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 3ipt_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARSIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG 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 0.000 175.475 175.510 -0.059 0.000 1.280 2 N CA 0.000 53.014 53.050 -0.059 0.000 0.885 2 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 3 L N 2.241 123.435 121.223 -0.048 0.000 2.534 3 L HA 0.223 4.558 4.340 -0.009 0.000 0.271 3 L C -1.874 174.970 176.870 -0.044 0.000 1.178 3 L CA -0.858 53.964 54.840 -0.030 0.000 0.907 3 L CB 0.190 42.243 42.059 -0.010 0.000 1.164 3 L HN 0.325 nan 8.230 nan 0.000 0.482 4 P HA 0.023 nan 4.420 nan 0.000 0.265 4 P C -0.266 176.960 177.300 -0.122 0.000 1.193 4 P CA -0.167 62.845 63.100 -0.147 0.000 0.765 4 P CB 0.459 31.965 31.700 -0.324 0.000 0.823 5 T N -0.213 114.280 114.554 -0.102 0.000 2.766 5 T HA 0.300 4.644 4.350 -0.009 0.000 0.295 5 T C 1.508 176.125 174.700 -0.139 0.000 1.024 5 T CA -0.043 62.014 62.100 -0.073 0.000 1.018 5 T CB 0.375 69.219 68.868 -0.040 0.000 1.002 5 T HN 0.321 nan 8.240 nan 0.000 0.532 6 A N 0.552 123.263 122.820 -0.181 0.000 1.892 6 A HA -0.184 4.130 4.320 -0.009 0.000 0.218 6 A C 2.504 179.985 177.584 -0.170 0.000 1.188 6 A CA 2.049 53.927 52.037 -0.266 0.000 0.631 6 A CB -1.189 17.539 19.000 -0.453 0.000 0.822 6 A HN 0.936 nan 8.150 nan 0.000 0.447 7 Q N -0.859 118.870 119.800 -0.119 0.000 2.119 7 Q HA -0.182 4.152 4.340 -0.009 0.000 0.201 7 Q C 2.029 177.958 176.000 -0.118 0.000 0.972 7 Q CA 1.438 57.184 55.803 -0.096 0.000 0.847 7 Q CB -0.198 28.502 28.738 -0.063 0.000 0.903 7 Q HN 0.782 nan 8.270 nan 0.000 0.433 8 E N 0.095 120.212 120.200 -0.137 0.000 2.070 8 E HA -0.196 4.149 4.350 -0.009 0.000 0.197 8 E C 2.105 178.541 176.600 -0.274 0.000 1.004 8 E CA 1.492 57.782 56.400 -0.182 0.000 0.805 8 E CB -0.063 29.529 29.700 -0.181 0.000 0.744 8 E HN 0.124 nan 8.360 nan 0.000 0.451 9 V N 1.507 121.234 119.914 -0.312 0.000 2.287 9 V HA -0.322 3.792 4.120 -0.009 0.000 0.248 9 V C 2.328 178.294 176.094 -0.212 0.000 1.053 9 V CA 1.992 64.062 62.300 -0.384 0.000 1.027 9 V CB -0.590 31.081 31.823 -0.252 0.000 0.646 9 V HN 0.299 nan 8.190 nan 0.000 0.447 10 Q N -0.050 119.666 119.800 -0.140 0.000 2.096 10 Q HA -0.172 4.162 4.340 -0.009 0.000 0.204 10 Q C 2.405 178.356 176.000 -0.081 0.000 0.982 10 Q CA 1.749 57.502 55.803 -0.083 0.000 0.850 10 Q CB -0.605 28.092 28.738 -0.068 0.000 0.901 10 Q HN 0.734 nan 8.270 nan 0.000 0.422 11 G N 1.063 109.802 108.800 -0.103 0.000 2.418 11 G HA2 -0.224 3.731 3.960 -0.009 0.000 0.217 11 G HA3 -0.224 3.731 3.960 -0.009 0.000 0.217 11 G C 1.424 176.271 174.900 -0.089 0.000 1.158 11 G CA 0.586 45.633 45.100 -0.088 0.000 0.771 11 G HN 0.169 nan 8.290 nan 0.000 0.545 12 L N -0.239 120.898 121.223 -0.144 0.000 2.056 12 L HA 0.027 4.361 4.340 -0.009 0.000 0.207 12 L C 3.098 179.980 176.870 0.019 0.000 1.078 12 L CA 0.839 55.621 54.840 -0.096 0.000 0.749 12 L CB -0.273 41.614 42.059 -0.286 0.000 0.901 12 L HN 0.210 nan 8.230 nan 0.000 0.433 13 M N -0.793 118.832 119.600 0.041 0.000 2.175 13 M HA -0.135 4.340 4.480 -0.009 0.000 0.264 13 M C 2.517 178.809 176.300 -0.013 0.000 1.063 13 M CA 1.652 57.002 55.300 0.084 0.000 1.119 13 M CB -0.485 32.178 32.600 0.104 0.000 1.377 13 M HN 0.307 nan 8.290 nan 0.000 0.415 14 A N 0.377 123.181 122.820 -0.027 0.000 1.969 14 A HA -0.181 4.134 4.320 -0.009 0.000 0.218 14 A C 2.157 179.709 177.584 -0.052 0.000 1.169 14 A CA 1.694 53.705 52.037 -0.044 0.000 0.635 14 A CB -0.700 18.280 19.000 -0.033 0.000 0.810 14 A HN 0.472 nan 8.150 nan 0.000 0.445 15 R N 0.476 120.950 120.500 -0.044 0.000 2.115 15 R HA -0.127 4.208 4.340 -0.009 0.000 0.230 15 R C 2.378 178.644 176.300 -0.057 0.000 1.111 15 R CA 1.876 57.949 56.100 -0.044 0.000 0.976 15 R CB -0.304 29.974 30.300 -0.037 0.000 0.870 15 R HN 0.634 nan 8.270 nan 0.000 0.445 16 S N 0.246 115.909 115.700 -0.061 0.000 2.399 16 S HA -0.105 4.359 4.470 -0.009 0.000 0.231 16 S C 1.947 176.473 174.600 -0.124 0.000 1.022 16 S CA 0.928 59.076 58.200 -0.087 0.000 0.983 16 S CB -0.206 62.941 63.200 -0.087 0.000 0.803 16 S HN 0.246 nan 8.310 nan 0.000 0.480 17 I N 1.897 122.374 120.570 -0.155 0.000 2.406 17 I HA 0.010 4.175 4.170 -0.009 0.000 0.249 17 I C 2.781 178.836 176.117 -0.104 0.000 1.122 17 I CA 0.895 62.076 61.300 -0.199 0.000 1.431 17 I CB -1.326 36.534 38.000 -0.232 0.000 1.087 17 I HN 0.296 nan 8.210 nan 0.000 0.424 18 E N 1.100 121.255 120.200 -0.075 0.000 2.049 18 E HA -0.211 4.134 4.350 -0.009 0.000 0.198 18 E C 2.391 178.963 176.600 -0.047 0.000 1.007 18 E CA 1.335 57.706 56.400 -0.048 0.000 0.809 18 E CB -0.403 29.273 29.700 -0.040 0.000 0.749 18 E HN 0.444 nan 8.360 nan 0.000 0.450 19 L N 0.180 121.366 121.223 -0.061 0.000 2.056 19 L HA -0.158 4.177 4.340 -0.009 0.000 0.207 19 L C 2.620 179.446 176.870 -0.074 0.000 1.078 19 L CA 0.686 55.487 54.840 -0.065 0.000 0.749 19 L CB -0.668 41.343 42.059 -0.080 0.000 0.901 19 L HN -0.007 nan 8.230 nan 0.000 0.433 20 V N 0.539 120.403 119.914 -0.084 0.000 2.278 20 V HA -0.376 3.738 4.120 -0.009 0.000 0.251 20 V C 2.257 178.350 176.094 -0.001 0.000 1.062 20 V CA 2.400 64.679 62.300 -0.034 0.000 1.038 20 V CB -0.601 31.230 31.823 0.014 0.000 0.646 20 V HN 0.528 nan 8.190 nan 0.000 0.447 21 D N 0.114 120.508 120.400 -0.011 0.000 2.144 21 D HA -0.140 4.495 4.640 -0.009 0.000 0.200 21 D C 1.911 178.213 176.300 0.003 0.000 0.978 21 D CA 1.608 55.612 54.000 0.006 0.000 0.833 21 D CB -0.026 40.774 40.800 0.001 0.000 0.961 21 D HN 0.413 nan 8.370 nan 0.000 0.470 22 V N -3.353 116.556 119.914 -0.008 0.000 3.129 22 V HA 0.382 4.497 4.120 -0.009 0.000 0.259 22 V C 1.620 177.710 176.094 -0.006 0.000 1.116 22 V CA 0.792 63.088 62.300 -0.007 0.000 1.127 22 V CB -0.370 31.446 31.823 -0.012 0.000 0.742 22 V HN 0.319 nan 8.190 nan 0.000 0.474 23 G N 0.750 109.543 108.800 -0.010 0.000 2.140 23 G HA2 -0.231 3.723 3.960 -0.009 0.000 0.211 23 G HA3 -0.231 3.723 3.960 -0.009 0.000 0.211 23 G C -0.132 174.759 174.900 -0.014 0.000 1.013 23 G CA 0.220 45.318 45.100 -0.003 0.000 0.705 23 G HN 0.681 nan 8.290 nan 0.000 0.508 24 D N 0.466 120.846 120.400 -0.032 0.000 2.435 24 D HA 0.381 5.016 4.640 -0.009 0.000 0.230 24 D C 1.721 177.992 176.300 -0.048 0.000 1.215 24 D CA -0.510 53.471 54.000 -0.032 0.000 0.947 24 D CB -0.176 40.607 40.800 -0.029 0.000 1.048 24 D HN 0.315 nan 8.370 nan 0.000 0.512 25 I N 2.314 122.867 120.570 -0.027 0.000 2.142 25 I HA -0.281 3.883 4.170 -0.009 0.000 0.240 25 I C 2.114 178.217 176.117 -0.024 0.000 1.078 25 I CA 0.961 62.245 61.300 -0.026 0.000 1.343 25 I CB 0.011 38.027 38.000 0.026 0.000 1.046 25 I HN 0.382 nan 8.210 nan 0.000 0.405 26 E N 0.848 121.047 120.200 -0.003 0.000 2.086 26 E HA -0.330 4.015 4.350 -0.009 0.000 0.205 26 E C 2.240 178.839 176.600 -0.002 0.000 1.027 26 E CA 1.868 58.271 56.400 0.005 0.000 0.830 26 E CB -0.349 29.355 29.700 0.007 0.000 0.751 26 E HN 0.576 nan 8.360 nan 0.000 0.456 27 A N 0.641 123.450 122.820 -0.017 0.000 1.898 27 A HA -0.159 4.155 4.320 -0.009 0.000 0.216 27 A C 2.206 179.774 177.584 -0.027 0.000 1.181 27 A CA 1.145 53.170 52.037 -0.019 0.000 0.620 27 A CB -0.571 18.413 19.000 -0.026 0.000 0.819 27 A HN 0.160 nan 8.150 nan 0.000 0.442 28 I N -0.382 120.142 120.570 -0.076 0.000 2.099 28 I HA -0.261 3.904 4.170 -0.009 0.000 0.239 28 I C 2.394 178.533 176.117 0.035 0.000 1.066 28 I CA 1.549 62.775 61.300 -0.123 0.000 1.324 28 I CB -0.371 37.377 38.000 -0.420 0.000 1.037 28 I HN 0.166 nan 8.210 nan 0.000 0.401 29 V N 0.243 120.170 119.914 0.022 0.000 2.380 29 V HA -0.335 3.779 4.120 -0.009 0.000 0.251 29 V C 2.408 178.609 176.094 0.180 0.000 1.063 29 V CA 2.088 64.467 62.300 0.131 0.000 1.055 29 V CB -0.751 31.118 31.823 0.077 0.000 0.657 29 V HN 0.476 nan 8.190 nan 0.000 0.455 30 Q N -0.413 119.446 119.800 0.097 0.000 2.226 30 Q HA -0.137 4.198 4.340 -0.009 0.000 0.204 30 Q C 1.986 178.032 176.000 0.077 0.000 0.975 30 Q CA 1.676 57.526 55.803 0.078 0.000 0.866 30 Q CB -0.410 28.351 28.738 0.037 0.000 0.915 30 Q HN 0.606 nan 8.270 nan 0.000 0.440 31 M N -0.717 118.921 119.600 0.064 0.000 2.557 31 M HA -0.054 4.421 4.480 -0.009 0.000 0.259 31 M C -0.410 175.812 176.300 -0.129 0.000 1.086 31 M CA 0.446 55.726 55.300 -0.034 0.000 1.096 31 M CB 0.201 32.739 32.600 -0.104 0.000 1.424 31 M HN 0.066 nan 8.290 nan 0.000 0.488 32 Y N -0.040 120.270 120.300 0.018 0.000 2.352 32 Y HA 0.473 5.017 4.550 -0.010 0.000 0.326 32 Y C 0.676 176.591 175.900 0.025 0.000 1.166 32 Y CA -1.302 56.803 58.100 0.009 0.000 1.182 32 Y CB 0.676 39.147 38.460 0.018 0.000 1.216 32 Y HN 0.025 nan 8.280 nan 0.000 0.474 33 A N 2.204 125.117 122.820 0.155 0.000 2.547 33 A HA -0.066 4.248 4.320 -0.009 0.000 0.233 33 A C 1.415 179.081 177.584 0.138 0.000 1.067 33 A CA 0.305 52.420 52.037 0.131 0.000 0.763 33 A CB -0.020 19.046 19.000 0.109 0.000 1.007 33 A HN 0.948 nan 8.150 nan 0.000 0.506 34 D N 0.973 121.431 120.400 0.096 0.000 2.149 34 D HA -0.202 4.432 4.640 -0.009 0.000 0.198 34 D C 0.175 176.522 176.300 0.079 0.000 0.990 34 D CA 1.544 55.591 54.000 0.078 0.000 0.839 34 D CB -0.209 40.622 40.800 0.052 0.000 0.948 34 D HN 0.663 nan 8.370 nan 0.000 0.460 35 D N 0.534 120.985 120.400 0.084 0.000 2.643 35 D HA 0.338 4.973 4.640 -0.009 0.000 0.244 35 D C 0.309 176.672 176.300 0.106 0.000 1.257 35 D CA -0.632 53.421 54.000 0.089 0.000 0.831 35 D CB -0.065 40.780 40.800 0.075 0.000 1.043 35 D HN 0.268 nan 8.370 nan 0.000 0.488 36 A N 0.755 123.641 122.820 0.110 0.000 2.448 36 A HA 0.484 4.798 4.320 -0.009 0.000 0.239 36 A C 0.743 178.355 177.584 0.047 0.000 1.080 36 A CA 0.110 52.215 52.037 0.114 0.000 0.779 36 A CB 0.059 19.196 19.000 0.229 0.000 1.026 36 A HN 0.408 nan 8.150 nan 0.000 0.499 37 T N -1.363 113.196 114.554 0.008 0.000 2.829 37 T HA 0.638 4.983 4.350 -0.009 0.000 0.280 37 T C -0.720 173.902 174.700 -0.130 0.000 0.999 37 T CA -0.689 61.322 62.100 -0.147 0.000 0.983 37 T CB 1.257 70.050 68.868 -0.126 0.000 0.968 37 T HN 0.717 nan 8.240 nan 0.000 0.446 38 V N 2.637 122.409 119.914 -0.236 0.000 2.638 38 V HA 0.471 4.586 4.120 -0.009 0.000 0.306 38 V C -0.568 175.382 176.094 -0.240 0.000 1.052 38 V CA -0.870 61.310 62.300 -0.200 0.000 0.885 38 V CB 1.952 33.588 31.823 -0.311 0.000 0.999 38 V HN 1.014 nan 8.190 nan 0.000 0.424 39 E N 3.838 123.945 120.200 -0.155 0.000 2.114 39 E HA 0.466 4.811 4.350 -0.009 0.000 0.266 39 E C -0.880 175.635 176.600 -0.141 0.000 0.896 39 E CA -0.474 55.831 56.400 -0.158 0.000 0.750 39 E CB 1.430 31.081 29.700 -0.082 0.000 1.121 39 E HN 0.508 nan 8.360 nan 0.000 0.413 40 N N 4.072 122.656 118.700 -0.194 0.000 2.629 40 N HA 0.208 4.943 4.740 -0.009 0.000 0.277 40 N C -2.881 172.621 175.510 -0.013 0.000 1.188 40 N CA -1.783 51.210 53.050 -0.095 0.000 0.835 40 N CB 1.407 39.709 38.487 -0.309 0.000 1.420 40 N HN 0.189 nan 8.380 nan 0.000 0.542 41 P HA 0.241 nan 4.420 nan 0.000 0.277 41 P C -0.220 176.892 177.300 -0.312 0.000 1.240 41 P CA -0.436 62.431 63.100 -0.389 0.000 0.798 41 P CB 0.642 31.631 31.700 -1.186 0.000 0.979 42 F N 1.756 121.424 119.950 -0.470 0.000 2.612 42 F HA 0.259 4.781 4.527 -0.009 0.000 0.389 42 F C 1.484 177.051 175.800 -0.389 0.000 1.055 42 F CA 2.253 59.960 58.000 -0.488 0.000 1.232 42 F CB -0.359 38.123 39.000 -0.863 0.000 1.044 42 F HN 0.739 nan 8.300 nan 0.000 0.560 43 G N 3.297 111.595 108.800 -0.837 0.000 2.316 43 G HA2 -0.203 3.752 3.960 -0.009 0.000 0.203 43 G HA3 -0.203 3.752 3.960 -0.009 0.000 0.203 43 G C 0.029 174.692 174.900 -0.394 0.000 0.999 43 G CA -0.053 44.677 45.100 -0.616 0.000 0.649 43 G HN 0.707 nan 8.290 nan 0.000 0.489 44 Q N 1.333 120.932 119.800 -0.336 0.000 2.199 44 Q HA 0.646 4.980 4.340 -0.009 0.000 0.232 44 Q C -2.258 173.621 176.000 -0.202 0.000 0.969 44 Q CA -1.659 54.007 55.803 -0.228 0.000 0.925 44 Q CB 0.801 29.425 28.738 -0.190 0.000 1.198 44 Q HN 0.245 nan 8.270 nan 0.000 0.494 45 P HA 0.175 nan 4.420 nan 0.000 0.269 45 P C -2.484 174.741 177.300 -0.125 0.000 1.209 45 P CA -0.783 62.252 63.100 -0.108 0.000 0.776 45 P CB 0.039 31.703 31.700 -0.059 0.000 0.876 46 P HA 0.375 nan 4.420 nan 0.000 0.278 46 P C -0.665 176.468 177.300 -0.278 0.000 1.258 46 P CA -0.419 62.534 63.100 -0.245 0.000 0.811 46 P CB 0.500 31.996 31.700 -0.341 0.000 1.063 47 I N -1.867 118.483 120.570 -0.367 0.000 2.474 47 I HA 0.584 4.749 4.170 -0.009 0.000 0.294 47 I C -0.733 175.132 176.117 -0.420 0.000 1.005 47 I CA -0.840 60.295 61.300 -0.275 0.000 1.113 47 I CB 1.719 39.616 38.000 -0.172 0.000 1.289 47 I HN 0.234 nan 8.210 nan 0.000 0.436 48 H N 3.324 122.363 119.070 -0.051 0.000 2.489 48 H HA 0.823 5.379 4.556 -0.000 0.000 0.343 48 H C 0.230 175.542 175.328 -0.027 0.000 1.086 48 H CA 0.079 56.106 56.048 -0.036 0.000 1.198 48 H CB 1.920 31.670 29.762 -0.021 0.000 1.490 48 H HN 1.186 nan 8.280 nan 0.000 0.504 49 G N 1.470 110.316 108.800 0.078 0.000 2.712 49 G HA2 -0.201 3.753 3.960 -0.009 0.000 0.686 49 G HA3 -0.201 3.753 3.960 -0.009 0.000 0.686 49 G C 0.500 175.415 174.900 0.025 0.000 1.181 49 G CA -0.617 44.522 45.100 0.066 0.000 0.762 49 G HN 0.695 nan 8.290 nan 0.000 0.641 50 R N -0.024 120.499 120.500 0.039 0.000 2.139 50 R HA -0.120 4.214 4.340 -0.009 0.000 0.243 50 R C 2.393 178.713 176.300 0.034 0.000 1.145 50 R CA 1.771 57.891 56.100 0.035 0.000 0.976 50 R CB -0.083 30.253 30.300 0.061 0.000 0.866 50 R HN 0.645 nan 8.270 nan 0.000 0.449 51 E N 0.838 121.060 120.200 0.037 0.000 2.072 51 E HA -0.198 4.147 4.350 -0.009 0.000 0.191 51 E C 1.750 178.374 176.600 0.041 0.000 0.985 51 E CA 1.315 57.739 56.400 0.039 0.000 0.801 51 E CB 0.148 29.869 29.700 0.035 0.000 0.750 51 E HN 0.438 nan 8.360 nan 0.000 0.452 52 Q N -0.226 119.594 119.800 0.032 0.000 2.297 52 Q HA -0.019 4.316 4.340 -0.009 0.000 0.204 52 Q C 2.225 178.242 176.000 0.030 0.000 0.962 52 Q CA 0.599 56.422 55.803 0.033 0.000 0.879 52 Q CB 0.170 28.923 28.738 0.025 0.000 0.947 52 Q HN 0.343 nan 8.270 nan 0.000 0.462 53 I N 0.073 120.641 120.570 -0.002 0.000 2.584 53 I HA -0.145 4.019 4.170 -0.009 0.000 0.255 53 I C 2.280 178.500 176.117 0.172 0.000 1.145 53 I CA 0.459 61.744 61.300 -0.025 0.000 1.462 53 I CB -0.174 37.706 38.000 -0.199 0.000 1.102 53 I HN 0.104 nan 8.210 nan 0.000 0.433 54 A N 0.935 123.839 122.820 0.141 0.000 1.908 54 A HA -0.193 4.121 4.320 -0.009 0.000 0.218 54 A C 2.513 180.191 177.584 0.155 0.000 1.181 54 A CA 1.971 54.112 52.037 0.172 0.000 0.627 54 A CB -0.709 18.349 19.000 0.097 0.000 0.818 54 A HN 0.420 nan 8.150 nan 0.000 0.445 55 A N -1.230 121.652 122.820 0.104 0.000 1.897 55 A HA 0.049 4.363 4.320 -0.009 0.000 0.215 55 A C 2.005 179.614 177.584 0.041 0.000 1.181 55 A CA 1.411 53.486 52.037 0.064 0.000 0.620 55 A CB -0.728 18.302 19.000 0.049 0.000 0.821 55 A HN 0.670 nan 8.150 nan 0.000 0.443 56 F N -0.159 119.742 119.950 -0.082 0.000 2.043 56 F HA -0.294 4.228 4.527 -0.009 0.000 0.297 56 F C 2.130 177.805 175.800 -0.209 0.000 1.118 56 F CA 2.220 60.104 58.000 -0.193 0.000 1.202 56 F CB -0.609 38.178 39.000 -0.355 0.000 0.965 56 F HN 0.310 nan 8.300 nan 0.000 0.482 57 Y N 0.433 120.763 120.300 0.050 0.000 2.293 57 Y HA -0.111 4.434 4.550 -0.010 0.000 0.291 57 Y C 2.600 178.432 175.900 -0.113 0.000 1.137 57 Y CA 1.578 59.650 58.100 -0.048 0.000 1.202 57 Y CB -0.692 37.825 38.460 0.095 0.000 0.990 57 Y HN 0.024 nan 8.280 nan 0.000 0.537 58 R N -0.449 120.090 120.500 0.065 0.000 2.075 58 R HA -0.210 4.125 4.340 -0.009 0.000 0.232 58 R C 2.151 178.418 176.300 -0.055 0.000 1.126 58 R CA 1.568 57.677 56.100 0.016 0.000 0.963 58 R CB -0.353 29.961 30.300 0.023 0.000 0.858 58 R HN 0.262 nan 8.270 nan 0.000 0.435 59 Q N 0.035 119.759 119.800 -0.126 0.000 2.119 59 Q HA -0.056 4.278 4.340 -0.009 0.000 0.201 59 Q C 1.836 177.710 176.000 -0.210 0.000 0.972 59 Q CA 1.832 57.543 55.803 -0.153 0.000 0.847 59 Q CB -0.222 28.409 28.738 -0.178 0.000 0.903 59 Q HN 0.381 nan 8.270 nan 0.000 0.433 60 G N -0.675 107.919 108.800 -0.344 0.000 2.459 60 G HA2 0.169 4.124 3.960 -0.009 0.000 0.213 60 G HA3 0.169 4.124 3.960 -0.009 0.000 0.213 60 G C 0.388 175.188 174.900 -0.167 0.000 1.155 60 G CA 0.061 44.939 45.100 -0.370 0.000 0.811 60 G HN 0.251 nan 8.290 nan 0.000 0.534 66 V N 4.588 124.511 119.914 0.014 0.000 2.686 66 V HA 0.583 4.698 4.120 -0.009 0.000 0.306 66 V C -0.530 175.579 176.094 0.025 0.000 1.065 66 V CA -0.827 61.483 62.300 0.016 0.000 0.894 66 V CB 2.027 33.859 31.823 0.015 0.000 1.004 66 V HN 0.636 nan 8.190 nan 0.000 0.424 67 R N 2.426 122.944 120.500 0.029 0.000 2.803 67 R HA 0.925 5.259 4.340 -0.009 0.000 0.276 67 R C -0.774 175.562 176.300 0.060 0.000 0.978 67 R CA -0.672 55.450 56.100 0.036 0.000 0.939 67 R CB 2.494 32.812 30.300 0.030 0.000 1.179 67 R HN 0.808 nan 8.270 nan 0.000 0.472 68 A N 0.955 123.816 122.820 0.068 0.000 2.515 68 A HA 0.723 5.038 4.320 -0.009 0.000 0.298 68 A C -1.092 176.548 177.584 0.094 0.000 1.059 68 A CA -0.731 51.380 52.037 0.124 0.000 0.698 68 A CB 1.305 20.382 19.000 0.128 0.000 1.289 68 A HN 0.952 nan 8.150 nan 0.000 0.404 69 C N 0.684 120.070 119.300 0.143 0.000 3.006 69 C HA 0.683 5.138 4.460 -0.009 0.000 0.359 69 C C -0.537 174.547 174.990 0.157 0.000 1.103 69 C CA -0.977 58.100 59.018 0.099 0.000 1.286 69 C CB -0.404 27.378 27.740 0.070 0.000 1.694 69 C HN 0.963 nan 8.230 nan 0.000 0.511 70 L N 3.038 124.327 121.223 0.110 0.000 2.525 70 L HA 0.244 4.579 4.340 -0.009 0.000 0.278 70 L C 1.644 178.583 176.870 0.115 0.000 1.218 70 L CA 1.016 55.937 54.840 0.136 0.000 0.878 70 L CB 1.011 43.111 42.059 0.069 0.000 1.127 70 L HN 1.037 nan 8.230 nan 0.000 0.492 71 T N -1.520 113.110 114.554 0.127 0.000 3.129 71 T HA 0.476 4.821 4.350 -0.009 0.000 0.267 71 T C 0.400 175.134 174.700 0.056 0.000 1.018 71 T CA 0.075 62.221 62.100 0.076 0.000 0.903 71 T CB 0.467 69.371 68.868 0.061 0.000 1.067 71 T HN 0.801 nan 8.240 nan 0.000 0.549 72 G N 1.631 110.468 108.800 0.062 0.000 2.441 72 G HA2 0.555 4.509 3.960 -0.009 0.000 0.294 72 G HA3 0.555 4.509 3.960 -0.009 0.000 0.294 72 G C -3.328 171.598 174.900 0.044 0.000 1.393 72 G CA -1.061 44.065 45.100 0.043 0.000 0.796 72 G HN 0.032 nan 8.290 nan 0.000 0.494 73 P HA 0.424 nan 4.420 nan 0.000 0.276 73 P C -0.050 177.266 177.300 0.026 0.000 1.244 73 P CA -0.299 62.814 63.100 0.022 0.000 0.801 73 P CB 1.451 33.157 31.700 0.010 0.000 1.006 74 V N 3.165 123.090 119.914 0.018 0.000 2.508 74 V HA 0.090 4.204 4.120 -0.009 0.000 0.281 74 V C 0.966 177.064 176.094 0.006 0.000 1.041 74 V CA 0.107 62.420 62.300 0.021 0.000 1.016 74 V CB -0.289 31.540 31.823 0.010 0.000 0.984 74 V HN 0.457 nan 8.190 nan 0.000 0.478 75 R N 3.745 124.251 120.500 0.011 0.000 2.221 75 R HA 0.665 5.000 4.340 -0.009 0.000 0.327 75 R C -0.074 176.217 176.300 -0.015 0.000 1.033 75 R CA 0.133 56.230 56.100 -0.005 0.000 0.887 75 R CB 1.176 31.474 30.300 -0.002 0.000 1.057 75 R HN 0.879 nan 8.270 nan 0.000 0.455 76 A N 1.768 124.558 122.820 -0.049 0.000 2.365 76 A HA 0.643 4.958 4.320 -0.009 0.000 0.318 76 A C -0.179 177.331 177.584 -0.124 0.000 1.091 76 A CA -0.630 51.360 52.037 -0.079 0.000 0.763 76 A CB 1.258 20.180 19.000 -0.131 0.000 1.248 76 A HN 0.755 nan 8.150 nan 0.000 0.442 77 S N 0.623 116.258 115.700 -0.109 0.000 2.719 77 S HA 0.457 4.922 4.470 -0.009 0.000 0.285 77 S C 0.165 174.618 174.600 -0.246 0.000 1.137 77 S CA -0.443 57.695 58.200 -0.105 0.000 1.012 77 S CB 0.469 63.669 63.200 -0.001 0.000 1.134 77 S HN 0.686 nan 8.310 nan 0.000 0.544 78 H N 0.661 119.732 119.070 0.002 0.000 2.505 78 H HA 0.294 4.844 4.556 -0.009 0.000 0.286 78 H C 0.089 175.418 175.328 0.002 0.000 1.072 78 H CA 0.170 56.216 56.048 -0.004 0.000 1.141 78 H CB -0.417 29.342 29.762 -0.006 0.000 1.550 78 H HN 0.842 nan 8.280 nan 0.000 0.547 79 N N -1.271 117.479 118.700 0.084 0.000 2.433 79 N HA 0.207 4.941 4.740 -0.009 0.000 0.270 79 N C 0.776 176.321 175.510 0.059 0.000 1.354 79 N CA 0.085 53.175 53.050 0.068 0.000 0.889 79 N CB 1.203 39.727 38.487 0.062 0.000 1.285 79 N HN 0.065 nan 8.380 nan 0.000 0.503 80 G N -0.098 108.730 108.800 0.045 0.000 2.136 80 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.242 80 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.242 80 G C -0.092 174.922 174.900 0.191 0.000 0.989 80 G CA 0.093 45.244 45.100 0.084 0.000 0.682 80 G HN 0.479 nan 8.290 nan 0.000 0.522 81 C N -0.800 118.573 119.300 0.122 0.000 2.719 81 C HA 1.044 5.499 4.460 -0.009 0.000 0.327 81 C C 0.748 175.803 174.990 0.109 0.000 1.238 81 C CA 0.240 59.344 59.018 0.144 0.000 1.727 81 C CB 1.513 29.298 27.740 0.075 0.000 2.256 81 C HN 1.418 nan 8.230 nan 0.000 0.489 82 G N -0.157 108.718 108.800 0.125 0.000 2.601 82 G HA2 0.796 4.750 3.960 -0.009 0.000 0.291 82 G HA3 0.796 4.750 3.960 -0.009 0.000 0.291 82 G C -1.910 173.039 174.900 0.082 0.000 1.456 82 G CA 0.121 45.271 45.100 0.083 0.000 0.804 82 G HN 1.219 nan 8.290 nan 0.000 0.499 83 A N 0.280 123.135 122.820 0.058 0.000 2.454 83 A HA 0.973 5.287 4.320 -0.009 0.000 0.302 83 A C -0.307 177.327 177.584 0.083 0.000 1.079 83 A CA -0.477 51.601 52.037 0.068 0.000 0.731 83 A CB 1.624 20.635 19.000 0.020 0.000 1.299 83 A HN 1.836 nan 8.150 nan 0.000 0.413 84 M N 0.688 120.372 119.600 0.140 0.000 2.520 84 M HA 0.742 5.217 4.480 -0.009 0.000 0.283 84 M C -3.194 173.265 176.300 0.265 0.000 1.237 84 M CA -1.789 53.608 55.300 0.162 0.000 0.885 84 M CB 2.764 35.450 32.600 0.143 0.000 1.727 84 M HN 0.316 nan 8.290 nan 0.000 0.468 85 P HA 0.718 nan 4.420 nan 0.000 0.299 85 P C -1.774 175.714 177.300 0.314 0.000 1.323 85 P CA -0.253 62.964 63.100 0.194 0.000 0.896 85 P CB 1.208 32.957 31.700 0.082 0.000 1.081 86 F N -0.860 119.112 119.950 0.036 0.000 2.779 86 F HA 0.750 5.271 4.527 -0.010 0.000 0.316 86 F C -1.313 174.496 175.800 0.016 0.000 1.164 86 F CA -1.430 56.585 58.000 0.026 0.000 0.924 86 F CB 1.464 40.483 39.000 0.032 0.000 1.348 86 F HN 0.265 nan 8.300 nan 0.000 0.467 87 R N 1.232 121.812 120.500 0.133 0.000 2.621 87 R HA 0.836 5.171 4.340 -0.009 0.000 0.292 87 R C -2.353 174.002 176.300 0.091 0.000 0.969 87 R CA -0.812 55.283 56.100 -0.009 0.000 0.887 87 R CB 2.292 32.602 30.300 0.018 0.000 1.180 87 R HN 0.739 nan 8.270 nan 0.000 0.450 88 V N 3.573 123.486 119.914 -0.002 0.000 2.448 88 V HA 0.335 4.450 4.120 -0.009 0.000 0.295 88 V C -0.439 175.643 176.094 -0.021 0.000 1.025 88 V CA -0.682 61.637 62.300 0.031 0.000 0.859 88 V CB 1.621 33.429 31.823 -0.024 0.000 0.988 88 V HN 0.822 nan 8.190 nan 0.000 0.431 89 E N 6.237 126.442 120.200 0.007 0.000 2.191 89 E HA 0.731 5.076 4.350 -0.009 0.000 0.278 89 E C -0.308 176.291 176.600 -0.002 0.000 0.972 89 E CA -0.466 55.934 56.400 -0.000 0.000 0.804 89 E CB 1.851 31.560 29.700 0.015 0.000 1.110 89 E HN 0.671 nan 8.360 nan 0.000 0.394 90 M N -0.229 119.370 119.600 -0.001 0.000 3.604 90 M HA 0.503 4.978 4.480 -0.009 0.000 0.301 90 M C -1.914 174.412 176.300 0.043 0.000 1.414 90 M CA -0.847 54.459 55.300 0.010 0.000 0.860 90 M CB 0.963 33.552 32.600 -0.017 0.000 1.797 90 M HN 0.222 nan 8.290 nan 0.000 0.489 91 V N 1.139 121.094 119.914 0.068 0.000 2.525 91 V HA 0.532 4.646 4.120 -0.009 0.000 0.299 91 V C -2.041 174.166 176.094 0.190 0.000 1.034 91 V CA -0.098 62.265 62.300 0.106 0.000 0.863 91 V CB 1.971 33.831 31.823 0.062 0.000 0.999 91 V HN 0.828 nan 8.190 nan 0.000 0.423 92 W N 5.927 127.217 121.300 -0.016 0.000 2.336 92 W HA 0.470 5.125 4.660 -0.009 0.000 0.315 92 W C 0.467 176.981 176.519 -0.008 0.000 1.016 92 W CA -1.467 55.870 57.345 -0.014 0.000 1.318 92 W CB 0.365 29.819 29.460 -0.010 0.000 1.247 92 W HN 0.852 nan 8.180 nan 0.000 0.414 93 N N 4.824 123.486 118.700 -0.062 0.000 2.678 93 N HA -0.219 4.515 4.740 -0.009 0.000 0.268 93 N C 1.109 176.536 175.510 -0.138 0.000 1.010 93 N CA 1.004 53.950 53.050 -0.174 0.000 0.784 93 N CB -0.816 37.456 38.487 -0.359 0.000 0.905 93 N HN 1.061 nan 8.380 nan 0.000 0.552 94 G N -0.348 108.422 108.800 -0.050 0.000 2.212 94 G HA2 -0.377 3.578 3.960 -0.009 0.000 0.266 94 G HA3 -0.377 3.578 3.960 -0.009 0.000 0.266 94 G C -0.036 174.855 174.900 -0.015 0.000 0.978 94 G CA 0.599 45.679 45.100 -0.034 0.000 0.632 94 G HN 0.559 nan 8.290 nan 0.000 0.537 95 Q N 1.176 120.976 119.800 0.001 0.000 2.340 95 Q HA 0.476 4.810 4.340 -0.009 0.000 0.259 95 Q C -2.520 173.535 176.000 0.091 0.000 0.964 95 Q CA -1.961 53.865 55.803 0.040 0.000 0.900 95 Q CB 1.876 30.637 28.738 0.038 0.000 1.228 95 Q HN 0.206 nan 8.270 nan 0.000 0.449 96 P HA 0.011 nan 4.420 nan 0.000 0.271 96 P C -0.822 176.523 177.300 0.075 0.000 1.216 96 P CA -0.257 62.880 63.100 0.062 0.000 0.771 96 P CB 0.490 32.214 31.700 0.039 0.000 0.864 97 C N 0.925 120.266 119.300 0.068 0.000 3.323 97 C HA 0.966 5.420 4.460 -0.009 0.000 0.324 97 C C -0.917 174.080 174.990 0.010 0.000 1.428 97 C CA -1.041 58.009 59.018 0.054 0.000 1.368 97 C CB 1.274 29.071 27.740 0.095 0.000 1.731 97 C HN 0.649 nan 8.230 nan 0.000 0.455 98 A N 0.314 123.127 122.820 -0.012 0.000 2.498 98 A HA 0.900 5.214 4.320 -0.009 0.000 0.298 98 A C -1.677 175.862 177.584 -0.074 0.000 1.075 98 A CA -0.417 51.598 52.037 -0.036 0.000 0.714 98 A CB 1.615 20.605 19.000 -0.017 0.000 1.299 98 A HN 1.870 nan 8.150 nan 0.000 0.407 99 L N 1.238 122.387 121.223 -0.123 0.000 2.438 99 L HA 0.570 4.904 4.340 -0.009 0.000 0.270 99 L C -1.602 175.150 176.870 -0.196 0.000 0.972 99 L CA -0.250 54.481 54.840 -0.180 0.000 0.831 99 L CB 2.022 43.873 42.059 -0.347 0.000 1.273 99 L HN 0.650 nan 8.230 nan 0.000 0.405 100 D N 4.176 124.493 120.400 -0.139 0.000 2.225 100 D HA 0.565 5.199 4.640 -0.009 0.000 0.248 100 D C -0.708 175.461 176.300 -0.218 0.000 1.096 100 D CA 0.125 54.021 54.000 -0.173 0.000 0.863 100 D CB 2.222 42.976 40.800 -0.076 0.000 1.156 100 D HN 0.312 nan 8.370 nan 0.000 0.450 101 V N 2.663 122.297 119.914 -0.466 0.000 2.925 101 V HA 0.490 4.604 4.120 -0.009 0.000 0.311 101 V C -0.061 175.769 176.094 -0.439 0.000 1.104 101 V CA -0.821 61.201 62.300 -0.464 0.000 0.954 101 V CB 2.511 33.821 31.823 -0.855 0.000 1.022 101 V HN 0.389 nan 8.190 nan 0.000 0.427 102 I N 2.052 122.597 120.570 -0.041 0.000 2.509 102 I HA 0.531 4.695 4.170 -0.009 0.000 0.293 102 I C -1.243 175.062 176.117 0.314 0.000 1.020 102 I CA -0.404 60.958 61.300 0.102 0.000 1.088 102 I CB 2.231 40.261 38.000 0.052 0.000 1.267 102 I HN 0.561 nan 8.210 nan 0.000 0.430 103 D N 4.719 125.381 120.400 0.437 0.000 2.362 103 D HA 0.499 5.134 4.640 -0.009 0.000 0.247 103 D C -0.885 175.560 176.300 0.241 0.000 1.050 103 D CA -0.132 54.099 54.000 0.385 0.000 0.839 103 D CB 2.679 43.718 40.800 0.397 0.000 1.283 103 D HN -0.022 nan 8.370 nan 0.000 0.477 104 V N 3.385 123.417 119.914 0.197 0.000 2.448 104 V HA 0.522 4.637 4.120 -0.009 0.000 0.295 104 V C -0.063 176.070 176.094 0.065 0.000 1.025 104 V CA -0.457 61.914 62.300 0.120 0.000 0.859 104 V CB 1.426 33.325 31.823 0.127 0.000 0.988 104 V HN 0.456 nan 8.190 nan 0.000 0.431 105 M N 4.607 124.221 119.600 0.023 0.000 2.518 105 M HA 0.619 5.093 4.480 -0.009 0.000 0.300 105 M C -0.682 175.563 176.300 -0.090 0.000 1.175 105 M CA -0.649 54.583 55.300 -0.114 0.000 0.890 105 M CB 3.033 35.464 32.600 -0.280 0.000 1.710 105 M HN 0.562 nan 8.290 nan 0.000 0.453 106 R N 2.064 122.458 120.500 -0.177 0.000 2.435 106 R HA 0.576 4.910 4.340 -0.009 0.000 0.308 106 R C -1.979 174.241 176.300 -0.135 0.000 0.975 106 R CA -0.285 55.788 56.100 -0.045 0.000 0.867 106 R CB 1.017 31.315 30.300 -0.004 0.000 1.171 106 R HN 0.507 nan 8.270 nan 0.000 0.470 107 F N 2.342 122.282 119.950 -0.017 0.000 2.378 107 F HA 0.244 4.767 4.527 -0.008 0.000 0.325 107 F C 0.895 176.688 175.800 -0.012 0.000 1.097 107 F CA -0.066 57.920 58.000 -0.024 0.000 1.079 107 F CB 0.974 39.951 39.000 -0.038 0.000 1.240 107 F HN 0.617 nan 8.300 nan 0.000 0.519 108 D N -0.161 120.352 120.400 0.188 0.000 2.539 108 D HA 0.110 4.745 4.640 -0.009 0.000 0.276 108 D C 0.702 177.026 176.300 0.041 0.000 1.206 108 D CA -0.494 53.563 54.000 0.094 0.000 1.081 108 D CB 0.110 40.967 40.800 0.095 0.000 1.142 108 D HN 0.523 nan 8.370 nan 0.000 0.595 109 E N -0.520 119.627 120.200 -0.089 0.000 2.482 109 E HA -0.174 4.171 4.350 -0.009 0.000 0.196 109 E C 0.485 176.895 176.600 -0.317 0.000 1.047 109 E CA 0.930 57.203 56.400 -0.211 0.000 0.869 109 E CB -0.745 28.801 29.700 -0.257 0.000 0.836 109 E HN 0.657 nan 8.360 nan 0.000 0.520 110 H N -0.108 118.990 119.070 0.048 0.000 2.529 110 H HA 0.342 4.891 4.556 -0.010 0.000 0.277 110 H C 0.935 176.291 175.328 0.048 0.000 1.004 110 H CA 0.250 56.322 56.048 0.040 0.000 1.167 110 H CB 0.857 30.643 29.762 0.040 0.000 1.445 110 H HN 0.363 nan 8.280 nan 0.000 0.554 111 G N 1.085 109.967 108.800 0.136 0.000 2.147 111 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.244 111 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.244 111 G C 0.122 175.170 174.900 0.246 0.000 1.005 111 G CA -0.205 44.967 45.100 0.120 0.000 0.713 111 G HN 0.356 nan 8.290 nan 0.000 0.515 112 R N -0.950 119.707 120.500 0.261 0.000 2.787 112 R HA 0.680 5.014 4.340 -0.009 0.000 0.271 112 R C 0.400 176.738 176.300 0.064 0.000 0.993 112 R CA -1.075 55.131 56.100 0.177 0.000 0.993 112 R CB 1.293 31.664 30.300 0.118 0.000 1.155 112 R HN 0.204 nan 8.270 nan 0.000 0.486 113 I N 2.441 122.859 120.570 -0.253 0.000 2.379 113 I HA -0.039 4.126 4.170 -0.009 0.000 0.290 113 I C 1.220 177.209 176.117 -0.214 0.000 1.063 113 I CA 0.188 61.127 61.300 -0.602 0.000 1.351 113 I CB 1.321 38.752 38.000 -0.948 0.000 1.410 113 I HN 0.581 nan 8.210 nan 0.000 0.505 114 Q N 3.986 123.692 119.800 -0.157 0.000 2.123 114 Q HA 0.059 4.394 4.340 -0.009 0.000 0.196 114 Q C 0.050 176.052 176.000 0.003 0.000 0.958 114 Q CA 1.312 57.103 55.803 -0.019 0.000 0.841 114 Q CB 0.513 29.253 28.738 0.004 0.000 0.915 114 Q HN 0.714 nan 8.270 nan 0.000 0.455 115 T N 0.492 115.017 114.554 -0.048 0.000 2.909 115 T HA 0.544 4.889 4.350 -0.009 0.000 0.299 115 T C -1.098 173.583 174.700 -0.032 0.000 1.073 115 T CA -0.638 61.455 62.100 -0.011 0.000 0.999 115 T CB 1.633 70.502 68.868 0.003 0.000 1.098 115 T HN 0.141 nan 8.240 nan 0.000 0.477 116 M N 2.635 122.253 119.600 0.030 0.000 2.386 116 M HA 0.438 4.913 4.480 -0.009 0.000 0.293 116 M C -1.875 174.453 176.300 0.046 0.000 1.120 116 M CA -0.501 54.828 55.300 0.048 0.000 0.909 116 M CB 2.190 34.884 32.600 0.156 0.000 1.661 116 M HN 0.697 nan 8.290 nan 0.000 0.452 117 Q N 2.458 122.297 119.800 0.065 0.000 2.330 117 Q HA 0.749 5.083 4.340 -0.009 0.000 0.269 117 Q C -0.957 175.078 176.000 0.059 0.000 1.022 117 Q CA -0.634 55.189 55.803 0.033 0.000 0.796 117 Q CB 2.440 31.156 28.738 -0.037 0.000 1.271 117 Q HN 0.752 nan 8.270 nan 0.000 0.450 118 A N 2.755 125.606 122.820 0.053 0.000 2.258 118 A HA 0.567 4.881 4.320 -0.009 0.000 0.316 118 A C -1.494 176.164 177.584 0.124 0.000 1.279 118 A CA -0.376 51.795 52.037 0.223 0.000 0.876 118 A CB 0.250 19.468 19.000 0.364 0.000 1.170 118 A HN 0.645 nan 8.150 nan 0.000 0.520 119 Y N 3.900 124.306 120.300 0.177 0.000 2.341 119 Y HA 0.572 5.117 4.550 -0.008 0.000 0.340 119 Y C 0.267 176.281 175.900 0.189 0.000 0.997 119 Y CA 0.141 58.288 58.100 0.077 0.000 1.149 119 Y CB 0.756 39.206 38.460 -0.017 0.000 1.171 119 Y HN 0.785 nan 8.280 nan 0.000 0.494 120 W N 0.861 122.209 121.300 0.080 0.000 3.073 120 W HA 0.543 5.198 4.660 -0.009 0.000 0.347 120 W C -1.660 174.865 176.519 0.011 0.000 1.059 120 W CA -0.742 56.617 57.345 0.022 0.000 1.075 120 W CB 0.444 29.880 29.460 -0.041 0.000 1.467 120 W HN 0.562 nan 8.180 nan 0.000 0.555 121 S N -0.670 115.121 115.700 0.152 0.000 2.800 121 S HA 0.392 4.857 4.470 -0.009 0.000 0.293 121 S C 0.138 174.877 174.600 0.233 0.000 1.209 121 S CA -0.210 57.972 58.200 -0.031 0.000 0.884 121 S CB 2.112 65.237 63.200 -0.125 0.000 1.244 121 S HN 0.396 nan 8.310 nan 0.000 0.540 122 E N 1.122 121.388 120.200 0.111 0.000 2.268 122 E HA -0.031 4.314 4.350 -0.009 0.000 0.195 122 E C 1.954 178.606 176.600 0.087 0.000 0.995 122 E CA 1.249 57.718 56.400 0.115 0.000 0.836 122 E CB -0.853 28.879 29.700 0.053 0.000 0.763 122 E HN 0.692 nan 8.360 nan 0.000 0.491 123 V N -0.638 119.318 119.914 0.070 0.000 2.688 123 V HA -0.252 3.863 4.120 -0.009 0.000 0.256 123 V C 1.054 177.186 176.094 0.064 0.000 1.084 123 V CA 2.020 64.353 62.300 0.055 0.000 1.103 123 V CB -0.694 31.154 31.823 0.041 0.000 0.688 123 V HN 0.134 nan 8.190 nan 0.000 0.480 124 N N 0.083 118.844 118.700 0.101 0.000 2.336 124 N HA 0.315 5.049 4.740 -0.009 0.000 0.189 124 N C 0.365 175.903 175.510 0.046 0.000 1.113 124 N CA -0.059 53.042 53.050 0.086 0.000 0.858 124 N CB 0.298 38.865 38.487 0.134 0.000 0.970 124 N HN 0.447 nan 8.380 nan 0.000 0.471 125 L N 0.478 121.731 121.223 0.049 0.000 2.357 125 L HA 0.411 4.746 4.340 -0.009 0.000 0.273 125 L C -0.520 176.362 176.870 0.020 0.000 1.080 125 L CA -0.078 54.766 54.840 0.006 0.000 0.803 125 L CB 1.348 43.403 42.059 -0.006 0.000 1.174 125 L HN -0.038 nan 8.230 nan 0.000 0.443 126 S N 2.083 117.791 115.700 0.013 0.000 2.575 126 S HA 0.214 4.679 4.470 -0.009 0.000 0.278 126 S C -0.820 173.806 174.600 0.043 0.000 1.139 126 S CA -0.413 57.805 58.200 0.029 0.000 0.954 126 S CB 2.198 65.407 63.200 0.015 0.000 1.054 126 S HN 0.432 nan 8.310 nan 0.000 0.483 127 V N 4.867 124.817 119.914 0.061 0.000 2.673 127 V HA 0.612 4.726 4.120 -0.009 0.000 0.303 127 V C 0.225 176.346 176.094 0.045 0.000 1.046 127 V CA 1.062 63.403 62.300 0.067 0.000 1.126 127 V CB 0.542 32.408 31.823 0.072 0.000 0.934 127 V HN 1.050 nan 8.190 nan 0.000 0.487 128 R N 0.000 120.526 120.500 0.044 0.000 2.786 128 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 128 R CA 0.000 56.120 56.100 0.032 0.000 0.921 128 R CB 0.000 30.316 30.300 0.026 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535