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 1w02_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARFIELVD VGDIEAIVQM YADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV XXXXPCALDV DATA SEQUENCE ILVMRFDEHG RIQTMQAYWS EVNLSVR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.536 175.510 0.044 0.000 1.280 2 N CA 0.000 53.086 53.050 0.060 0.000 0.885 2 N CB 0.000 38.510 38.487 0.038 0.000 1.341 3 L N 4.156 125.396 121.223 0.029 0.000 2.559 3 L HA 0.269 4.609 4.340 0.000 0.000 0.274 3 L C -2.088 174.777 176.870 -0.007 0.000 1.205 3 L CA -0.784 54.070 54.840 0.024 0.000 0.907 3 L CB -0.166 41.907 42.059 0.023 0.000 1.153 3 L HN 0.396 nan 8.230 nan 0.000 0.490 4 P HA 0.095 nan 4.420 nan 0.000 0.268 4 P C -0.574 176.673 177.300 -0.088 0.000 1.204 4 P CA -0.356 62.670 63.100 -0.124 0.000 0.768 4 P CB 0.324 31.834 31.700 -0.318 0.000 0.842 5 T N -0.277 114.241 114.554 -0.060 0.000 2.754 5 T HA 0.356 4.706 4.350 0.000 0.000 0.286 5 T C 1.606 176.285 174.700 -0.035 0.000 0.997 5 T CA -0.032 62.063 62.100 -0.009 0.000 0.982 5 T CB 0.355 69.225 68.868 0.005 0.000 1.027 5 T HN 0.394 nan 8.240 nan 0.000 0.529 6 A N 0.699 123.533 122.820 0.024 0.000 1.859 6 A HA -0.229 4.091 4.320 0.000 0.000 0.218 6 A C 2.455 180.001 177.584 -0.063 0.000 1.209 6 A CA 2.337 54.349 52.037 -0.041 0.000 0.639 6 A CB -1.512 17.472 19.000 -0.027 0.000 0.835 6 A HN 0.957 nan 8.150 nan 0.000 0.450 7 Q N -0.727 119.054 119.800 -0.033 0.000 2.173 7 Q HA -0.256 4.085 4.340 0.000 0.000 0.208 7 Q C 1.989 177.945 176.000 -0.074 0.000 0.989 7 Q CA 1.840 57.618 55.803 -0.042 0.000 0.872 7 Q CB -0.294 28.430 28.738 -0.024 0.000 0.909 7 Q HN 0.805 nan 8.270 nan 0.000 0.420 8 E N -0.137 120.004 120.200 -0.097 0.000 2.150 8 E HA -0.122 4.228 4.350 0.000 0.000 0.193 8 E C 2.081 178.535 176.600 -0.243 0.000 0.985 8 E CA 1.013 57.326 56.400 -0.144 0.000 0.814 8 E CB 0.094 29.708 29.700 -0.142 0.000 0.752 8 E HN 0.153 nan 8.360 nan 0.000 0.466 9 V N 1.656 121.406 119.914 -0.273 0.000 2.307 9 V HA -0.277 3.843 4.120 0.000 0.000 0.245 9 V C 2.291 178.262 176.094 -0.206 0.000 1.045 9 V CA 1.769 63.840 62.300 -0.381 0.000 1.024 9 V CB -0.548 31.116 31.823 -0.265 0.000 0.651 9 V HN 0.247 nan 8.190 nan 0.000 0.449 10 Q N 0.104 119.833 119.800 -0.118 0.000 2.152 10 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 10 Q C 2.350 178.320 176.000 -0.050 0.000 0.985 10 Q CA 1.813 57.580 55.803 -0.059 0.000 0.863 10 Q CB -0.537 28.175 28.738 -0.043 0.000 0.904 10 Q HN 0.736 nan 8.270 nan 0.000 0.422 11 G N 0.659 109.415 108.800 -0.073 0.000 2.394 11 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 11 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 11 G C 1.407 176.284 174.900 -0.039 0.000 1.165 11 G CA 0.305 45.374 45.100 -0.052 0.000 0.784 11 G HN 0.149 nan 8.290 nan 0.000 0.535 12 L N -0.093 121.080 121.223 -0.083 0.000 2.056 12 L HA -0.007 4.333 4.340 0.000 0.000 0.207 12 L C 3.114 180.042 176.870 0.097 0.000 1.078 12 L CA 0.957 55.788 54.840 -0.016 0.000 0.749 12 L CB -0.276 41.704 42.059 -0.133 0.000 0.901 12 L HN 0.220 nan 8.230 nan 0.000 0.433 13 M N -0.898 118.750 119.600 0.079 0.000 2.132 13 M HA -0.157 4.323 4.480 0.000 0.000 0.263 13 M C 2.547 178.913 176.300 0.110 0.000 1.065 13 M CA 1.731 57.105 55.300 0.122 0.000 1.122 13 M CB -0.530 32.124 32.600 0.090 0.000 1.365 13 M HN 0.310 nan 8.290 nan 0.000 0.411 14 A N 0.524 123.378 122.820 0.058 0.000 1.877 14 A HA -0.203 4.117 4.320 0.000 0.000 0.216 14 A C 2.194 179.803 177.584 0.041 0.000 1.186 14 A CA 1.883 53.945 52.037 0.042 0.000 0.620 14 A CB -0.820 18.192 19.000 0.020 0.000 0.822 14 A HN 0.470 nan 8.150 nan 0.000 0.443 15 R N -1.702 118.824 120.500 0.044 0.000 2.105 15 R HA -0.194 4.146 4.340 0.000 0.000 0.239 15 R C 1.937 178.251 176.300 0.023 0.000 1.135 15 R CA 1.899 58.014 56.100 0.025 0.000 0.967 15 R CB -0.479 29.838 30.300 0.027 0.000 0.861 15 R HN 0.494 nan 8.270 nan 0.000 0.442 16 F N 1.228 121.135 119.950 -0.073 0.000 2.095 16 F HA -0.245 4.282 4.527 0.000 0.000 0.298 16 F C 1.977 177.696 175.800 -0.135 0.000 1.104 16 F CA 1.418 59.350 58.000 -0.114 0.000 1.232 16 F CB -0.151 38.772 39.000 -0.127 0.000 0.987 16 F HN -0.013 nan 8.300 nan 0.000 0.475 17 I N 0.553 121.104 120.570 -0.031 0.000 2.264 17 I HA -0.269 3.901 4.170 0.000 0.000 0.248 17 I C 2.314 178.343 176.117 -0.147 0.000 1.111 17 I CA 1.430 62.647 61.300 -0.138 0.000 1.382 17 I CB -1.463 36.498 38.000 -0.066 0.000 1.060 17 I HN 0.324 nan 8.210 nan 0.000 0.418 18 E N 0.609 120.747 120.200 -0.104 0.000 2.058 18 E HA -0.207 4.143 4.350 0.000 0.000 0.194 18 E C 2.430 178.945 176.600 -0.143 0.000 0.997 18 E CA 1.095 57.441 56.400 -0.091 0.000 0.801 18 E CB -0.115 29.548 29.700 -0.061 0.000 0.746 18 E HN 0.416 nan 8.360 nan 0.000 0.450 19 L N 0.469 121.563 121.223 -0.215 0.000 2.012 19 L HA -0.210 4.130 4.340 0.000 0.000 0.210 19 L C 2.522 179.213 176.870 -0.299 0.000 1.073 19 L CA 0.908 55.589 54.840 -0.264 0.000 0.748 19 L CB -0.545 41.304 42.059 -0.350 0.000 0.891 19 L HN 0.085 nan 8.230 nan 0.000 0.431 20 V N -0.154 119.510 119.914 -0.417 0.000 2.407 20 V HA -0.315 3.806 4.120 0.000 0.000 0.248 20 V C 2.163 178.172 176.094 -0.141 0.000 1.055 20 V CA 2.107 64.226 62.300 -0.302 0.000 1.049 20 V CB -0.596 31.043 31.823 -0.305 0.000 0.662 20 V HN 0.480 nan 8.190 nan 0.000 0.455 21 D N 0.667 120.995 120.400 -0.121 0.000 2.097 21 D HA -0.152 4.488 4.640 0.000 0.000 0.195 21 D C 2.023 178.289 176.300 -0.056 0.000 0.989 21 D CA 1.818 55.783 54.000 -0.059 0.000 0.827 21 D CB -0.084 40.691 40.800 -0.042 0.000 0.966 21 D HN 0.385 nan 8.370 nan 0.000 0.456 22 V N -3.034 116.837 119.914 -0.072 0.000 2.871 22 V HA 0.304 4.424 4.120 0.000 0.000 0.256 22 V C 1.667 177.726 176.094 -0.059 0.000 1.082 22 V CA 0.984 63.249 62.300 -0.057 0.000 1.105 22 V CB -0.588 31.201 31.823 -0.058 0.000 0.713 22 V HN 0.356 nan 8.190 nan 0.000 0.473 23 G N 0.535 109.288 108.800 -0.079 0.000 2.142 23 G HA2 -0.241 3.719 3.960 0.000 0.000 0.225 23 G HA3 -0.241 3.719 3.960 0.000 0.000 0.225 23 G C -0.034 174.824 174.900 -0.069 0.000 1.015 23 G CA 0.277 45.336 45.100 -0.067 0.000 0.716 23 G HN 0.624 nan 8.290 nan 0.000 0.508 24 D N 1.297 121.641 120.400 -0.094 0.000 2.551 24 D HA 0.227 4.868 4.640 0.000 0.000 0.223 24 D C 2.168 178.412 176.300 -0.093 0.000 1.144 24 D CA -0.642 53.310 54.000 -0.081 0.000 1.025 24 D CB -0.265 40.486 40.800 -0.080 0.000 1.085 24 D HN 0.173 nan 8.370 nan 0.000 0.506 25 I N 1.905 122.438 120.570 -0.062 0.000 2.103 25 I HA -0.360 3.811 4.170 0.000 0.000 0.241 25 I C 2.032 178.128 176.117 -0.034 0.000 1.036 25 I CA 1.484 62.761 61.300 -0.038 0.000 1.300 25 I CB -0.979 37.030 38.000 0.014 0.000 1.010 25 I HN 0.429 nan 8.210 nan 0.000 0.406 26 E N 0.677 120.868 120.200 -0.015 0.000 2.070 26 E HA -0.223 4.127 4.350 0.000 0.000 0.197 26 E C 2.288 178.883 176.600 -0.008 0.000 1.004 26 E CA 1.622 58.022 56.400 -0.000 0.000 0.805 26 E CB -0.244 29.456 29.700 0.000 0.000 0.744 26 E HN 0.582 nan 8.360 nan 0.000 0.451 27 A N 1.220 124.020 122.820 -0.034 0.000 1.972 27 A HA -0.183 4.137 4.320 0.000 0.000 0.219 27 A C 2.124 179.679 177.584 -0.048 0.000 1.169 27 A CA 1.015 53.029 52.037 -0.039 0.000 0.635 27 A CB -0.434 18.530 19.000 -0.061 0.000 0.810 27 A HN 0.125 nan 8.150 nan 0.000 0.446 28 I N -0.043 120.462 120.570 -0.108 0.000 2.113 28 I HA -0.189 3.981 4.170 0.000 0.000 0.238 28 I C 2.513 178.697 176.117 0.112 0.000 1.070 28 I CA 1.379 62.589 61.300 -0.150 0.000 1.332 28 I CB -1.429 36.300 38.000 -0.450 0.000 1.044 28 I HN 0.166 nan 8.210 nan 0.000 0.402 29 V N 0.819 120.799 119.914 0.109 0.000 2.380 29 V HA -0.288 3.832 4.120 0.000 0.000 0.251 29 V C 2.541 178.756 176.094 0.201 0.000 1.063 29 V CA 1.887 64.311 62.300 0.207 0.000 1.055 29 V CB -0.921 30.970 31.823 0.113 0.000 0.657 29 V HN 0.406 nan 8.190 nan 0.000 0.455 30 Q N -0.413 119.455 119.800 0.112 0.000 2.224 30 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 30 Q C 2.033 178.087 176.000 0.091 0.000 0.970 30 Q CA 1.612 57.466 55.803 0.086 0.000 0.865 30 Q CB -0.374 28.392 28.738 0.046 0.000 0.922 30 Q HN 0.597 nan 8.270 nan 0.000 0.445 31 M N -0.854 118.799 119.600 0.089 0.000 2.296 31 M HA -0.092 4.388 4.480 0.000 0.000 0.265 31 M C -0.139 176.135 176.300 -0.042 0.000 1.064 31 M CA 0.578 55.897 55.300 0.031 0.000 1.109 31 M CB 0.007 32.626 32.600 0.033 0.000 1.396 31 M HN 0.054 nan 8.290 nan 0.000 0.430 32 Y N 0.277 120.600 120.300 0.038 0.000 2.336 32 Y HA 0.340 4.890 4.550 0.000 0.000 0.331 32 Y C 0.739 176.638 175.900 -0.003 0.000 1.211 32 Y CA -1.028 57.066 58.100 -0.009 0.000 1.346 32 Y CB 0.384 38.852 38.460 0.013 0.000 1.271 32 Y HN 0.066 nan 8.280 nan 0.000 0.538 33 A N 2.034 124.943 122.820 0.149 0.000 2.425 33 A HA 0.041 4.361 4.320 0.000 0.000 0.242 33 A C 1.380 179.007 177.584 0.072 0.000 1.077 33 A CA 0.003 52.098 52.037 0.097 0.000 0.781 33 A CB -0.012 19.029 19.000 0.069 0.000 1.020 33 A HN 0.927 nan 8.150 nan 0.000 0.494 34 D N 0.726 121.160 120.400 0.056 0.000 2.228 34 D HA -0.213 4.428 4.640 0.000 0.000 0.203 34 D C 0.100 176.370 176.300 -0.050 0.000 0.988 34 D CA 1.603 55.617 54.000 0.023 0.000 0.864 34 D CB -0.096 40.728 40.800 0.041 0.000 0.928 34 D HN 0.650 nan 8.370 nan 0.000 0.469 35 D N 0.092 120.448 120.400 -0.073 0.000 2.538 35 D HA 0.297 4.937 4.640 0.000 0.000 0.231 35 D C 0.430 176.516 176.300 -0.357 0.000 1.229 35 D CA -0.539 53.303 54.000 -0.263 0.000 0.828 35 D CB -0.124 40.715 40.800 0.065 0.000 1.035 35 D HN 0.241 nan 8.370 nan 0.000 0.495 36 A N 0.932 123.643 122.820 -0.182 0.000 2.492 36 A HA 0.469 4.789 4.320 0.000 0.000 0.236 36 A C 0.791 178.268 177.584 -0.179 0.000 1.078 36 A CA 0.282 52.271 52.037 -0.081 0.000 0.773 36 A CB 0.050 19.113 19.000 0.104 0.000 1.023 36 A HN 0.386 nan 8.150 nan 0.000 0.504 37 T N -1.767 112.754 114.554 -0.054 0.000 2.932 37 T HA 0.695 5.045 4.350 0.000 0.000 0.289 37 T C -0.621 174.042 174.700 -0.062 0.000 1.039 37 T CA -0.761 61.314 62.100 -0.041 0.000 1.024 37 T CB 1.497 70.398 68.868 0.056 0.000 1.090 37 T HN 0.863 nan 8.240 nan 0.000 0.496 38 V N 1.260 121.104 119.914 -0.117 0.000 2.851 38 V HA 0.485 4.605 4.120 0.000 0.000 0.307 38 V C -1.086 174.903 176.094 -0.175 0.000 1.129 38 V CA -0.824 61.387 62.300 -0.147 0.000 0.932 38 V CB 2.162 33.811 31.823 -0.290 0.000 1.024 38 V HN 1.051 nan 8.190 nan 0.000 0.426 39 E N 3.129 123.268 120.200 -0.102 0.000 2.235 39 E HA 0.484 4.834 4.350 0.000 0.000 0.252 39 E C -1.506 175.056 176.600 -0.064 0.000 0.886 39 E CA -0.427 55.919 56.400 -0.090 0.000 0.767 39 E CB 1.792 31.513 29.700 0.034 0.000 1.205 39 E HN 0.574 nan 8.360 nan 0.000 0.421 40 D N 4.290 124.625 120.400 -0.108 0.000 2.375 40 D HA 0.177 4.818 4.640 0.000 0.000 0.241 40 D C -2.655 173.752 176.300 0.179 0.000 1.361 40 D CA -1.815 52.251 54.000 0.110 0.000 0.995 40 D CB 1.758 42.663 40.800 0.175 0.000 1.312 40 D HN 0.148 nan 8.370 nan 0.000 0.576 41 P HA 0.210 nan 4.420 nan 0.000 0.278 41 P C 0.096 177.209 177.300 -0.311 0.000 1.238 41 P CA -0.602 62.233 63.100 -0.442 0.000 0.794 41 P CB 0.587 31.443 31.700 -1.406 0.000 0.955 42 F N 2.508 122.189 119.950 -0.447 0.000 2.580 42 F HA 0.244 4.771 4.527 0.000 0.000 0.398 42 F C 1.347 176.954 175.800 -0.322 0.000 1.023 42 F CA 1.934 59.674 58.000 -0.433 0.000 1.188 42 F CB -0.559 37.983 39.000 -0.763 0.000 1.005 42 F HN 0.746 nan 8.300 nan 0.000 0.546 43 G N 4.340 112.589 108.800 -0.919 0.000 2.184 43 G HA2 -0.126 3.834 3.960 0.000 0.000 0.206 43 G HA3 -0.126 3.834 3.960 0.000 0.000 0.206 43 G C -0.282 174.369 174.900 -0.416 0.000 0.995 43 G CA 0.095 44.732 45.100 -0.772 0.000 0.651 43 G HN 1.297 nan 8.290 nan 0.000 0.511 44 Q N -0.513 119.096 119.800 -0.318 0.000 4.170 44 Q HA 0.589 4.930 4.340 0.000 0.000 0.163 44 Q C -3.038 172.872 176.000 -0.150 0.000 0.857 44 Q CA -0.896 54.780 55.803 -0.211 0.000 0.779 44 Q CB 1.519 30.141 28.738 -0.193 0.000 1.531 44 Q HN 0.400 nan 8.270 nan 0.000 0.448 45 P HA 0.622 nan 4.420 nan 0.000 0.312 45 P C -3.013 174.209 177.300 -0.130 0.000 1.282 45 P CA -1.726 61.290 63.100 -0.140 0.000 1.246 45 P CB 1.948 33.586 31.700 -0.103 0.000 1.936 46 P HA 0.177 nan 4.420 nan 0.000 0.267 46 P C 0.035 177.292 177.300 -0.072 0.000 1.209 46 P CA 0.092 63.141 63.100 -0.086 0.000 0.763 46 P CB 0.489 32.165 31.700 -0.041 0.000 0.816 47 I N 0.726 121.229 120.570 -0.111 0.000 2.566 47 I HA 0.599 4.770 4.170 0.000 0.000 0.303 47 I C -0.384 175.719 176.117 -0.024 0.000 0.983 47 I CA -0.975 60.276 61.300 -0.082 0.000 1.235 47 I CB 1.449 39.354 38.000 -0.159 0.000 1.386 47 I HN 0.352 nan 8.210 nan 0.000 0.494 48 H N 2.525 121.549 119.070 -0.077 0.000 2.679 48 H HA 0.678 5.234 4.556 0.000 0.000 0.360 48 H C -0.210 175.095 175.328 -0.039 0.000 1.105 48 H CA 0.619 56.634 56.048 -0.055 0.000 1.196 48 H CB 1.676 31.417 29.762 -0.036 0.000 1.636 48 H HN 1.240 nan 8.280 nan 0.000 0.531 49 G N 2.994 111.376 108.800 -0.697 0.000 2.716 49 G HA2 -0.219 3.741 3.960 0.000 0.000 0.686 49 G HA3 -0.219 3.741 3.960 0.000 0.000 0.686 49 G C 0.416 175.217 174.900 -0.165 0.000 1.337 49 G CA -0.132 44.744 45.100 -0.375 0.000 0.829 49 G HN 0.796 nan 8.290 nan 0.000 0.599 50 R N 0.223 120.669 120.500 -0.090 0.000 2.127 50 R HA -0.098 4.242 4.340 0.000 0.000 0.238 50 R C 2.476 178.779 176.300 0.006 0.000 1.134 50 R CA 1.880 57.965 56.100 -0.025 0.000 0.975 50 R CB -0.089 30.221 30.300 0.016 0.000 0.865 50 R HN 0.781 nan 8.270 nan 0.000 0.447 51 E N 1.002 121.207 120.200 0.009 0.000 2.047 51 E HA -0.238 4.112 4.350 0.000 0.000 0.191 51 E C 1.844 178.464 176.600 0.035 0.000 0.987 51 E CA 1.237 57.654 56.400 0.028 0.000 0.799 51 E CB 0.125 29.843 29.700 0.030 0.000 0.752 51 E HN 0.351 nan 8.360 nan 0.000 0.449 52 Q N 0.060 119.872 119.800 0.020 0.000 2.167 52 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 52 Q C 2.277 178.305 176.000 0.046 0.000 0.970 52 Q CA 1.170 56.989 55.803 0.028 0.000 0.855 52 Q CB 0.050 28.793 28.738 0.009 0.000 0.911 52 Q HN 0.421 nan 8.270 nan 0.000 0.438 53 I N 0.285 120.859 120.570 0.007 0.000 2.252 53 I HA -0.244 3.926 4.170 0.000 0.000 0.245 53 I C 2.327 178.590 176.117 0.242 0.000 1.102 53 I CA 0.820 62.147 61.300 0.045 0.000 1.385 53 I CB -0.305 37.603 38.000 -0.154 0.000 1.064 53 I HN 0.163 nan 8.210 nan 0.000 0.414 54 A N 0.766 123.682 122.820 0.160 0.000 1.902 54 A HA -0.150 4.171 4.320 0.000 0.000 0.217 54 A C 2.532 180.208 177.584 0.154 0.000 1.181 54 A CA 1.795 53.935 52.037 0.172 0.000 0.623 54 A CB -0.760 18.299 19.000 0.097 0.000 0.818 54 A HN 0.422 nan 8.150 nan 0.000 0.443 55 A N -1.144 121.746 122.820 0.117 0.000 1.930 55 A HA -0.001 4.319 4.320 0.000 0.000 0.217 55 A C 2.017 179.654 177.584 0.089 0.000 1.175 55 A CA 1.559 53.647 52.037 0.086 0.000 0.627 55 A CB -0.688 18.355 19.000 0.071 0.000 0.815 55 A HN 0.707 nan 8.150 nan 0.000 0.443 56 F N -0.490 119.438 119.950 -0.037 0.000 2.075 56 F HA -0.190 4.337 4.527 0.000 0.000 0.297 56 F C 2.094 177.796 175.800 -0.164 0.000 1.113 56 F CA 1.767 59.691 58.000 -0.128 0.000 1.218 56 F CB -0.625 38.237 39.000 -0.229 0.000 0.984 56 F HN 0.279 nan 8.300 nan 0.000 0.472 57 Y N 0.382 120.608 120.300 -0.122 0.000 2.242 57 Y HA -0.147 4.404 4.550 0.000 0.000 0.291 57 Y C 2.778 178.576 175.900 -0.171 0.000 1.137 57 Y CA 1.944 59.921 58.100 -0.205 0.000 1.181 57 Y CB -0.789 37.678 38.460 0.012 0.000 0.989 57 Y HN 0.055 nan 8.280 nan 0.000 0.527 58 R N 0.376 120.903 120.500 0.045 0.000 2.120 58 R HA -0.238 4.102 4.340 0.000 0.000 0.234 58 R C 2.219 178.487 176.300 -0.053 0.000 1.123 58 R CA 1.615 57.720 56.100 0.008 0.000 0.975 58 R CB -0.155 30.160 30.300 0.025 0.000 0.866 58 R HN 0.350 nan 8.270 nan 0.000 0.446 59 Q N -0.572 119.163 119.800 -0.108 0.000 2.079 59 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 59 Q C 1.817 177.710 176.000 -0.179 0.000 0.974 59 Q CA 2.085 57.809 55.803 -0.130 0.000 0.840 59 Q CB -0.447 28.205 28.738 -0.143 0.000 0.898 59 Q HN 0.410 nan 8.270 nan 0.000 0.430 60 G N -0.057 108.560 108.800 -0.305 0.000 2.430 60 G HA2 0.129 4.089 3.960 0.000 0.000 0.216 60 G HA3 0.129 4.089 3.960 0.000 0.000 0.216 60 G C 0.408 175.225 174.900 -0.137 0.000 1.146 60 G CA 0.506 45.441 45.100 -0.275 0.000 0.793 60 G HN 0.273 nan 8.290 nan 0.000 0.537 66 V N 3.003 122.906 119.914 -0.019 0.000 2.733 66 V HA 0.594 4.714 4.120 0.000 0.000 0.306 66 V C -0.840 175.248 176.094 -0.009 0.000 1.084 66 V CA -0.864 61.426 62.300 -0.017 0.000 0.905 66 V CB 1.962 33.773 31.823 -0.021 0.000 1.010 66 V HN 0.613 nan 8.190 nan 0.000 0.424 67 R N 3.136 123.637 120.500 0.001 0.000 2.686 67 R HA 0.980 5.320 4.340 0.000 0.000 0.283 67 R C -0.970 175.354 176.300 0.039 0.000 0.978 67 R CA -0.676 55.430 56.100 0.011 0.000 0.897 67 R CB 2.489 32.793 30.300 0.007 0.000 1.192 67 R HN 0.871 nan 8.270 nan 0.000 0.457 68 A N 1.511 124.364 122.820 0.055 0.000 2.515 68 A HA 0.804 5.124 4.320 0.000 0.000 0.298 68 A C -0.927 176.723 177.584 0.110 0.000 1.059 68 A CA -0.631 51.482 52.037 0.127 0.000 0.698 68 A CB 1.392 20.500 19.000 0.179 0.000 1.289 68 A HN 1.145 nan 8.150 nan 0.000 0.404 69 C N 0.234 119.636 119.300 0.170 0.000 3.170 69 C HA 0.742 5.202 4.460 0.000 0.000 0.319 69 C C -0.557 174.548 174.990 0.190 0.000 1.260 69 C CA -1.044 58.051 59.018 0.129 0.000 1.374 69 C CB -0.019 27.769 27.740 0.079 0.000 1.739 69 C HN 0.924 nan 8.230 nan 0.000 0.479 70 L N 2.306 123.613 121.223 0.140 0.000 2.416 70 L HA 0.353 4.694 4.340 0.000 0.000 0.272 70 L C 1.489 178.432 176.870 0.122 0.000 1.161 70 L CA 0.666 55.599 54.840 0.154 0.000 0.845 70 L CB 1.405 43.523 42.059 0.098 0.000 1.119 70 L HN 1.076 nan 8.230 nan 0.000 0.464 71 T N -1.797 112.833 114.554 0.127 0.000 3.084 71 T HA 0.431 4.782 4.350 0.000 0.000 0.270 71 T C 0.354 175.093 174.700 0.066 0.000 1.008 71 T CA 0.022 62.170 62.100 0.080 0.000 0.900 71 T CB 0.524 69.430 68.868 0.064 0.000 1.084 71 T HN 0.743 nan 8.240 nan 0.000 0.538 72 G N 1.863 110.708 108.800 0.077 0.000 2.547 72 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 72 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 72 G C -3.371 171.565 174.900 0.060 0.000 1.471 72 G CA -1.155 43.980 45.100 0.058 0.000 0.798 72 G HN 0.009 nan 8.290 nan 0.000 0.504 73 P HA 0.348 nan 4.420 nan 0.000 0.272 73 P C 0.097 177.419 177.300 0.037 0.000 1.230 73 P CA -0.212 62.908 63.100 0.034 0.000 0.788 73 P CB 1.344 33.056 31.700 0.019 0.000 0.949 74 V N 3.190 123.122 119.914 0.029 0.000 2.555 74 V HA 0.109 4.229 4.120 0.000 0.000 0.286 74 V C 1.006 177.105 176.094 0.008 0.000 1.044 74 V CA 0.148 62.465 62.300 0.028 0.000 1.026 74 V CB -0.204 31.630 31.823 0.019 0.000 0.981 74 V HN 0.482 nan 8.190 nan 0.000 0.480 75 R N 3.318 123.823 120.500 0.009 0.000 2.265 75 R HA 0.740 5.080 4.340 0.000 0.000 0.319 75 R C -0.175 176.108 176.300 -0.029 0.000 1.006 75 R CA 0.083 56.174 56.100 -0.014 0.000 0.880 75 R CB 1.452 31.746 30.300 -0.011 0.000 1.077 75 R HN 0.919 nan 8.270 nan 0.000 0.454 76 A N 1.413 124.194 122.820 -0.066 0.000 2.413 76 A HA 0.702 5.022 4.320 0.000 0.000 0.307 76 A C -0.398 177.083 177.584 -0.172 0.000 1.087 76 A CA -0.596 51.385 52.037 -0.093 0.000 0.750 76 A CB 1.438 20.377 19.000 -0.101 0.000 1.296 76 A HN 0.763 nan 8.150 nan 0.000 0.423 77 S N -0.125 115.476 115.700 -0.165 0.000 2.713 77 S HA 0.536 5.007 4.470 0.000 0.000 0.296 77 S C 0.167 174.583 174.600 -0.307 0.000 1.114 77 S CA -0.419 57.639 58.200 -0.236 0.000 0.997 77 S CB 0.451 63.598 63.200 -0.088 0.000 1.249 77 S HN 0.686 nan 8.310 nan 0.000 0.534 78 H N 0.780 119.847 119.070 -0.006 0.000 2.755 78 H HA 0.291 4.847 4.556 0.000 0.000 0.273 78 H C 0.093 175.418 175.328 -0.005 0.000 1.055 78 H CA 0.092 56.133 56.048 -0.010 0.000 1.191 78 H CB -0.052 29.704 29.762 -0.009 0.000 1.536 78 H HN 0.710 nan 8.280 nan 0.000 0.529 79 N N 0.105 118.857 118.700 0.087 0.000 2.538 79 N HA 0.094 4.834 4.740 0.000 0.000 0.291 79 N C 0.930 176.476 175.510 0.059 0.000 1.323 79 N CA 0.313 53.402 53.050 0.065 0.000 0.934 79 N CB 0.297 38.816 38.487 0.053 0.000 1.255 79 N HN 0.212 nan 8.380 nan 0.000 0.509 80 G N -0.239 108.594 108.800 0.056 0.000 2.198 80 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 80 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 80 G C -0.150 174.849 174.900 0.164 0.000 1.025 80 G CA 0.342 45.494 45.100 0.088 0.000 0.769 80 G HN 0.545 nan 8.290 nan 0.000 0.507 81 C N -0.891 118.466 119.300 0.096 0.000 2.562 81 C HA 1.025 5.485 4.460 0.000 0.000 0.332 81 C C 0.807 175.847 174.990 0.085 0.000 1.201 81 C CA 0.325 59.409 59.018 0.110 0.000 1.803 81 C CB 1.523 29.293 27.740 0.050 0.000 2.328 81 C HN 1.317 nan 8.230 nan 0.000 0.500 82 G N 0.011 108.874 108.800 0.106 0.000 2.673 82 G HA2 0.799 4.759 3.960 0.000 0.000 0.292 82 G HA3 0.799 4.759 3.960 0.000 0.000 0.292 82 G C -1.885 173.055 174.900 0.067 0.000 1.450 82 G CA 0.124 45.270 45.100 0.077 0.000 0.837 82 G HN 1.234 nan 8.290 nan 0.000 0.505 83 A N 0.632 123.482 122.820 0.050 0.000 2.515 83 A HA 0.970 5.290 4.320 0.000 0.000 0.298 83 A C -0.463 177.167 177.584 0.078 0.000 1.059 83 A CA -0.409 51.666 52.037 0.063 0.000 0.698 83 A CB 1.681 20.698 19.000 0.029 0.000 1.289 83 A HN 1.966 nan 8.150 nan 0.000 0.404 84 M N 0.936 120.614 119.600 0.129 0.000 2.471 84 M HA 0.708 5.188 4.480 0.000 0.000 0.284 84 M C -3.242 173.212 176.300 0.256 0.000 1.203 84 M CA -1.610 53.783 55.300 0.155 0.000 0.915 84 M CB 2.775 35.458 32.600 0.139 0.000 1.734 84 M HN 0.349 nan 8.290 nan 0.000 0.485 85 P HA 0.690 nan 4.420 nan 0.000 0.293 85 P C -1.733 175.769 177.300 0.337 0.000 1.291 85 P CA -0.191 63.043 63.100 0.223 0.000 0.867 85 P CB 1.302 33.069 31.700 0.111 0.000 1.074 86 F N -0.557 119.440 119.950 0.077 0.000 2.779 86 F HA 0.753 5.280 4.527 0.001 0.000 0.316 86 F C -1.570 174.259 175.800 0.048 0.000 1.164 86 F CA -1.395 56.644 58.000 0.065 0.000 0.924 86 F CB 1.537 40.589 39.000 0.087 0.000 1.348 86 F HN 0.356 nan 8.300 nan 0.000 0.467 87 R N 1.595 122.110 120.500 0.025 0.000 2.673 87 R HA 0.838 5.178 4.340 0.000 0.000 0.281 87 R C -2.424 173.905 176.300 0.048 0.000 0.991 87 R CA -0.797 55.239 56.100 -0.108 0.000 0.896 87 R CB 2.432 32.706 30.300 -0.043 0.000 1.201 87 R HN 0.748 nan 8.270 nan 0.000 0.457 88 V N 2.940 122.829 119.914 -0.041 0.000 2.555 88 V HA 0.384 4.505 4.120 0.000 0.000 0.302 88 V C -0.598 175.477 176.094 -0.032 0.000 1.038 88 V CA -0.725 61.586 62.300 0.019 0.000 0.887 88 V CB 1.842 33.672 31.823 0.011 0.000 0.991 88 V HN 0.815 nan 8.190 nan 0.000 0.434 89 E N 5.835 126.028 120.200 -0.012 0.000 2.149 89 E HA 0.465 4.816 4.350 0.000 0.000 0.255 89 E C -0.233 176.353 176.600 -0.024 0.000 0.888 89 E CA -0.412 55.976 56.400 -0.021 0.000 0.742 89 E CB 1.460 31.154 29.700 -0.009 0.000 1.164 89 E HN 0.682 nan 8.360 nan 0.000 0.422 90 M N 1.000 120.579 119.600 -0.035 0.000 2.357 90 M HA 0.646 5.126 4.480 0.000 0.000 0.232 90 M C -0.487 175.797 176.300 -0.026 0.000 0.819 90 M CA -0.748 54.533 55.300 -0.032 0.000 1.630 90 M CB 0.310 32.884 32.600 -0.044 0.000 1.242 90 M HN 0.264 nan 8.290 nan 0.000 0.838 97 C N -0.102 119.189 119.300 -0.015 0.000 2.351 97 C HA 0.974 5.434 4.460 0.000 0.000 0.359 97 C C 0.303 175.276 174.990 -0.029 0.000 1.193 97 C CA 0.131 59.138 59.018 -0.019 0.000 2.270 97 C CB 1.148 28.876 27.740 -0.019 0.000 2.369 97 C HN 0.736 nan 8.230 nan 0.000 0.553 98 A N 2.332 125.132 122.820 -0.033 0.000 2.435 98 A HA 0.831 5.151 4.320 0.000 0.000 0.304 98 A C -1.306 176.236 177.584 -0.069 0.000 1.064 98 A CA -0.515 51.494 52.037 -0.047 0.000 0.727 98 A CB 1.385 20.366 19.000 -0.032 0.000 1.284 98 A HN 1.505 nan 8.150 nan 0.000 0.415 99 L N 1.702 122.856 121.223 -0.116 0.000 2.406 99 L HA 0.529 4.869 4.340 0.000 0.000 0.272 99 L C -1.519 175.217 176.870 -0.224 0.000 0.980 99 L CA -0.245 54.493 54.840 -0.170 0.000 0.831 99 L CB 1.855 43.740 42.059 -0.290 0.000 1.253 99 L HN 0.650 nan 8.230 nan 0.000 0.406 100 D N 4.353 124.658 120.400 -0.158 0.000 2.225 100 D HA 0.579 5.220 4.640 0.000 0.000 0.248 100 D C -0.681 175.484 176.300 -0.224 0.000 1.096 100 D CA 0.119 54.006 54.000 -0.188 0.000 0.863 100 D CB 2.246 43.002 40.800 -0.074 0.000 1.156 100 D HN 0.307 nan 8.370 nan 0.000 0.450 101 V N 2.486 122.126 119.914 -0.456 0.000 3.049 101 V HA 0.489 4.609 4.120 0.000 0.000 0.309 101 V C -0.159 175.844 176.094 -0.152 0.000 1.148 101 V CA -0.842 61.255 62.300 -0.338 0.000 0.990 101 V CB 2.597 34.020 31.823 -0.667 0.000 1.039 101 V HN 0.390 nan 8.190 nan 0.000 0.430 102 I N 3.550 124.248 120.570 0.214 0.000 2.498 102 I HA 0.506 4.676 4.170 0.000 0.000 0.290 102 I C -1.026 175.373 176.117 0.469 0.000 1.032 102 I CA -0.479 61.008 61.300 0.312 0.000 1.073 102 I CB 1.956 40.065 38.000 0.182 0.000 1.251 102 I HN 0.309 nan 8.210 nan 0.000 0.426 103 L N 6.424 127.918 121.223 0.451 0.000 2.334 103 L HA 0.671 5.011 4.340 0.000 0.000 0.273 103 L C -0.827 176.176 176.870 0.222 0.000 1.013 103 L CA -1.033 54.024 54.840 0.361 0.000 0.816 103 L CB 2.297 44.525 42.059 0.281 0.000 1.278 103 L HN 0.235 nan 8.230 nan 0.000 0.431 104 V N 3.449 123.475 119.914 0.187 0.000 2.487 104 V HA 0.524 4.645 4.120 0.000 0.000 0.298 104 V C -0.135 175.974 176.094 0.025 0.000 1.028 104 V CA -0.385 61.978 62.300 0.105 0.000 0.860 104 V CB 1.829 33.730 31.823 0.130 0.000 0.991 104 V HN 0.713 nan 8.190 nan 0.000 0.427 105 M N 4.568 124.161 119.600 -0.013 0.000 2.530 105 M HA 0.643 5.124 4.480 0.000 0.000 0.307 105 M C -0.618 175.632 176.300 -0.083 0.000 1.161 105 M CA -0.626 54.587 55.300 -0.144 0.000 0.903 105 M CB 3.007 35.395 32.600 -0.353 0.000 1.711 105 M HN 0.588 nan 8.290 nan 0.000 0.451 106 R N 1.732 122.127 120.500 -0.174 0.000 2.437 106 R HA 0.678 5.018 4.340 0.000 0.000 0.310 106 R C -1.889 174.306 176.300 -0.174 0.000 0.955 106 R CA -0.315 55.759 56.100 -0.043 0.000 0.851 106 R CB 1.224 31.514 30.300 -0.017 0.000 1.161 106 R HN 0.516 nan 8.270 nan 0.000 0.446 107 F N 1.760 121.688 119.950 -0.037 0.000 2.450 107 F HA 0.289 4.816 4.527 0.000 0.000 0.328 107 F C 0.580 176.369 175.800 -0.018 0.000 1.068 107 F CA -0.356 57.624 58.000 -0.034 0.000 1.007 107 F CB 1.155 40.132 39.000 -0.038 0.000 1.251 107 F HN 0.630 nan 8.300 nan 0.000 0.492 108 D N -0.871 119.626 120.400 0.162 0.000 2.487 108 D HA 0.155 4.795 4.640 0.000 0.000 0.262 108 D C 0.682 177.017 176.300 0.059 0.000 1.130 108 D CA -0.580 53.461 54.000 0.067 0.000 1.038 108 D CB 0.223 41.032 40.800 0.016 0.000 1.142 108 D HN 0.530 nan 8.370 nan 0.000 0.575 109 E N -0.439 119.735 120.200 -0.044 0.000 2.463 109 E HA -0.252 4.098 4.350 0.000 0.000 0.201 109 E C 0.459 177.078 176.600 0.032 0.000 1.045 109 E CA 1.205 57.574 56.400 -0.051 0.000 0.872 109 E CB -0.759 28.861 29.700 -0.133 0.000 0.797 109 E HN 0.702 nan 8.360 nan 0.000 0.538 110 H N -0.493 118.612 119.070 0.058 0.000 2.549 110 H HA 0.284 4.840 4.556 0.000 0.000 0.279 110 H C 0.862 176.231 175.328 0.069 0.000 1.018 110 H CA -0.182 55.898 56.048 0.053 0.000 1.175 110 H CB 0.843 30.634 29.762 0.049 0.000 1.485 110 H HN 0.373 nan 8.280 nan 0.000 0.543 111 G N 1.563 110.487 108.800 0.206 0.000 2.153 111 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 111 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 111 G C 0.087 175.188 174.900 0.335 0.000 0.994 111 G CA -0.020 45.198 45.100 0.197 0.000 0.698 111 G HN 0.306 nan 8.290 nan 0.000 0.521 112 R N -0.634 120.032 120.500 0.277 0.000 2.589 112 R HA 0.644 4.984 4.340 0.000 0.000 0.293 112 R C 0.889 177.173 176.300 -0.026 0.000 0.963 112 R CA -1.013 55.186 56.100 0.165 0.000 0.905 112 R CB 1.187 31.560 30.300 0.122 0.000 1.144 112 R HN 0.262 nan 8.270 nan 0.000 0.459 113 I N 2.625 122.994 120.570 -0.335 0.000 2.742 113 I HA -0.174 3.996 4.170 0.000 0.000 0.287 113 I C 1.475 177.470 176.117 -0.203 0.000 1.186 113 I CA 0.588 61.520 61.300 -0.613 0.000 1.417 113 I CB 0.492 37.981 38.000 -0.850 0.000 1.377 113 I HN 0.712 nan 8.210 nan 0.000 0.556 114 Q N 4.511 124.202 119.800 -0.182 0.000 2.226 114 Q HA 0.012 4.352 4.340 0.000 0.000 0.199 114 Q C 0.386 176.372 176.000 -0.024 0.000 0.945 114 Q CA 0.950 56.723 55.803 -0.050 0.000 0.861 114 Q CB 0.603 29.323 28.738 -0.030 0.000 0.953 114 Q HN 0.868 nan 8.270 nan 0.000 0.490 115 T N -1.533 112.980 114.554 -0.068 0.000 2.894 115 T HA 0.576 4.927 4.350 0.000 0.000 0.309 115 T C -0.839 173.828 174.700 -0.056 0.000 1.208 115 T CA -0.914 61.172 62.100 -0.025 0.000 1.016 115 T CB 1.905 70.767 68.868 -0.011 0.000 1.192 115 T HN 0.107 nan 8.240 nan 0.000 0.491 116 M N 2.229 121.832 119.600 0.005 0.000 2.322 116 M HA 0.511 4.991 4.480 0.000 0.000 0.286 116 M C -2.284 174.032 176.300 0.028 0.000 1.111 116 M CA -0.364 54.939 55.300 0.005 0.000 0.941 116 M CB 2.153 34.802 32.600 0.080 0.000 1.671 116 M HN 0.859 nan 8.290 nan 0.000 0.470 117 Q N 2.648 122.462 119.800 0.025 0.000 2.330 117 Q HA 0.827 5.167 4.340 0.000 0.000 0.269 117 Q C -0.951 175.060 176.000 0.018 0.000 1.022 117 Q CA -0.331 55.447 55.803 -0.042 0.000 0.796 117 Q CB 2.262 30.875 28.738 -0.207 0.000 1.271 117 Q HN 0.719 nan 8.270 nan 0.000 0.450 118 A N 2.659 125.496 122.820 0.029 0.000 2.271 118 A HA 0.690 5.010 4.320 0.000 0.000 0.317 118 A C -1.428 176.216 177.584 0.101 0.000 1.245 118 A CA -0.474 51.727 52.037 0.274 0.000 0.857 118 A CB 0.341 19.657 19.000 0.526 0.000 1.175 118 A HN 0.657 nan 8.150 nan 0.000 0.512 119 Y N 3.665 124.159 120.300 0.322 0.000 2.331 119 Y HA 0.629 5.179 4.550 0.000 0.000 0.338 119 Y C 0.144 176.235 175.900 0.320 0.000 0.976 119 Y CA -0.081 58.137 58.100 0.198 0.000 1.137 119 Y CB 0.944 39.475 38.460 0.117 0.000 1.172 119 Y HN 0.811 nan 8.280 nan 0.000 0.478 120 W N 0.727 122.133 121.300 0.177 0.000 3.184 120 W HA 0.524 5.184 4.660 0.000 0.000 0.334 120 W C -1.806 174.758 176.519 0.075 0.000 1.022 120 W CA -0.757 56.647 57.345 0.098 0.000 1.035 120 W CB 0.350 29.840 29.460 0.049 0.000 1.446 120 W HN 0.627 nan 8.180 nan 0.000 0.551 121 S N -0.858 115.013 115.700 0.285 0.000 2.683 121 S HA 0.304 4.775 4.470 0.000 0.000 0.269 121 S C 0.298 175.061 174.600 0.273 0.000 1.165 121 S CA -0.177 58.084 58.200 0.103 0.000 0.840 121 S CB 2.016 65.186 63.200 -0.050 0.000 1.169 121 S HN 0.455 nan 8.310 nan 0.000 0.490 122 E N 1.186 121.489 120.200 0.172 0.000 2.147 122 E HA -0.164 4.187 4.350 0.000 0.000 0.199 122 E C 1.998 178.667 176.600 0.114 0.000 1.005 122 E CA 1.751 58.239 56.400 0.147 0.000 0.810 122 E CB -1.065 28.688 29.700 0.089 0.000 0.736 122 E HN 0.857 nan 8.360 nan 0.000 0.460 123 V N -0.794 119.177 119.914 0.096 0.000 2.828 123 V HA -0.207 3.914 4.120 0.000 0.000 0.260 123 V C 0.804 176.947 176.094 0.082 0.000 1.101 123 V CA 2.022 64.367 62.300 0.074 0.000 1.123 123 V CB -0.707 31.153 31.823 0.061 0.000 0.704 123 V HN 0.171 nan 8.190 nan 0.000 0.493 124 N N -0.119 118.653 118.700 0.120 0.000 2.214 124 N HA 0.412 5.152 4.740 0.000 0.000 0.214 124 N C -0.028 175.522 175.510 0.066 0.000 1.132 124 N CA -0.153 52.956 53.050 0.099 0.000 0.856 124 N CB 0.640 39.214 38.487 0.145 0.000 1.020 124 N HN 0.449 nan 8.380 nan 0.000 0.509 125 L N 0.411 121.678 121.223 0.074 0.000 2.357 125 L HA 0.454 4.794 4.340 0.000 0.000 0.273 125 L C -0.274 176.609 176.870 0.023 0.000 1.080 125 L CA -0.116 54.749 54.840 0.041 0.000 0.803 125 L CB 1.284 43.382 42.059 0.066 0.000 1.174 125 L HN 0.042 nan 8.230 nan 0.000 0.443 126 S N 1.681 117.384 115.700 0.004 0.000 2.720 126 S HA 0.847 5.317 4.470 0.000 0.000 0.287 126 S C -1.248 173.351 174.600 -0.002 0.000 1.168 126 S CA -0.464 57.738 58.200 0.003 0.000 0.832 126 S CB 2.382 65.580 63.200 -0.003 0.000 1.166 126 S HN 0.539 nan 8.310 nan 0.000 0.493 127 V N -0.963 118.951 119.914 -0.001 0.000 3.143 127 V HA 0.868 4.988 4.120 0.000 0.000 0.264 127 V C -1.446 174.648 176.094 -0.000 0.000 1.874 127 V CA 0.364 62.663 62.300 -0.002 0.000 0.968 127 V CB 1.107 32.930 31.823 0.000 0.000 1.351 127 V HN 1.717 nan 8.190 nan 0.000 0.459 128 R N 0.000 120.500 120.500 -0.001 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 nan 56.100 nan 0.000 0.921 128 R CB 0.000 nan 30.300 nan 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535