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 2qbi_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 N N 1.628 120.331 118.700 0.005 0.000 2.309 2 N HA 0.025 4.765 4.740 0.000 0.000 0.182 2 N C 1.649 177.159 175.510 -0.000 0.000 1.018 2 N CA 1.716 54.767 53.050 0.002 0.000 0.876 2 N CB -0.214 38.274 38.487 0.002 0.000 0.972 2 N HN 0.538 nan 8.380 nan 0.000 0.434 3 I N 0.169 120.739 120.570 0.001 0.000 2.400 3 I HA 0.033 4.203 4.170 0.000 0.000 0.248 3 I C 0.900 177.016 176.117 -0.002 0.000 1.109 3 I CA 0.556 61.856 61.300 -0.001 0.000 1.425 3 I CB -0.343 37.658 38.000 0.001 0.000 1.094 3 I HN 0.043 nan 8.210 nan 0.000 0.425 4 I N 0.538 121.110 120.570 0.002 0.000 3.264 4 I HA -0.037 4.133 4.170 0.000 0.000 0.227 4 I C 1.863 177.977 176.117 -0.006 0.000 1.290 4 I CA 0.016 61.318 61.300 0.003 0.000 0.734 4 I CB -0.113 37.897 38.000 0.017 0.000 1.745 4 I HN 0.175 nan 8.210 nan 0.000 0.908 5 K N 0.116 120.509 120.400 -0.011 0.000 3.564 5 K HA -0.291 4.029 4.320 0.000 0.000 0.278 5 K C 1.443 178.019 176.600 -0.040 0.000 1.048 5 K CA 2.078 58.349 56.287 -0.026 0.000 1.109 5 K CB -0.846 31.646 32.500 -0.012 0.000 1.405 5 K HN 0.805 nan 8.250 nan 0.000 0.452 6 Q N 0.735 120.517 119.800 -0.030 0.000 2.084 6 Q HA 0.007 4.347 4.340 0.000 0.000 0.194 6 Q C 2.147 178.121 176.000 -0.042 0.000 0.969 6 Q CA 1.356 57.139 55.803 -0.033 0.000 0.829 6 Q CB -0.161 28.564 28.738 -0.021 0.000 0.904 6 Q HN 0.362 nan 8.270 nan 0.000 0.464 7 L N 1.881 123.084 121.223 -0.033 0.000 2.349 7 L HA -0.157 4.183 4.340 0.000 0.000 0.220 7 L C 2.236 179.070 176.870 -0.060 0.000 1.130 7 L CA 1.386 56.205 54.840 -0.036 0.000 0.791 7 L CB -0.499 41.549 42.059 -0.019 0.000 0.918 7 L HN 0.217 nan 8.230 nan 0.000 0.444 8 E N 0.005 120.158 120.200 -0.078 0.000 2.011 8 E HA -0.207 4.143 4.350 0.000 0.000 0.191 8 E C 2.081 178.578 176.600 -0.172 0.000 0.980 8 E CA 1.113 57.431 56.400 -0.138 0.000 0.814 8 E CB -0.302 29.308 29.700 -0.150 0.000 0.775 8 E HN 0.666 nan 8.360 nan 0.000 0.454 9 Q N 1.238 120.956 119.800 -0.138 0.000 2.297 9 Q HA -0.205 4.135 4.340 0.000 0.000 0.208 9 Q C 1.822 177.756 176.000 -0.111 0.000 0.981 9 Q CA 1.468 57.191 55.803 -0.133 0.000 0.876 9 Q CB -0.315 28.372 28.738 -0.085 0.000 0.921 9 Q HN 0.302 nan 8.270 nan 0.000 0.446 10 E N 0.861 121.007 120.200 -0.090 0.000 2.268 10 E HA -0.185 4.165 4.350 0.000 0.000 0.195 10 E C 1.612 178.167 176.600 -0.075 0.000 0.995 10 E CA 1.062 57.422 56.400 -0.066 0.000 0.836 10 E CB 0.196 29.867 29.700 -0.049 0.000 0.763 10 E HN 0.597 nan 8.360 nan 0.000 0.491 11 Q N -0.623 119.111 119.800 -0.109 0.000 2.353 11 Q HA 0.187 4.527 4.340 0.000 0.000 0.240 11 Q C 0.283 176.186 176.000 -0.162 0.000 0.868 11 Q CA -0.287 55.450 55.803 -0.110 0.000 0.944 11 Q CB 0.490 29.169 28.738 -0.099 0.000 1.104 11 Q HN 0.252 nan 8.270 nan 0.000 0.531 12 M N 3.270 122.701 119.600 -0.282 0.000 2.290 12 M HA -0.049 4.431 4.480 0.000 0.000 0.356 12 M C 0.352 176.584 176.300 -0.114 0.000 1.448 12 M CA 0.769 55.786 55.300 -0.471 0.000 0.993 12 M CB 0.205 32.523 32.600 -0.469 0.000 1.934 12 M HN 0.008 nan 8.290 nan 0.000 0.461 13 K N 3.704 124.191 120.400 0.144 0.000 2.098 13 K HA 0.293 4.613 4.320 0.000 0.000 0.244 13 K C -0.454 176.214 176.600 0.114 0.000 1.014 13 K CA -0.692 55.669 56.287 0.123 0.000 0.917 13 K CB 0.905 33.472 32.500 0.113 0.000 1.072 13 K HN 0.697 nan 8.250 nan 0.000 0.477 14 Q N 0.013 119.833 119.800 0.034 0.000 2.089 14 Q HA 0.055 4.395 4.340 0.000 0.000 0.248 14 Q C -0.845 175.141 176.000 -0.024 0.000 0.828 14 Q CA -0.046 55.763 55.803 0.010 0.000 1.102 14 Q CB 0.688 29.427 28.738 0.002 0.000 1.221 14 Q HN 0.721 nan 8.270 nan 0.000 0.455 15 D N 0.535 120.912 120.400 -0.039 0.000 2.340 15 D HA 0.007 4.647 4.640 0.000 0.000 0.217 15 D C -0.128 176.114 176.300 -0.096 0.000 1.081 15 D CA -0.022 53.941 54.000 -0.060 0.000 0.842 15 D CB 0.768 41.532 40.800 -0.060 0.000 0.934 15 D HN 0.123 nan 8.370 nan 0.000 0.511 16 V N 0.011 119.853 119.914 -0.120 0.000 2.383 16 V HA 0.590 4.710 4.120 0.000 0.000 0.275 16 V C -1.595 174.382 176.094 -0.195 0.000 1.036 16 V CA -1.325 60.855 62.300 -0.199 0.000 0.889 16 V CB 0.661 32.333 31.823 -0.252 0.000 0.985 16 V HN -0.027 nan 8.190 nan 0.000 0.459 17 P HA 0.276 nan 4.420 nan 0.000 0.323 17 P C 0.152 177.354 177.300 -0.164 0.000 1.309 17 P CA -0.400 62.611 63.100 -0.149 0.000 0.739 17 P CB 0.752 32.388 31.700 -0.106 0.000 1.454 18 S N -1.170 114.490 115.700 -0.066 0.000 2.549 18 S HA 0.274 4.744 4.470 0.000 0.000 0.283 18 S C -0.428 174.242 174.600 0.118 0.000 1.320 18 S CA -0.410 57.792 58.200 0.003 0.000 1.058 18 S CB -0.982 62.232 63.200 0.022 0.000 0.882 18 S HN 0.310 nan 8.310 nan 0.000 0.498 19 F N 2.628 122.521 119.950 -0.096 0.000 2.712 19 F HA 0.763 5.290 4.527 0.000 0.000 0.367 19 F C 0.352 176.096 175.800 -0.093 0.000 1.132 19 F CA -1.528 56.392 58.000 -0.133 0.000 1.066 19 F CB 1.933 40.812 39.000 -0.201 0.000 1.416 19 F HN 0.539 nan 8.300 nan 0.000 0.515 20 R N 0.719 121.148 120.500 -0.118 0.000 3.197 20 R HA 0.132 4.472 4.340 0.000 0.000 0.261 20 R C -2.632 173.519 176.300 -0.249 0.000 1.015 20 R CA -0.802 55.220 56.100 -0.130 0.000 0.949 20 R CB 1.584 31.844 30.300 -0.065 0.000 1.256 20 R HN 0.128 nan 8.270 nan 0.000 0.514 21 P HA 0.088 nan 4.420 nan 0.000 0.258 21 P C 0.121 177.346 177.300 -0.125 0.000 1.319 21 P CA 0.911 63.916 63.100 -0.158 0.000 0.785 21 P CB 0.447 32.088 31.700 -0.098 0.000 1.252 22 G N -0.917 107.808 108.800 -0.125 0.000 2.659 22 G HA2 0.033 3.993 3.960 0.000 0.000 0.197 22 G HA3 0.033 3.993 3.960 0.000 0.000 0.197 22 G C 0.059 174.905 174.900 -0.090 0.000 1.099 22 G CA -0.104 44.947 45.100 -0.082 0.000 0.759 22 G HN 0.144 nan 8.290 nan 0.000 0.715 23 D N 1.166 121.495 120.400 -0.118 0.000 2.406 23 D HA 0.175 4.815 4.640 0.000 0.000 0.234 23 D C 1.447 177.692 176.300 -0.092 0.000 1.196 23 D CA 0.631 54.575 54.000 -0.093 0.000 0.881 23 D CB 1.094 41.836 40.800 -0.097 0.000 1.205 23 D HN 0.110 nan 8.370 nan 0.000 0.453 24 T N -0.760 113.774 114.554 -0.032 0.000 2.866 24 T HA 0.145 4.495 4.350 0.000 0.000 0.250 24 T C 0.947 175.671 174.700 0.039 0.000 1.033 24 T CA 0.644 62.745 62.100 0.001 0.000 1.145 24 T CB -0.354 68.525 68.868 0.018 0.000 0.866 24 T HN 0.666 nan 8.240 nan 0.000 0.434 25 V N 0.052 120.002 119.914 0.061 0.000 3.780 25 V HA -0.206 3.914 4.120 0.000 0.000 0.538 25 V C -0.774 175.408 176.094 0.146 0.000 0.682 25 V CA 0.016 62.391 62.300 0.125 0.000 2.101 25 V CB -0.314 31.637 31.823 0.212 0.000 2.498 25 V HN 0.731 nan 8.190 nan 0.000 0.519 26 E N 1.119 121.412 120.200 0.154 0.000 2.361 26 E HA 0.632 4.982 4.350 0.000 0.000 0.270 26 E C -1.082 175.604 176.600 0.144 0.000 0.911 26 E CA -0.636 55.859 56.400 0.158 0.000 0.818 26 E CB 1.957 31.719 29.700 0.104 0.000 1.332 26 E HN 1.029 nan 8.360 nan 0.000 0.402 27 V N 4.349 124.373 119.914 0.184 0.000 2.509 27 V HA 0.331 4.451 4.120 0.000 0.000 0.284 27 V C -0.258 175.867 176.094 0.052 0.000 1.047 27 V CA -0.418 61.893 62.300 0.018 0.000 0.952 27 V CB 1.278 32.921 31.823 -0.300 0.000 0.988 27 V HN 0.538 nan 8.190 nan 0.000 0.469 28 K N 4.523 124.909 120.400 -0.023 0.000 2.521 28 K HA 0.617 4.937 4.320 0.000 0.000 0.248 28 K C -0.625 175.963 176.600 -0.020 0.000 0.978 28 K CA -0.513 55.792 56.287 0.029 0.000 0.947 28 K CB 1.804 34.326 32.500 0.037 0.000 1.165 28 K HN 0.562 nan 8.250 nan 0.000 0.445 29 V N -1.476 118.450 119.914 0.021 0.000 3.193 29 V HA 0.542 4.662 4.120 0.000 0.000 0.320 29 V C 0.294 176.492 176.094 0.174 0.000 1.112 29 V CA -0.985 61.315 62.300 -0.000 0.000 1.026 29 V CB 0.737 32.562 31.823 0.003 0.000 1.128 29 V HN 0.585 nan 8.190 nan 0.000 0.452 30 W N -0.422 120.887 121.300 0.015 0.000 1.595 30 W HA 0.520 5.180 4.660 -0.000 0.000 0.396 30 W C 1.421 177.961 176.519 0.036 0.000 1.873 30 W CA 0.821 58.178 57.345 0.020 0.000 2.073 30 W CB 0.172 29.640 29.460 0.012 0.000 1.513 30 W HN 0.560 nan 8.180 nan 0.000 0.809 31 V N -2.069 118.005 119.914 0.267 0.000 3.218 31 V HA -0.013 4.107 4.120 0.000 0.000 0.212 31 V C 1.007 177.148 176.094 0.077 0.000 1.596 31 V CA 1.145 63.533 62.300 0.147 0.000 1.113 31 V CB -0.337 31.552 31.823 0.110 0.000 1.081 31 V HN 0.464 nan 8.190 nan 0.000 0.483 32 V N -0.655 119.262 119.914 0.006 0.000 0.508 32 V HA -0.412 3.708 4.120 0.000 0.000 0.092 32 V C 1.281 177.359 176.094 -0.026 0.000 2.282 32 V CA 3.144 65.419 62.300 -0.042 0.000 3.591 32 V CB -1.758 30.061 31.823 -0.007 0.000 0.878 32 V HN 0.999 nan 8.190 nan 0.000 0.919 33 E N -0.965 119.237 120.200 0.005 0.000 3.289 33 E HA -0.271 4.079 4.350 0.000 0.000 0.386 33 E C 0.876 177.473 176.600 -0.005 0.000 1.526 33 E CA 2.833 59.236 56.400 0.005 0.000 1.519 33 E CB -1.772 27.930 29.700 0.002 0.000 1.657 33 E HN 1.136 nan 8.360 nan 0.000 0.479 34 G N -2.016 106.778 108.800 -0.011 0.000 2.992 34 G HA2 0.247 4.207 3.960 0.000 0.000 0.195 34 G HA3 0.247 4.207 3.960 0.000 0.000 0.195 34 G C 0.665 175.550 174.900 -0.025 0.000 2.032 34 G CA 0.474 45.566 45.100 -0.013 0.000 0.831 34 G HN 0.378 nan 8.290 nan 0.000 0.647 35 S N 1.083 116.768 115.700 -0.025 0.000 2.671 35 S HA 0.261 4.731 4.470 0.000 0.000 0.220 35 S C 0.678 175.252 174.600 -0.045 0.000 0.951 35 S CA 0.122 58.302 58.200 -0.033 0.000 0.932 35 S CB 0.030 63.215 63.200 -0.026 0.000 0.777 35 S HN 0.173 nan 8.310 nan 0.000 0.508 36 K N 1.972 122.344 120.400 -0.046 0.000 2.583 36 K HA 0.450 4.770 4.320 0.000 0.000 0.263 36 K C 0.495 177.038 176.600 -0.094 0.000 1.038 36 K CA -0.555 55.697 56.287 -0.059 0.000 1.031 36 K CB 0.326 32.804 32.500 -0.037 0.000 1.399 36 K HN 0.052 nan 8.250 nan 0.000 0.531 37 K N 0.031 120.364 120.400 -0.112 0.000 3.361 37 K HA 0.139 4.459 4.320 0.000 0.000 0.150 37 K C -0.256 176.251 176.600 -0.155 0.000 0.968 37 K CA -0.249 55.922 56.287 -0.194 0.000 0.987 37 K CB -0.112 32.188 32.500 -0.334 0.000 0.646 37 K HN 0.453 nan 8.250 nan 0.000 0.392 38 R N 0.307 120.776 120.500 -0.051 0.000 3.127 38 R HA 0.185 4.525 4.340 0.000 0.000 0.290 38 R C -0.176 176.173 176.300 0.082 0.000 1.089 38 R CA -0.311 55.796 56.100 0.011 0.000 1.188 38 R CB 0.110 30.427 30.300 0.029 0.000 1.175 38 R HN 0.010 nan 8.270 nan 0.000 0.550 39 L N 1.086 122.379 121.223 0.117 0.000 2.366 39 L HA 0.187 4.527 4.340 0.000 0.000 0.266 39 L C -0.235 176.718 176.870 0.138 0.000 1.010 39 L CA 0.177 55.123 54.840 0.178 0.000 0.879 39 L CB 1.258 43.418 42.059 0.169 0.000 1.228 39 L HN 0.470 nan 8.230 nan 0.000 0.439 40 Q N 2.273 122.166 119.800 0.155 0.000 2.304 40 Q HA 0.620 4.960 4.340 0.000 0.000 0.260 40 Q C -0.201 175.900 176.000 0.168 0.000 0.965 40 Q CA -0.265 55.628 55.803 0.150 0.000 0.898 40 Q CB 1.172 30.012 28.738 0.170 0.000 1.196 40 Q HN 0.727 nan 8.270 nan 0.000 0.402 41 A N 3.746 126.656 122.820 0.150 0.000 2.271 41 A HA 0.637 4.957 4.320 0.000 0.000 0.288 41 A C -1.204 176.537 177.584 0.261 0.000 1.094 41 A CA -0.366 51.769 52.037 0.163 0.000 0.828 41 A CB 0.596 19.656 19.000 0.100 0.000 1.091 41 A HN 0.760 nan 8.150 nan 0.000 0.493 42 F N 0.101 120.115 119.950 0.107 0.000 3.287 42 F HA 0.252 4.779 4.527 0.000 0.000 0.379 42 F C -0.349 175.538 175.800 0.146 0.000 1.268 42 F CA -0.230 57.861 58.000 0.152 0.000 1.220 42 F CB 1.405 40.568 39.000 0.271 0.000 1.687 42 F HN 0.585 nan 8.300 nan 0.000 0.648 43 E N 3.998 124.222 120.200 0.039 0.000 1.893 43 E HA 0.333 4.683 4.350 0.000 0.000 0.269 43 E C 0.317 176.979 176.600 0.103 0.000 1.129 43 E CA -0.022 56.429 56.400 0.085 0.000 0.904 43 E CB 0.963 30.664 29.700 0.001 0.000 1.077 43 E HN 0.814 nan 8.360 nan 0.000 0.407 44 G N 0.881 109.875 108.800 0.323 0.000 2.857 44 G HA2 0.492 4.452 3.960 0.000 0.000 0.217 44 G HA3 0.492 4.452 3.960 0.000 0.000 0.217 44 G C -0.648 174.354 174.900 0.170 0.000 1.357 44 G CA -0.343 44.953 45.100 0.326 0.000 1.033 44 G HN 0.236 nan 8.290 nan 0.000 0.571 45 V N 0.705 120.699 119.914 0.133 0.000 2.568 45 V HA 0.173 4.293 4.120 0.000 0.000 0.276 45 V C -0.093 175.998 176.094 -0.005 0.000 1.002 45 V CA -0.609 61.712 62.300 0.035 0.000 0.879 45 V CB 1.320 33.148 31.823 0.009 0.000 1.040 45 V HN 0.572 nan 8.190 nan 0.000 0.457 46 V N 6.291 126.156 119.914 -0.083 0.000 2.539 46 V HA -0.080 4.040 4.120 0.000 0.000 0.294 46 V C 1.523 177.547 176.094 -0.116 0.000 0.994 46 V CA 1.363 63.565 62.300 -0.164 0.000 1.169 46 V CB -0.563 30.979 31.823 -0.468 0.000 0.898 46 V HN 0.873 nan 8.190 nan 0.000 0.471 47 I N 2.132 122.677 120.570 -0.042 0.000 3.339 47 I HA 0.577 4.747 4.170 0.000 0.000 0.285 47 I C 1.025 177.132 176.117 -0.017 0.000 1.201 47 I CA 0.637 61.923 61.300 -0.023 0.000 1.434 47 I CB 0.245 38.273 38.000 0.047 0.000 1.152 47 I HN 0.544 nan 8.210 nan 0.000 0.443 48 A N 1.122 123.966 122.820 0.041 0.000 2.443 48 A HA 0.880 5.200 4.320 0.000 0.000 0.278 48 A C -0.905 176.695 177.584 0.027 0.000 1.252 48 A CA -0.647 51.420 52.037 0.050 0.000 0.816 48 A CB 2.050 21.191 19.000 0.236 0.000 1.369 48 A HN 0.276 nan 8.150 nan 0.000 0.446 49 I N -1.318 119.286 120.570 0.056 0.000 2.984 49 I HA 0.339 4.509 4.170 0.000 0.000 0.303 49 I C 0.844 177.043 176.117 0.137 0.000 1.381 49 I CA -0.963 60.386 61.300 0.081 0.000 0.988 49 I CB 2.037 40.045 38.000 0.013 0.000 1.307 49 I HN 1.032 nan 8.210 nan 0.000 0.460 50 R N 2.959 123.581 120.500 0.203 0.000 1.369 50 R HA 0.180 4.520 4.340 0.000 0.000 0.097 50 R C -0.285 176.104 176.300 0.147 0.000 0.565 50 R CA 0.530 56.752 56.100 0.204 0.000 1.907 50 R CB -0.504 29.959 30.300 0.273 0.000 0.513 50 R HN 0.660 nan 8.270 nan 0.000 0.743 51 N N 0.915 119.701 118.700 0.143 0.000 2.643 51 N HA -0.108 4.632 4.740 0.000 0.000 0.267 51 N C -0.950 174.625 175.510 0.108 0.000 1.158 51 N CA 0.655 53.771 53.050 0.110 0.000 0.684 51 N CB -0.299 38.239 38.487 0.085 0.000 0.879 51 N HN 0.518 nan 8.380 nan 0.000 0.553 52 R N -0.393 120.180 120.500 0.122 0.000 2.478 52 R HA 0.297 4.637 4.340 0.000 0.000 0.357 52 R C 1.183 177.543 176.300 0.100 0.000 0.771 52 R CA 0.420 56.598 56.100 0.129 0.000 1.002 52 R CB -0.136 30.268 30.300 0.174 0.000 1.595 52 R HN 0.661 nan 8.270 nan 0.000 0.562 53 G N 1.303 110.148 108.800 0.075 0.000 2.527 53 G HA2 -0.408 3.552 3.960 0.000 0.000 0.268 53 G HA3 -0.408 3.552 3.960 0.000 0.000 0.268 53 G C 0.846 175.742 174.900 -0.008 0.000 1.175 53 G CA 0.182 45.286 45.100 0.006 0.000 0.962 53 G HN 0.218 nan 8.290 nan 0.000 0.560 54 L N 1.885 122.934 121.223 -0.290 0.000 2.021 54 L HA -0.007 4.333 4.340 0.000 0.000 0.215 54 L C 1.683 178.511 176.870 -0.069 0.000 1.074 54 L CA 2.645 57.270 54.840 -0.357 0.000 0.760 54 L CB -0.959 40.774 42.059 -0.544 0.000 0.889 54 L HN 0.649 nan 8.230 nan 0.000 0.433 55 H N 0.476 119.614 119.070 0.113 0.000 2.944 55 H HA 0.508 5.064 4.556 0.000 0.000 0.278 55 H C -0.294 175.111 175.328 0.130 0.000 1.083 55 H CA 0.013 56.122 56.048 0.102 0.000 1.479 55 H CB 0.148 29.947 29.762 0.061 0.000 1.486 55 H HN 0.170 nan 8.280 nan 0.000 0.493 56 S N 1.383 117.211 115.700 0.214 0.000 2.563 56 S HA 0.581 5.051 4.470 0.000 0.000 0.279 56 S C -0.476 174.226 174.600 0.170 0.000 1.155 56 S CA -0.660 57.654 58.200 0.191 0.000 0.928 56 S CB 2.041 65.351 63.200 0.184 0.000 1.107 56 S HN 0.884 nan 8.310 nan 0.000 0.462 57 A N 1.790 124.746 122.820 0.226 0.000 2.347 57 A HA 0.984 5.304 4.320 0.000 0.000 0.301 57 A C -0.361 177.584 177.584 0.601 0.000 1.163 57 A CA -0.700 51.480 52.037 0.239 0.000 0.860 57 A CB 0.703 19.783 19.000 0.133 0.000 1.367 57 A HN 0.743 nan 8.150 nan 0.000 0.461 58 F N -0.724 119.351 119.950 0.208 0.000 2.539 58 F HA 0.171 4.698 4.527 0.000 0.000 0.277 58 F C 0.340 176.197 175.800 0.094 0.000 0.925 58 F CA 0.602 58.746 58.000 0.240 0.000 1.193 58 F CB 0.258 39.543 39.000 0.474 0.000 1.128 58 F HN 0.493 nan 8.300 nan 0.000 0.740 59 T N 1.829 116.522 114.554 0.232 0.000 2.422 59 T HA -0.033 4.317 4.350 0.000 0.000 0.524 59 T C -0.799 173.952 174.700 0.086 0.000 0.835 59 T CA 0.001 62.142 62.100 0.069 0.000 2.787 59 T CB -1.859 67.068 68.868 0.099 0.000 1.749 59 T HN 0.321 nan 8.240 nan 0.000 0.524 60 V N 0.606 120.553 119.914 0.055 0.000 2.588 60 V HA 0.869 4.989 4.120 0.000 0.000 0.304 60 V C 0.169 176.354 176.094 0.152 0.000 1.042 60 V CA -1.313 61.065 62.300 0.130 0.000 0.877 60 V CB 2.218 34.203 31.823 0.270 0.000 0.996 60 V HN 0.579 nan 8.190 nan 0.000 0.425 61 R N 2.911 123.481 120.500 0.117 0.000 2.531 61 R HA 0.508 4.848 4.340 0.000 0.000 0.273 61 R C 0.253 176.633 176.300 0.134 0.000 1.070 61 R CA -0.159 56.003 56.100 0.103 0.000 1.112 61 R CB 1.707 32.029 30.300 0.036 0.000 1.049 61 R HN 1.022 nan 8.270 nan 0.000 0.508 62 K N 0.900 121.359 120.400 0.098 0.000 2.606 62 K HA 0.213 4.533 4.320 0.000 0.000 0.199 62 K C -0.232 176.352 176.600 -0.028 0.000 1.403 62 K CA 0.019 56.314 56.287 0.013 0.000 1.011 62 K CB 0.590 33.023 32.500 -0.112 0.000 1.623 62 K HN 0.511 nan 8.250 nan 0.000 0.512 63 I N 1.988 122.548 120.570 -0.016 0.000 6.251 63 I HA -0.292 3.878 4.170 0.000 0.000 0.126 63 I C 0.140 176.231 176.117 -0.044 0.000 1.823 63 I CA -0.252 61.034 61.300 -0.022 0.000 2.038 63 I CB -1.805 36.184 38.000 -0.019 0.000 3.460 63 I HN 0.178 nan 8.210 nan 0.000 0.169 64 S N 1.574 117.240 115.700 -0.057 0.000 2.138 64 S HA -0.076 4.394 4.470 0.000 0.000 0.186 64 S C 0.974 175.548 174.600 -0.043 0.000 1.409 64 S CA 1.178 59.335 58.200 -0.071 0.000 2.447 64 S CB -0.074 63.082 63.200 -0.074 0.000 0.289 64 S HN 0.711 nan 8.310 nan 0.000 0.349 65 N N 1.499 120.180 118.700 -0.032 0.000 3.063 65 N HA 0.315 5.055 4.740 0.000 0.000 0.327 65 N C 0.842 176.343 175.510 -0.015 0.000 1.225 65 N CA 0.633 53.671 53.050 -0.021 0.000 1.184 65 N CB -0.596 37.882 38.487 -0.015 0.000 1.438 65 N HN 0.700 nan 8.380 nan 0.000 0.555 66 G N -0.293 108.497 108.800 -0.017 0.000 2.498 66 G HA2 -0.345 3.615 3.960 0.000 0.000 0.229 66 G HA3 -0.345 3.615 3.960 0.000 0.000 0.229 66 G C 0.112 175.006 174.900 -0.010 0.000 1.156 66 G CA -0.148 44.945 45.100 -0.012 0.000 0.680 66 G HN 0.504 nan 8.290 nan 0.000 0.512 67 E N 1.381 121.576 120.200 -0.009 0.000 2.227 67 E HA 0.512 4.862 4.350 0.000 0.000 0.282 67 E C 0.987 177.585 176.600 -0.003 0.000 1.015 67 E CA -0.041 56.356 56.400 -0.005 0.000 0.823 67 E CB 0.777 30.476 29.700 -0.002 0.000 1.081 67 E HN 0.517 nan 8.360 nan 0.000 0.396 68 G N 1.835 110.634 108.800 -0.002 0.000 2.544 68 G HA2 0.361 4.321 3.960 0.000 0.000 0.242 68 G HA3 0.361 4.321 3.960 0.000 0.000 0.242 68 G C -0.367 174.543 174.900 0.016 0.000 1.247 68 G CA -0.152 44.950 45.100 0.004 0.000 0.840 68 G HN 0.409 nan 8.290 nan 0.000 0.578 69 V N -0.906 119.031 119.914 0.039 0.000 3.049 69 V HA 0.851 4.971 4.120 0.000 0.000 0.309 69 V C -0.881 175.268 176.094 0.091 0.000 1.148 69 V CA -1.215 61.126 62.300 0.068 0.000 0.990 69 V CB 2.090 33.983 31.823 0.116 0.000 1.039 69 V HN 0.812 nan 8.190 nan 0.000 0.430 70 E N 1.461 121.689 120.200 0.048 0.000 2.246 70 E HA 0.616 4.966 4.350 0.000 0.000 0.266 70 E C -1.166 175.372 176.600 -0.103 0.000 0.880 70 E CA -0.830 55.572 56.400 0.004 0.000 0.762 70 E CB 2.300 31.983 29.700 -0.029 0.000 1.180 70 E HN 0.808 nan 8.360 nan 0.000 0.416 71 R N 3.254 123.609 120.500 -0.240 0.000 2.393 71 R HA 0.359 4.699 4.340 0.000 0.000 0.315 71 R C -1.098 174.820 176.300 -0.636 0.000 0.952 71 R CA -0.601 55.144 56.100 -0.591 0.000 0.842 71 R CB 1.249 30.837 30.300 -1.186 0.000 1.163 71 R HN 0.307 nan 8.270 nan 0.000 0.450 72 V N 2.897 122.517 119.914 -0.491 0.000 2.240 72 V HA 0.446 4.566 4.120 0.000 0.000 0.265 72 V C 0.083 175.972 176.094 -0.342 0.000 1.073 72 V CA -0.858 61.261 62.300 -0.301 0.000 0.857 72 V CB -0.511 31.232 31.823 -0.134 0.000 1.114 72 V HN 0.502 nan 8.190 nan 0.000 0.469 73 F N 1.983 121.807 119.950 -0.210 0.000 2.290 73 F HA 0.359 4.886 4.527 -0.000 0.000 0.282 73 F C 1.499 177.117 175.800 -0.303 0.000 1.251 73 F CA 0.075 57.856 58.000 -0.364 0.000 1.269 73 F CB 0.275 38.837 39.000 -0.730 0.000 1.455 73 F HN 0.361 nan 8.300 nan 0.000 0.501 74 Q N -0.255 119.478 119.800 -0.112 0.000 2.409 74 Q HA 0.087 4.427 4.340 0.000 0.000 0.345 74 Q C 1.031 176.926 176.000 -0.175 0.000 0.847 74 Q CA 0.239 55.987 55.803 -0.092 0.000 1.092 74 Q CB 0.616 29.336 28.738 -0.030 0.000 1.377 74 Q HN 0.928 nan 8.270 nan 0.000 0.399 75 T N 0.577 114.900 114.554 -0.384 0.000 2.711 75 T HA -0.314 4.036 4.350 0.000 0.000 0.189 75 T C 1.062 175.560 174.700 -0.336 0.000 1.551 75 T CA 2.349 64.205 62.100 -0.408 0.000 0.989 75 T CB -0.404 68.339 68.868 -0.209 0.000 0.835 75 T HN 0.604 nan 8.240 nan 0.000 0.499 76 H N 1.213 120.228 119.070 -0.092 0.000 2.682 76 H HA 0.451 5.007 4.556 0.000 0.000 0.293 76 H C 0.756 176.019 175.328 -0.110 0.000 1.080 76 H CA 0.611 56.603 56.048 -0.093 0.000 1.189 76 H CB -0.635 29.083 29.762 -0.073 0.000 1.311 76 H HN 0.299 nan 8.280 nan 0.000 0.599 77 S N 1.078 116.732 115.700 -0.078 0.000 2.442 77 S HA 0.208 4.678 4.470 0.000 0.000 0.297 77 S C -1.540 172.940 174.600 -0.201 0.000 1.131 77 S CA -1.600 56.536 58.200 -0.106 0.000 1.092 77 S CB 1.531 64.668 63.200 -0.105 0.000 0.998 77 S HN -0.029 nan 8.310 nan 0.000 0.478 78 P HA -0.168 nan 4.420 nan 0.000 0.217 78 P C 1.631 178.524 177.300 -0.678 0.000 1.151 78 P CA 1.398 64.270 63.100 -0.380 0.000 0.849 78 P CB -0.215 31.302 31.700 -0.304 0.000 0.787 79 V N -2.976 116.615 119.914 -0.538 0.000 2.568 79 V HA -0.192 3.928 4.120 0.000 0.000 0.253 79 V C 2.079 177.893 176.094 -0.466 0.000 1.072 79 V CA 1.846 63.823 62.300 -0.539 0.000 1.084 79 V CB -1.688 30.040 31.823 -0.158 0.000 0.676 79 V HN 0.014 nan 8.190 nan 0.000 0.469 80 V N 0.721 120.399 119.914 -0.394 0.000 2.427 80 V HA -0.163 3.957 4.120 0.000 0.000 0.248 80 V C 1.781 177.656 176.094 -0.365 0.000 1.051 80 V CA 2.543 64.606 62.300 -0.395 0.000 1.048 80 V CB -0.586 30.987 31.823 -0.416 0.000 0.666 80 V HN 1.021 nan 8.190 nan 0.000 0.456 81 D N 0.017 120.180 120.400 -0.395 0.000 4.072 81 D HA -0.246 4.394 4.640 0.000 0.000 0.146 81 D C 0.623 176.808 176.300 -0.192 0.000 0.777 81 D CA 2.150 55.966 54.000 -0.306 0.000 1.099 81 D CB -1.207 39.413 40.800 -0.299 0.000 0.497 81 D HN 0.742 nan 8.370 nan 0.000 0.483 82 S N 0.200 115.818 115.700 -0.136 0.000 2.693 82 S HA 0.598 5.068 4.470 0.000 0.000 0.276 82 S C 0.105 174.643 174.600 -0.104 0.000 1.192 82 S CA -0.423 57.721 58.200 -0.094 0.000 0.994 82 S CB 2.113 65.286 63.200 -0.044 0.000 1.012 82 S HN 0.847 nan 8.310 nan 0.000 0.550 83 I N 1.093 121.620 120.570 -0.072 0.000 2.675 83 I HA 0.302 4.472 4.170 0.000 0.000 0.284 83 I C -0.218 175.889 176.117 -0.016 0.000 1.285 83 I CA -0.074 61.200 61.300 -0.043 0.000 1.079 83 I CB 1.342 39.320 38.000 -0.037 0.000 1.318 83 I HN 0.838 nan 8.210 nan 0.000 0.439 84 S N 4.088 119.803 115.700 0.024 0.000 2.562 84 S HA 0.438 4.908 4.470 0.000 0.000 0.256 84 S C 0.500 175.137 174.600 0.062 0.000 1.248 84 S CA 0.688 58.909 58.200 0.035 0.000 0.988 84 S CB 1.392 64.620 63.200 0.047 0.000 1.035 84 S HN 0.744 nan 8.310 nan 0.000 0.548 85 V N -0.459 119.494 119.914 0.065 0.000 3.283 85 V HA 0.255 4.375 4.120 0.000 0.000 0.265 85 V C 0.809 176.942 176.094 0.065 0.000 1.672 85 V CA 0.906 63.258 62.300 0.086 0.000 1.020 85 V CB -0.566 31.296 31.823 0.065 0.000 0.854 85 V HN 0.924 nan 8.190 nan 0.000 0.408 86 K N 1.460 121.890 120.400 0.049 0.000 2.026 86 K HA -0.300 4.020 4.320 0.000 0.000 0.145 86 K C 0.798 177.415 176.600 0.029 0.000 0.872 86 K CA 2.581 58.890 56.287 0.037 0.000 0.349 86 K CB -0.896 31.629 32.500 0.042 0.000 0.715 86 K HN 0.625 nan 8.250 nan 0.000 0.815 87 R N 1.625 122.139 120.500 0.025 0.000 2.474 87 R HA 0.365 4.705 4.340 0.000 0.000 0.295 87 R C -0.697 175.608 176.300 0.009 0.000 0.980 87 R CA -0.570 55.539 56.100 0.015 0.000 0.934 87 R CB 0.832 31.139 30.300 0.010 0.000 1.101 87 R HN 0.517 nan 8.270 nan 0.000 0.469 88 R N 1.619 122.122 120.500 0.005 0.000 2.711 88 R HA 0.722 5.062 4.340 0.000 0.000 0.284 88 R C -0.847 175.449 176.300 -0.006 0.000 0.968 88 R CA -1.009 55.090 56.100 -0.003 0.000 0.924 88 R CB 2.061 32.364 30.300 0.005 0.000 1.162 88 R HN 0.662 nan 8.270 nan 0.000 0.465 89 G N 0.353 109.145 108.800 -0.014 0.000 2.696 89 G HA2 0.570 4.530 3.960 0.000 0.000 0.295 89 G HA3 0.570 4.530 3.960 0.000 0.000 0.295 89 G C -1.316 173.579 174.900 -0.008 0.000 1.398 89 G CA -0.896 44.199 45.100 -0.008 0.000 0.920 89 G HN 0.755 nan 8.290 nan 0.000 0.492 90 A N 0.110 122.929 122.820 -0.001 0.000 2.440 90 A HA 0.615 4.935 4.320 0.000 0.000 0.251 90 A C 0.627 178.217 177.584 0.010 0.000 1.089 90 A CA 0.001 52.039 52.037 0.001 0.000 0.779 90 A CB 1.068 20.069 19.000 0.003 0.000 1.022 90 A HN 1.151 nan 8.150 nan 0.000 0.492 91 V N 2.016 121.937 119.914 0.011 0.000 3.177 91 V HA 0.279 4.399 4.120 0.000 0.000 0.219 91 V C 1.078 177.186 176.094 0.024 0.000 1.344 91 V CA 0.591 62.911 62.300 0.035 0.000 1.324 91 V CB -0.369 31.474 31.823 0.035 0.000 1.165 91 V HN 1.096 nan 8.190 nan 0.000 0.510 92 R N 0.965 121.467 120.500 0.002 0.000 3.184 92 R HA -0.186 4.154 4.340 0.000 0.000 0.257 92 R C -0.709 175.578 176.300 -0.022 0.000 0.999 92 R CA 0.729 56.821 56.100 -0.014 0.000 0.670 92 R CB -0.968 29.319 30.300 -0.022 0.000 1.197 92 R HN 0.434 nan 8.270 nan 0.000 0.419 93 K N -1.158 119.235 120.400 -0.012 0.000 2.622 93 K HA 0.470 4.790 4.320 0.000 0.000 0.273 93 K C -0.204 176.380 176.600 -0.027 0.000 0.957 93 K CA 0.190 56.466 56.287 -0.017 0.000 0.861 93 K CB 0.992 33.512 32.500 0.033 0.000 1.405 93 K HN 0.109 nan 8.250 nan 0.000 0.406 94 A N 1.630 124.419 122.820 -0.052 0.000 1.911 94 A HA 0.256 4.576 4.320 0.000 0.000 0.212 94 A C -0.162 177.350 177.584 -0.119 0.000 1.189 94 A CA 1.108 53.104 52.037 -0.068 0.000 0.639 94 A CB 0.013 18.977 19.000 -0.061 0.000 0.839 94 A HN 0.316 nan 8.150 nan 0.000 0.449 95 K N -0.253 120.034 120.400 -0.187 0.000 2.413 95 K HA 0.602 4.922 4.320 0.000 0.000 0.257 95 K C -1.150 175.286 176.600 -0.275 0.000 0.946 95 K CA -0.187 55.854 56.287 -0.410 0.000 0.823 95 K CB 1.514 33.535 32.500 -0.798 0.000 1.109 95 K HN 0.063 nan 8.250 nan 0.000 0.427 96 L N 4.306 125.410 121.223 -0.199 0.000 3.064 96 L HA 0.278 4.618 4.340 0.000 0.000 0.233 96 L C 0.401 177.208 176.870 -0.106 0.000 1.333 96 L CA 0.220 55.003 54.840 -0.096 0.000 1.140 96 L CB -0.680 41.265 42.059 -0.189 0.000 1.519 96 L HN 0.773 nan 8.230 nan 0.000 0.493 97 Y N -1.290 119.016 120.300 0.009 0.000 2.352 97 Y HA -0.316 4.234 4.550 -0.000 0.000 0.292 97 Y C 2.148 178.034 175.900 -0.024 0.000 1.136 97 Y CA 0.675 58.766 58.100 -0.014 0.000 1.227 97 Y CB -0.341 38.141 38.460 0.036 0.000 0.991 97 Y HN 0.515 nan 8.280 nan 0.000 0.545 98 Y N -1.542 118.835 120.300 0.129 0.000 2.569 98 Y HA -0.121 4.429 4.550 -0.000 0.000 0.293 98 Y C 1.745 177.677 175.900 0.054 0.000 1.144 98 Y CA 0.460 58.603 58.100 0.071 0.000 1.321 98 Y CB -0.633 37.845 38.460 0.031 0.000 0.982 98 Y HN 0.090 nan 8.280 nan 0.000 0.558 99 L N 0.492 121.333 121.223 -0.637 0.000 2.599 99 L HA 0.074 4.414 4.340 0.000 0.000 0.230 99 L C 1.528 178.294 176.870 -0.173 0.000 1.141 99 L CA 0.729 55.269 54.840 -0.500 0.000 0.877 99 L CB -0.563 41.173 42.059 -0.537 0.000 1.009 99 L HN 0.286 nan 8.230 nan 0.000 0.447 100 R N 1.518 121.970 120.500 -0.079 0.000 2.150 100 R HA -0.126 4.214 4.340 0.000 0.000 0.197 100 R C 0.345 176.635 176.300 -0.017 0.000 1.084 100 R CA 0.936 57.020 56.100 -0.027 0.000 0.998 100 R CB -0.628 29.673 30.300 0.002 0.000 0.737 100 R HN 0.182 nan 8.270 nan 0.000 0.503 101 E N 1.656 121.859 120.200 0.005 0.000 1.909 101 E HA -0.010 4.340 4.350 0.000 0.000 0.253 101 E C 0.243 176.852 176.600 0.016 0.000 1.268 101 E CA 0.384 56.791 56.400 0.012 0.000 0.999 101 E CB 0.020 29.733 29.700 0.022 0.000 1.072 101 E HN 0.170 nan 8.360 nan 0.000 0.428 102 R N 1.020 121.521 120.500 0.003 0.000 2.977 102 R HA 0.225 4.566 4.340 0.000 0.000 0.161 102 R C -0.109 176.194 176.300 0.005 0.000 0.805 102 R CA 0.843 56.947 56.100 0.006 0.000 1.044 102 R CB -0.286 30.005 30.300 -0.014 0.000 1.433 102 R HN 0.538 nan 8.270 nan 0.000 0.570 103 T N -0.020 114.531 114.554 -0.004 0.000 0.541 103 T HA -0.143 4.207 4.350 0.000 0.000 0.774 103 T C 0.535 175.234 174.700 -0.001 0.000 0.992 103 T CA 0.421 62.520 62.100 -0.003 0.000 4.077 103 T CB -0.826 68.043 68.868 0.001 0.000 2.303 103 T HN 0.552 nan 8.240 nan 0.000 0.398 104 G N 0.633 109.432 108.800 -0.002 0.000 2.707 104 G HA2 0.224 4.184 3.960 0.000 0.000 0.231 104 G HA3 0.224 4.184 3.960 0.000 0.000 0.231 104 G C 0.909 175.812 174.900 0.004 0.000 1.246 104 G CA 0.802 45.901 45.100 -0.001 0.000 0.852 104 G HN 1.052 nan 8.290 nan 0.000 0.584 105 K N -0.053 120.350 120.400 0.005 0.000 9.641 105 K HA -0.365 3.955 4.320 0.000 0.000 0.509 105 K C 2.284 178.893 176.600 0.015 0.000 0.371 105 K CA 2.558 58.851 56.287 0.009 0.000 1.955 105 K CB -1.854 30.651 32.500 0.009 0.000 0.718 105 K HN 1.082 nan 8.250 nan 0.000 1.078 106 A N 0.764 123.594 122.820 0.017 0.000 2.067 106 A HA 0.194 4.514 4.320 0.000 0.000 0.219 106 A C 2.168 179.769 177.584 0.029 0.000 1.158 106 A CA 2.335 54.388 52.037 0.028 0.000 0.661 106 A CB -0.319 18.698 19.000 0.028 0.000 0.801 106 A HN 0.584 nan 8.150 nan 0.000 0.452 107 A N -0.602 122.224 122.820 0.010 0.000 2.178 107 A HA 0.185 4.505 4.320 0.000 0.000 0.211 107 A C 1.187 178.769 177.584 -0.004 0.000 1.157 107 A CA -0.334 51.698 52.037 -0.008 0.000 0.780 107 A CB -0.154 18.834 19.000 -0.019 0.000 0.828 107 A HN 0.460 nan 8.150 nan 0.000 0.476 108 R N 0.738 121.243 120.500 0.009 0.000 2.486 108 R HA 0.163 4.503 4.340 0.000 0.000 0.303 108 R C -0.505 175.807 176.300 0.019 0.000 0.958 108 R CA 0.512 56.618 56.100 0.010 0.000 1.077 108 R CB -0.186 30.122 30.300 0.013 0.000 0.921 108 R HN 0.613 nan 8.270 nan 0.000 0.406 109 I N 0.245 120.822 120.570 0.011 0.000 2.362 109 I HA 0.386 4.556 4.170 0.000 0.000 0.289 109 I C -0.546 175.581 176.117 0.015 0.000 0.994 109 I CA -1.447 59.864 61.300 0.019 0.000 1.158 109 I CB 1.711 39.713 38.000 0.004 0.000 1.315 109 I HN 0.119 nan 8.210 nan 0.000 0.451 110 K N 4.703 125.116 120.400 0.021 0.000 2.484 110 K HA 0.034 4.354 4.320 0.000 0.000 0.280 110 K C 0.361 176.966 176.600 0.008 0.000 1.013 110 K CA 0.108 56.403 56.287 0.014 0.000 1.029 110 K CB 0.293 32.802 32.500 0.015 0.000 0.902 110 K HN 0.735 nan 8.250 nan 0.000 0.481 111 E N 2.011 122.214 120.200 0.005 0.000 2.563 111 E HA -0.088 4.262 4.350 0.000 0.000 0.260 111 E C 0.838 177.439 176.600 0.002 0.000 1.391 111 E CA 0.166 56.568 56.400 0.003 0.000 1.079 111 E CB 0.243 29.945 29.700 0.003 0.000 0.984 111 E HN 0.451 nan 8.360 nan 0.000 0.563 112 R N -0.579 119.922 120.500 0.001 0.000 2.041 112 R HA 0.173 4.513 4.340 0.000 0.000 0.221 112 R C -0.049 176.252 176.300 0.001 0.000 1.196 112 R CA 0.703 56.803 56.100 0.000 0.000 0.969 112 R CB -0.575 29.725 30.300 0.000 0.000 0.858 112 R HN 0.564 nan 8.270 nan 0.000 0.444 113 L N 1.638 122.862 121.223 0.002 0.000 3.291 113 L HA -0.230 4.110 4.340 0.000 0.000 0.659 113 L C -1.466 175.405 176.870 0.002 0.000 1.042 113 L CA 0.909 55.750 54.840 0.002 0.000 1.256 113 L CB -1.082 40.978 42.059 0.002 0.000 1.596 113 L HN 0.661 nan 8.230 nan 0.000 0.819 114 N N 0.000 118.701 118.700 0.002 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.051 53.050 0.002 0.000 0.885 114 N CB 0.000 38.488 38.487 0.002 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667