0.000 0.865 249 K CB 1.676 34.205 32.500 0.049 0.000 1.090 249 K HN 0.662 nan 8.250 nan 0.000 0.450 250 K N 3.782 124.104 120.400 -0.130 0.000 2.378 250 K HA 0.052 4.367 4.320 -0.008 0.000 0.288 250 K C -0.167 176.236 176.600 -0.328 0.000 1.057 250 K CA 0.138 56.086 56.287 -0.565 0.000 0.971 250 K CB 0.469 32.686 32.500 -0.473 0.000 0.975 250 K HN 0.448 nan 8.250 nan 0.000 0.475 251 R N 2.268 122.570 120.500 -0.331 0.000 2.523 251 R HA 0.128 4.463 4.340 -0.008 0.000 0.229 251 R C 1.342 177.477 176.300 -0.275 0.000 1.265 251 R CA -0.779 55.191 56.100 -0.217 0.000 1.081 251 R CB -0.002 30.221 30.300 -0.129 0.000 1.540 251 R HN 0.491 nan 8.270 nan 0.000 0.560 252 L N -0.085 120.959 121.223 -0.298 0.000 1.994 252 L HA -0.116 4.219 4.340 -0.008 0.000 0.208 252 L C 1.429 177.991 176.870 -0.513 0.000 1.071 252 L CA 2.000 56.540 54.840 -0.500 0.000 0.745 252 L CB -0.317 41.282 42.059 -0.766 0.000 0.892 252 L HN 0.546 nan 8.230 nan 0.000 0.431 253 F N -0.758 119.148 119.950 -0.072 0.000 2.419 253 F HA 0.185 4.707 4.527 -0.009 0.000 0.283 253 F C 0.972 176.752 175.800 -0.033 0.000 1.044 253 F CA -0.218 57.764 58.000 -0.031 0.000 1.376 253 F CB -0.601 38.395 39.000 -0.007 0.000 1.131 253 F HN 0.197 nan 8.300 nan 0.000 0.585 254 D N -1.620 118.848 120.400 0.112 0.000 2.506 254 D HA 0.219 4.854 4.640 -0.008 0.000 0.254 254 D C -1.391 174.867 176.300 -0.070 0.000 1.089 254 D CA -0.632 53.411 54.000 0.072 0.000 1.050 254 D CB 0.470 41.307 40.800 0.061 0.000 1.221 254 D HN 0.001 nan 8.370 nan 0.000 0.589 255 Y N -1.079 119.250 120.300 0.047 0.000 2.387 255 Y HA 0.467 5.012 4.550 -0.009 0.000 0.336 255 Y C 0.338 176.272 175.900 0.056 0.000 1.067 255 Y CA -0.850 57.280 58.100 0.049 0.000 1.114 255 Y CB 2.095 40.590 38.460 0.059 0.000 1.208 255 Y HN 0.376 nan 8.280 nan 0.000 0.458 256 V N 1.083 121.106 119.914 0.181 0.000 3.001 256 V HA 0.951 5.066 4.120 -0.008 0.000 0.314 256 V C -0.876 175.293 176.094 0.125 0.000 1.099 256 V CA -1.090 61.287 62.300 0.128 0.000 0.989 256 V CB 1.496 33.359 31.823 0.067 0.000 1.040 256 V HN 0.627 nan 8.190 nan 0.000 0.434 257 V N -0.652 119.321 119.914 0.097 0.000 2.914 257 V HA 0.656 4.771 4.120 -0.008 0.000 0.314 257 V C -0.178 175.945 176.094 0.049 0.000 1.084 257 V CA -1.230 61.115 62.300 0.076 0.000 0.963 257 V CB 1.645 33.515 31.823 0.078 0.000 1.025 257 V HN 1.000 nan 8.190 nan 0.000 0.432 258 K N 1.440 121.865 120.400 0.041 0.000 2.472 258 K HA 0.152 4.467 4.320 -0.008 0.000 0.280 258 K C 0.946 177.560 176.600 0.023 0.000 1.028 258 K CA 0.336 56.641 56.287 0.030 0.000 1.045 258 K CB 0.332 32.852 32.500 0.032 0.000 0.902 258 K HN 0.892 nan 8.250 nan 0.000 0.478 259 c N 2.875 121.480 118.600 0.008 0.000 2.403 259 c HA -0.140 4.425 4.570 -0.008 0.000 0.282 259 c C 2.211 176.302 174.090 0.002 0.000 1.297 259 c CA 1.033 57.347 56.329 -0.024 0.000 1.785 259 c CB -1.173 41.304 42.510 -0.055 0.000 1.963 259 c HN 0.933 nan 8.230 nan 0.000 0.507 260 N N 2.016 120.744 118.700 0.046 0.000 2.309 260 N HA -0.160 4.574 4.740 -0.008 0.000 0.182 260 N C 1.410 176.964 175.510 0.072 0.000 1.018 260 N CA 1.652 54.753 53.050 0.085 0.000 0.876 260 N CB -0.691 37.839 38.487 0.071 0.000 0.972 260 N HN 0.798 nan 8.380 nan 0.000 0.434 261 E N 0.110 120.339 120.200 0.048 0.000 2.385 261 E HA 0.069 4.414 4.350 -0.008 0.000 0.194 261 E C 1.979 178.597 176.600 0.031 0.000 1.013 261 E CA 0.465 56.891 56.400 0.042 0.000 0.866 261 E CB -0.508 29.216 29.700 0.041 0.000 0.832 261 E HN 0.290 nan 8.360 nan 0.000 0.500 262 G N 3.007 111.815 108.800 0.014 0.000 2.649 262 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.220 262 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.220 262 G C -0.592 174.287 174.900 -0.035 0.000 1.189 262 G CA 1.291 46.373 45.100 -0.031 0.000 0.777 262 G HN 0.369 nan 8.290 nan 0.000 0.602 263 P HA 0.032 nan 4.420 nan 0.000 0.230 263 P C 1.654 178.963 177.300 0.015 0.000 1.158 263 P CA 1.785 64.905 63.100 0.033 0.000 0.769 263 P CB -0.088 31.681 31.700 0.114 0.000 0.807 264 T N -4.815 109.751 114.554 0.021 0.000 3.069 264 T HA 0.198 4.543 4.350 -0.008 0.000 0.252 264 T C 0.619 175.337 174.700 0.031 0.000 1.053 264 T CA -0.210 61.904 62.100 0.024 0.000 0.964 264 T CB -0.619 68.266 68.868 0.029 0.000 1.005 264 T HN -0.071 nan 8.240 nan 0.000 0.532 265 L N 3.195 124.433 121.223 0.026 0.000 2.485 265 L HA 0.297 4.632 4.340 -0.008 0.000 0.275 265 L C -1.724 175.208 176.870 0.103 0.000 1.207 265 L CA -1.828 53.056 54.840 0.073 0.000 0.855 265 L CB 0.220 42.330 42.059 0.084 0.000 1.114 265 L HN 0.137 nan 8.230 nan 0.000 0.485 266 P HA 0.095 nan 4.420 nan 0.000 0.274 266 P C -1.013 176.396 177.300 0.182 0.000 1.231 266 P CA -0.611 62.556 63.100 0.112 0.000 0.790 266 P CB 0.589 32.331 31.700 0.070 0.000 0.951 267 D N 0.755 121.231 120.400 0.127 0.000 2.443 267 D HA 0.114 4.749 4.640 -0.008 0.000 0.234 267 D C 0.256 176.600 176.300 0.074 0.000 1.172 267 D CA 0.849 54.932 54.000 0.139 0.000 0.878 267 D CB 0.088 40.933 40.800 0.076 0.000 1.204 267 D HN 0.243 nan 8.370 nan 0.000 0.453 268 I N 0.791 121.394 120.570 0.054 0.000 2.498 268 I HA 0.218 4.383 4.170 -0.008 0.000 0.290 268 I C -0.307 175.730 176.117 -0.133 0.000 1.032 268 I CA -0.544 60.672 61.300 -0.140 0.000 1.073 268 I CB 1.876 39.702 38.000 -0.290 0.000 1.251 268 I HN 0.044 nan 8.210 nan 0.000 0.426 269 S N 5.079 120.586 115.700 -0.321 0.000 2.513 269 S HA 0.692 5.157 4.470 -0.008 0.000 0.299 269 S C -0.925 173.399 174.600 -0.459 0.000 1.087 269 S CA -0.475 57.616 58.200 -0.183 0.000 1.012 269 S CB 1.229 64.376 63.200 -0.089 0.000 1.044 269 S HN 0.290 nan 8.310 nan 0.000 0.485 270 F N 1.867 121.864 119.950 0.078 0.000 2.467 270 F HA 0.333 4.854 4.527 -0.009 0.000 0.336 270 F C 0.529 176.411 175.800 0.136 0.000 1.123 270 F CA -0.676 57.331 58.000 0.011 0.000 0.964 270 F CB 1.104 40.078 39.000 -0.043 0.000 1.136 270 F HN 0.605 nan 8.300 nan 0.000 0.447 271 H N 5.474 124.584 119.070 0.067 0.000 2.690 271 H HA 0.556 5.107 4.556 -0.007 0.000 0.289 271 H C -1.320 174.061 175.328 0.088 0.000 1.089 271 H CA -0.465 55.619 56.048 0.059 0.000 1.299 271 H CB 0.515 30.268 29.762 -0.015 0.000 1.405 271 H HN 0.591 nan 8.280 nan 0.000 0.463 272 L N 5.520 126.848 121.223 0.174 0.000 2.404 272 L HA 0.315 4.650 4.340 -0.008 0.000 0.272 272 L C 0.912 177.866 176.870 0.141 0.000 0.980 272 L CA -0.183 54.719 54.840 0.102 0.000 0.836 272 L CB 1.862 43.983 42.059 0.103 0.000 1.238 272 L HN 1.012 nan 8.230 nan 0.000 0.408 273 G N 2.687 111.490 108.800 0.005 0.000 2.583 273 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.292 273 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.292 273 G C 0.763 175.660 174.900 -0.005 0.000 1.203 273 G CA 0.263 45.383 45.100 0.032 0.000 0.987 273 G HN 0.936 nan 8.290 nan 0.000 0.554 274 G N 0.172 109.005 108.800 0.055 0.000 2.985 274 G HA2 0.432 4.387 3.960 -0.008 0.000 0.209 274 G HA3 0.432 4.387 3.960 -0.008 0.000 0.209 274 G C 0.641 175.564 174.900 0.038 0.000 1.165 274 G CA 1.350 46.479 45.100 0.048 0.000 0.776 274 G HN 0.641 nan 8.290 nan 0.000 0.541 275 K N 0.217 120.637 120.400 0.033 0.000 2.395 275 K HA 0.385 4.700 4.320 -0.008 0.000 0.247 275 K C -0.878 175.716 176.600 -0.010 0.000 0.973 275 K CA -0.723 55.484 56.287 -0.132 0.000 0.828 275 K CB 1.903 34.099 32.500 -0.506 0.000 1.272 275 K HN -0.075 nan 8.250 nan 0.000 0.439 276 E N 1.748 121.840 120.200 -0.178 0.000 2.174 276 E HA 0.170 4.515 4.350 -0.008 0.000 0.282 276 E C -1.129 175.286 176.600 -0.309 0.000 0.992 276 E CA -0.307 56.030 56.400 -0.105 0.000 0.803 276 E CB 0.962 30.596 29.700 -0.110 0.000 1.090 276 E HN 0.397 nan 8.360 nan 0.000 0.396 277 Y N 1.074 121.382 120.300 0.014 0.000 2.491 277 Y HA 0.172 4.717 4.550 -0.008 0.000 0.334 277 Y C 0.408 176.504 175.900 0.327 0.000 0.969 277 Y CA -0.438 57.633 58.100 -0.047 0.000 1.241 277 Y CB 1.277 39.581 38.460 -0.259 0.000 1.105 277 Y HN 0.128 nan 8.280 nan 0.000 0.503 278 T N 5.620 120.423 114.554 0.415 0.000 2.744 278 T HA 0.457 4.802 4.350 -0.008 0.000 0.291 278 T C -0.157 174.748 174.700 0.342 0.000 0.957 278 T CA -0.583 61.705 62.100 0.313 0.000 1.002 278 T CB 0.228 69.188 68.868 0.154 0.000 0.919 278 T HN 0.369 nan 8.240 nan 0.000 0.468 279 L N 4.347 125.772 121.223 0.337 0.000 2.272 279 L HA 0.421 4.756 4.340 -0.008 0.000 0.289 279 L C 1.371 178.413 176.870 0.288 0.000 1.032 279 L CA -0.934 54.070 54.840 0.274 0.000 0.810 279 L CB 1.152 43.433 42.059 0.370 0.000 1.205 279 L HN 0.713 nan 8.230 nan 0.000 0.422 280 T N -1.456 113.207 114.554 0.181 0.000 2.770 280 T HA 0.096 4.441 4.350 -0.008 0.000 0.281 280 T C 1.375 176.109 174.700 0.058 0.000 0.981 280 T CA -0.098 62.086 62.100 0.139 0.000 0.955 280 T CB 1.200 70.090 68.868 0.036 0.000 1.060 280 T HN 0.665 nan 8.240 nan 0.000 0.531 281 S N 0.437 116.052 115.700 -0.142 0.000 2.383 281 S HA -0.096 4.369 4.470 -0.008 0.000 0.229 281 S C 2.365 176.669 174.600 -0.494 0.000 1.030 281 S CA 0.738 58.585 58.200 -0.588 0.000 1.002 281 S CB -1.275 61.734 63.200 -0.318 0.000 0.829 281 S HN 1.056 nan 8.310 nan 0.000 0.467 282 A N 1.954 124.631 122.820 -0.238 0.000 2.125 282 A HA -0.070 4.245 4.320 -0.008 0.000 0.219 282 A C 1.771 179.235 177.584 -0.199 0.000 1.156 282 A CA 1.414 53.339 52.037 -0.187 0.000 0.671 282 A CB -0.480 18.455 19.000 -0.108 0.000 0.794 282 A HN 0.548 nan 8.150 nan 0.000 0.459 283 D N -1.837 118.469 120.400 -0.156 0.000 2.305 283 D HA 0.001 4.636 4.640 -0.008 0.000 0.206 283 D C 1.034 177.322 176.300 -0.020 0.000 0.974 283 D CA 1.343 55.296 54.000 -0.078 0.000 0.871 283 D CB -0.014 40.791 40.800 0.009 0.000 0.947 283 D HN 0.861 nan 8.370 nan 0.000 0.516 284 Y N -1.809 118.430 120.300 -0.102 0.000 2.610 284 Y HA 0.413 4.959 4.550 -0.008 0.000 0.254 284 Y C -0.076 175.740 175.900 -0.141 0.000 1.110 284 Y CA -0.525 57.516 58.100 -0.097 0.000 1.238 284 Y CB 0.280 38.761 38.460 0.035 0.000 1.322 284 Y HN -0.364 nan 8.280 nan 0.000 0.547 285 V N 2.626 122.278 119.914 -0.438 0.000 2.370 285 V HA 0.216 4.331 4.120 -0.008 0.000 0.279 285 V C -0.723 175.218 176.094 -0.255 0.000 1.029 285 V CA -0.599 61.536 62.300 -0.274 0.000 0.870 285 V CB 0.586 32.229 31.823 -0.300 0.000 0.984 285 V HN 0.172 nan 8.190 nan 0.000 0.451 286 F N 3.475 123.403 119.950 -0.036 0.000 2.541 286 F HA 0.225 4.746 4.527 -0.009 0.000 0.347 286 F C 1.028 176.770 175.800 -0.098 0.000 1.242 286 F CA -0.064 57.912 58.000 -0.040 0.000 1.123 286 F CB 0.323 39.323 39.000 0.000 0.000 1.354 286 F HN 0.472 nan 8.300 nan 0.000 0.621 287 Q N 2.498 122.274 119.800 -0.040 0.000 2.815 287 Q HA 0.055 4.390 4.340 -0.008 0.000 0.235 287 Q C 0.889 176.778 176.000 -0.184 0.000 1.354 287 Q CA 0.376 56.056 55.803 -0.205 0.000 0.953 287 Q CB -0.159 28.390 28.738 -0.314 0.000 1.613 287 Q HN 0.597 nan 8.270 nan 0.000 0.572 288 E N -0.208 119.933 120.200 -0.098 0.000 2.478 288 E HA 0.079 4.424 4.350 -0.008 0.000 0.194 288 E C -0.191 176.353 176.600 -0.094 0.000 1.045 288 E CA 0.107 56.472 56.400 -0.057 0.000 0.868 288 E CB 0.556 30.251 29.700 -0.008 0.000 0.885 288 E HN 0.365 nan 8.360 nan 0.000 0.505 289 S N -1.474 114.107 115.700 -0.198 0.000 2.587 289 S HA 0.269 4.734 4.470 -0.008 0.000 0.269 289 S C -1.497 172.902 174.600 -0.335 0.000 1.154 289 S CA -0.706 57.405 58.200 -0.149 0.000 0.824 289 S CB 0.435 63.607 63.200 -0.046 0.000 1.118 289 S HN 0.118 nan 8.310 nan 0.000 0.462 290 Y N 1.329 121.636 120.300 0.012 0.000 2.681 290 Y HA 0.438 4.983 4.550 -0.008 0.000 0.267 290 Y C 0.997 176.903 175.900 0.009 0.000 1.166 290 Y CA -0.230 57.874 58.100 0.007 0.000 1.209 290 Y CB 0.818 39.280 38.460 0.002 0.000 1.161 290 Y HN 0.505 nan 8.280 nan 0.000 0.534 291 S N -0.136 115.620 115.700 0.093 0.000 2.541 291 S HA 0.212 4.677 4.470 -0.008 0.000 0.283 291 S C 1.193 175.819 174.600 0.044 0.000 1.196 291 S CA -0.233 58.008 58.200 0.068 0.000 1.062 291 S CB 0.945 64.175 63.200 0.050 0.000 1.009 291 S HN 0.364 nan 8.310 nan 0.000 0.502 292 S N 3.939 119.664 115.700 0.042 0.000 2.515 292 S HA 0.032 4.497 4.470 -0.008 0.000 0.231 292 S C 1.083 175.698 174.600 0.025 0.000 0.987 292 S CA 0.375 58.595 58.200 0.033 0.000 0.936 292 S CB -0.298 62.921 63.200 0.032 0.000 0.766 292 S HN 0.747 nan 8.310 nan 0.000 0.528 293 K N 0.983 121.397 120.400 0.023 0.000 2.459 293 K HA 0.238 4.553 4.320 -0.008 0.000 0.193 293 K C 0.326 176.935 176.600 0.015 0.000 1.030 293 K CA 0.496 56.793 56.287 0.018 0.000 1.026 293 K CB 0.213 32.723 32.500 0.017 0.000 0.809 293 K HN 0.194 nan 8.250 nan 0.000 0.504 294 K N 0.799 121.208 120.400 0.015 0.000 2.259 294 K HA 0.385 4.700 4.320 -0.008 0.000 0.249 294 K C -0.597 176.008 176.600 0.008 0.000 0.942 294 K CA -0.618 55.674 56.287 0.009 0.000 0.816 294 K CB 2.001 34.503 32.500 0.004 0.000 1.155 294 K HN -0.064 nan 8.250 nan 0.000 0.428 295 L N 1.748 122.976 121.223 0.008 0.000 2.282 295 L HA 0.392 4.727 4.340 -0.008 0.000 0.288 295 L C -0.429 176.450 176.870 0.015 0.000 1.033 295 L CA -0.874 53.975 54.840 0.015 0.000 0.807 295 L CB 1.449 43.518 42.059 0.017 0.000 1.209 295 L HN 0.487 nan 8.230 nan 0.000 0.423 296 c N 1.562 120.177 118.600 0.024 0.000 2.355 296 c HA 0.523 5.088 4.570 -0.008 0.000 0.332 296 c C 0.751 174.894 174.090 0.089 0.000 1.255 296 c CA -0.561 55.791 56.329 0.039 0.000 1.792 296 c CB 1.314 43.825 42.510 0.002 0.000 2.300 296 c HN 0.773 nan 8.230 nan 0.000 0.515 297 T N 4.095 118.729 114.554 0.134 0.000 2.882 297 T HA 0.474 4.819 4.350 -0.008 0.000 0.287 297 T C -0.232 174.647 174.700 0.298 0.000 1.014 297 T CA -0.348 61.862 62.100 0.184 0.000 1.049 297 T CB 0.431 69.369 68.868 0.117 0.000 1.001 297 T HN 0.417 nan 8.240 nan 0.000 0.525 298 L N 1.198 122.582 121.223 0.269 0.000 2.325 298 L HA 0.572 4.907 4.340 -0.008 0.000 0.278 298 L C 0.910 177.941 176.870 0.267 0.000 1.023 298 L CA -1.261 53.748 54.840 0.283 0.000 0.811 298 L CB 1.260 43.484 42.059 0.275 0.000 1.249 298 L HN 0.797 nan 8.230 nan 0.000 0.431 299 A N 4.849 127.830 122.820 0.269 0.000 2.543 299 A HA 0.461 4.776 4.320 -0.008 0.000 0.258 299 A C 0.206 177.957 177.584 0.279 0.000 1.391 299 A CA 0.212 52.439 52.037 0.316 0.000 1.066 299 A CB -0.914 18.198 19.000 0.187 0.000 0.972 299 A HN 0.579 nan 8.150 nan 0.000 0.560 300 I N 1.279 121.946 120.570 0.162 0.000 2.534 300 I HA 0.339 4.504 4.170 -0.008 0.000 0.288 300 I C -0.511 175.718 176.117 0.187 0.000 1.077 300 I CA -0.746 60.680 61.300 0.210 0.000 1.051 300 I CB 1.883 39.981 38.000 0.164 0.000 1.234 300 I HN 0.515 nan 8.210 nan 0.000 0.425 301 H N 4.721 123.828 119.070 0.063 0.000 2.946 301 H HA 0.794 5.345 4.556 -0.008 0.000 0.365 301 H C -1.533 173.849 175.328 0.090 0.000 1.197 301 H CA -1.333 54.767 56.048 0.087 0.000 1.131 301 H CB 1.713 31.500 29.762 0.041 0.000 1.849 301 H HN 0.587 nan 8.280 nan 0.000 0.555 302 A N 2.799 125.556 122.820 -0.104 0.000 2.320 302 A HA 0.530 4.845 4.320 -0.008 0.000 0.287 302 A C -0.115 177.267 177.584 -0.337 0.000 1.181 302 A CA -0.650 51.265 52.037 -0.205 0.000 0.831 302 A CB -0.145 18.846 19.000 -0.015 0.000 1.102 302 A HN 0.789 nan 8.150 nan 0.000 0.513 303 M N 3.353 122.745 119.600 -0.347 0.000 2.224 303 M HA 0.285 4.760 4.480 -0.008 0.000 0.281 303 M C -1.842 174.370 176.300 -0.147 0.000 1.025 303 M CA -0.498 54.672 55.300 -0.216 0.000 0.954 303 M CB 1.629 34.101 32.600 -0.214 0.000 1.639 303 M HN 0.590 nan 8.290 nan 0.000 0.461 304 D N 6.694 127.041 120.400 -0.088 0.000 2.393 304 D HA 0.302 4.937 4.640 -0.008 0.000 0.232 304 D C -0.382 175.893 176.300 -0.041 0.000 1.192 304 D CA 0.256 54.213 54.000 -0.072 0.000 0.882 304 D CB 0.700 41.470 40.800 -0.050 0.000 1.038 304 D HN 0.601 nan 8.370 nan 0.000 0.499 305 I N 5.083 125.627 120.570 -0.042 0.000 2.337 305 I HA 0.130 4.295 4.170 -0.008 0.000 0.291 305 I C -1.839 174.272 176.117 -0.011 0.000 1.046 305 I CA -1.698 59.593 61.300 -0.014 0.000 1.324 305 I CB 1.058 39.057 38.000 -0.002 0.000 1.409 305 I HN 0.024 nan 8.210 nan 0.000 0.494 306 P HA 0.251 nan 4.420 nan 0.000 0.274 306 P C -2.603 174.697 177.300 0.001 0.000 1.231 306 P CA -1.680 61.418 63.100 -0.003 0.000 0.790 306 P CB -0.100 31.600 31.700 0.001 0.000 0.951 307 P HA 0.007 nan 4.420 nan 0.000 0.266 307 P C -1.321 175.980 177.300 0.001 0.000 1.193 307 P CA -0.416 62.685 63.100 0.001 0.000 0.770 307 P CB -0.621 31.079 31.700 -0.000 0.000 0.836 308 P HA -0.069 nan 4.420 nan 0.000 0.221 308 P C 1.068 178.371 177.300 0.005 0.000 1.155 308 P CA 1.249 64.350 63.100 0.000 0.000 0.812 308 P CB -0.213 31.484 31.700 -0.004 0.000 0.801 309 T N -0.359 114.200 114.554 0.008 0.000 2.635 309 T HA -0.037 4.308 4.350 -0.008 0.000 0.267 309 T C 1.348 176.061 174.700 0.022 0.000 1.040 309 T CA 1.753 63.863 62.100 0.017 0.000 1.156 309 T CB -0.907 67.975 68.868 0.023 0.000 0.863 309 T HN 0.294 nan 8.240 nan 0.000 0.430 310 G N 1.251 110.060 108.800 0.015 0.000 2.887 310 G HA2 0.550 4.505 3.960 -0.008 0.000 0.277 310 G HA3 0.550 4.505 3.960 -0.008 0.000 0.277 310 G C -2.807 172.096 174.900 0.004 0.000 1.346 310 G CA -1.561 43.545 45.100 0.011 0.000 1.058 310 G HN 0.052 nan 8.290 nan 0.000 0.535 311 P HA 0.169 nan 4.420 nan 0.000 0.263 311 P C -0.270 177.032 177.300 0.003 0.000 1.175 311 P CA 0.692 63.781 63.100 -0.019 0.000 0.761 311 P CB 1.028 32.712 31.700 -0.028 0.000 0.794 312 T N 2.007 116.553 114.554 -0.014 0.000 2.830 312 T HA 0.408 4.753 4.350 -0.008 0.000 0.322 312 T C -1.524 173.186 174.700 0.016 0.000 1.501 312 T CA -0.629 61.505 62.100 0.056 0.000 1.036 312 T CB 0.285 69.203 68.868 0.084 0.000 1.379 312 T HN 0.143 nan 8.240 nan 0.000 0.493 313 W N 1.991 123.300 121.300 0.015 0.000 2.184 313 W HA 0.640 5.294 4.660 -0.010 0.000 0.338 313 W C 0.401 176.918 176.519 -0.002 0.000 1.257 313 W CA -0.202 57.150 57.345 0.012 0.000 1.243 313 W CB 0.619 30.095 29.460 0.026 0.000 1.122 313 W HN 0.824 nan 8.180 nan 0.000 0.585 314 A N 3.127 126.091 122.820 0.240 0.000 2.335 314 A HA 0.694 5.009 4.320 -0.008 0.000 0.304 314 A C -1.331 176.316 177.584 0.105 0.000 1.118 314 A CA -0.826 51.299 52.037 0.146 0.000 0.757 314 A CB 0.493 19.570 19.000 0.129 0.000 1.188 314 A HN 0.637 nan 8.150 nan 0.000 0.460 315 L N 4.069 125.284 121.223 -0.014 0.000 2.288 315 L HA 0.465 4.800 4.340 -0.008 0.000 0.283 315 L C 1.081 177.977 176.870 0.044 0.000 1.072 315 L CA -0.358 54.396 54.840 -0.142 0.000 0.862 315 L CB 0.637 42.327 42.059 -0.617 0.000 1.245 315 L HN 0.877 nan 8.230 nan 0.000 0.432 316 G N 1.206 110.076 108.800 0.117 0.000 2.714 316 G HA2 0.397 4.352 3.960 -0.008 0.000 0.197 316 G HA3 0.397 4.352 3.960 -0.008 0.000 0.197 316 G C 1.054 176.043 174.900 0.148 0.000 1.449 316 G CA 0.274 45.451 45.100 0.128 0.000 1.065 316 G HN 0.570 nan 8.290 nan 0.000 0.575 317 A N -1.224 121.651 122.820 0.091 0.000 1.940 317 A HA -0.044 4.271 4.320 -0.008 0.000 0.219 317 A C 2.436 180.080 177.584 0.100 0.000 1.176 317 A CA 2.671 54.755 52.037 0.078 0.000 0.631 317 A CB -1.229 17.784 19.000 0.021 0.000 0.814 317 A HN 0.529 nan 8.150 nan 0.000 0.446 318 T N -1.075 113.561 114.554 0.135 0.000 2.685 318 T HA -0.202 4.143 4.350 -0.008 0.000 0.268 318 T C 1.578 176.343 174.700 0.107 0.000 1.034 318 T CA 1.828 64.009 62.100 0.135 0.000 1.149 318 T CB -0.367 68.635 68.868 0.223 0.000 0.860 318 T HN 0.519 nan 8.240 nan 0.000 0.449 319 F N 0.729 120.672 119.950 -0.012 0.000 2.147 319 F HA 0.157 4.680 4.527 -0.006 0.000 0.291 319 F C 1.991 177.792 175.800 0.002 0.000 1.093 319 F CA 0.695 58.669 58.000 -0.044 0.000 1.263 319 F CB -0.175 38.744 39.000 -0.136 0.000 1.036 319 F HN 0.014 nan 8.300 nan 0.000 0.481 320 I N 0.246 120.945 120.570 0.215 0.000 2.264 320 I HA -0.311 3.854 4.170 -0.008 0.000 0.248 320 I C 2.463 178.612 176.117 0.054 0.000 1.111 320 I CA 1.168 62.568 61.300 0.167 0.000 1.382 320 I CB -0.528 37.586 38.000 0.189 0.000 1.060 320 I HN 0.064 nan 8.210 nan 0.000 0.418 321 R N 0.631 121.149 120.500 0.029 0.000 2.113 321 R HA -0.267 4.068 4.340 -0.008 0.000 0.244 321 R C 2.348 178.668 176.300 0.034 0.000 1.142 321 R CA 1.912 58.044 56.100 0.054 0.000 0.953 321 R CB -0.325 29.970 30.300 -0.009 0.000 0.860 321 R HN 0.344 nan 8.270 nan 0.000 0.438 322 K N -0.647 119.593 120.400 -0.266 0.000 2.137 322 K HA -0.019 4.296 4.320 -0.008 0.000 0.202 322 K C -0.373 175.821 176.600 -0.676 0.000 1.052 322 K CA 0.670 56.608 56.287 -0.582 0.000 0.961 322 K CB 0.338 32.184 32.500 -1.089 0.000 0.741 322 K HN -0.075 nan 8.250 nan 0.000 0.452 323 F N 0.589 120.452 119.950 -0.145 0.000 2.366 323 F HA 0.201 4.723 4.527 -0.008 0.000 0.366 323 F C -0.489 175.413 175.800 0.171 0.000 1.096 323 F CA -1.472 56.505 58.000 -0.039 0.000 1.060 323 F CB 0.228 39.013 39.000 -0.358 0.000 1.282 323 F HN -0.084 nan 8.300 nan 0.000 0.450 324 Y N 2.640 123.102 120.300 0.270 0.000 2.895 324 Y HA 0.121 4.666 4.550 -0.008 0.000 0.334 324 Y C 0.322 176.409 175.900 0.312 0.000 1.261 324 Y CA 0.706 58.955 58.100 0.248 0.000 1.560 324 Y CB 0.282 38.880 38.460 0.230 0.000 1.253 324 Y HN 0.570 nan 8.280 nan 0.000 0.582 325 T N 7.191 121.699 114.554 -0.077 0.000 2.812 325 T HA 0.233 4.578 4.350 -0.008 0.000 0.282 325 T C -1.017 173.361 174.700 -0.538 0.000 0.990 325 T CA -0.876 61.091 62.100 -0.222 0.000 0.960 325 T CB 1.150 69.913 68.868 -0.175 0.000 0.948 325 T HN 0.630 nan 8.240 nan 0.000 0.438 326 E N 2.604 122.351 120.200 -0.755 0.000 2.151 326 E HA 0.466 4.811 4.350 -0.008 0.000 0.275 326 E C -1.333 174.736 176.600 -0.885 0.000 0.936 326 E CA -0.727 55.249 56.400 -0.706 0.000 0.777 326 E CB 0.746 29.907 29.700 -0.898 0.000 1.108 326 E HN 0.453 nan 8.360 nan 0.000 0.401 327 F N 3.105 122.780 119.950 -0.459 0.000 2.388 327 F HA 0.240 4.761 4.527 -0.010 0.000 0.358 327 F C 0.186 175.832 175.800 -0.257 0.000 1.122 327 F CA -0.853 56.767 58.000 -0.634 0.000 1.056 327 F CB 1.230 39.496 39.000 -1.224 0.000 1.155 327 F HN 0.300 nan 8.300 nan 0.000 0.461 328 D N 3.345 123.821 120.400 0.126 0.000 2.440 328 D HA 0.263 4.898 4.640 -0.008 0.000 0.239 328 D C 0.780 177.260 176.300 0.299 0.000 1.084 328 D CA -0.362 53.729 54.000 0.151 0.000 0.843 328 D CB 1.016 41.822 40.800 0.010 0.000 1.097 328 D HN 0.366 nan 8.370 nan 0.000 0.531 329 R N 2.886 123.544 120.500 0.262 0.000 2.140 329 R HA 0.021 4.356 4.340 -0.008 0.000 0.213 329 R C 1.765 178.105 176.300 0.067 0.000 1.059 329 R CA 0.309 56.525 56.100 0.194 0.000 1.000 329 R CB -0.140 30.272 30.300 0.186 0.000 0.910 329 R HN 0.359 nan 8.270 nan 0.000 0.455 330 R N 1.666 122.195 120.500 0.047 0.000 2.080 330 R HA -0.099 4.236 4.340 -0.008 0.000 0.236 330 R C 0.880 177.171 176.300 -0.015 0.000 1.137 330 R CA 2.196 58.300 56.100 0.007 0.000 0.943 330 R CB -0.397 29.901 30.300 -0.003 0.000 0.846 330 R HN 0.231 nan 8.270 nan 0.000 0.431 331 N N 0.155 118.839 118.700 -0.026 0.000 2.236 331 N HA 0.121 4.856 4.740 -0.008 0.000 0.196 331 N C -0.810 174.679 175.510 -0.035 0.000 1.114 331 N CA 0.088 53.105 53.050 -0.055 0.000 0.859 331 N CB 0.412 38.827 38.487 -0.120 0.000 0.982 331 N HN 0.197 nan 8.380 nan 0.000 0.493 332 N N 1.791 120.490 118.700 -0.002 0.000 2.688 332 N HA -0.190 4.545 4.740 -0.008 0.000 0.258 332 N C -0.877 174.660 175.510 0.045 0.000 1.016 332 N CA 0.904 53.954 53.050 -0.001 0.000 0.747 332 N CB -0.715 37.735 38.487 -0.062 0.000 0.895 332 N HN 0.591 nan 8.380 nan 0.000 0.543 333 R N -0.869 119.696 120.500 0.107 0.000 2.855 333 R HA 0.777 5.112 4.340 -0.008 0.000 0.266 333 R C -0.725 175.648 176.300 0.122 0.000 1.034 333 R CA -0.865 55.293 56.100 0.096 0.000 0.944 333 R CB 1.437 31.745 30.300 0.013 0.000 1.219 333 R HN 0.031 nan 8.270 nan 0.000 0.474 334 I N 0.557 121.114 120.570 -0.021 0.000 2.433 334 I HA 0.443 4.608 4.170 -0.008 0.000 0.292 334 I C -0.068 175.731 176.117 -0.530 0.000 1.001 334 I CA -0.907 60.161 61.300 -0.386 0.000 1.119 334 I CB 2.338 40.027 38.000 -0.519 0.000 1.289 334 I HN 0.860 nan 8.210 nan 0.000 0.438 335 G N 5.436 113.776 108.800 -0.768 0.000 2.416 335 G HA2 0.708 4.663 3.960 -0.008 0.000 0.324 335 G HA3 0.708 4.663 3.960 -0.008 0.000 0.324 335 G C -1.297 173.130 174.900 -0.788 0.000 1.194 335 G CA -0.231 44.312 45.100 -0.929 0.000 0.922 335 G HN 0.278 nan 8.290 nan 0.000 0.467 336 F N 1.062 120.977 119.950 -0.058 0.000 2.482 336 F HA 0.748 5.270 4.527 -0.009 0.000 0.331 336 F C 0.512 176.509 175.800 0.328 0.000 1.115 336 F CA -0.873 57.227 58.000 0.166 0.000 0.955 336 F CB 2.445 41.453 39.000 0.013 0.000 1.136 336 F HN 0.667 nan 8.300 nan 0.000 0.452 337 A N 3.110 126.225 122.820 0.492 0.000 2.469 337 A HA 0.699 5.014 4.320 -0.008 0.000 0.299 337 A C -1.354 176.451 177.584 0.368 0.000 1.098 337 A CA -0.856 51.289 52.037 0.179 0.000 0.737 337 A CB 1.478 20.155 19.000 -0.538 0.000 1.312 337 A HN 0.821 nan 8.150 nan 0.000 0.414 338 L N 1.902 123.313 121.223 0.313 0.000 2.418 338 L HA 0.381 4.716 4.340 -0.008 0.000 0.274 338 L C 0.867 177.865 176.870 0.214 0.000 1.135 338 L CA -0.302 54.729 54.840 0.319 0.000 0.870 338 L CB 0.761 42.952 42.059 0.219 0.000 1.154 338 L HN 0.889 nan 8.230 nan 0.000 0.462 339 A N 6.714 129.638 122.820 0.174 0.000 2.477 339 A HA 0.258 4.573 4.320 -0.008 0.000 0.246 339 A C 0.149 177.703 177.584 -0.050 0.000 1.078 339 A CA -0.221 51.860 52.037 0.074 0.000 0.770 339 A CB 0.180 19.165 19.000 -0.024 0.000 1.011 339 A HN 0.792 nan 8.150 nan 0.000 0.494 340 R N 1.795 122.240 120.500 -0.092 0.000 2.198 340 R HA 0.358 4.693 4.340 -0.008 0.000 0.339 340 R C -0.800 175.410 176.300 -0.150 0.000 1.020 340 R CA -0.168 55.885 56.100 -0.078 0.000 0.864 340 R CB 0.510 30.766 30.300 -0.073 0.000 1.105 340 R HN 0.935 nan 8.270 nan 0.000 0.463 341 H N 0.000 119.102 119.070 0.054 0.000 2.539 341 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 341 H CA 0.000 56.079 56.048 0.052 0.000 1.023 341 H CB 0.000 29.773 29.762 0.019 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496