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 1rwo_1_A DATA FIRST_RESID 125 DATA SEQUENCE TSSGSEGNVK LCSLEEAQRI WKQKSAEIYP IMDKSSRTRL ALIICNEEFD DATA SEQUENCE SIPRRTGAEV DITGMTMLLQ NLGYSVDVKK NLTASDMTTE LEAFAHRPEH DATA SEQUENCE KTSDSTFLVF MSHGIREGIC GKKHSEQVPD ILQLNAIFNM LNTKNCPSLK DATA SEQUENCE DKPKVIIIQA CRGDSPGVVW FKD 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 125 T HA 0.000 nan 4.350 nan 0.000 0.228 125 T C 0.000 174.697 174.700 -0.004 0.000 1.109 125 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 125 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 126 S N 1.131 116.828 115.700 -0.005 0.000 2.593 126 S HA 0.102 4.572 4.470 0.000 0.000 0.217 126 S C 1.950 176.546 174.600 -0.007 0.000 0.966 126 S CA 0.851 59.048 58.200 -0.006 0.000 0.914 126 S CB -0.316 62.881 63.200 -0.006 0.000 0.776 126 S HN 1.000 nan 8.310 nan 0.000 0.523 127 S N 0.954 116.650 115.700 -0.007 0.000 2.453 127 S HA 0.240 4.710 4.470 0.000 0.000 0.231 127 S C 1.239 175.834 174.600 -0.008 0.000 1.005 127 S CA 0.177 58.373 58.200 -0.007 0.000 0.949 127 S CB -0.901 62.295 63.200 -0.007 0.000 0.774 127 S HN 0.647 nan 8.310 nan 0.000 0.510 128 G N 1.288 110.083 108.800 -0.009 0.000 2.621 128 G HA2 0.365 4.325 3.960 0.000 0.000 0.271 128 G HA3 0.365 4.325 3.960 0.000 0.000 0.271 128 G C 0.959 175.852 174.900 -0.011 0.000 1.236 128 G CA 0.003 45.097 45.100 -0.010 0.000 0.958 128 G HN 0.457 nan 8.290 nan 0.000 0.512 129 S N -1.175 114.518 115.700 -0.013 0.000 2.423 129 S HA -0.094 4.376 4.470 0.000 0.000 0.231 129 S C 1.605 176.197 174.600 -0.014 0.000 1.014 129 S CA 1.685 59.876 58.200 -0.014 0.000 0.965 129 S CB -0.126 63.063 63.200 -0.018 0.000 0.785 129 S HN 0.572 nan 8.310 nan 0.000 0.495 130 E N 1.460 121.653 120.200 -0.012 0.000 2.478 130 E HA 0.364 4.714 4.350 0.000 0.000 0.194 130 E C 1.604 178.198 176.600 -0.010 0.000 1.045 130 E CA 0.381 56.774 56.400 -0.010 0.000 0.868 130 E CB -0.409 29.286 29.700 -0.008 0.000 0.885 130 E HN 0.588 nan 8.360 nan 0.000 0.505 131 G N 1.970 110.764 108.800 -0.010 0.000 2.660 131 G HA2 -0.450 3.510 3.960 0.000 0.000 0.321 131 G HA3 -0.450 3.510 3.960 0.000 0.000 0.321 131 G C 0.879 175.774 174.900 -0.008 0.000 1.246 131 G CA 0.587 45.681 45.100 -0.010 0.000 1.000 131 G HN 0.324 nan 8.290 nan 0.000 0.550 132 N N 0.588 119.283 118.700 -0.009 0.000 2.467 132 N HA 0.107 4.847 4.740 0.000 0.000 0.184 132 N C 0.828 176.335 175.510 -0.005 0.000 1.106 132 N CA 0.706 53.752 53.050 -0.007 0.000 0.892 132 N CB 0.217 38.700 38.487 -0.008 0.000 0.969 132 N HN 0.377 nan 8.380 nan 0.000 0.454 133 V N 2.387 122.297 119.914 -0.006 0.000 2.479 133 V HA 0.012 4.132 4.120 0.000 0.000 0.281 133 V C 0.823 176.919 176.094 0.003 0.000 1.031 133 V CA -0.361 61.938 62.300 -0.002 0.000 1.038 133 V CB 0.348 32.169 31.823 -0.004 0.000 0.981 133 V HN 0.022 nan 8.190 nan 0.000 0.478 134 K N 4.262 124.666 120.400 0.007 0.000 2.451 134 K HA 0.159 4.479 4.320 0.000 0.000 0.280 134 K C -0.441 176.166 176.600 0.012 0.000 1.020 134 K CA -0.529 55.764 56.287 0.009 0.000 1.008 134 K CB 0.385 32.893 32.500 0.012 0.000 0.917 134 K HN 0.297 nan 8.250 nan 0.000 0.478 135 L N 2.623 123.851 121.223 0.009 0.000 2.395 135 L HA 0.096 4.436 4.340 0.000 0.000 0.269 135 L C 0.055 176.933 176.870 0.014 0.000 1.133 135 L CA -0.274 54.572 54.840 0.009 0.000 0.812 135 L CB 0.926 42.987 42.059 0.003 0.000 1.125 135 L HN 0.723 nan 8.230 nan 0.000 0.452 136 C N 3.491 122.800 119.300 0.016 0.000 2.303 136 C HA 0.560 5.020 4.460 0.000 0.000 0.341 136 C C 0.939 175.935 174.990 0.011 0.000 1.244 136 C CA -0.807 58.223 59.018 0.020 0.000 1.765 136 C CB -0.873 26.884 27.740 0.029 0.000 2.379 136 C HN 0.929 nan 8.230 nan 0.000 0.530 137 S N 5.264 120.971 115.700 0.012 0.000 2.600 137 S HA 0.259 4.729 4.470 0.000 0.000 0.265 137 S C 0.988 175.590 174.600 0.004 0.000 1.325 137 S CA -0.526 57.678 58.200 0.006 0.000 1.002 137 S CB 0.587 63.792 63.200 0.008 0.000 0.921 137 S HN 0.768 nan 8.310 nan 0.000 0.554 138 L N 0.741 121.962 121.223 -0.003 0.000 2.131 138 L HA -0.093 4.247 4.340 0.000 0.000 0.210 138 L C 2.691 179.563 176.870 0.003 0.000 1.092 138 L CA 1.594 56.428 54.840 -0.009 0.000 0.759 138 L CB -0.577 41.473 42.059 -0.015 0.000 0.903 138 L HN 0.766 nan 8.230 nan 0.000 0.435 139 E N -0.640 119.566 120.200 0.010 0.000 2.072 139 E HA -0.188 4.163 4.350 0.000 0.000 0.190 139 E C 2.167 178.786 176.600 0.032 0.000 0.982 139 E CA 0.812 57.224 56.400 0.020 0.000 0.803 139 E CB -0.002 29.708 29.700 0.017 0.000 0.755 139 E HN 0.360 nan 8.360 nan 0.000 0.453 140 E N 0.182 120.400 120.200 0.030 0.000 2.106 140 E HA -0.150 4.200 4.350 0.000 0.000 0.192 140 E C 2.063 178.698 176.600 0.058 0.000 0.984 140 E CA 0.880 57.304 56.400 0.042 0.000 0.806 140 E CB -0.049 29.672 29.700 0.036 0.000 0.750 140 E HN 0.234 nan 8.360 nan 0.000 0.458 141 A N 0.903 123.750 122.820 0.046 0.000 1.969 141 A HA -0.179 4.141 4.320 0.000 0.000 0.218 141 A C 2.047 179.686 177.584 0.091 0.000 1.169 141 A CA 1.081 53.150 52.037 0.053 0.000 0.635 141 A CB -0.170 18.829 19.000 -0.003 0.000 0.810 141 A HN 0.109 nan 8.150 nan 0.000 0.445 142 Q N -0.805 119.040 119.800 0.074 0.000 2.187 142 Q HA -0.033 4.308 4.340 0.000 0.000 0.199 142 Q C 2.193 178.283 176.000 0.150 0.000 0.957 142 Q CA 0.785 56.659 55.803 0.117 0.000 0.857 142 Q CB -0.392 28.386 28.738 0.066 0.000 0.929 142 Q HN 0.659 nan 8.270 nan 0.000 0.453 143 R N 0.689 121.252 120.500 0.105 0.000 2.081 143 R HA -0.050 4.290 4.340 0.000 0.000 0.235 143 R C 2.138 178.499 176.300 0.102 0.000 1.131 143 R CA 0.906 57.058 56.100 0.087 0.000 0.960 143 R CB -0.314 30.022 30.300 0.061 0.000 0.856 143 R HN 0.252 nan 8.270 nan 0.000 0.436 144 I N -0.573 120.075 120.570 0.129 0.000 2.252 144 I HA -0.273 3.898 4.170 0.000 0.000 0.245 144 I C 2.282 178.508 176.117 0.181 0.000 1.102 144 I CA 1.011 62.394 61.300 0.139 0.000 1.385 144 I CB -0.370 37.723 38.000 0.155 0.000 1.064 144 I HN 0.344 nan 8.210 nan 0.000 0.414 145 W N 1.692 123.000 121.300 0.013 0.000 2.611 145 W HA -0.129 4.531 4.660 0.000 0.000 0.251 145 W C 2.023 178.544 176.519 0.005 0.000 1.265 145 W CA 0.971 58.322 57.345 0.009 0.000 1.295 145 W CB 0.243 29.709 29.460 0.011 0.000 1.129 145 W HN 0.123 nan 8.180 nan 0.000 0.630 146 K N -0.813 119.649 120.400 0.104 0.000 2.329 146 K HA -0.017 4.303 4.320 0.000 0.000 0.198 146 K C 2.174 178.764 176.600 -0.017 0.000 1.085 146 K CA 0.373 56.678 56.287 0.029 0.000 0.961 146 K CB -0.116 32.423 32.500 0.065 0.000 0.971 146 K HN -0.112 nan 8.250 nan 0.000 0.502 147 Q N 0.596 120.396 119.800 0.000 0.000 2.084 147 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 147 Q C 0.001 175.973 176.000 -0.046 0.000 0.978 147 Q CA 1.301 57.097 55.803 -0.012 0.000 0.844 147 Q CB 0.174 28.917 28.738 0.008 0.000 0.898 147 Q HN -0.010 nan 8.270 nan 0.000 0.426 148 K N -0.066 120.289 120.400 -0.076 0.000 2.182 148 K HA 0.237 4.558 4.320 0.000 0.000 0.262 148 K C -0.016 176.449 176.600 -0.225 0.000 0.957 148 K CA -0.270 55.942 56.287 -0.125 0.000 0.842 148 K CB 1.970 34.403 32.500 -0.112 0.000 1.099 148 K HN -0.089 nan 8.250 nan 0.000 0.438 149 S N 0.792 116.363 115.700 -0.215 0.000 2.078 149 S HA 0.090 4.560 4.470 0.000 0.000 0.194 149 S C 0.707 175.083 174.600 -0.374 0.000 1.346 149 S CA -0.098 57.944 58.200 -0.263 0.000 1.309 149 S CB -0.105 62.993 63.200 -0.169 0.000 0.721 149 S HN 0.701 nan 8.310 nan 0.000 0.396 150 A N 0.909 123.558 122.820 -0.284 0.000 2.810 150 A HA 0.217 4.537 4.320 0.000 0.000 0.247 150 A C 0.372 177.808 177.584 -0.247 0.000 1.576 150 A CA 0.002 51.870 52.037 -0.281 0.000 1.294 150 A CB -0.756 18.139 19.000 -0.175 0.000 0.976 150 A HN 0.561 nan 8.150 nan 0.000 0.631 151 E N -0.064 119.972 120.200 -0.274 0.000 2.887 151 E HA 0.285 4.635 4.350 0.000 0.000 0.206 151 E C -0.889 175.568 176.600 -0.238 0.000 0.983 151 E CA 0.060 56.322 56.400 -0.229 0.000 1.141 151 E CB 0.482 30.081 29.700 -0.168 0.000 1.061 151 E HN 0.643 nan 8.360 nan 0.000 0.468 152 I N 0.606 121.020 120.570 -0.261 0.000 2.569 152 I HA 0.251 4.421 4.170 0.000 0.000 0.296 152 I C -0.517 175.561 176.117 -0.064 0.000 1.028 152 I CA -1.114 60.111 61.300 -0.125 0.000 1.082 152 I CB 1.369 39.349 38.000 -0.033 0.000 1.264 152 I HN -0.055 nan 8.210 nan 0.000 0.429 153 Y N 5.924 126.286 120.300 0.104 0.000 2.526 153 Y HA 0.128 4.678 4.550 0.000 0.000 0.330 153 Y C -1.671 174.344 175.900 0.192 0.000 1.156 153 Y CA -1.451 56.721 58.100 0.119 0.000 1.419 153 Y CB -0.152 38.364 38.460 0.095 0.000 1.250 153 Y HN 0.284 nan 8.280 nan 0.000 0.540 154 P HA 0.089 nan 4.420 nan 0.000 0.268 154 P C -0.707 176.711 177.300 0.196 0.000 1.204 154 P CA 0.064 63.334 63.100 0.283 0.000 0.768 154 P CB 0.930 32.758 31.700 0.214 0.000 0.842 155 I N 3.532 124.174 120.570 0.120 0.000 2.359 155 I HA 0.258 4.428 4.170 0.000 0.000 0.294 155 I C 0.943 177.065 176.117 0.008 0.000 0.987 155 I CA -0.635 60.699 61.300 0.055 0.000 1.225 155 I CB 0.960 38.975 38.000 0.024 0.000 1.366 155 I HN 0.278 nan 8.210 nan 0.000 0.466 156 M N 4.288 123.891 119.600 0.005 0.000 2.228 156 M HA 0.123 4.603 4.480 0.000 0.000 0.326 156 M C 0.305 176.583 176.300 -0.036 0.000 1.122 156 M CA -0.179 55.114 55.300 -0.012 0.000 1.161 156 M CB 0.303 32.898 32.600 -0.008 0.000 1.437 156 M HN 0.484 nan 8.290 nan 0.000 0.465 157 D N 2.115 122.492 120.400 -0.038 0.000 2.493 157 D HA -0.057 4.583 4.640 0.000 0.000 0.240 157 D C 0.624 176.895 176.300 -0.048 0.000 1.142 157 D CA 0.521 54.493 54.000 -0.046 0.000 0.872 157 D CB 0.847 41.624 40.800 -0.039 0.000 1.173 157 D HN 0.551 nan 8.370 nan 0.000 0.467 158 K N 1.840 122.208 120.400 -0.054 0.000 2.152 158 K HA -0.171 4.149 4.320 0.000 0.000 0.206 158 K C 1.917 178.487 176.600 -0.050 0.000 1.048 158 K CA 1.449 57.702 56.287 -0.057 0.000 0.933 158 K CB 0.034 32.501 32.500 -0.055 0.000 0.721 158 K HN 0.461 nan 8.250 nan 0.000 0.447 159 S N -0.401 115.274 115.700 -0.042 0.000 2.423 159 S HA -0.094 4.376 4.470 0.000 0.000 0.231 159 S C 1.810 176.390 174.600 -0.034 0.000 1.014 159 S CA 1.347 59.525 58.200 -0.036 0.000 0.965 159 S CB 0.004 63.185 63.200 -0.031 0.000 0.785 159 S HN 0.384 nan 8.310 nan 0.000 0.495 160 S N 1.039 116.718 115.700 -0.035 0.000 2.549 160 S HA 0.232 4.702 4.470 0.000 0.000 0.225 160 S C 0.654 175.233 174.600 -0.035 0.000 1.039 160 S CA -0.822 57.359 58.200 -0.032 0.000 0.942 160 S CB -0.357 62.828 63.200 -0.026 0.000 0.881 160 S HN 0.721 nan 8.310 nan 0.000 0.503 161 R N 1.990 122.464 120.500 -0.043 0.000 2.543 161 R HA 0.412 4.752 4.340 0.000 0.000 0.277 161 R C -0.663 175.603 176.300 -0.057 0.000 1.074 161 R CA 0.383 56.454 56.100 -0.048 0.000 1.076 161 R CB -0.119 30.146 30.300 -0.058 0.000 0.993 161 R HN 0.163 nan 8.270 nan 0.000 0.459 162 T N 0.728 115.250 114.554 -0.052 0.000 3.390 162 T HA 0.298 4.648 4.350 0.000 0.000 0.351 162 T C -0.016 174.654 174.700 -0.050 0.000 1.759 162 T CA -0.932 61.134 62.100 -0.056 0.000 1.561 162 T CB 0.178 69.010 68.868 -0.059 0.000 1.011 162 T HN 0.547 nan 8.240 nan 0.000 0.689 163 R N 1.362 121.820 120.500 -0.069 0.000 2.489 163 R HA 0.462 4.802 4.340 0.000 0.000 0.287 163 R C -0.752 175.625 176.300 0.128 0.000 1.053 163 R CA -0.511 55.569 56.100 -0.032 0.000 1.036 163 R CB 0.428 30.486 30.300 -0.402 0.000 0.966 163 R HN 0.341 nan 8.270 nan 0.000 0.432 164 L N 1.847 123.250 121.223 0.301 0.000 2.354 164 L HA 0.660 5.000 4.340 0.000 0.000 0.269 164 L C -0.616 176.616 176.870 0.604 0.000 1.005 164 L CA -0.293 54.756 54.840 0.349 0.000 0.819 164 L CB 2.025 44.123 42.059 0.066 0.000 1.311 164 L HN 0.794 nan 8.230 nan 0.000 0.423 165 A N 2.805 125.905 122.820 0.466 0.000 2.498 165 A HA 0.865 5.185 4.320 0.000 0.000 0.298 165 A C -1.965 175.609 177.584 -0.017 0.000 1.075 165 A CA -0.483 51.700 52.037 0.244 0.000 0.714 165 A CB 1.753 20.775 19.000 0.037 0.000 1.299 165 A HN 0.583 nan 8.150 nan 0.000 0.407 166 L N 1.722 122.708 121.223 -0.395 0.000 2.381 166 L HA 0.755 5.095 4.340 0.000 0.000 0.274 166 L C -1.459 175.130 176.870 -0.468 0.000 0.988 166 L CA -0.213 54.278 54.840 -0.581 0.000 0.824 166 L CB 1.315 42.653 42.059 -1.202 0.000 1.263 166 L HN 0.590 nan 8.230 nan 0.000 0.410 167 I N 6.336 126.699 120.570 -0.345 0.000 2.362 167 I HA 0.415 4.585 4.170 0.000 0.000 0.289 167 I C -0.647 175.280 176.117 -0.318 0.000 0.994 167 I CA -0.387 60.719 61.300 -0.323 0.000 1.158 167 I CB 1.557 39.439 38.000 -0.197 0.000 1.315 167 I HN 0.499 nan 8.210 nan 0.000 0.451 168 I N 6.162 126.487 120.570 -0.408 0.000 2.339 168 I HA 0.316 4.486 4.170 0.000 0.000 0.290 168 I C -0.559 175.471 176.117 -0.146 0.000 0.994 168 I CA -0.409 60.734 61.300 -0.261 0.000 1.191 168 I CB 1.649 39.490 38.000 -0.265 0.000 1.343 168 I HN 0.551 nan 8.210 nan 0.000 0.458 169 C N 6.605 125.846 119.300 -0.097 0.000 2.364 169 C HA 0.446 4.906 4.460 0.000 0.000 0.324 169 C C -0.445 174.503 174.990 -0.070 0.000 1.234 169 C CA -0.606 58.377 59.018 -0.058 0.000 1.417 169 C CB 0.194 27.897 27.740 -0.062 0.000 2.101 169 C HN 0.809 nan 8.230 nan 0.000 0.466 170 N N 3.677 122.349 118.700 -0.046 0.000 2.425 170 N HA 0.298 5.038 4.740 0.000 0.000 0.268 170 N C 0.409 175.817 175.510 -0.169 0.000 0.991 170 N CA -0.122 52.808 53.050 -0.199 0.000 0.931 170 N CB 1.598 39.960 38.487 -0.209 0.000 1.130 170 N HN 0.907 nan 8.380 nan 0.000 0.493 171 E N 2.133 122.170 120.200 -0.272 0.000 2.406 171 E HA 0.064 4.414 4.350 0.000 0.000 0.204 171 E C -0.378 176.188 176.600 -0.056 0.000 0.820 171 E CA 0.128 56.498 56.400 -0.051 0.000 1.136 171 E CB 0.409 30.089 29.700 -0.033 0.000 1.129 171 E HN 0.381 nan 8.360 nan 0.000 0.530 172 E N 0.242 120.286 120.200 -0.259 0.000 2.146 172 E HA 0.367 4.717 4.350 0.000 0.000 0.282 172 E C -1.547 174.852 176.600 -0.336 0.000 0.989 172 E CA -0.318 55.998 56.400 -0.139 0.000 0.799 172 E CB 0.800 30.446 29.700 -0.090 0.000 1.088 172 E HN 0.082 nan 8.360 nan 0.000 0.397 173 F N 1.602 121.594 119.950 0.071 0.000 2.561 173 F HA 0.275 4.802 4.527 0.000 0.000 0.321 173 F C 1.025 176.859 175.800 0.057 0.000 1.065 173 F CA -0.790 57.260 58.000 0.083 0.000 0.934 173 F CB 1.658 40.739 39.000 0.136 0.000 1.215 173 F HN 0.391 nan 8.300 nan 0.000 0.471 174 D N -0.099 120.444 120.400 0.237 0.000 2.123 174 D HA -0.061 4.580 4.640 0.000 0.000 0.200 174 D C 1.378 177.745 176.300 0.112 0.000 0.976 174 D CA 1.470 55.549 54.000 0.132 0.000 0.831 174 D CB 0.122 40.980 40.800 0.096 0.000 0.974 174 D HN 0.361 nan 8.370 nan 0.000 0.469 175 S N -0.938 114.835 115.700 0.123 0.000 2.628 175 S HA 0.242 4.712 4.470 0.000 0.000 0.246 175 S C 0.761 175.367 174.600 0.010 0.000 1.062 175 S CA -0.432 57.795 58.200 0.045 0.000 1.028 175 S CB 1.238 64.436 63.200 -0.004 0.000 0.985 175 S HN 0.182 nan 8.310 nan 0.000 0.551 176 I N 0.710 121.292 120.570 0.020 0.000 2.607 176 I HA 0.576 4.746 4.170 0.000 0.000 0.305 176 I C -2.974 173.117 176.117 -0.044 0.000 0.995 176 I CA -2.998 58.217 61.300 -0.141 0.000 1.148 176 I CB 0.337 38.084 38.000 -0.422 0.000 1.323 176 I HN -0.251 nan 8.210 nan 0.000 0.461 177 P HA 0.018 nan 4.420 nan 0.000 0.267 177 P C -0.558 176.900 177.300 0.263 0.000 1.201 177 P CA -0.217 62.929 63.100 0.076 0.000 0.775 177 P CB 0.427 32.147 31.700 0.033 0.000 0.854 178 R N 2.892 123.531 120.500 0.232 0.000 2.537 178 R HA 0.065 4.405 4.340 0.000 0.000 0.280 178 R C 0.174 176.602 176.300 0.213 0.000 1.058 178 R CA 0.022 56.278 56.100 0.261 0.000 1.057 178 R CB 0.263 30.656 30.300 0.155 0.000 0.973 178 R HN 0.424 nan 8.270 nan 0.000 0.438 179 R N 2.822 123.447 120.500 0.208 0.000 4.138 179 R HA 0.084 4.425 4.340 0.000 0.000 0.206 179 R C -0.327 176.006 176.300 0.054 0.000 1.667 179 R CA -0.049 56.097 56.100 0.078 0.000 1.481 179 R CB 0.252 30.566 30.300 0.022 0.000 1.388 179 R HN 0.525 nan 8.270 nan 0.000 0.776 180 T N 0.431 115.018 114.554 0.056 0.000 2.871 180 T HA 0.145 4.495 4.350 0.000 0.000 0.296 180 T C 1.418 176.131 174.700 0.021 0.000 0.998 180 T CA 1.134 63.256 62.100 0.037 0.000 1.162 180 T CB 1.083 69.973 68.868 0.038 0.000 0.947 180 T HN 0.821 nan 8.240 nan 0.000 0.536 181 G N 1.950 110.758 108.800 0.013 0.000 2.195 181 G HA2 -0.197 3.763 3.960 0.000 0.000 0.224 181 G HA3 -0.197 3.763 3.960 0.000 0.000 0.224 181 G C 1.163 176.062 174.900 -0.001 0.000 0.990 181 G CA 0.165 45.268 45.100 0.005 0.000 0.639 181 G HN 1.000 nan 8.290 nan 0.000 0.514 182 A N 0.289 123.109 122.820 -0.001 0.000 1.978 182 A HA 0.128 4.448 4.320 0.000 0.000 0.220 182 A C 1.910 179.484 177.584 -0.016 0.000 1.170 182 A CA 2.429 54.461 52.037 -0.009 0.000 0.636 182 A CB -0.335 18.661 19.000 -0.006 0.000 0.810 182 A HN 0.583 nan 8.150 nan 0.000 0.448 183 E N -0.255 119.937 120.200 -0.013 0.000 2.118 183 E HA -0.121 4.230 4.350 0.000 0.000 0.195 183 E C 1.896 178.486 176.600 -0.018 0.000 0.992 183 E CA 1.320 57.709 56.400 -0.017 0.000 0.804 183 E CB -0.321 29.371 29.700 -0.013 0.000 0.741 183 E HN 0.349 nan 8.360 nan 0.000 0.458 184 V N 1.316 121.222 119.914 -0.013 0.000 2.343 184 V HA -0.245 3.875 4.120 0.000 0.000 0.247 184 V C 1.599 177.682 176.094 -0.018 0.000 1.051 184 V CA 2.039 64.331 62.300 -0.013 0.000 1.036 184 V CB -0.524 31.294 31.823 -0.009 0.000 0.654 184 V HN 0.258 nan 8.190 nan 0.000 0.451 185 D N 0.144 120.533 120.400 -0.019 0.000 2.117 185 D HA -0.093 4.547 4.640 0.000 0.000 0.198 185 D C 2.124 178.403 176.300 -0.034 0.000 0.982 185 D CA 1.282 55.267 54.000 -0.023 0.000 0.828 185 D CB -0.157 40.631 40.800 -0.020 0.000 0.967 185 D HN 0.399 nan 8.370 nan 0.000 0.464 186 I N 1.070 121.618 120.570 -0.036 0.000 2.127 186 I HA -0.268 3.902 4.170 0.000 0.000 0.241 186 I C 2.431 178.521 176.117 -0.044 0.000 1.075 186 I CA 1.184 62.457 61.300 -0.046 0.000 1.334 186 I CB -0.423 37.550 38.000 -0.045 0.000 1.040 186 I HN -0.027 nan 8.210 nan 0.000 0.405 187 T N 0.400 114.933 114.554 -0.034 0.000 2.652 187 T HA -0.161 4.189 4.350 0.000 0.000 0.267 187 T C 1.909 176.589 174.700 -0.034 0.000 1.039 187 T CA 1.673 63.754 62.100 -0.031 0.000 1.153 187 T CB -0.892 67.961 68.868 -0.024 0.000 0.863 187 T HN 0.600 nan 8.240 nan 0.000 0.428 188 G N 1.618 110.399 108.800 -0.033 0.000 2.459 188 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 188 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 188 G C 1.545 176.416 174.900 -0.048 0.000 1.183 188 G CA 0.927 46.006 45.100 -0.035 0.000 0.776 188 G HN 0.276 nan 8.290 nan 0.000 0.552 189 M N 0.693 120.259 119.600 -0.056 0.000 2.132 189 M HA -0.011 4.469 4.480 0.000 0.000 0.263 189 M C 2.734 178.979 176.300 -0.091 0.000 1.065 189 M CA 1.338 56.591 55.300 -0.079 0.000 1.122 189 M CB -1.625 30.928 32.600 -0.078 0.000 1.365 189 M HN 0.171 nan 8.290 nan 0.000 0.411 190 T N 0.887 115.398 114.554 -0.072 0.000 2.652 190 T HA -0.138 4.212 4.350 0.000 0.000 0.267 190 T C 1.903 176.571 174.700 -0.053 0.000 1.039 190 T CA 1.289 63.351 62.100 -0.064 0.000 1.153 190 T CB -0.073 68.765 68.868 -0.050 0.000 0.863 190 T HN 0.179 nan 8.240 nan 0.000 0.428 191 M N 0.668 120.241 119.600 -0.046 0.000 2.117 191 M HA 0.059 4.539 4.480 0.000 0.000 0.262 191 M C 2.314 178.586 176.300 -0.045 0.000 1.065 191 M CA 1.055 56.333 55.300 -0.037 0.000 1.114 191 M CB -1.529 31.053 32.600 -0.031 0.000 1.361 191 M HN 0.218 nan 8.290 nan 0.000 0.408 192 L N 0.475 121.659 121.223 -0.065 0.000 2.017 192 L HA -0.143 4.197 4.340 0.000 0.000 0.208 192 L C 2.145 178.948 176.870 -0.111 0.000 1.073 192 L CA 1.761 56.550 54.840 -0.084 0.000 0.745 192 L CB -0.737 41.260 42.059 -0.103 0.000 0.894 192 L HN 0.239 nan 8.230 nan 0.000 0.432 193 L N -1.030 120.103 121.223 -0.150 0.000 2.141 193 L HA -0.179 4.161 4.340 0.000 0.000 0.209 193 L C 2.658 179.547 176.870 0.032 0.000 1.094 193 L CA 1.076 55.813 54.840 -0.172 0.000 0.763 193 L CB -0.620 41.282 42.059 -0.262 0.000 0.908 193 L HN 0.421 nan 8.230 nan 0.000 0.437 194 Q N -0.102 119.703 119.800 0.008 0.000 2.079 194 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 194 Q C 1.987 177.995 176.000 0.014 0.000 0.974 194 Q CA 1.227 57.045 55.803 0.025 0.000 0.840 194 Q CB -0.103 28.636 28.738 0.002 0.000 0.898 194 Q HN 0.533 nan 8.270 nan 0.000 0.430 195 N N 0.761 119.459 118.700 -0.004 0.000 2.149 195 N HA -0.131 4.609 4.740 0.000 0.000 0.188 195 N C 1.577 177.088 175.510 0.003 0.000 1.019 195 N CA 1.032 54.077 53.050 -0.008 0.000 0.857 195 N CB -0.112 38.364 38.487 -0.018 0.000 0.997 195 N HN 0.252 nan 8.380 nan 0.000 0.426 196 L N -0.601 120.640 121.223 0.030 0.000 2.599 196 L HA 0.168 4.509 4.340 0.000 0.000 0.230 196 L C 1.125 178.008 176.870 0.021 0.000 1.141 196 L CA 0.265 55.150 54.840 0.074 0.000 0.877 196 L CB -0.128 42.003 42.059 0.120 0.000 1.009 196 L HN 0.221 nan 8.230 nan 0.000 0.447 197 G N -1.402 107.385 108.800 -0.020 0.000 2.138 197 G HA2 -0.265 3.695 3.960 0.000 0.000 0.193 197 G HA3 -0.265 3.695 3.960 0.000 0.000 0.193 197 G C -0.235 174.512 174.900 -0.255 0.000 0.998 197 G CA -0.652 44.354 45.100 -0.158 0.000 0.668 197 G HN 0.204 nan 8.290 nan 0.000 0.516 198 Y N 1.188 121.477 120.300 -0.018 0.000 2.361 198 Y HA 0.634 5.184 4.550 0.000 0.000 0.332 198 Y C 0.919 176.821 175.900 0.005 0.000 1.101 198 Y CA -0.573 57.534 58.100 0.012 0.000 1.137 198 Y CB 1.858 40.331 38.460 0.022 0.000 1.207 198 Y HN 0.080 nan 8.280 nan 0.000 0.463 199 S N 2.441 118.235 115.700 0.157 0.000 2.448 199 S HA 0.355 4.825 4.470 0.000 0.000 0.279 199 S C -0.479 174.197 174.600 0.128 0.000 1.195 199 S CA -0.704 57.556 58.200 0.100 0.000 1.051 199 S CB 0.151 63.386 63.200 0.059 0.000 0.948 199 S HN 0.368 nan 8.310 nan 0.000 0.493 200 V N 4.037 123.996 119.914 0.075 0.000 2.350 200 V HA 0.275 4.395 4.120 0.000 0.000 0.276 200 V C 0.114 176.220 176.094 0.020 0.000 1.028 200 V CA -0.830 61.495 62.300 0.042 0.000 0.860 200 V CB 1.391 33.212 31.823 -0.003 0.000 0.990 200 V HN 0.692 nan 8.190 nan 0.000 0.453 201 D N 3.672 124.082 120.400 0.017 0.000 2.249 201 D HA 0.401 5.041 4.640 0.000 0.000 0.246 201 D C -0.711 175.545 176.300 -0.075 0.000 1.114 201 D CA 0.014 54.009 54.000 -0.008 0.000 0.854 201 D CB 1.954 42.775 40.800 0.036 0.000 1.132 201 D HN 0.294 nan 8.370 nan 0.000 0.461 202 V N 5.385 125.261 119.914 -0.064 0.000 2.357 202 V HA 0.328 4.448 4.120 0.000 0.000 0.284 202 V C 0.184 176.231 176.094 -0.078 0.000 1.018 202 V CA -0.730 61.519 62.300 -0.085 0.000 0.841 202 V CB 1.485 33.267 31.823 -0.068 0.000 0.991 202 V HN 0.321 nan 8.190 nan 0.000 0.437 203 K N 4.463 124.803 120.400 -0.101 0.000 2.270 203 K HA 0.673 4.993 4.320 0.000 0.000 0.255 203 K C -0.901 175.647 176.600 -0.086 0.000 0.936 203 K CA -0.741 55.496 56.287 -0.082 0.000 0.809 203 K CB 2.979 35.431 32.500 -0.080 0.000 1.131 203 K HN 0.534 nan 8.250 nan 0.000 0.427 204 K N 1.617 121.972 120.400 -0.074 0.000 2.375 204 K HA 0.312 4.632 4.320 0.000 0.000 0.249 204 K C -0.646 175.896 176.600 -0.096 0.000 0.942 204 K CA -0.894 55.341 56.287 -0.086 0.000 0.806 204 K CB 1.417 33.869 32.500 -0.079 0.000 1.227 204 K HN 0.549 nan 8.250 nan 0.000 0.430 205 N N 1.758 120.373 118.700 -0.141 0.000 2.641 205 N HA -0.199 4.541 4.740 0.000 0.000 0.267 205 N C -1.203 174.235 175.510 -0.120 0.000 1.087 205 N CA 0.841 53.778 53.050 -0.190 0.000 0.731 205 N CB -1.099 37.277 38.487 -0.185 0.000 0.886 205 N HN 0.462 nan 8.380 nan 0.000 0.547 206 L N 0.043 121.215 121.223 -0.085 0.000 2.334 206 L HA 0.490 4.830 4.340 0.000 0.000 0.273 206 L C 1.396 178.269 176.870 0.005 0.000 1.013 206 L CA -0.924 53.899 54.840 -0.029 0.000 0.816 206 L CB 1.765 43.820 42.059 -0.006 0.000 1.278 206 L HN 0.237 nan 8.230 nan 0.000 0.431 207 T N -1.394 113.175 114.554 0.024 0.000 2.766 207 T HA 0.275 4.625 4.350 0.000 0.000 0.295 207 T C 1.232 175.970 174.700 0.064 0.000 1.024 207 T CA -0.013 62.120 62.100 0.055 0.000 1.018 207 T CB 1.314 70.211 68.868 0.049 0.000 1.002 207 T HN 0.667 nan 8.240 nan 0.000 0.532 208 A N 0.722 123.587 122.820 0.075 0.000 1.940 208 A HA -0.043 4.277 4.320 0.000 0.000 0.219 208 A C 2.693 180.313 177.584 0.059 0.000 1.176 208 A CA 2.102 54.179 52.037 0.068 0.000 0.631 208 A CB -1.440 17.597 19.000 0.062 0.000 0.814 208 A HN 0.883 nan 8.150 nan 0.000 0.446 209 S N -0.452 115.279 115.700 0.052 0.000 2.368 209 S HA -0.173 4.297 4.470 0.000 0.000 0.225 209 S C 1.673 176.299 174.600 0.043 0.000 1.030 209 S CA 1.613 59.840 58.200 0.043 0.000 0.999 209 S CB -0.478 62.744 63.200 0.037 0.000 0.844 209 S HN 0.585 nan 8.310 nan 0.000 0.459 210 D N 0.959 121.383 120.400 0.040 0.000 2.144 210 D HA -0.050 4.590 4.640 0.000 0.000 0.200 210 D C 1.993 178.321 176.300 0.046 0.000 0.978 210 D CA 1.047 55.067 54.000 0.034 0.000 0.833 210 D CB -0.311 40.502 40.800 0.022 0.000 0.961 210 D HN 0.459 nan 8.370 nan 0.000 0.470 211 M N 0.275 119.914 119.600 0.064 0.000 2.086 211 M HA -0.135 4.345 4.480 0.000 0.000 0.261 211 M C 2.247 178.611 176.300 0.108 0.000 1.067 211 M CA 1.242 56.600 55.300 0.098 0.000 1.116 211 M CB -0.464 32.220 32.600 0.140 0.000 1.348 211 M HN -0.047 nan 8.290 nan 0.000 0.407 212 T N 0.222 114.828 114.554 0.087 0.000 2.684 212 T HA -0.144 4.207 4.350 0.000 0.000 0.267 212 T C 1.751 176.499 174.700 0.079 0.000 1.036 212 T CA 2.053 64.202 62.100 0.082 0.000 1.148 212 T CB -0.463 68.442 68.868 0.061 0.000 0.863 212 T HN 0.425 nan 8.240 nan 0.000 0.436 213 T N 1.368 115.958 114.554 0.060 0.000 2.788 213 T HA -0.086 4.264 4.350 0.000 0.000 0.268 213 T C 1.984 176.721 174.700 0.062 0.000 1.044 213 T CA 1.245 63.374 62.100 0.048 0.000 1.139 213 T CB -0.243 68.643 68.868 0.030 0.000 0.867 213 T HN 0.286 nan 8.240 nan 0.000 0.454 214 E N 0.443 120.684 120.200 0.068 0.000 2.106 214 E HA 0.002 4.352 4.350 0.000 0.000 0.192 214 E C 1.888 178.567 176.600 0.131 0.000 0.984 214 E CA 0.369 56.815 56.400 0.077 0.000 0.806 214 E CB -0.361 29.361 29.700 0.037 0.000 0.750 214 E HN 0.160 nan 8.360 nan 0.000 0.458 215 L N 0.822 122.129 121.223 0.140 0.000 2.056 215 L HA -0.077 4.263 4.340 0.000 0.000 0.207 215 L C 2.017 179.033 176.870 0.243 0.000 1.078 215 L CA 1.733 56.692 54.840 0.197 0.000 0.749 215 L CB -0.730 41.440 42.059 0.186 0.000 0.901 215 L HN 0.181 nan 8.230 nan 0.000 0.433 216 E N -1.058 119.252 120.200 0.185 0.000 2.077 216 E HA -0.206 4.144 4.350 0.000 0.000 0.193 216 E C 2.202 178.947 176.600 0.242 0.000 0.989 216 E CA 1.140 57.662 56.400 0.203 0.000 0.800 216 E CB -0.053 29.712 29.700 0.107 0.000 0.746 216 E HN 0.509 nan 8.360 nan 0.000 0.452 217 A N 0.455 123.366 122.820 0.152 0.000 1.902 217 A HA -0.205 4.115 4.320 0.000 0.000 0.217 217 A C 1.963 179.691 177.584 0.239 0.000 1.181 217 A CA 1.184 53.302 52.037 0.135 0.000 0.623 217 A CB -0.746 18.311 19.000 0.094 0.000 0.818 217 A HN 0.403 nan 8.150 nan 0.000 0.443 218 F N 0.884 120.914 119.950 0.134 0.000 2.146 218 F HA -0.028 4.499 4.527 0.000 0.000 0.298 218 F C 2.486 178.455 175.800 0.283 0.000 1.096 218 F CA 1.075 59.180 58.000 0.175 0.000 1.275 218 F CB -0.369 38.713 39.000 0.137 0.000 1.008 218 F HN 0.234 nan 8.300 nan 0.000 0.480 219 A N -1.280 121.702 122.820 0.271 0.000 2.070 219 A HA -0.204 4.116 4.320 0.000 0.000 0.220 219 A C 1.441 179.058 177.584 0.054 0.000 1.159 219 A CA 1.780 53.881 52.037 0.107 0.000 0.656 219 A CB -1.101 17.973 19.000 0.123 0.000 0.800 219 A HN 0.597 nan 8.150 nan 0.000 0.453 220 H N -0.787 118.313 119.070 0.051 0.000 2.539 220 H HA 0.185 4.741 4.556 0.000 0.000 0.269 220 H C 0.313 175.638 175.328 -0.005 0.000 0.980 220 H CA -0.132 55.933 56.048 0.028 0.000 1.152 220 H CB 0.224 30.003 29.762 0.028 0.000 1.407 220 H HN 0.166 nan 8.280 nan 0.000 0.564 221 R N 2.148 122.668 120.500 0.032 0.000 2.484 221 R HA -0.013 4.327 4.340 0.000 0.000 0.293 221 R C -1.663 174.547 176.300 -0.150 0.000 1.023 221 R CA -1.101 54.917 56.100 -0.136 0.000 1.037 221 R CB 0.142 30.193 30.300 -0.415 0.000 0.951 221 R HN 0.304 nan 8.270 nan 0.000 0.418 222 P HA -0.102 nan 4.420 nan 0.000 0.222 222 P C 0.226 177.461 177.300 -0.109 0.000 1.147 222 P CA 1.025 64.080 63.100 -0.074 0.000 0.790 222 P CB 0.397 32.069 31.700 -0.048 0.000 0.780 223 E N -1.014 119.067 120.200 -0.198 0.000 2.265 223 E HA -0.182 4.168 4.350 0.000 0.000 0.196 223 E C 2.001 178.497 176.600 -0.173 0.000 0.996 223 E CA 0.790 57.074 56.400 -0.194 0.000 0.832 223 E CB -0.710 28.852 29.700 -0.229 0.000 0.756 223 E HN 0.432 nan 8.360 nan 0.000 0.491 224 H N 0.588 119.591 119.070 -0.111 0.000 2.422 224 H HA -0.037 4.519 4.556 0.000 0.000 0.298 224 H C 1.790 177.081 175.328 -0.062 0.000 1.098 224 H CA 1.017 57.004 56.048 -0.102 0.000 1.315 224 H CB 0.074 29.744 29.762 -0.152 0.000 1.382 224 H HN 0.118 nan 8.280 nan 0.000 0.523 225 K N 0.376 120.806 120.400 0.049 0.000 2.103 225 K HA -0.082 4.238 4.320 0.000 0.000 0.207 225 K C 1.162 177.770 176.600 0.013 0.000 1.048 225 K CA 1.725 58.024 56.287 0.021 0.000 0.930 225 K CB 0.090 32.590 32.500 0.001 0.000 0.716 225 K HN 0.356 nan 8.250 nan 0.000 0.444 226 T N -1.745 112.809 114.554 -0.001 0.000 3.243 226 T HA 0.175 4.525 4.350 0.000 0.000 0.264 226 T C 0.150 174.848 174.700 -0.004 0.000 1.000 226 T CA -0.546 61.550 62.100 -0.006 0.000 0.901 226 T CB 0.532 69.388 68.868 -0.020 0.000 1.083 226 T HN -0.111 nan 8.240 nan 0.000 0.559 227 S N 1.209 116.922 115.700 0.022 0.000 2.648 227 S HA 0.495 4.965 4.470 0.000 0.000 0.305 227 S C -0.148 174.482 174.600 0.051 0.000 1.094 227 S CA -0.637 57.587 58.200 0.039 0.000 0.983 227 S CB 1.455 64.712 63.200 0.095 0.000 1.101 227 S HN 0.420 nan 8.310 nan 0.000 0.514 228 D N 0.303 120.734 120.400 0.052 0.000 2.433 228 D HA 0.248 4.888 4.640 0.000 0.000 0.211 228 D C 0.236 176.572 176.300 0.060 0.000 1.114 228 D CA 0.095 54.129 54.000 0.057 0.000 0.837 228 D CB 0.103 40.935 40.800 0.054 0.000 0.984 228 D HN 0.472 nan 8.370 nan 0.000 0.505 229 S N -2.464 113.305 115.700 0.116 0.000 2.645 229 S HA 0.593 5.063 4.470 0.000 0.000 0.268 229 S C -0.982 173.797 174.600 0.297 0.000 1.110 229 S CA -0.833 57.449 58.200 0.136 0.000 0.823 229 S CB 1.907 65.219 63.200 0.186 0.000 1.091 229 S HN 0.031 nan 8.310 nan 0.000 0.466 230 T N 0.075 114.734 114.554 0.176 0.000 2.868 230 T HA 0.725 5.075 4.350 0.000 0.000 0.306 230 T C -2.189 172.474 174.700 -0.062 0.000 1.224 230 T CA -0.460 61.786 62.100 0.243 0.000 1.012 230 T CB 0.944 69.977 68.868 0.275 0.000 1.221 230 T HN 0.498 nan 8.240 nan 0.000 0.499 231 F N 2.737 122.587 119.950 -0.166 0.000 2.520 231 F HA 0.702 5.229 4.527 0.000 0.000 0.322 231 F C -0.710 174.969 175.800 -0.203 0.000 1.103 231 F CA -0.981 56.871 58.000 -0.246 0.000 0.926 231 F CB 1.796 40.536 39.000 -0.432 0.000 1.154 231 F HN 0.204 nan 8.300 nan 0.000 0.453 232 L N 4.691 125.879 121.223 -0.059 0.000 2.349 232 L HA 0.609 4.949 4.340 0.000 0.000 0.278 232 L C -0.745 176.036 176.870 -0.149 0.000 0.996 232 L CA -0.819 53.908 54.840 -0.188 0.000 0.825 232 L CB 1.478 43.500 42.059 -0.061 0.000 1.243 232 L HN 0.250 nan 8.230 nan 0.000 0.412 233 V N 4.130 123.835 119.914 -0.349 0.000 2.444 233 V HA 0.519 4.639 4.120 0.000 0.000 0.294 233 V C -0.628 175.206 176.094 -0.433 0.000 1.022 233 V CA -0.544 61.624 62.300 -0.219 0.000 0.850 233 V CB 1.686 33.427 31.823 -0.137 0.000 0.992 233 V HN 0.398 nan 8.190 nan 0.000 0.426 234 F N 4.694 124.613 119.950 -0.053 0.000 2.467 234 F HA 0.748 5.275 4.527 0.000 0.000 0.336 234 F C 0.133 175.918 175.800 -0.024 0.000 1.123 234 F CA -0.651 57.324 58.000 -0.041 0.000 0.964 234 F CB 1.905 40.885 39.000 -0.034 0.000 1.136 234 F HN 0.249 nan 8.300 nan 0.000 0.447 235 M N 3.589 123.260 119.600 0.117 0.000 2.165 235 M HA 0.545 5.025 4.480 0.000 0.000 0.283 235 M C -0.581 175.770 176.300 0.084 0.000 0.978 235 M CA -0.258 55.084 55.300 0.070 0.000 0.948 235 M CB 2.187 34.797 32.600 0.016 0.000 1.599 235 M HN 0.628 nan 8.290 nan 0.000 0.450 236 S N 0.063 115.813 115.700 0.085 0.000 2.683 236 S HA 0.456 4.926 4.470 0.000 0.000 0.269 236 S C -1.448 173.154 174.600 0.003 0.000 1.165 236 S CA -0.794 57.488 58.200 0.138 0.000 0.840 236 S CB 1.259 64.605 63.200 0.242 0.000 1.169 236 S HN 0.751 nan 8.310 nan 0.000 0.490 237 H N 0.263 119.355 119.070 0.036 0.000 2.771 237 H HA 0.505 5.062 4.556 0.000 0.000 0.364 237 H C 0.606 175.880 175.328 -0.091 0.000 1.133 237 H CA 0.985 56.952 56.048 -0.135 0.000 1.423 237 H CB 0.711 30.236 29.762 -0.396 0.000 1.425 237 H HN 0.797 nan 8.280 nan 0.000 0.606 238 G N 0.772 109.597 108.800 0.043 0.000 2.690 238 G HA2 0.541 4.501 3.960 0.000 0.000 0.293 238 G HA3 0.541 4.501 3.960 0.000 0.000 0.293 238 G C -0.743 174.125 174.900 -0.054 0.000 1.399 238 G CA -0.698 44.385 45.100 -0.028 0.000 0.890 238 G HN 0.634 nan 8.290 nan 0.000 0.485 239 I N -1.958 118.563 120.570 -0.082 0.000 3.264 239 I HA 0.739 4.909 4.170 0.000 0.000 0.309 239 I C 1.545 177.637 176.117 -0.041 0.000 1.099 239 I CA -1.365 59.901 61.300 -0.058 0.000 0.989 239 I CB 1.832 39.794 38.000 -0.064 0.000 1.250 239 I HN 0.487 nan 8.210 nan 0.000 0.478 240 R N 1.026 121.510 120.500 -0.027 0.000 2.117 240 R HA -0.160 4.181 4.340 0.000 0.000 0.243 240 R C 1.582 177.866 176.300 -0.027 0.000 1.143 240 R CA 2.151 58.238 56.100 -0.023 0.000 0.968 240 R CB -0.492 29.798 30.300 -0.015 0.000 0.863 240 R HN 0.784 nan 8.270 nan 0.000 0.444 241 E N -1.174 119.009 120.200 -0.029 0.000 2.208 241 E HA 0.195 4.545 4.350 0.000 0.000 0.193 241 E C 0.639 177.215 176.600 -0.041 0.000 0.988 241 E CA 1.078 57.460 56.400 -0.029 0.000 0.828 241 E CB 0.389 30.078 29.700 -0.018 0.000 0.763 241 E HN 0.534 nan 8.360 nan 0.000 0.478 242 G N -1.022 107.745 108.800 -0.055 0.000 2.404 242 G HA2 0.155 4.115 3.960 0.000 0.000 0.253 242 G HA3 0.155 4.115 3.960 0.000 0.000 0.253 242 G C -1.413 173.440 174.900 -0.078 0.000 1.253 242 G CA -0.885 44.176 45.100 -0.065 0.000 0.917 242 G HN -0.015 nan 8.290 nan 0.000 0.480 243 I N 0.856 121.381 120.570 -0.075 0.000 2.396 243 I HA 0.389 4.559 4.170 0.000 0.000 0.292 243 I C 0.317 176.412 176.117 -0.037 0.000 0.999 243 I CA -0.523 60.751 61.300 -0.043 0.000 1.310 243 I CB 1.474 39.454 38.000 -0.033 0.000 1.404 243 I HN 0.481 nan 8.210 nan 0.000 0.496 244 C N 5.373 124.661 119.300 -0.019 0.000 2.514 244 C HA 0.515 4.975 4.460 0.000 0.000 0.392 244 C C 1.185 176.305 174.990 0.217 0.000 1.294 244 C CA -0.652 58.361 59.018 -0.008 0.000 1.957 244 C CB -0.484 27.215 27.740 -0.067 0.000 2.541 244 C HN 0.942 nan 8.230 nan 0.000 0.569 245 G N 2.159 111.081 108.800 0.204 0.000 2.616 245 G HA2 0.310 4.270 3.960 0.000 0.000 0.268 245 G HA3 0.310 4.270 3.960 0.000 0.000 0.268 245 G C 0.863 175.959 174.900 0.327 0.000 1.213 245 G CA -0.453 44.777 45.100 0.217 0.000 0.926 245 G HN 0.925 nan 8.290 nan 0.000 0.523 246 K N -0.734 119.752 120.400 0.143 0.000 2.209 246 K HA -0.028 4.292 4.320 0.000 0.000 0.204 246 K C 1.529 178.265 176.600 0.226 0.000 1.048 246 K CA 1.320 57.642 56.287 0.059 0.000 0.940 246 K CB 0.020 32.445 32.500 -0.125 0.000 0.729 246 K HN 0.350 nan 8.250 nan 0.000 0.451 247 K N 0.561 121.077 120.400 0.192 0.000 2.387 247 K HA 0.017 4.337 4.320 0.000 0.000 0.198 247 K C -0.309 176.391 176.600 0.167 0.000 1.022 247 K CA -0.249 56.129 56.287 0.151 0.000 1.128 247 K CB 0.038 32.593 32.500 0.092 0.000 0.853 247 K HN 0.267 nan 8.250 nan 0.000 0.523 248 H N 1.290 120.452 119.070 0.154 0.000 2.928 248 H HA 0.061 4.617 4.556 0.000 0.000 0.338 248 H C -0.218 175.140 175.328 0.050 0.000 1.047 248 H CA 0.205 56.310 56.048 0.095 0.000 1.435 248 H CB 0.533 30.353 29.762 0.097 0.000 1.428 248 H HN 0.080 nan 8.280 nan 0.000 0.590 249 S N 1.981 117.239 115.700 -0.736 0.000 2.625 249 S HA 0.209 4.679 4.470 0.000 0.000 0.271 249 S C 0.545 174.772 174.600 -0.622 0.000 1.161 249 S CA -0.786 57.056 58.200 -0.596 0.000 0.820 249 S CB 1.515 64.577 63.200 -0.230 0.000 1.137 249 S HN 0.773 nan 8.310 nan 0.000 0.470 250 E N 0.434 120.438 120.200 -0.327 0.000 2.110 250 E HA -0.185 4.166 4.350 0.000 0.000 0.193 250 E C 1.763 178.299 176.600 -0.107 0.000 0.988 250 E CA 1.705 58.008 56.400 -0.161 0.000 0.804 250 E CB -0.205 29.445 29.700 -0.084 0.000 0.745 250 E HN 0.654 nan 8.360 nan 0.000 0.458 251 Q N -0.235 119.503 119.800 -0.103 0.000 2.020 251 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 251 Q C 0.331 176.299 176.000 -0.053 0.000 0.982 251 Q CA 0.866 56.632 55.803 -0.062 0.000 0.838 251 Q CB 0.292 28.999 28.738 -0.052 0.000 0.899 251 Q HN 0.038 nan 8.270 nan 0.000 0.423 252 V N 2.172 122.042 119.914 -0.074 0.000 2.289 252 V HA 0.310 4.430 4.120 0.000 0.000 0.272 252 V C -2.504 173.564 176.094 -0.043 0.000 1.026 252 V CA -1.967 60.310 62.300 -0.039 0.000 0.807 252 V CB 0.997 32.809 31.823 -0.018 0.000 1.044 252 V HN 0.027 nan 8.190 nan 0.000 0.443 253 P HA 0.220 nan 4.420 nan 0.000 0.268 253 P C -0.628 176.804 177.300 0.219 0.000 1.204 253 P CA 0.119 63.319 63.100 0.168 0.000 0.768 253 P CB 0.605 32.405 31.700 0.167 0.000 0.842 254 D N 3.772 124.411 120.400 0.399 0.000 2.412 254 D HA 0.287 4.927 4.640 0.000 0.000 0.276 254 D C -1.101 175.286 176.300 0.144 0.000 1.196 254 D CA -0.156 53.977 54.000 0.222 0.000 0.905 254 D CB -0.150 40.778 40.800 0.213 0.000 1.081 254 D HN 0.002 nan 8.370 nan 0.000 0.502 255 I N 2.856 123.472 120.570 0.077 0.000 2.465 255 I HA 0.377 4.547 4.170 0.000 0.000 0.291 255 I C -0.534 175.587 176.117 0.007 0.000 1.014 255 I CA -1.072 60.228 61.300 0.001 0.000 1.093 255 I CB 1.589 39.575 38.000 -0.024 0.000 1.267 255 I HN 0.285 nan 8.210 nan 0.000 0.431 256 L N 6.439 127.654 121.223 -0.012 0.000 2.287 256 L HA 0.427 4.767 4.340 0.000 0.000 0.287 256 L C -0.013 176.817 176.870 -0.066 0.000 1.022 256 L CA -0.023 54.801 54.840 -0.028 0.000 0.814 256 L CB 1.072 43.116 42.059 -0.025 0.000 1.217 256 L HN 0.562 nan 8.230 nan 0.000 0.420 257 Q N 2.504 122.274 119.800 -0.050 0.000 2.340 257 Q HA 0.117 4.458 4.340 0.000 0.000 0.249 257 Q C 0.770 176.729 176.000 -0.069 0.000 0.957 257 Q CA -0.409 55.363 55.803 -0.052 0.000 0.882 257 Q CB 1.609 30.331 28.738 -0.026 0.000 1.235 257 Q HN 0.750 nan 8.270 nan 0.000 0.439 258 L N 3.274 124.463 121.223 -0.057 0.000 2.083 258 L HA -0.235 4.106 4.340 0.000 0.000 0.209 258 L C 1.735 178.680 176.870 0.124 0.000 1.083 258 L CA 1.938 56.774 54.840 -0.006 0.000 0.752 258 L CB -0.800 41.278 42.059 0.031 0.000 0.899 258 L HN 0.797 nan 8.230 nan 0.000 0.433 259 N N -0.306 118.422 118.700 0.047 0.000 2.094 259 N HA -0.250 4.490 4.740 0.000 0.000 0.191 259 N C 1.716 177.283 175.510 0.095 0.000 1.023 259 N CA 1.629 54.704 53.050 0.042 0.000 0.857 259 N CB 0.064 38.538 38.487 -0.021 0.000 1.013 259 N HN 0.520 nan 8.380 nan 0.000 0.426 260 A N 1.142 123.992 122.820 0.050 0.000 1.930 260 A HA -0.042 4.278 4.320 0.000 0.000 0.217 260 A C 2.296 179.912 177.584 0.053 0.000 1.175 260 A CA 0.756 52.819 52.037 0.044 0.000 0.627 260 A CB -0.503 18.507 19.000 0.017 0.000 0.815 260 A HN 0.351 nan 8.150 nan 0.000 0.443 261 I N -1.806 118.773 120.570 0.015 0.000 2.179 261 I HA -0.263 3.907 4.170 0.000 0.000 0.242 261 I C 2.282 178.394 176.117 -0.008 0.000 1.088 261 I CA 1.435 62.713 61.300 -0.036 0.000 1.357 261 I CB -0.432 37.426 38.000 -0.237 0.000 1.051 261 I HN 0.300 nan 8.210 nan 0.000 0.409 262 F N 1.263 121.191 119.950 -0.036 0.000 2.075 262 F HA -0.225 4.302 4.527 0.000 0.000 0.297 262 F C 2.344 178.140 175.800 -0.006 0.000 1.113 262 F CA 1.992 59.980 58.000 -0.020 0.000 1.218 262 F CB -0.867 38.115 39.000 -0.031 0.000 0.984 262 F HN 0.092 nan 8.300 nan 0.000 0.472 263 N N -0.207 118.608 118.700 0.192 0.000 2.104 263 N HA -0.229 4.511 4.740 0.000 0.000 0.190 263 N C 1.796 177.354 175.510 0.079 0.000 1.024 263 N CA 1.431 54.547 53.050 0.109 0.000 0.853 263 N CB -0.273 38.262 38.487 0.080 0.000 1.008 263 N HN 0.267 nan 8.380 nan 0.000 0.424 264 M N 0.064 119.710 119.600 0.077 0.000 2.374 264 M HA -0.041 4.439 4.480 0.000 0.000 0.264 264 M C 0.925 177.262 176.300 0.061 0.000 1.067 264 M CA 0.781 56.128 55.300 0.078 0.000 1.103 264 M CB 0.307 32.965 32.600 0.097 0.000 1.402 264 M HN 0.168 nan 8.290 nan 0.000 0.444 265 L N -0.116 121.126 121.223 0.032 0.000 2.766 265 L HA 0.163 4.503 4.340 0.000 0.000 0.242 265 L C 0.803 177.658 176.870 -0.026 0.000 1.136 265 L CA 0.238 55.072 54.840 -0.011 0.000 0.933 265 L CB -1.120 40.910 42.059 -0.048 0.000 1.241 265 L HN 0.428 nan 8.230 nan 0.000 0.522 266 N N -1.534 117.175 118.700 0.015 0.000 2.285 266 N HA -0.026 4.714 4.740 0.000 0.000 0.262 266 N C 0.687 176.196 175.510 -0.002 0.000 1.299 266 N CA 0.053 53.117 53.050 0.024 0.000 0.930 266 N CB 0.601 39.125 38.487 0.062 0.000 1.157 266 N HN -0.201 nan 8.380 nan 0.000 0.532 267 T N -0.734 113.823 114.554 0.005 0.000 2.867 267 T HA -0.136 4.215 4.350 0.000 0.000 0.268 267 T C 1.701 176.394 174.700 -0.010 0.000 1.057 267 T CA 1.057 63.153 62.100 -0.007 0.000 1.136 267 T CB -0.207 68.663 68.868 0.004 0.000 0.874 267 T HN 0.539 nan 8.240 nan 0.000 0.466 268 K N 1.159 121.560 120.400 0.001 0.000 2.025 268 K HA -0.023 4.297 4.320 0.000 0.000 0.207 268 K C 1.649 178.245 176.600 -0.007 0.000 1.049 268 K CA 1.437 57.725 56.287 0.001 0.000 0.933 268 K CB -0.035 32.472 32.500 0.013 0.000 0.714 268 K HN 0.299 nan 8.250 nan 0.000 0.438 269 N N -1.432 117.266 118.700 -0.004 0.000 2.325 269 N HA 0.036 4.776 4.740 0.000 0.000 0.182 269 N C -0.580 174.896 175.510 -0.057 0.000 1.088 269 N CA 0.007 53.054 53.050 -0.006 0.000 0.879 269 N CB 0.927 39.435 38.487 0.036 0.000 0.983 269 N HN 0.045 nan 8.380 nan 0.000 0.471 270 C N 1.629 120.889 119.300 -0.067 0.000 3.498 270 C HA 0.368 4.828 4.460 0.000 0.000 0.218 270 C C -1.729 173.203 174.990 -0.097 0.000 1.284 270 C CA -1.597 57.355 59.018 -0.111 0.000 1.343 270 C CB 0.116 27.786 27.740 -0.117 0.000 1.825 270 C HN 0.222 nan 8.230 nan 0.000 0.518 271 P HA -0.067 nan 4.420 nan 0.000 0.222 271 P C 1.470 178.739 177.300 -0.051 0.000 1.147 271 P CA 1.251 64.317 63.100 -0.056 0.000 0.790 271 P CB 0.219 31.890 31.700 -0.049 0.000 0.780 272 S N -0.322 115.339 115.700 -0.064 0.000 2.447 272 S HA 0.015 4.485 4.470 0.000 0.000 0.233 272 S C 1.570 176.145 174.600 -0.040 0.000 1.006 272 S CA 0.740 58.919 58.200 -0.034 0.000 0.957 272 S CB -0.585 62.614 63.200 -0.001 0.000 0.773 272 S HN 0.197 nan 8.310 nan 0.000 0.507 273 L N 1.065 122.232 121.223 -0.094 0.000 2.741 273 L HA 0.229 4.569 4.340 0.000 0.000 0.237 273 L C 0.703 177.537 176.870 -0.059 0.000 1.178 273 L CA -0.177 54.601 54.840 -0.104 0.000 0.973 273 L CB -0.003 41.931 42.059 -0.209 0.000 1.255 273 L HN 0.096 nan 8.230 nan 0.000 0.498 274 K N 1.426 121.807 120.400 -0.033 0.000 2.484 274 K HA -0.119 4.201 4.320 0.000 0.000 0.280 274 K C -0.044 176.568 176.600 0.019 0.000 1.013 274 K CA 0.567 56.851 56.287 -0.005 0.000 1.029 274 K CB 0.408 32.909 32.500 0.001 0.000 0.902 274 K HN 0.150 nan 8.250 nan 0.000 0.481 275 D N 1.414 121.841 120.400 0.045 0.000 2.978 275 D HA -0.159 4.481 4.640 0.000 0.000 0.205 275 D C -0.928 175.440 176.300 0.114 0.000 1.093 275 D CA 1.329 55.392 54.000 0.104 0.000 1.006 275 D CB -0.591 40.270 40.800 0.102 0.000 1.116 275 D HN 0.600 nan 8.370 nan 0.000 0.419 276 K N 0.799 121.197 120.400 -0.003 0.000 2.244 276 K HA 0.416 4.736 4.320 0.000 0.000 0.260 276 K C -2.498 173.948 176.600 -0.257 0.000 0.951 276 K CA -1.667 54.556 56.287 -0.106 0.000 0.826 276 K CB 1.990 34.459 32.500 -0.051 0.000 1.108 276 K HN -0.160 nan 8.250 nan 0.000 0.433 277 P HA -0.014 nan 4.420 nan 0.000 0.263 277 P C -1.246 175.864 177.300 -0.315 0.000 1.195 277 P CA 0.048 62.837 63.100 -0.518 0.000 0.762 277 P CB 0.404 31.707 31.700 -0.661 0.000 0.799 278 K N 2.363 122.593 120.400 -0.282 0.000 2.449 278 K HA 0.412 4.732 4.320 0.000 0.000 0.257 278 K C -0.808 175.587 176.600 -0.342 0.000 0.989 278 K CA -0.816 55.307 56.287 -0.273 0.000 0.916 278 K CB 1.570 33.945 32.500 -0.209 0.000 1.136 278 K HN 0.154 nan 8.250 nan 0.000 0.439 279 V N 5.312 124.922 119.914 -0.506 0.000 2.370 279 V HA 0.377 4.498 4.120 0.000 0.000 0.279 279 V C -0.075 175.817 176.094 -0.337 0.000 1.029 279 V CA -0.694 61.283 62.300 -0.539 0.000 0.870 279 V CB 0.758 31.939 31.823 -1.070 0.000 0.984 279 V HN 0.626 nan 8.190 nan 0.000 0.451 280 I N 6.262 126.713 120.570 -0.198 0.000 2.354 280 I HA 0.503 4.673 4.170 0.000 0.000 0.292 280 I C -0.525 175.605 176.117 0.021 0.000 0.989 280 I CA -0.256 61.003 61.300 -0.068 0.000 1.188 280 I CB 1.632 39.543 38.000 -0.150 0.000 1.342 280 I HN 0.435 nan 8.210 nan 0.000 0.457 281 I N 7.417 128.046 120.570 0.099 0.000 2.406 281 I HA 0.431 4.601 4.170 0.000 0.000 0.290 281 I C -0.640 175.571 176.117 0.157 0.000 0.999 281 I CA -0.274 61.088 61.300 0.105 0.000 1.124 281 I CB 1.674 39.732 38.000 0.096 0.000 1.289 281 I HN 0.383 nan 8.210 nan 0.000 0.441 282 I N 5.709 126.348 120.570 0.115 0.000 2.410 282 I HA 0.272 4.442 4.170 0.000 0.000 0.286 282 I C -0.454 175.707 176.117 0.072 0.000 1.009 282 I CA -0.591 60.780 61.300 0.118 0.000 1.111 282 I CB 1.731 39.768 38.000 0.062 0.000 1.262 282 I HN 0.454 nan 8.210 nan 0.000 0.443 283 Q N 6.397 126.240 119.800 0.072 0.000 2.360 283 Q HA 0.833 5.173 4.340 0.000 0.000 0.254 283 Q C -1.182 174.840 176.000 0.037 0.000 0.975 283 Q CA -0.302 55.526 55.803 0.042 0.000 0.912 283 Q CB 1.347 30.102 28.738 0.028 0.000 1.212 283 Q HN 0.768 nan 8.270 nan 0.000 0.452 284 A N 2.629 125.465 122.820 0.026 0.000 2.581 284 A HA 0.472 4.792 4.320 0.000 0.000 0.294 284 A C -0.864 176.729 177.584 0.016 0.000 1.035 284 A CA -0.790 51.260 52.037 0.021 0.000 0.684 284 A CB 0.348 19.363 19.000 0.025 0.000 1.282 284 A HN 0.729 nan 8.150 nan 0.000 0.417 285 C N 0.495 119.808 119.300 0.021 0.000 2.689 285 C HA 0.416 4.876 4.460 0.000 0.000 0.409 285 C C 1.557 176.546 174.990 -0.001 0.000 1.293 285 C CA 0.044 59.069 59.018 0.013 0.000 2.136 285 C CB -0.170 27.582 27.740 0.020 0.000 2.719 285 C HN 0.806 nan 8.230 nan 0.000 0.644 286 R N 1.094 121.590 120.500 -0.006 0.000 2.629 286 R HA 0.440 4.780 4.340 0.000 0.000 0.386 286 R C 0.420 176.712 176.300 -0.014 0.000 1.071 286 R CA 0.268 56.360 56.100 -0.013 0.000 1.104 286 R CB 0.498 30.791 30.300 -0.012 0.000 1.370 286 R HN 1.010 nan 8.270 nan 0.000 0.574 287 G N -0.016 108.777 108.800 -0.012 0.000 2.356 287 G HA2 -0.096 3.864 3.960 0.000 0.000 0.288 287 G HA3 -0.096 3.864 3.960 0.000 0.000 0.288 287 G C -1.075 173.820 174.900 -0.009 0.000 1.302 287 G CA -0.670 44.424 45.100 -0.011 0.000 0.887 287 G HN 0.015 nan 8.290 nan 0.000 0.521 288 D N -0.044 120.351 120.400 -0.008 0.000 2.367 288 D HA 0.164 4.805 4.640 0.000 0.000 0.207 288 D C 1.119 177.416 176.300 -0.006 0.000 1.034 288 D CA 0.595 54.591 54.000 -0.007 0.000 0.861 288 D CB 0.492 41.288 40.800 -0.007 0.000 0.943 288 D HN 0.263 nan 8.370 nan 0.000 0.515 289 S N 1.802 117.498 115.700 -0.007 0.000 2.580 289 S HA 0.173 4.643 4.470 0.000 0.000 0.274 289 S C -1.312 173.280 174.600 -0.014 0.000 1.329 289 S CA -0.889 57.306 58.200 -0.008 0.000 1.036 289 S CB 1.457 64.652 63.200 -0.008 0.000 0.919 289 S HN 0.056 nan 8.310 nan 0.000 0.515 290 P HA 0.172 nan 4.420 nan 0.000 0.233 290 P C 0.847 178.119 177.300 -0.047 0.000 1.167 290 P CA 0.600 63.681 63.100 -0.032 0.000 0.770 290 P CB -0.164 31.513 31.700 -0.039 0.000 0.837 291 G N -0.315 108.459 108.800 -0.045 0.000 2.147 291 G HA2 -0.124 3.836 3.960 0.000 0.000 0.244 291 G HA3 -0.124 3.836 3.960 0.000 0.000 0.244 291 G C 0.090 174.946 174.900 -0.072 0.000 1.005 291 G CA 0.138 45.209 45.100 -0.048 0.000 0.713 291 G HN 0.570 nan 8.290 nan 0.000 0.515 292 V N -3.595 116.257 119.914 -0.104 0.000 3.040 292 V HA 0.949 5.069 4.120 0.000 0.000 0.312 292 V C -0.072 175.916 176.094 -0.178 0.000 1.115 292 V CA -0.950 61.249 62.300 -0.167 0.000 0.998 292 V CB 2.174 33.829 31.823 -0.280 0.000 1.042 292 V HN 0.974 nan 8.190 nan 0.000 0.433 293 V N 1.671 121.477 119.914 -0.180 0.000 3.007 293 V HA 0.682 4.802 4.120 0.000 0.000 0.311 293 V C -1.556 174.473 176.094 -0.109 0.000 1.120 293 V CA -0.688 61.550 62.300 -0.104 0.000 0.980 293 V CB 2.476 34.310 31.823 0.017 0.000 1.033 293 V HN 1.004 nan 8.190 nan 0.000 0.429 294 W N 4.868 126.228 121.300 0.100 0.000 2.381 294 W HA 0.674 5.334 4.660 0.000 0.000 0.329 294 W C -0.416 176.217 176.519 0.190 0.000 1.157 294 W CA -0.316 57.085 57.345 0.094 0.000 1.240 294 W CB 1.303 30.773 29.460 0.017 0.000 1.199 294 W HN 0.556 nan 8.180 nan 0.000 0.579 295 F N 0.440 120.552 119.950 0.271 0.000 2.613 295 F HA 0.657 5.184 4.527 0.000 0.000 0.310 295 F C -1.038 174.849 175.800 0.146 0.000 1.085 295 F CA -2.243 55.852 58.000 0.158 0.000 0.945 295 F CB 1.078 40.132 39.000 0.090 0.000 1.298 295 F HN 0.341 nan 8.300 nan 0.000 0.455 296 K N 1.816 122.264 120.400 0.079 0.000 2.183 296 K HA 0.449 4.769 4.320 0.000 0.000 0.274 296 K C -0.903 175.723 176.600 0.044 0.000 1.009 296 K CA -0.554 55.708 56.287 -0.042 0.000 0.888 296 K CB 1.565 34.069 32.500 0.007 0.000 1.078 296 K HN 0.755 nan 8.250 nan 0.000 0.459 297 D N 0.000 120.367 120.400 -0.055 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.038 54.000 0.064 0.000 0.868 297 D CB 0.000 40.817 40.800 0.028 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683