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 2f9h_1_B DATA FIRST_RESID 6 DATA SEQUENCE QATVTEIGKH AIDDSEKXII LFGETATDTL KQHAVIQSFP EKDQVTLAEG DATA SEQUENCE DHLKIGDTNY TITKVGSFAN SNLQSIAHST LIFADAPTDE DDVIRNGVYL DATA SEQUENCE TPHQLPKITI GTTIDYLV 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.055 176.000 0.091 0.000 1.003 6 Q CA 0.000 55.870 55.803 0.112 0.000 1.022 6 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 7 A N 1.690 124.470 122.820 -0.067 0.000 2.330 7 A HA 0.942 5.261 4.320 -0.000 0.000 0.329 7 A C -0.897 176.700 177.584 0.023 0.000 1.135 7 A CA -0.403 51.619 52.037 -0.025 0.000 0.817 7 A CB 2.136 21.018 19.000 -0.198 0.000 1.269 7 A HN 0.556 nan 8.150 nan 0.000 0.469 8 T N 0.851 115.446 114.554 0.070 0.000 2.824 8 T HA 0.462 4.812 4.350 -0.000 0.000 0.282 8 T C -0.523 174.214 174.700 0.061 0.000 0.993 8 T CA -0.342 61.791 62.100 0.055 0.000 0.967 8 T CB 1.358 70.262 68.868 0.061 0.000 0.960 8 T HN 0.453 nan 8.240 nan 0.000 0.441 9 V N 4.037 123.978 119.914 0.045 0.000 2.508 9 V HA 0.227 4.347 4.120 -0.000 0.000 0.281 9 V C 1.580 177.704 176.094 0.049 0.000 1.041 9 V CA 0.312 62.642 62.300 0.051 0.000 1.016 9 V CB 0.852 32.698 31.823 0.039 0.000 0.984 9 V HN 1.194 nan 8.190 nan 0.000 0.478 10 T N 0.756 115.344 114.554 0.058 0.000 2.971 10 T HA 0.308 4.658 4.350 -0.000 0.000 0.252 10 T C 0.291 175.017 174.700 0.043 0.000 1.022 10 T CA -0.044 62.084 62.100 0.048 0.000 0.980 10 T CB 0.495 69.394 68.868 0.053 0.000 1.044 10 T HN 0.613 nan 8.240 nan 0.000 0.501 11 E N -0.042 120.188 120.200 0.050 0.000 2.375 11 E HA 0.608 4.958 4.350 -0.000 0.000 0.280 11 E C -2.016 174.615 176.600 0.051 0.000 0.972 11 E CA -0.922 55.504 56.400 0.044 0.000 0.782 11 E CB 2.180 31.905 29.700 0.042 0.000 1.229 11 E HN 0.308 nan 8.360 nan 0.000 0.439 12 I N 2.668 123.262 120.570 0.039 0.000 2.500 12 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 12 I C 0.454 176.590 176.117 0.031 0.000 1.063 12 I CA -0.850 60.474 61.300 0.041 0.000 1.062 12 I CB 1.901 39.917 38.000 0.027 0.000 1.223 12 I HN 0.598 nan 8.210 nan 0.000 0.435 13 G N 3.995 112.823 108.800 0.047 0.000 2.544 13 G HA2 0.111 4.071 3.960 -0.000 0.000 0.242 13 G HA3 0.111 4.071 3.960 -0.000 0.000 0.242 13 G C 0.892 175.797 174.900 0.007 0.000 1.247 13 G CA -0.435 44.683 45.100 0.031 0.000 0.840 13 G HN 0.885 nan 8.290 nan 0.000 0.578 14 K N -0.377 120.011 120.400 -0.019 0.000 2.209 14 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 14 K C 0.844 177.313 176.600 -0.219 0.000 1.048 14 K CA 1.490 57.708 56.287 -0.116 0.000 0.940 14 K CB -0.039 32.366 32.500 -0.158 0.000 0.729 14 K HN 0.537 nan 8.250 nan 0.000 0.451 15 H N -0.523 118.515 119.070 -0.054 0.000 2.488 15 H HA 0.380 4.936 4.556 0.000 0.000 0.294 15 H C 1.037 176.406 175.328 0.068 0.000 1.088 15 H CA 0.152 56.200 56.048 -0.000 0.000 1.086 15 H CB 1.037 30.784 29.762 -0.024 0.000 1.569 15 H HN 0.383 nan 8.280 nan 0.000 0.548 16 A N 0.281 123.172 122.820 0.118 0.000 1.984 16 A HA 0.193 4.513 4.320 -0.000 0.000 0.214 16 A C 0.676 178.313 177.584 0.089 0.000 1.173 16 A CA 0.573 52.685 52.037 0.126 0.000 0.673 16 A CB 0.346 19.407 19.000 0.102 0.000 0.830 16 A HN 0.267 nan 8.150 nan 0.000 0.453 17 I N 0.669 121.267 120.570 0.046 0.000 2.439 17 I HA 0.316 4.486 4.170 -0.000 0.000 0.283 17 I C -1.558 174.560 176.117 0.002 0.000 1.023 17 I CA -0.425 60.885 61.300 0.017 0.000 1.100 17 I CB 1.696 39.692 38.000 -0.008 0.000 1.238 17 I HN 0.098 nan 8.210 nan 0.000 0.445 18 D N 5.167 125.573 120.400 0.010 0.000 2.736 18 D HA 0.073 4.713 4.640 -0.000 0.000 0.243 18 D C 0.301 176.598 176.300 -0.004 0.000 1.304 18 D CA -0.292 53.711 54.000 0.005 0.000 0.934 18 D CB 2.292 43.111 40.800 0.032 0.000 1.382 18 D HN 0.562 nan 8.370 nan 0.000 0.571 19 D N 1.737 122.124 120.400 -0.021 0.000 2.158 19 D HA -0.215 4.425 4.640 -0.000 0.000 0.197 19 D C 1.871 178.169 176.300 -0.003 0.000 0.995 19 D CA 2.131 56.113 54.000 -0.029 0.000 0.846 19 D CB 0.355 41.137 40.800 -0.030 0.000 0.941 19 D HN 0.367 nan 8.370 nan 0.000 0.456 20 S N -1.124 114.581 115.700 0.009 0.000 2.469 20 S HA -0.155 4.315 4.470 -0.000 0.000 0.238 20 S C 1.034 175.649 174.600 0.025 0.000 0.998 20 S CA 0.483 58.694 58.200 0.018 0.000 0.957 20 S CB -0.141 63.072 63.200 0.020 0.000 0.764 20 S HN 0.181 nan 8.310 nan 0.000 0.514 21 E N 1.881 122.098 120.200 0.028 0.000 2.261 21 E HA 0.311 4.661 4.350 -0.000 0.000 0.239 21 E C -0.207 176.422 176.600 0.048 0.000 0.991 21 E CA -0.418 56.004 56.400 0.037 0.000 0.847 21 E CB 0.320 30.048 29.700 0.047 0.000 1.223 21 E HN 0.173 nan 8.360 nan 0.000 0.446 25 I N 5.987 126.574 120.570 0.030 0.000 2.365 25 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 25 I C -0.300 175.818 176.117 0.002 0.000 1.004 25 I CA -0.440 60.845 61.300 -0.025 0.000 1.311 25 I CB 0.959 38.974 38.000 0.024 0.000 1.401 25 I HN 0.260 nan 8.210 nan 0.000 0.491 26 L N 6.515 127.697 121.223 -0.069 0.000 2.322 26 L HA 0.585 4.925 4.340 -0.000 0.000 0.279 26 L C -0.749 176.134 176.870 0.022 0.000 1.036 26 L CA -0.379 54.476 54.840 0.025 0.000 0.807 26 L CB 1.368 43.448 42.059 0.034 0.000 1.226 26 L HN 0.483 nan 8.230 nan 0.000 0.433 27 F N -0.511 119.556 119.950 0.195 0.000 2.645 27 F HA 0.584 5.110 4.527 -0.001 0.000 0.310 27 F C 0.587 176.459 175.800 0.121 0.000 1.102 27 F CA -0.735 57.364 58.000 0.166 0.000 0.952 27 F CB 2.239 41.287 39.000 0.081 0.000 1.326 27 F HN 0.459 nan 8.300 nan 0.000 0.456 28 G N 0.551 109.589 108.800 0.397 0.000 2.522 28 G HA2 0.284 4.244 3.960 -0.000 0.000 0.304 28 G HA3 0.284 4.244 3.960 -0.000 0.000 0.304 28 G C 0.222 175.205 174.900 0.139 0.000 1.210 28 G CA -0.337 44.897 45.100 0.223 0.000 0.960 28 G HN 0.789 nan 8.290 nan 0.000 0.497 29 E N -0.871 119.382 120.200 0.088 0.000 2.153 29 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 29 E C 2.547 179.142 176.600 -0.009 0.000 0.988 29 E CA 1.621 58.044 56.400 0.039 0.000 0.811 29 E CB -0.029 29.693 29.700 0.038 0.000 0.746 29 E HN 0.593 nan 8.360 nan 0.000 0.466 30 T N -1.247 113.301 114.554 -0.009 0.000 3.160 30 T HA 0.229 4.579 4.350 -0.000 0.000 0.257 30 T C 0.661 175.296 174.700 -0.107 0.000 1.147 30 T CA 0.134 62.209 62.100 -0.042 0.000 1.064 30 T CB -0.028 68.828 68.868 -0.020 0.000 0.949 30 T HN 0.093 nan 8.240 nan 0.000 0.526 31 A N 1.814 124.521 122.820 -0.188 0.000 2.445 31 A HA 0.474 4.794 4.320 -0.000 0.000 0.242 31 A C 0.785 178.174 177.584 -0.324 0.000 1.075 31 A CA -0.420 51.368 52.037 -0.415 0.000 0.777 31 A CB -0.213 18.212 19.000 -0.959 0.000 1.013 31 A HN 0.460 nan 8.150 nan 0.000 0.493 32 T N 2.106 116.480 114.554 -0.300 0.000 2.946 32 T HA -0.020 4.330 4.350 -0.000 0.000 0.312 32 T C 0.966 175.562 174.700 -0.173 0.000 1.066 32 T CA 0.359 62.346 62.100 -0.189 0.000 1.138 32 T CB 0.270 69.049 68.868 -0.149 0.000 1.014 32 T HN 0.682 nan 8.240 nan 0.000 0.544 33 D N 2.284 122.620 120.400 -0.107 0.000 2.133 33 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 33 D C 2.149 178.408 176.300 -0.068 0.000 0.997 33 D CA 1.591 55.544 54.000 -0.078 0.000 0.840 33 D CB -0.196 40.574 40.800 -0.052 0.000 0.947 33 D HN 0.601 nan 8.370 nan 0.000 0.452 34 T N 1.148 115.667 114.554 -0.058 0.000 2.759 34 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 34 T C 2.222 176.931 174.700 0.014 0.000 1.042 34 T CA 0.590 62.674 62.100 -0.026 0.000 1.140 34 T CB -0.131 68.729 68.868 -0.013 0.000 0.864 34 T HN 0.173 nan 8.240 nan 0.000 0.455 35 L N 0.307 121.510 121.223 -0.033 0.000 2.095 35 L HA 0.034 4.374 4.340 -0.000 0.000 0.204 35 L C 2.553 179.458 176.870 0.059 0.000 1.080 35 L CA 1.096 55.948 54.840 0.020 0.000 0.759 35 L CB -0.477 41.449 42.059 -0.222 0.000 0.914 35 L HN 0.160 nan 8.230 nan 0.000 0.439 36 K N 0.179 120.539 120.400 -0.066 0.000 2.360 36 K HA -0.196 4.123 4.320 -0.000 0.000 0.201 36 K C 1.959 178.588 176.600 0.048 0.000 1.046 36 K CA 0.947 57.244 56.287 0.017 0.000 0.940 36 K CB -0.098 32.381 32.500 -0.035 0.000 0.748 36 K HN 0.458 nan 8.250 nan 0.000 0.465 37 Q N -0.372 119.415 119.800 -0.021 0.000 2.297 37 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 37 Q C 0.955 176.878 176.000 -0.129 0.000 0.962 37 Q CA 0.805 56.549 55.803 -0.098 0.000 0.879 37 Q CB 0.188 28.798 28.738 -0.212 0.000 0.947 37 Q HN 0.471 nan 8.270 nan 0.000 0.462 38 H N -1.407 117.742 119.070 0.132 0.000 2.520 38 H HA 0.476 5.032 4.556 -0.000 0.000 0.284 38 H C -0.103 175.326 175.328 0.169 0.000 1.037 38 H CA 0.307 56.446 56.048 0.150 0.000 1.168 38 H CB 0.667 30.503 29.762 0.124 0.000 1.497 38 H HN 0.119 nan 8.280 nan 0.000 0.547 39 A N 0.347 123.323 122.820 0.260 0.000 2.564 39 A HA 0.561 4.881 4.320 -0.000 0.000 0.288 39 A C -0.908 176.781 177.584 0.176 0.000 1.164 39 A CA -0.561 51.623 52.037 0.245 0.000 0.712 39 A CB 1.351 20.593 19.000 0.403 0.000 1.303 39 A HN 0.002 nan 8.150 nan 0.000 0.418 40 V N 1.685 121.692 119.914 0.155 0.000 2.427 40 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 40 V C -0.612 175.573 176.094 0.152 0.000 1.034 40 V CA -0.482 61.890 62.300 0.119 0.000 0.893 40 V CB 1.286 33.162 31.823 0.088 0.000 0.982 40 V HN 0.581 nan 8.190 nan 0.000 0.452 41 I N 5.316 125.966 120.570 0.132 0.000 2.331 41 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 41 I C 0.148 176.341 176.117 0.127 0.000 0.998 41 I CA -0.288 61.101 61.300 0.148 0.000 1.267 41 I CB 1.290 39.359 38.000 0.116 0.000 1.386 41 I HN 0.843 nan 8.210 nan 0.000 0.476 42 Q N 3.750 123.643 119.800 0.154 0.000 2.377 42 Q HA 0.616 4.956 4.340 -0.000 0.000 0.271 42 Q C -0.929 175.173 176.000 0.169 0.000 1.077 42 Q CA -0.774 55.117 55.803 0.147 0.000 0.820 42 Q CB 2.244 31.075 28.738 0.155 0.000 1.347 42 Q HN 0.502 nan 8.270 nan 0.000 0.444 43 S N 3.742 119.537 115.700 0.158 0.000 2.448 43 S HA 0.421 4.891 4.470 -0.000 0.000 0.320 43 S C -1.459 173.295 174.600 0.256 0.000 1.071 43 S CA -0.678 57.624 58.200 0.169 0.000 1.113 43 S CB -0.031 63.241 63.200 0.120 0.000 0.972 43 S HN 0.660 nan 8.310 nan 0.000 0.465 44 F N 7.215 127.205 119.950 0.067 0.000 2.451 44 F HA 0.394 4.923 4.527 0.004 0.000 0.367 44 F C -2.147 173.666 175.800 0.022 0.000 1.100 44 F CA -2.660 55.373 58.000 0.054 0.000 1.171 44 F CB 1.544 40.559 39.000 0.026 0.000 1.405 44 F HN 0.479 nan 8.300 nan 0.000 0.482 45 P HA -0.209 nan 4.420 nan 0.000 0.214 45 P C 0.661 177.897 177.300 -0.107 0.000 1.163 45 P CA 1.450 64.578 63.100 0.048 0.000 0.889 45 P CB 0.209 31.965 31.700 0.094 0.000 0.790 46 E N -0.232 119.895 120.200 -0.122 0.000 2.359 46 E HA -0.048 4.302 4.350 -0.000 0.000 0.187 46 E C 1.527 177.727 176.600 -0.667 0.000 1.081 46 E CA 0.065 56.328 56.400 -0.228 0.000 0.929 46 E CB -0.229 29.468 29.700 -0.006 0.000 1.086 46 E HN 0.509 nan 8.360 nan 0.000 0.462 47 K N 1.165 120.864 120.400 -1.168 0.000 2.113 47 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 47 K C 1.332 177.544 176.600 -0.647 0.000 1.047 47 K CA 1.836 57.224 56.287 -1.497 0.000 0.928 47 K CB -0.188 31.689 32.500 -1.038 0.000 0.716 47 K HN -0.030 nan 8.250 nan 0.000 0.446 48 D N 0.658 120.826 120.400 -0.386 0.000 2.378 48 D HA -0.158 4.482 4.640 -0.000 0.000 0.222 48 D C 1.308 177.507 176.300 -0.167 0.000 0.980 48 D CA 0.799 54.669 54.000 -0.217 0.000 0.907 48 D CB 0.019 40.731 40.800 -0.146 0.000 0.899 48 D HN 0.323 nan 8.370 nan 0.000 0.527 49 Q N 0.395 120.082 119.800 -0.188 0.000 2.392 49 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 49 Q C 0.757 176.720 176.000 -0.062 0.000 0.917 49 Q CA 0.050 55.794 55.803 -0.098 0.000 0.939 49 Q CB 1.099 29.799 28.738 -0.064 0.000 1.063 49 Q HN 0.430 nan 8.270 nan 0.000 0.516 50 V N -0.564 119.293 119.914 -0.095 0.000 2.546 50 V HA 0.540 4.660 4.120 -0.000 0.000 0.284 50 V C -0.155 175.931 176.094 -0.013 0.000 1.050 50 V CA -0.203 62.087 62.300 -0.017 0.000 0.981 50 V CB 1.548 33.373 31.823 0.004 0.000 0.990 50 V HN -0.061 nan 8.190 nan 0.000 0.474 51 T N 7.048 121.614 114.554 0.021 0.000 3.038 51 T HA 0.472 4.822 4.350 -0.000 0.000 0.344 51 T C -0.305 174.417 174.700 0.036 0.000 1.054 51 T CA -0.324 61.784 62.100 0.013 0.000 1.092 51 T CB 0.484 69.354 68.868 0.003 0.000 1.031 51 T HN 0.666 nan 8.240 nan 0.000 0.482 52 L N 2.532 123.781 121.223 0.043 0.000 2.417 52 L HA 0.794 5.134 4.340 -0.000 0.000 0.268 52 L C 0.507 177.392 176.870 0.026 0.000 1.158 52 L CA -0.483 54.389 54.840 0.054 0.000 0.819 52 L CB 0.731 42.833 42.059 0.072 0.000 1.112 52 L HN 0.666 nan 8.230 nan 0.000 0.458 53 A N 2.257 125.088 122.820 0.019 0.000 2.587 53 A HA 0.475 4.795 4.320 -0.000 0.000 0.293 53 A C -0.939 176.640 177.584 -0.010 0.000 1.087 53 A CA -0.756 51.284 52.037 0.004 0.000 0.692 53 A CB 1.091 20.093 19.000 0.003 0.000 1.291 53 A HN 0.712 nan 8.150 nan 0.000 0.407 54 E N -0.065 120.127 120.200 -0.013 0.000 2.452 54 E HA 0.337 4.687 4.350 -0.000 0.000 0.261 54 E C 1.123 177.696 176.600 -0.046 0.000 0.987 54 E CA 1.363 57.748 56.400 -0.026 0.000 0.926 54 E CB 0.372 30.061 29.700 -0.019 0.000 0.934 54 E HN 1.584 nan 8.360 nan 0.000 0.452 55 G N 3.258 112.004 108.800 -0.090 0.000 2.313 55 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 55 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 55 G C 0.191 174.925 174.900 -0.276 0.000 1.023 55 G CA -0.043 44.981 45.100 -0.126 0.000 0.626 55 G HN 0.563 nan 8.290 nan 0.000 0.503 56 D N 1.056 121.340 120.400 -0.193 0.000 2.312 56 D HA 0.475 5.115 4.640 -0.000 0.000 0.244 56 D C 0.482 176.507 176.300 -0.459 0.000 1.328 56 D CA 0.437 54.334 54.000 -0.172 0.000 0.965 56 D CB 0.125 40.916 40.800 -0.015 0.000 1.140 56 D HN 0.507 nan 8.370 nan 0.000 0.523 57 H N -0.809 118.295 119.070 0.056 0.000 2.851 57 H HA 0.442 4.999 4.556 0.001 0.000 0.372 57 H C -0.675 174.673 175.328 0.034 0.000 1.158 57 H CA -0.579 55.501 56.048 0.053 0.000 1.159 57 H CB 1.423 31.208 29.762 0.039 0.000 1.757 57 H HN 0.056 nan 8.280 nan 0.000 0.546 58 L N 2.123 123.435 121.223 0.149 0.000 2.356 58 L HA 0.372 4.712 4.340 -0.000 0.000 0.277 58 L C -0.001 176.929 176.870 0.101 0.000 0.996 58 L CA -0.637 54.211 54.840 0.013 0.000 0.822 58 L CB 2.343 44.352 42.059 -0.083 0.000 1.256 58 L HN 0.323 nan 8.230 nan 0.000 0.413 59 K N 5.096 125.498 120.400 0.005 0.000 2.334 59 K HA 0.507 4.827 4.320 -0.000 0.000 0.265 59 K C -0.907 175.697 176.600 0.007 0.000 1.039 59 K CA -0.432 55.872 56.287 0.028 0.000 0.920 59 K CB 0.746 33.239 32.500 -0.011 0.000 1.160 59 K HN 0.567 nan 8.250 nan 0.000 0.451 60 I N 5.354 125.993 120.570 0.116 0.000 2.307 60 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 60 I C 1.044 177.203 176.117 0.070 0.000 1.054 60 I CA -0.019 61.331 61.300 0.084 0.000 1.218 60 I CB 0.803 38.909 38.000 0.177 0.000 1.398 60 I HN 1.076 nan 8.210 nan 0.000 0.475 61 G N 6.124 114.934 108.800 0.017 0.000 2.595 61 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.297 61 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.297 61 G C 0.647 175.546 174.900 -0.001 0.000 1.181 61 G CA 0.533 45.639 45.100 0.010 0.000 0.963 61 G HN 0.731 nan 8.290 nan 0.000 0.541 62 D N 0.261 120.657 120.400 -0.006 0.000 2.389 62 D HA 0.166 4.805 4.640 -0.000 0.000 0.206 62 D C 0.840 177.103 176.300 -0.061 0.000 1.055 62 D CA 1.199 55.181 54.000 -0.029 0.000 0.856 62 D CB -0.049 40.733 40.800 -0.029 0.000 0.957 62 D HN 0.474 nan 8.370 nan 0.000 0.509 63 T N 1.471 115.981 114.554 -0.072 0.000 2.837 63 T HA 0.188 4.538 4.350 -0.000 0.000 0.285 63 T C -0.144 174.391 174.700 -0.274 0.000 0.984 63 T CA -0.716 61.252 62.100 -0.219 0.000 1.049 63 T CB 1.667 70.332 68.868 -0.337 0.000 0.947 63 T HN 0.034 nan 8.240 nan 0.000 0.472 64 N N 2.428 120.942 118.700 -0.310 0.000 2.419 64 N HA 0.247 4.987 4.740 -0.000 0.000 0.277 64 N C -1.462 173.887 175.510 -0.269 0.000 1.006 64 N CA -0.253 52.688 53.050 -0.180 0.000 0.923 64 N CB 0.761 39.183 38.487 -0.109 0.000 1.140 64 N HN 0.483 nan 8.380 nan 0.000 0.488 65 Y N 0.542 120.909 120.300 0.111 0.000 2.528 65 Y HA 0.346 4.896 4.550 -0.001 0.000 0.335 65 Y C 0.522 176.513 175.900 0.152 0.000 1.093 65 Y CA -0.586 57.592 58.100 0.129 0.000 1.134 65 Y CB 1.947 40.478 38.460 0.118 0.000 1.253 65 Y HN 0.257 nan 8.280 nan 0.000 0.478 66 T N 3.454 118.166 114.554 0.263 0.000 2.792 66 T HA 0.488 4.838 4.350 -0.000 0.000 0.280 66 T C -0.239 174.469 174.700 0.014 0.000 0.990 66 T CA -0.621 61.507 62.100 0.047 0.000 0.960 66 T CB 0.373 69.273 68.868 0.054 0.000 0.939 66 T HN 0.343 nan 8.240 nan 0.000 0.439 67 I N 3.570 124.093 120.570 -0.078 0.000 2.452 67 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 67 I C 1.823 177.929 176.117 -0.019 0.000 1.079 67 I CA -0.088 61.192 61.300 -0.033 0.000 1.387 67 I CB 1.048 39.024 38.000 -0.040 0.000 1.404 67 I HN 0.811 nan 8.210 nan 0.000 0.522 68 T N 1.782 116.355 114.554 0.031 0.000 3.014 68 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 68 T C 0.383 175.089 174.700 0.009 0.000 1.060 68 T CA 0.020 62.134 62.100 0.024 0.000 1.040 68 T CB 0.324 69.223 68.868 0.052 0.000 0.971 68 T HN 0.476 nan 8.240 nan 0.000 0.497 69 K N 0.123 120.553 120.400 0.049 0.000 2.568 69 K HA 0.633 4.952 4.320 -0.000 0.000 0.273 69 K C -2.383 174.296 176.600 0.131 0.000 0.951 69 K CA -0.715 55.590 56.287 0.030 0.000 0.854 69 K CB 2.261 34.685 32.500 -0.126 0.000 1.424 69 K HN -0.021 nan 8.250 nan 0.000 0.427 70 V N 2.221 122.190 119.914 0.091 0.000 2.623 70 V HA 0.632 4.752 4.120 -0.000 0.000 0.304 70 V C 0.340 176.490 176.094 0.093 0.000 1.054 70 V CA -0.598 61.760 62.300 0.096 0.000 0.882 70 V CB 1.767 33.614 31.823 0.039 0.000 1.002 70 V HN 0.898 nan 8.190 nan 0.000 0.424 71 G N 1.977 110.852 108.800 0.126 0.000 2.594 71 G HA2 0.326 4.286 3.960 -0.000 0.000 0.243 71 G HA3 0.326 4.286 3.960 -0.000 0.000 0.243 71 G C 1.150 176.098 174.900 0.081 0.000 1.229 71 G CA 0.348 45.523 45.100 0.126 0.000 0.843 71 G HN 1.053 nan 8.290 nan 0.000 0.578 72 S N -0.138 115.608 115.700 0.077 0.000 2.500 72 S HA -0.052 4.418 4.470 -0.000 0.000 0.239 72 S C 1.339 175.804 174.600 -0.225 0.000 0.989 72 S CA 0.902 59.060 58.200 -0.070 0.000 0.951 72 S CB -0.229 62.901 63.200 -0.116 0.000 0.759 72 S HN 0.430 nan 8.310 nan 0.000 0.523 73 F N 0.743 120.687 119.950 -0.010 0.000 2.678 73 F HA 0.572 5.099 4.527 -0.001 0.000 0.305 73 F C 2.290 178.069 175.800 -0.036 0.000 1.090 73 F CA -0.167 57.823 58.000 -0.017 0.000 1.272 73 F CB -0.125 38.867 39.000 -0.014 0.000 1.060 73 F HN 0.233 nan 8.300 nan 0.000 0.576 74 A N 0.822 123.697 122.820 0.091 0.000 1.883 74 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 74 A C 1.934 179.524 177.584 0.010 0.000 1.186 74 A CA 2.391 54.441 52.037 0.021 0.000 0.624 74 A CB -0.923 18.081 19.000 0.007 0.000 0.822 74 A HN 0.448 nan 8.150 nan 0.000 0.444 75 N N -0.040 118.659 118.700 -0.001 0.000 2.106 75 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 75 N C 2.135 177.638 175.510 -0.012 0.000 1.029 75 N CA 1.713 54.755 53.050 -0.013 0.000 0.848 75 N CB -0.151 38.320 38.487 -0.028 0.000 1.007 75 N HN 0.649 nan 8.380 nan 0.000 0.423 76 S N 0.879 116.574 115.700 -0.008 0.000 2.353 76 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 76 S C 1.596 176.229 174.600 0.055 0.000 1.035 76 S CA 1.206 59.415 58.200 0.016 0.000 1.025 76 S CB -0.830 62.386 63.200 0.026 0.000 0.902 76 S HN 0.334 nan 8.310 nan 0.000 0.440 77 N N 1.126 119.881 118.700 0.092 0.000 2.166 77 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 77 N C 1.770 177.317 175.510 0.062 0.000 1.019 77 N CA 1.293 54.402 53.050 0.097 0.000 0.856 77 N CB -0.258 38.271 38.487 0.070 0.000 0.993 77 N HN 0.276 nan 8.380 nan 0.000 0.426 78 L N 1.671 122.906 121.223 0.020 0.000 2.044 78 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 78 L C 2.182 179.033 176.870 -0.031 0.000 1.075 78 L CA 1.536 56.384 54.840 0.014 0.000 0.747 78 L CB -0.398 41.661 42.059 0.001 0.000 0.903 78 L HN 0.101 nan 8.230 nan 0.000 0.435 79 Q N -0.776 118.987 119.800 -0.061 0.000 2.135 79 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 79 Q C 2.240 178.183 176.000 -0.095 0.000 0.981 79 Q CA 2.085 57.817 55.803 -0.118 0.000 0.856 79 Q CB -0.295 28.392 28.738 -0.086 0.000 0.902 79 Q HN 0.755 nan 8.270 nan 0.000 0.425 80 S N -0.204 115.478 115.700 -0.030 0.000 2.362 80 S HA -0.056 4.414 4.470 -0.000 0.000 0.221 80 S C 1.573 176.181 174.600 0.013 0.000 1.032 80 S CA 0.766 58.962 58.200 -0.006 0.000 0.973 80 S CB 0.132 63.349 63.200 0.027 0.000 0.849 80 S HN 0.300 nan 8.310 nan 0.000 0.465 81 I N 0.057 120.661 120.570 0.056 0.000 4.310 81 I HA 0.577 4.747 4.170 -0.000 0.000 0.328 81 I C 0.758 176.963 176.117 0.146 0.000 1.406 81 I CA 0.235 61.592 61.300 0.095 0.000 1.174 81 I CB 0.602 38.678 38.000 0.126 0.000 1.279 81 I HN 0.454 nan 8.210 nan 0.000 0.471 82 A N 0.479 123.373 122.820 0.124 0.000 2.905 82 A HA -0.302 4.018 4.320 -0.000 0.000 0.260 82 A C 0.274 177.989 177.584 0.217 0.000 1.398 82 A CA 1.421 53.569 52.037 0.185 0.000 0.840 82 A CB -3.062 16.075 19.000 0.227 0.000 1.059 82 A HN 0.699 nan 8.150 nan 0.000 0.647 83 H N 0.382 119.485 119.070 0.056 0.000 2.458 83 H HA 0.825 5.381 4.556 -0.001 0.000 0.330 83 H C 0.021 175.286 175.328 -0.105 0.000 1.111 83 H CA 0.195 56.196 56.048 -0.078 0.000 1.245 83 H CB 1.341 31.056 29.762 -0.078 0.000 1.456 83 H HN 0.821 nan 8.280 nan 0.000 0.488 84 S N 2.319 117.640 115.700 -0.632 0.000 2.615 84 S HA 0.438 4.908 4.470 -0.000 0.000 0.268 84 S C -1.554 172.756 174.600 -0.485 0.000 1.146 84 S CA -0.637 57.245 58.200 -0.529 0.000 0.818 84 S CB 1.064 64.147 63.200 -0.195 0.000 1.111 84 S HN 0.689 nan 8.310 nan 0.000 0.465 85 T N 2.946 117.275 114.554 -0.375 0.000 2.892 85 T HA 0.441 4.791 4.350 -0.000 0.000 0.311 85 T C -0.638 173.856 174.700 -0.343 0.000 1.033 85 T CA -0.376 61.536 62.100 -0.313 0.000 0.991 85 T CB 0.262 68.955 68.868 -0.292 0.000 0.981 85 T HN 0.474 nan 8.240 nan 0.000 0.457 86 L N 4.377 125.405 121.223 -0.325 0.000 2.360 86 L HA 0.485 4.825 4.340 -0.000 0.000 0.276 86 L C -0.150 176.332 176.870 -0.646 0.000 1.121 86 L CA -0.331 54.199 54.840 -0.518 0.000 0.845 86 L CB 0.411 42.173 42.059 -0.495 0.000 1.143 86 L HN 0.545 nan 8.230 nan 0.000 0.452 87 I N 3.851 123.938 120.570 -0.804 0.000 2.420 87 I HA 0.178 4.348 4.170 -0.000 0.000 0.282 87 I C -0.473 175.275 176.117 -0.614 0.000 1.019 87 I CA -0.244 60.671 61.300 -0.642 0.000 1.130 87 I CB 1.138 38.655 38.000 -0.804 0.000 1.262 87 I HN 0.397 nan 8.210 nan 0.000 0.454 88 F N 6.096 125.931 119.950 -0.192 0.000 2.669 88 F HA 0.588 5.114 4.527 -0.002 0.000 0.353 88 F C 0.902 176.494 175.800 -0.346 0.000 1.192 88 F CA -0.108 57.804 58.000 -0.146 0.000 1.317 88 F CB -0.149 38.799 39.000 -0.086 0.000 1.652 88 F HN 0.495 nan 8.300 nan 0.000 0.608 89 A N -0.618 121.997 122.820 -0.341 0.000 2.536 89 A HA 0.521 4.841 4.320 -0.000 0.000 0.293 89 A C -1.328 176.160 177.584 -0.160 0.000 1.119 89 A CA -1.109 50.560 52.037 -0.613 0.000 0.654 89 A CB 0.897 19.761 19.000 -0.226 0.000 1.291 89 A HN 0.077 nan 8.150 nan 0.000 0.439 90 D N 1.174 121.537 120.400 -0.062 0.000 2.304 90 D HA 0.486 5.126 4.640 -0.000 0.000 0.247 90 D C 0.621 176.884 176.300 -0.063 0.000 1.089 90 D CA 0.592 54.615 54.000 0.038 0.000 0.910 90 D CB 1.426 42.263 40.800 0.062 0.000 1.199 90 D HN 0.832 nan 8.370 nan 0.000 0.426 91 A N 2.964 125.606 122.820 -0.296 0.000 2.483 91 A HA 0.295 4.615 4.320 -0.000 0.000 0.238 91 A C -1.872 175.506 177.584 -0.342 0.000 1.070 91 A CA -0.809 50.777 52.037 -0.752 0.000 0.770 91 A CB -0.425 18.093 19.000 -0.804 0.000 1.008 91 A HN 0.397 nan 8.150 nan 0.000 0.497 92 P HA 0.076 nan 4.420 nan 0.000 0.272 92 P C 0.925 178.155 177.300 -0.117 0.000 1.223 92 P CA 0.369 63.396 63.100 -0.122 0.000 0.784 92 P CB 0.571 32.233 31.700 -0.063 0.000 0.923 93 T N -2.272 112.240 114.554 -0.069 0.000 2.821 93 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 93 T C 0.740 175.411 174.700 -0.049 0.000 1.046 93 T CA 0.739 62.805 62.100 -0.056 0.000 1.139 93 T CB -0.579 68.268 68.868 -0.034 0.000 0.871 93 T HN 0.362 nan 8.240 nan 0.000 0.454 94 D N 1.774 122.151 120.400 -0.039 0.000 2.336 94 D HA 0.081 4.721 4.640 -0.000 0.000 0.249 94 D C 1.063 177.343 176.300 -0.032 0.000 1.213 94 D CA -0.195 53.788 54.000 -0.027 0.000 0.870 94 D CB 0.903 41.694 40.800 -0.016 0.000 1.076 94 D HN 0.129 nan 8.370 nan 0.000 0.483 95 E N 2.612 122.794 120.200 -0.030 0.000 2.219 95 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 95 E C 0.761 177.357 176.600 -0.006 0.000 0.998 95 E CA 0.941 57.325 56.400 -0.026 0.000 0.818 95 E CB 0.256 29.944 29.700 -0.019 0.000 0.741 95 E HN 0.621 nan 8.360 nan 0.000 0.477 96 D N 0.619 121.018 120.400 -0.001 0.000 2.312 96 D HA -0.090 4.550 4.640 -0.000 0.000 0.211 96 D C 0.785 177.093 176.300 0.015 0.000 0.964 96 D CA 0.558 54.565 54.000 0.011 0.000 0.877 96 D CB -0.021 40.783 40.800 0.008 0.000 0.924 96 D HN 0.180 nan 8.370 nan 0.000 0.515 97 D N 0.359 120.764 120.400 0.009 0.000 2.339 97 D HA 0.017 4.657 4.640 -0.000 0.000 0.217 97 D C 0.491 176.817 176.300 0.043 0.000 1.050 97 D CA 0.016 54.027 54.000 0.019 0.000 0.856 97 D CB 0.963 41.768 40.800 0.009 0.000 0.922 97 D HN 0.001 nan 8.370 nan 0.000 0.518 98 V N 2.993 122.929 119.914 0.038 0.000 2.529 98 V HA -0.068 4.052 4.120 -0.000 0.000 0.292 98 V C 0.735 176.916 176.094 0.145 0.000 1.028 98 V CA -0.293 62.060 62.300 0.088 0.000 1.074 98 V CB 0.739 32.580 31.823 0.029 0.000 0.958 98 V HN 0.038 nan 8.190 nan 0.000 0.481 99 I N 6.405 127.113 120.570 0.229 0.000 2.587 99 I HA 0.104 4.274 4.170 -0.000 0.000 0.284 99 I C 1.699 177.872 176.117 0.093 0.000 1.134 99 I CA 0.479 61.836 61.300 0.096 0.000 1.410 99 I CB -0.234 37.755 38.000 -0.017 0.000 1.392 99 I HN 0.692 nan 8.210 nan 0.000 0.545 100 R N 4.714 125.252 120.500 0.064 0.000 2.133 100 R HA -0.233 4.107 4.340 -0.000 0.000 0.245 100 R C 1.080 177.471 176.300 0.152 0.000 1.137 100 R CA 2.317 58.495 56.100 0.130 0.000 0.947 100 R CB -0.233 30.069 30.300 0.003 0.000 0.865 100 R HN 0.805 nan 8.270 nan 0.000 0.437 101 N N -0.260 118.454 118.700 0.024 0.000 2.321 101 N HA 0.091 4.831 4.740 -0.000 0.000 0.242 101 N C 0.026 175.468 175.510 -0.113 0.000 1.141 101 N CA -0.329 52.709 53.050 -0.020 0.000 0.864 101 N CB 0.817 39.231 38.487 -0.121 0.000 1.100 101 N HN 0.047 nan 8.380 nan 0.000 0.510 102 G N 0.366 109.113 108.800 -0.089 0.000 2.483 102 G HA2 0.366 4.326 3.960 -0.000 0.000 0.248 102 G HA3 0.366 4.326 3.960 -0.000 0.000 0.248 102 G C -0.559 174.232 174.900 -0.181 0.000 1.248 102 G CA -0.256 44.697 45.100 -0.245 0.000 0.838 102 G HN 0.158 nan 8.290 nan 0.000 0.566 103 V N 2.994 122.712 119.914 -0.327 0.000 2.385 103 V HA 0.179 4.299 4.120 -0.000 0.000 0.277 103 V C -1.071 174.827 176.094 -0.327 0.000 1.012 103 V CA -0.755 61.431 62.300 -0.190 0.000 0.832 103 V CB 0.347 32.074 31.823 -0.160 0.000 1.028 103 V HN 0.668 nan 8.190 nan 0.000 0.436 104 Y N 5.071 125.273 120.300 -0.164 0.000 2.402 104 Y HA 0.515 5.065 4.550 0.000 0.000 0.333 104 Y C 0.391 176.194 175.900 -0.161 0.000 1.076 104 Y CA 0.037 58.030 58.100 -0.178 0.000 1.299 104 Y CB 0.697 39.093 38.460 -0.107 0.000 1.197 104 Y HN 0.439 nan 8.280 nan 0.000 0.517 105 L N 2.170 123.325 121.223 -0.113 0.000 2.303 105 L HA 0.800 5.140 4.340 -0.000 0.000 0.266 105 L C -0.060 176.953 176.870 0.239 0.000 1.011 105 L CA -0.871 53.953 54.840 -0.028 0.000 0.818 105 L CB 2.359 44.228 42.059 -0.318 0.000 1.326 105 L HN 0.512 nan 8.230 nan 0.000 0.435 106 T N 1.140 115.895 114.554 0.336 0.000 3.041 106 T HA 0.441 4.791 4.350 -0.000 0.000 0.321 106 T C -2.824 172.075 174.700 0.332 0.000 1.184 106 T CA -1.230 61.084 62.100 0.356 0.000 1.050 106 T CB 2.015 70.997 68.868 0.189 0.000 1.159 106 T HN 0.335 nan 8.240 nan 0.000 0.469 107 P HA 0.159 nan 4.420 nan 0.000 0.272 107 P C 0.061 177.644 177.300 0.471 0.000 1.254 107 P CA 0.074 63.272 63.100 0.162 0.000 0.795 107 P CB 0.606 32.334 31.700 0.046 0.000 1.022 108 H N -2.608 116.623 119.070 0.268 0.000 2.539 108 H HA 0.087 4.642 4.556 -0.001 0.000 0.269 108 H C 1.190 176.639 175.328 0.201 0.000 0.980 108 H CA -0.387 55.832 56.048 0.284 0.000 1.152 108 H CB 0.403 30.276 29.762 0.185 0.000 1.407 108 H HN 0.466 nan 8.280 nan 0.000 0.564 109 Q N 1.847 121.813 119.800 0.276 0.000 2.330 109 Q HA 0.023 4.363 4.340 -0.000 0.000 0.279 109 Q C -0.543 175.477 176.000 0.033 0.000 1.024 109 Q CA -0.442 55.434 55.803 0.122 0.000 0.900 109 Q CB 0.660 29.442 28.738 0.072 0.000 1.221 109 Q HN 0.244 nan 8.270 nan 0.000 0.396 110 L N 7.161 128.292 121.223 -0.152 0.000 2.439 110 L HA 0.338 4.678 4.340 -0.000 0.000 0.269 110 L C -1.973 174.766 176.870 -0.219 0.000 1.179 110 L CA -1.230 53.352 54.840 -0.430 0.000 0.828 110 L CB 0.618 42.482 42.059 -0.325 0.000 1.106 110 L HN 0.720 nan 8.230 nan 0.000 0.467 111 P HA 0.121 nan 4.420 nan 0.000 0.274 111 P C -1.627 175.649 177.300 -0.040 0.000 1.256 111 P CA -0.467 62.628 63.100 -0.009 0.000 0.795 111 P CB 0.515 32.240 31.700 0.043 0.000 1.038 112 K N 1.671 122.072 120.400 0.001 0.000 2.347 112 K HA 0.512 4.832 4.320 -0.000 0.000 0.262 112 K C -0.307 176.293 176.600 -0.002 0.000 1.052 112 K CA -0.321 55.959 56.287 -0.012 0.000 0.946 112 K CB 0.433 32.926 32.500 -0.010 0.000 1.220 112 K HN 0.407 nan 8.250 nan 0.000 0.450 113 I N 2.060 122.627 120.570 -0.006 0.000 2.474 113 I HA 0.339 4.509 4.170 -0.000 0.000 0.294 113 I C 0.258 176.377 176.117 0.002 0.000 1.005 113 I CA -0.673 60.629 61.300 0.003 0.000 1.113 113 I CB 2.129 40.134 38.000 0.010 0.000 1.289 113 I HN 0.584 nan 8.210 nan 0.000 0.436 114 T N 2.408 116.966 114.554 0.006 0.000 2.841 114 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 114 T C -0.405 174.303 174.700 0.012 0.000 1.166 114 T CA -0.803 61.300 62.100 0.006 0.000 1.007 114 T CB 1.384 70.253 68.868 0.002 0.000 1.253 114 T HN 0.155 nan 8.240 nan 0.000 0.511 115 I N 2.166 122.744 120.570 0.013 0.000 2.741 115 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 115 I C 1.667 177.794 176.117 0.017 0.000 1.192 115 I CA 1.913 63.224 61.300 0.018 0.000 1.426 115 I CB 0.016 38.026 38.000 0.016 0.000 1.367 115 I HN 1.202 nan 8.210 nan 0.000 0.563 116 G N 3.300 112.113 108.800 0.021 0.000 2.218 116 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 116 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 116 G C 0.618 175.528 174.900 0.017 0.000 0.994 116 G CA -0.023 45.089 45.100 0.020 0.000 0.637 116 G HN 0.624 nan 8.290 nan 0.000 0.505 117 T N 2.525 117.088 114.554 0.015 0.000 2.946 117 T HA 0.455 4.805 4.350 -0.000 0.000 0.311 117 T C 0.904 175.607 174.700 0.006 0.000 1.063 117 T CA 1.208 63.313 62.100 0.009 0.000 1.139 117 T CB 0.892 69.766 68.868 0.010 0.000 0.994 117 T HN 0.987 nan 8.240 nan 0.000 0.547 118 T N 1.012 115.564 114.554 -0.004 0.000 2.867 118 T HA 0.693 5.043 4.350 -0.000 0.000 0.282 118 T C -0.230 174.438 174.700 -0.054 0.000 1.000 118 T CA -0.925 61.165 62.100 -0.017 0.000 1.042 118 T CB 0.635 69.498 68.868 -0.008 0.000 0.973 118 T HN 0.441 nan 8.240 nan 0.000 0.465 119 I N 2.723 123.229 120.570 -0.107 0.000 2.390 119 I HA 0.275 4.445 4.170 -0.000 0.000 0.283 119 I C -0.566 175.361 176.117 -0.316 0.000 1.016 119 I CA -0.847 60.305 61.300 -0.247 0.000 1.151 119 I CB 1.254 39.036 38.000 -0.364 0.000 1.293 119 I HN 0.628 nan 8.210 nan 0.000 0.458 120 D N 6.536 126.794 120.400 -0.237 0.000 2.280 120 D HA 0.174 4.814 4.640 -0.000 0.000 0.243 120 D C -0.699 175.483 176.300 -0.197 0.000 1.129 120 D CA -0.089 53.830 54.000 -0.134 0.000 0.848 120 D CB 1.248 42.025 40.800 -0.038 0.000 1.107 120 D HN 0.331 nan 8.370 nan 0.000 0.471 121 Y N 2.023 122.290 120.300 -0.054 0.000 2.714 121 Y HA 0.194 4.744 4.550 0.001 0.000 0.333 121 Y C 0.542 176.481 175.900 0.066 0.000 1.220 121 Y CA -0.520 57.583 58.100 0.004 0.000 1.513 121 Y CB 0.105 38.577 38.460 0.021 0.000 1.435 121 Y HN 0.139 nan 8.280 nan 0.000 0.489 122 L N 3.809 125.126 121.223 0.157 0.000 2.404 122 L HA 0.216 4.556 4.340 -0.000 0.000 0.277 122 L C 0.165 177.134 176.870 0.165 0.000 1.184 122 L CA -0.380 54.549 54.840 0.150 0.000 1.013 122 L CB -0.621 41.516 42.059 0.129 0.000 1.318 122 L HN 0.298 nan 8.230 nan 0.000 0.435 123 V N 0.000 120.004 119.914 0.150 0.000 2.409 123 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 123 V CA 0.000 62.372 62.300 0.120 0.000 1.235 123 V CB 0.000 31.888 31.823 0.108 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556