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 1zes_1_B DATA FIRST_RESID 3 DATA SEQUENCE RRILVVEDEA PIREMVCFVL EQNGFQPVEA EDYDSAVNQL NXXWPDLILL DATA SEQUENCE DWMLPGGSGI QFIKHLKRES MTRDIPVVML TARGEEEDRV RGLETGADDY DATA SEQUENCE ITKPFSPKEL VARIKAVMRR 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.428 176.300 0.213 0.000 0.893 3 R CA 0.000 56.208 56.100 0.180 0.000 0.921 3 R CB 0.000 30.324 30.300 0.041 0.000 0.687 4 R N 0.899 121.472 120.500 0.122 0.000 2.254 4 R HA 0.745 5.087 4.340 0.003 0.000 0.318 4 R C -0.720 175.609 176.300 0.049 0.000 1.031 4 R CA -0.189 55.958 56.100 0.079 0.000 0.905 4 R CB 0.589 30.916 30.300 0.044 0.000 1.050 4 R HN 0.358 nan 8.270 nan 0.000 0.456 5 I N 5.755 126.336 120.570 0.019 0.000 2.418 5 I HA 0.216 4.388 4.170 0.003 0.000 0.287 5 I C -1.012 175.076 176.117 -0.047 0.000 1.008 5 I CA -1.192 60.076 61.300 -0.053 0.000 1.104 5 I CB 1.916 39.819 38.000 -0.161 0.000 1.264 5 I HN 0.482 nan 8.210 nan 0.000 0.438 6 L N 8.814 130.008 121.223 -0.049 0.000 2.260 6 L HA 0.418 4.760 4.340 0.003 0.000 0.289 6 L C -0.640 176.179 176.870 -0.085 0.000 1.057 6 L CA -0.052 54.756 54.840 -0.053 0.000 0.811 6 L CB 1.115 43.155 42.059 -0.033 0.000 1.184 6 L HN 0.316 nan 8.230 nan 0.000 0.429 7 V N 6.543 126.404 119.914 -0.087 0.000 2.334 7 V HA 0.296 4.418 4.120 0.003 0.000 0.267 7 V C -0.070 175.953 176.094 -0.118 0.000 1.040 7 V CA -0.586 61.654 62.300 -0.100 0.000 0.866 7 V CB 1.155 32.934 31.823 -0.073 0.000 1.019 7 V HN 0.530 nan 8.190 nan 0.000 0.468 8 V N 4.733 124.554 119.914 -0.155 0.000 2.304 8 V HA 0.593 4.715 4.120 0.003 0.000 0.269 8 V C -0.165 175.846 176.094 -0.139 0.000 1.036 8 V CA -0.261 61.919 62.300 -0.201 0.000 0.840 8 V CB 1.013 32.623 31.823 -0.354 0.000 1.036 8 V HN 0.980 nan 8.190 nan 0.000 0.466 9 E N 3.444 123.585 120.200 -0.098 0.000 2.311 9 E HA 0.258 4.610 4.350 0.003 0.000 0.281 9 E C 0.291 176.870 176.600 -0.035 0.000 0.905 9 E CA -0.488 55.881 56.400 -0.053 0.000 0.778 9 E CB 1.606 31.285 29.700 -0.036 0.000 1.240 9 E HN 0.544 nan 8.360 nan 0.000 0.410 10 D N 3.327 123.717 120.400 -0.018 0.000 2.234 10 D HA -0.099 4.542 4.640 0.003 0.000 0.205 10 D C -0.381 175.918 176.300 -0.002 0.000 0.962 10 D CA 0.442 54.437 54.000 -0.009 0.000 0.855 10 D CB 0.222 41.024 40.800 0.004 0.000 0.951 10 D HN 0.517 nan 8.370 nan 0.000 0.500 11 E N 0.523 120.726 120.200 0.004 0.000 2.052 11 E HA 0.376 4.727 4.350 0.003 0.000 0.283 11 E C 0.774 177.379 176.600 0.008 0.000 1.071 11 E CA -0.322 56.083 56.400 0.008 0.000 0.851 11 E CB 1.528 31.236 29.700 0.014 0.000 1.066 11 E HN 0.189 nan 8.360 nan 0.000 0.396 12 A N 6.462 129.284 122.820 0.004 0.000 1.896 12 A HA -0.197 4.125 4.320 0.003 0.000 0.220 12 A C -0.435 177.155 177.584 0.010 0.000 1.206 12 A CA 1.613 53.653 52.037 0.005 0.000 0.647 12 A CB -1.321 17.680 19.000 0.002 0.000 0.828 12 A HN 0.482 nan 8.150 nan 0.000 0.455 13 P HA -0.120 nan 4.420 nan 0.000 0.217 13 P C 1.359 178.673 177.300 0.023 0.000 1.150 13 P CA 0.895 63.999 63.100 0.007 0.000 0.832 13 P CB -0.081 31.619 31.700 -0.001 0.000 0.787 14 I N -0.596 119.994 120.570 0.033 0.000 2.202 14 I HA -0.166 4.005 4.170 0.003 0.000 0.242 14 I C 2.543 178.704 176.117 0.073 0.000 1.091 14 I CA 1.464 62.802 61.300 0.064 0.000 1.368 14 I CB -1.343 36.700 38.000 0.071 0.000 1.058 14 I HN -0.008 nan 8.210 nan 0.000 0.410 15 R N 1.202 121.727 120.500 0.042 0.000 2.091 15 R HA -0.188 4.154 4.340 0.003 0.000 0.238 15 R C 2.120 178.448 176.300 0.047 0.000 1.136 15 R CA 1.686 57.803 56.100 0.029 0.000 0.959 15 R CB -0.018 30.285 30.300 0.005 0.000 0.856 15 R HN 0.426 nan 8.270 nan 0.000 0.437 16 E N 0.093 120.323 120.200 0.049 0.000 2.107 16 E HA -0.205 4.146 4.350 0.003 0.000 0.191 16 E C 2.019 178.683 176.600 0.107 0.000 0.982 16 E CA 1.169 57.607 56.400 0.065 0.000 0.809 16 E CB -0.118 29.606 29.700 0.040 0.000 0.756 16 E HN 0.410 nan 8.360 nan 0.000 0.459 17 M N 0.919 120.576 119.600 0.096 0.000 2.086 17 M HA -0.170 4.312 4.480 0.003 0.000 0.261 17 M C 2.236 178.662 176.300 0.211 0.000 1.067 17 M CA 1.383 56.763 55.300 0.134 0.000 1.116 17 M CB 0.016 32.671 32.600 0.092 0.000 1.348 17 M HN -0.015 nan 8.290 nan 0.000 0.407 18 V N 0.286 120.308 119.914 0.180 0.000 2.287 18 V HA -0.350 3.772 4.120 0.003 0.000 0.248 18 V C 2.485 178.646 176.094 0.113 0.000 1.053 18 V CA 2.019 64.413 62.300 0.157 0.000 1.027 18 V CB -1.020 30.842 31.823 0.064 0.000 0.646 18 V HN 0.692 nan 8.190 nan 0.000 0.447 19 C N -0.588 118.771 119.300 0.099 0.000 2.413 19 C HA -0.212 4.250 4.460 0.003 0.000 0.276 19 C C 2.545 177.612 174.990 0.128 0.000 1.248 19 C CA 1.374 60.445 59.018 0.088 0.000 1.742 19 C CB -1.285 26.503 27.740 0.080 0.000 2.017 19 C HN 0.661 nan 8.230 nan 0.000 0.481 20 F N 1.460 121.438 119.950 0.047 0.000 2.102 20 F HA -0.148 4.380 4.527 0.002 0.000 0.298 20 F C 2.262 178.103 175.800 0.068 0.000 1.105 20 F CA 1.764 59.794 58.000 0.050 0.000 1.239 20 F CB -0.455 38.570 39.000 0.042 0.000 0.991 20 F HN 0.022 nan 8.300 nan 0.000 0.474 21 V N 0.857 120.884 119.914 0.189 0.000 2.332 21 V HA -0.324 3.798 4.120 0.003 0.000 0.248 21 V C 2.461 178.582 176.094 0.045 0.000 1.055 21 V CA 2.025 64.394 62.300 0.116 0.000 1.038 21 V CB -0.719 31.233 31.823 0.214 0.000 0.651 21 V HN 0.389 nan 8.190 nan 0.000 0.450 22 L N -0.580 120.679 121.223 0.062 0.000 2.056 22 L HA -0.187 4.155 4.340 0.003 0.000 0.207 22 L C 2.561 179.522 176.870 0.152 0.000 1.078 22 L CA 1.677 56.597 54.840 0.133 0.000 0.749 22 L CB -0.668 41.413 42.059 0.037 0.000 0.901 22 L HN 0.358 nan 8.230 nan 0.000 0.433 23 E N -0.063 120.134 120.200 -0.005 0.000 2.070 23 E HA -0.296 4.056 4.350 0.003 0.000 0.197 23 E C 2.246 178.742 176.600 -0.173 0.000 1.004 23 E CA 1.360 57.704 56.400 -0.093 0.000 0.805 23 E CB -0.103 29.498 29.700 -0.165 0.000 0.744 23 E HN 0.505 nan 8.360 nan 0.000 0.451 24 Q N 0.087 119.708 119.800 -0.298 0.000 2.197 24 Q HA -0.122 4.219 4.340 0.003 0.000 0.207 24 Q C 1.146 177.078 176.000 -0.113 0.000 0.984 24 Q CA 0.847 56.497 55.803 -0.255 0.000 0.869 24 Q CB -0.008 28.576 28.738 -0.256 0.000 0.906 24 Q HN 0.241 nan 8.270 nan 0.000 0.426 25 N N -1.195 117.481 118.700 -0.039 0.000 2.251 25 N HA 0.083 4.825 4.740 0.003 0.000 0.217 25 N C 0.324 175.698 175.510 -0.227 0.000 1.124 25 N CA 0.738 53.771 53.050 -0.027 0.000 0.843 25 N CB 1.490 40.066 38.487 0.148 0.000 1.024 25 N HN 0.352 nan 8.380 nan 0.000 0.501 26 G N 0.577 109.255 108.800 -0.204 0.000 2.157 26 G HA2 -0.257 3.705 3.960 0.003 0.000 0.248 26 G HA3 -0.257 3.705 3.960 0.003 0.000 0.248 26 G C -0.124 174.558 174.900 -0.363 0.000 0.979 26 G CA -0.231 44.691 45.100 -0.297 0.000 0.650 26 G HN 0.233 nan 8.290 nan 0.000 0.529 27 F N 0.498 120.419 119.950 -0.048 0.000 2.403 27 F HA 0.643 5.171 4.527 0.002 0.000 0.326 27 F C 0.979 176.756 175.800 -0.039 0.000 1.081 27 F CA -0.511 57.465 58.000 -0.038 0.000 1.041 27 F CB 1.132 40.111 39.000 -0.036 0.000 1.234 27 F HN 0.004 nan 8.300 nan 0.000 0.503 28 Q N 2.725 122.634 119.800 0.182 0.000 2.456 28 Q HA 0.345 4.686 4.340 0.003 0.000 0.252 28 Q C -2.618 173.426 176.000 0.073 0.000 1.042 28 Q CA -2.071 53.785 55.803 0.087 0.000 0.766 28 Q CB 1.531 30.299 28.738 0.051 0.000 1.196 28 Q HN 0.189 nan 8.270 nan 0.000 0.504 29 P HA 0.188 nan 4.420 nan 0.000 0.281 29 P C -0.818 176.489 177.300 0.012 0.000 1.249 29 P CA -0.482 62.631 63.100 0.021 0.000 0.810 29 P CB 1.124 32.833 31.700 0.016 0.000 1.008 30 V N -1.500 118.411 119.914 -0.004 0.000 2.823 30 V HA 0.601 4.722 4.120 0.003 0.000 0.312 30 V C -0.407 175.671 176.094 -0.026 0.000 1.072 30 V CA -0.960 61.334 62.300 -0.009 0.000 0.937 30 V CB 2.054 33.872 31.823 -0.009 0.000 1.013 30 V HN 0.378 nan 8.190 nan 0.000 0.430 31 E N 1.575 121.760 120.200 -0.025 0.000 2.191 31 E HA 0.797 5.149 4.350 0.003 0.000 0.274 31 E C -0.522 176.044 176.600 -0.056 0.000 0.948 31 E CA -0.751 55.626 56.400 -0.037 0.000 0.802 31 E CB 2.164 31.852 29.700 -0.020 0.000 1.137 31 E HN 1.137 nan 8.360 nan 0.000 0.397 32 A N 1.934 124.703 122.820 -0.084 0.000 2.422 32 A HA 0.292 4.614 4.320 0.003 0.000 0.302 32 A C 0.097 177.622 177.584 -0.098 0.000 1.041 32 A CA -0.693 51.281 52.037 -0.106 0.000 0.708 32 A CB 0.888 19.783 19.000 -0.175 0.000 1.257 32 A HN 0.844 nan 8.150 nan 0.000 0.414 33 E N 0.780 120.936 120.200 -0.073 0.000 2.498 33 E HA 0.261 4.612 4.350 0.003 0.000 0.203 33 E C -0.367 176.207 176.600 -0.044 0.000 1.013 33 E CA 0.447 56.817 56.400 -0.050 0.000 0.927 33 E CB 0.143 29.826 29.700 -0.027 0.000 1.012 33 E HN 0.669 nan 8.360 nan 0.000 0.482 34 D N -1.670 118.694 120.400 -0.061 0.000 2.713 34 D HA -0.007 4.635 4.640 0.003 0.000 0.306 34 D C 0.031 176.301 176.300 -0.050 0.000 1.299 34 D CA -0.855 53.129 54.000 -0.025 0.000 0.823 34 D CB -0.182 40.627 40.800 0.016 0.000 1.353 34 D HN -0.140 nan 8.370 nan 0.000 0.447 35 Y N 0.592 120.825 120.300 -0.112 0.000 2.070 35 Y HA -0.179 4.372 4.550 0.002 0.000 0.280 35 Y C 1.581 177.415 175.900 -0.110 0.000 1.148 35 Y CA 2.364 60.383 58.100 -0.136 0.000 1.125 35 Y CB -0.273 38.159 38.460 -0.046 0.000 0.975 35 Y HN 0.354 nan 8.280 nan 0.000 0.492 36 D N -0.581 119.934 120.400 0.191 0.000 2.158 36 D HA -0.186 4.456 4.640 0.003 0.000 0.197 36 D C 2.293 178.581 176.300 -0.021 0.000 0.995 36 D CA 1.759 55.818 54.000 0.099 0.000 0.846 36 D CB -0.354 40.513 40.800 0.112 0.000 0.941 36 D HN 0.354 nan 8.370 nan 0.000 0.456 37 S N 0.549 116.220 115.700 -0.049 0.000 2.382 37 S HA -0.121 4.351 4.470 0.003 0.000 0.228 37 S C 2.110 176.630 174.600 -0.135 0.000 1.027 37 S CA 1.034 59.190 58.200 -0.073 0.000 0.991 37 S CB -0.098 63.060 63.200 -0.071 0.000 0.823 37 S HN 0.386 nan 8.310 nan 0.000 0.469 38 A N 1.201 123.862 122.820 -0.264 0.000 1.873 38 A HA -0.006 4.316 4.320 0.003 0.000 0.215 38 A C 2.334 179.806 177.584 -0.187 0.000 1.186 38 A CA 1.361 53.155 52.037 -0.405 0.000 0.616 38 A CB -0.883 17.531 19.000 -0.975 0.000 0.823 38 A HN 0.335 nan 8.150 nan 0.000 0.442 39 V N 1.175 121.002 119.914 -0.144 0.000 2.332 39 V HA -0.280 3.841 4.120 0.003 0.000 0.248 39 V C 2.277 178.380 176.094 0.016 0.000 1.055 39 V CA 2.182 64.474 62.300 -0.013 0.000 1.038 39 V CB -1.062 30.705 31.823 -0.094 0.000 0.651 39 V HN 0.534 nan 8.190 nan 0.000 0.450 40 N N 0.049 118.745 118.700 -0.007 0.000 2.166 40 N HA -0.187 4.554 4.740 0.003 0.000 0.186 40 N C 1.888 177.401 175.510 0.005 0.000 1.019 40 N CA 1.208 54.262 53.050 0.007 0.000 0.856 40 N CB -0.353 38.135 38.487 0.002 0.000 0.993 40 N HN 0.473 nan 8.380 nan 0.000 0.426 41 Q N 0.387 120.180 119.800 -0.013 0.000 2.472 41 Q HA 0.178 4.519 4.340 0.003 0.000 0.208 41 Q C -0.074 175.932 176.000 0.011 0.000 0.958 41 Q CA 0.168 55.964 55.803 -0.012 0.000 0.932 41 Q CB -0.049 28.664 28.738 -0.042 0.000 1.007 41 Q HN 0.324 nan 8.270 nan 0.000 0.508 42 L N 1.776 123.021 121.223 0.036 0.000 2.415 42 L HA 0.194 4.536 4.340 0.003 0.000 0.269 42 L C -0.458 176.433 176.870 0.034 0.000 1.244 42 L CA -0.140 54.730 54.840 0.051 0.000 1.113 42 L CB -0.321 41.786 42.059 0.081 0.000 1.352 42 L HN 0.166 nan 8.230 nan 0.000 0.433 47 P HA 0.361 nan 4.420 nan 0.000 0.281 47 P C 0.170 177.479 177.300 0.016 0.000 1.249 47 P CA 0.360 63.469 63.100 0.016 0.000 0.810 47 P CB 1.906 33.612 31.700 0.010 0.000 1.008 48 D N 0.212 120.626 120.400 0.022 0.000 2.277 48 D HA 0.080 4.722 4.640 0.003 0.000 0.208 48 D C 0.539 176.844 176.300 0.009 0.000 0.962 48 D CA 1.037 55.052 54.000 0.025 0.000 0.865 48 D CB 0.502 41.334 40.800 0.053 0.000 0.939 48 D HN 0.237 nan 8.370 nan 0.000 0.510 49 L N 0.153 121.370 121.223 -0.009 0.000 2.545 49 L HA 0.362 4.704 4.340 0.003 0.000 0.258 49 L C -1.886 174.956 176.870 -0.047 0.000 0.942 49 L CA -0.579 54.240 54.840 -0.035 0.000 0.855 49 L CB 2.360 44.378 42.059 -0.068 0.000 1.374 49 L HN -0.302 nan 8.230 nan 0.000 0.411 50 I N 4.591 125.141 120.570 -0.033 0.000 2.362 50 I HA 0.347 4.518 4.170 0.003 0.000 0.289 50 I C -0.991 175.089 176.117 -0.062 0.000 0.994 50 I CA -0.617 60.669 61.300 -0.023 0.000 1.158 50 I CB 1.793 39.832 38.000 0.064 0.000 1.315 50 I HN 0.348 nan 8.210 nan 0.000 0.451 51 L N 8.080 129.241 121.223 -0.103 0.000 2.257 51 L HA 0.536 4.878 4.340 0.003 0.000 0.290 51 L C -1.089 175.703 176.870 -0.130 0.000 1.044 51 L CA -0.393 54.365 54.840 -0.138 0.000 0.810 51 L CB 1.163 43.115 42.059 -0.179 0.000 1.193 51 L HN 0.481 nan 8.230 nan 0.000 0.425 52 L N 4.970 126.120 121.223 -0.122 0.000 2.406 52 L HA 0.492 4.834 4.340 0.003 0.000 0.270 52 L C -0.722 176.090 176.870 -0.097 0.000 0.982 52 L CA -0.349 54.426 54.840 -0.107 0.000 0.843 52 L CB 1.434 43.466 42.059 -0.044 0.000 1.225 52 L HN 0.637 nan 8.230 nan 0.000 0.412 53 D N 3.155 123.508 120.400 -0.078 0.000 2.362 53 D HA -0.005 4.636 4.640 0.003 0.000 0.242 53 D C 0.301 176.652 176.300 0.086 0.000 1.132 53 D CA 0.051 54.044 54.000 -0.011 0.000 0.907 53 D CB 0.789 41.584 40.800 -0.009 0.000 1.195 53 D HN 0.580 nan 8.370 nan 0.000 0.429 54 W N 3.365 124.632 121.300 -0.056 0.000 2.587 54 W HA 0.129 4.790 4.660 0.002 0.000 0.307 54 W C 0.239 176.771 176.519 0.021 0.000 1.138 54 W CA 0.243 57.589 57.345 0.002 0.000 1.450 54 W CB -0.342 29.133 29.460 0.025 0.000 1.149 54 W HN 0.351 nan 8.180 nan 0.000 0.512 55 M N 2.522 122.361 119.600 0.399 0.000 2.266 55 M HA 0.202 4.683 4.480 0.003 0.000 0.340 55 M C -1.012 175.375 176.300 0.144 0.000 1.486 55 M CA 0.679 56.124 55.300 0.241 0.000 1.209 55 M CB 0.065 32.712 32.600 0.079 0.000 1.714 55 M HN -0.230 nan 8.290 nan 0.000 0.459 56 L N 4.788 126.096 121.223 0.142 0.000 2.409 56 L HA 0.631 4.973 4.340 0.003 0.000 0.262 56 L C -2.342 174.575 176.870 0.077 0.000 0.992 56 L CA -2.247 52.646 54.840 0.088 0.000 0.817 56 L CB 2.207 44.315 42.059 0.081 0.000 1.350 56 L HN 0.363 nan 8.230 nan 0.000 0.411 57 P HA 0.196 nan 4.420 nan 0.000 0.268 57 P C 0.724 178.057 177.300 0.054 0.000 1.204 57 P CA 0.526 63.650 63.100 0.041 0.000 0.768 57 P CB 0.880 32.597 31.700 0.029 0.000 0.842 58 G N 1.190 110.002 108.800 0.020 0.000 2.213 58 G HA2 0.115 4.077 3.960 0.003 0.000 0.236 58 G HA3 0.115 4.077 3.960 0.003 0.000 0.236 58 G C 0.314 175.104 174.900 -0.183 0.000 0.991 58 G CA -0.010 45.082 45.100 -0.013 0.000 0.629 58 G HN 1.081 nan 8.290 nan 0.000 0.517 59 G N -1.449 107.264 108.800 -0.144 0.000 2.329 59 G HA2 0.606 4.568 3.960 0.003 0.000 0.308 59 G HA3 0.606 4.568 3.960 0.003 0.000 0.308 59 G C -0.268 174.661 174.900 0.048 0.000 1.587 59 G CA 0.592 45.502 45.100 -0.317 0.000 0.978 59 G HN 1.903 nan 8.290 nan 0.000 0.685 60 S N -0.312 115.438 115.700 0.083 0.000 2.693 60 S HA 0.669 5.140 4.470 0.003 0.000 0.276 60 S C 1.774 176.462 174.600 0.147 0.000 1.192 60 S CA 0.551 58.841 58.200 0.151 0.000 0.994 60 S CB 1.570 64.840 63.200 0.117 0.000 1.012 60 S HN 2.107 nan 8.310 nan 0.000 0.550 61 G N 0.577 109.385 108.800 0.013 0.000 2.450 61 G HA2 -0.112 3.849 3.960 0.003 0.000 0.220 61 G HA3 -0.112 3.849 3.960 0.003 0.000 0.220 61 G C 1.176 176.003 174.900 -0.121 0.000 1.130 61 G CA 0.646 45.729 45.100 -0.028 0.000 0.760 61 G HN 0.622 nan 8.290 nan 0.000 0.557 62 I N 0.791 121.108 120.570 -0.422 0.000 2.127 62 I HA -0.155 4.016 4.170 0.003 0.000 0.241 62 I C 2.851 178.912 176.117 -0.094 0.000 1.075 62 I CA 1.080 62.158 61.300 -0.371 0.000 1.334 62 I CB -1.117 36.547 38.000 -0.560 0.000 1.040 62 I HN 0.193 nan 8.210 nan 0.000 0.405 63 Q N -0.236 119.571 119.800 0.011 0.000 2.096 63 Q HA -0.211 4.131 4.340 0.003 0.000 0.204 63 Q C 2.215 178.386 176.000 0.286 0.000 0.982 63 Q CA 1.466 57.352 55.803 0.138 0.000 0.850 63 Q CB -0.904 27.901 28.738 0.113 0.000 0.901 63 Q HN 0.455 nan 8.270 nan 0.000 0.422 64 F N 1.019 121.089 119.950 0.200 0.000 2.134 64 F HA -0.172 4.357 4.527 0.002 0.000 0.299 64 F C 2.066 177.864 175.800 -0.003 0.000 1.097 64 F CA 0.949 58.950 58.000 0.003 0.000 1.264 64 F CB -0.243 38.642 39.000 -0.191 0.000 1.001 64 F HN -0.019 nan 8.300 nan 0.000 0.479 65 I N 0.127 120.694 120.570 -0.005 0.000 2.163 65 I HA -0.360 3.812 4.170 0.003 0.000 0.243 65 I C 2.336 178.402 176.117 -0.085 0.000 1.085 65 I CA 1.645 62.897 61.300 -0.081 0.000 1.347 65 I CB -0.582 37.389 38.000 -0.047 0.000 1.044 65 I HN 0.082 nan 8.210 nan 0.000 0.408 66 K N -0.291 120.089 120.400 -0.033 0.000 2.103 66 K HA -0.270 4.052 4.320 0.003 0.000 0.207 66 K C 2.087 178.674 176.600 -0.021 0.000 1.048 66 K CA 1.828 58.102 56.287 -0.022 0.000 0.930 66 K CB -0.445 32.056 32.500 0.002 0.000 0.716 66 K HN 0.449 nan 8.250 nan 0.000 0.444 67 H N 0.926 119.921 119.070 -0.124 0.000 2.267 67 H HA -0.090 4.468 4.556 0.002 0.000 0.297 67 H C 1.981 177.160 175.328 -0.248 0.000 1.080 67 H CA 1.776 57.726 56.048 -0.162 0.000 1.278 67 H CB -0.082 29.580 29.762 -0.167 0.000 1.365 67 H HN 0.022 nan 8.280 nan 0.000 0.489 68 L N 0.215 121.352 121.223 -0.143 0.000 2.042 68 L HA -0.200 4.141 4.340 0.003 0.000 0.210 68 L C 2.351 179.139 176.870 -0.137 0.000 1.076 68 L CA 1.269 55.999 54.840 -0.182 0.000 0.749 68 L CB -0.296 41.600 42.059 -0.271 0.000 0.893 68 L HN 0.293 nan 8.230 nan 0.000 0.432 69 K N 0.407 120.738 120.400 -0.115 0.000 2.296 69 K HA -0.074 4.247 4.320 0.003 0.000 0.200 69 K C 1.974 178.522 176.600 -0.086 0.000 1.048 69 K CA 0.889 57.125 56.287 -0.085 0.000 0.966 69 K CB -0.188 32.273 32.500 -0.064 0.000 0.754 69 K HN 0.487 nan 8.250 nan 0.000 0.466 70 R N 1.051 121.486 120.500 -0.108 0.000 2.240 70 R HA 0.029 4.370 4.340 0.003 0.000 0.203 70 R C 0.422 176.652 176.300 -0.117 0.000 1.011 70 R CA 0.364 56.401 56.100 -0.104 0.000 1.007 70 R CB -0.070 30.171 30.300 -0.099 0.000 0.911 70 R HN -0.128 nan 8.270 nan 0.000 0.468 71 E N 1.891 122.004 120.200 -0.144 0.000 2.115 71 E HA 0.057 4.409 4.350 0.003 0.000 0.282 71 E C 0.717 177.265 176.600 -0.086 0.000 0.987 71 E CA -0.236 56.087 56.400 -0.128 0.000 0.797 71 E CB 1.608 31.204 29.700 -0.173 0.000 1.086 71 E HN 0.194 nan 8.360 nan 0.000 0.397 72 S N 5.319 120.980 115.700 -0.065 0.000 2.380 72 S HA -0.249 4.222 4.470 0.003 0.000 0.229 72 S C 1.545 176.120 174.600 -0.042 0.000 1.043 72 S CA 1.250 59.421 58.200 -0.048 0.000 1.038 72 S CB -0.271 62.906 63.200 -0.038 0.000 0.872 72 S HN 0.650 nan 8.310 nan 0.000 0.456 73 M N 1.903 121.477 119.600 -0.043 0.000 2.562 73 M HA 0.064 4.545 4.480 0.003 0.000 0.257 73 M C 1.845 178.126 176.300 -0.032 0.000 1.099 73 M CA 1.504 56.785 55.300 -0.031 0.000 1.099 73 M CB -1.273 31.312 32.600 -0.025 0.000 1.427 73 M HN 0.786 nan 8.290 nan 0.000 0.489 74 T N -4.374 110.153 114.554 -0.046 0.000 3.003 74 T HA 0.179 4.531 4.350 0.003 0.000 0.261 74 T C 1.691 176.358 174.700 -0.055 0.000 1.003 74 T CA -0.285 61.786 62.100 -0.048 0.000 0.917 74 T CB 0.129 68.960 68.868 -0.060 0.000 1.084 74 T HN 0.238 nan 8.240 nan 0.000 0.522 75 R N 1.728 122.194 120.500 -0.055 0.000 2.170 75 R HA -0.117 4.225 4.340 0.003 0.000 0.242 75 R C 2.011 178.288 176.300 -0.038 0.000 1.145 75 R CA 1.943 58.012 56.100 -0.052 0.000 0.984 75 R CB -0.577 29.694 30.300 -0.047 0.000 0.869 75 R HN 0.704 nan 8.270 nan 0.000 0.455 76 D N -0.256 120.126 120.400 -0.029 0.000 2.379 76 D HA 0.175 4.816 4.640 0.003 0.000 0.208 76 D C 0.667 176.958 176.300 -0.016 0.000 1.065 76 D CA -0.150 53.838 54.000 -0.020 0.000 0.848 76 D CB 0.033 40.824 40.800 -0.015 0.000 0.949 76 D HN 0.171 nan 8.370 nan 0.000 0.509 77 I N 2.215 122.774 120.570 -0.020 0.000 2.517 77 I HA 0.217 4.389 4.170 0.003 0.000 0.285 77 I C -1.909 174.201 176.117 -0.012 0.000 1.106 77 I CA -1.685 59.607 61.300 -0.012 0.000 1.402 77 I CB 1.295 39.289 38.000 -0.010 0.000 1.399 77 I HN 0.108 nan 8.210 nan 0.000 0.535 78 P HA 0.170 nan 4.420 nan 0.000 0.274 78 P C -0.869 176.424 177.300 -0.013 0.000 1.231 78 P CA -0.160 62.934 63.100 -0.011 0.000 0.790 78 P CB 1.362 33.056 31.700 -0.009 0.000 0.951 79 V N 2.769 122.676 119.914 -0.011 0.000 2.525 79 V HA 0.247 4.368 4.120 0.003 0.000 0.299 79 V C 0.019 176.102 176.094 -0.019 0.000 1.034 79 V CA -0.709 61.586 62.300 -0.008 0.000 0.863 79 V CB 2.219 34.047 31.823 0.009 0.000 0.999 79 V HN 0.253 nan 8.190 nan 0.000 0.423 80 V N 5.860 125.745 119.914 -0.048 0.000 2.357 80 V HA 0.444 4.565 4.120 0.003 0.000 0.284 80 V C 0.239 176.272 176.094 -0.101 0.000 1.018 80 V CA -0.425 61.837 62.300 -0.065 0.000 0.841 80 V CB 1.643 33.407 31.823 -0.098 0.000 0.991 80 V HN 0.825 nan 8.190 nan 0.000 0.437 81 M N 5.372 124.904 119.600 -0.112 0.000 2.233 81 M HA 0.415 4.897 4.480 0.003 0.000 0.350 81 M C -0.804 175.304 176.300 -0.320 0.000 1.176 81 M CA -0.208 54.954 55.300 -0.230 0.000 1.150 81 M CB 0.958 33.349 32.600 -0.349 0.000 1.530 81 M HN 0.438 nan 8.290 nan 0.000 0.459 82 L N 3.264 124.318 121.223 -0.282 0.000 2.518 82 L HA 0.534 4.876 4.340 0.003 0.000 0.262 82 L C -0.921 175.847 176.870 -0.170 0.000 0.982 82 L CA 0.293 54.977 54.840 -0.260 0.000 0.873 82 L CB 1.767 43.649 42.059 -0.296 0.000 1.198 82 L HN 0.783 nan 8.230 nan 0.000 0.427 83 T N 2.218 116.678 114.554 -0.156 0.000 2.932 83 T HA 0.640 4.992 4.350 0.003 0.000 0.318 83 T C 0.759 175.459 174.700 -0.001 0.000 1.265 83 T CA 0.161 62.226 62.100 -0.058 0.000 1.036 83 T CB 1.659 70.509 68.868 -0.030 0.000 1.209 83 T HN 0.656 nan 8.240 nan 0.000 0.484 84 A N 3.027 125.856 122.820 0.016 0.000 2.168 84 A HA 0.193 4.514 4.320 0.003 0.000 0.215 84 A C 1.176 178.760 177.584 0.000 0.000 1.152 84 A CA 0.463 52.510 52.037 0.017 0.000 0.716 84 A CB -0.343 18.658 19.000 0.002 0.000 0.794 84 A HN 0.737 nan 8.150 nan 0.000 0.465 85 R N 0.169 120.655 120.500 -0.022 0.000 2.351 85 R HA 0.236 4.578 4.340 0.003 0.000 0.321 85 R C 0.843 177.218 176.300 0.126 0.000 1.182 85 R CA 0.383 56.442 56.100 -0.068 0.000 1.011 85 R CB 0.149 30.235 30.300 -0.356 0.000 1.048 85 R HN 0.281 nan 8.270 nan 0.000 0.490 86 G N 2.499 111.343 108.800 0.074 0.000 3.277 86 G HA2 -0.009 3.953 3.960 0.003 0.000 0.243 86 G HA3 -0.009 3.953 3.960 0.003 0.000 0.243 86 G C 0.218 175.153 174.900 0.058 0.000 1.107 86 G CA -0.220 44.953 45.100 0.123 0.000 0.771 86 G HN 0.443 nan 8.290 nan 0.000 0.544 87 E N 0.255 120.460 120.200 0.008 0.000 2.349 87 E HA 0.158 4.509 4.350 0.003 0.000 0.262 87 E C 1.025 177.606 176.600 -0.032 0.000 1.088 87 E CA -0.328 56.062 56.400 -0.015 0.000 0.899 87 E CB 1.349 31.030 29.700 -0.031 0.000 1.044 87 E HN 0.224 nan 8.360 nan 0.000 0.420 88 E N 2.056 122.238 120.200 -0.030 0.000 2.086 88 E HA -0.356 3.995 4.350 0.003 0.000 0.200 88 E C 1.985 178.552 176.600 -0.056 0.000 1.012 88 E CA 2.043 58.416 56.400 -0.044 0.000 0.812 88 E CB 0.066 29.750 29.700 -0.026 0.000 0.743 88 E HN 0.662 nan 8.360 nan 0.000 0.453 89 E N 1.276 121.459 120.200 -0.029 0.000 2.118 89 E HA -0.245 4.107 4.350 0.003 0.000 0.195 89 E C 1.678 178.287 176.600 0.014 0.000 0.992 89 E CA 1.744 58.140 56.400 -0.006 0.000 0.804 89 E CB -0.753 28.954 29.700 0.012 0.000 0.741 89 E HN 0.438 nan 8.360 nan 0.000 0.458 90 D N -0.026 120.374 120.400 -0.001 0.000 2.097 90 D HA -0.105 4.537 4.640 0.003 0.000 0.197 90 D C 2.214 178.430 176.300 -0.140 0.000 0.984 90 D CA 1.218 55.281 54.000 0.104 0.000 0.826 90 D CB -0.296 40.512 40.800 0.013 0.000 0.973 90 D HN 0.425 nan 8.370 nan 0.000 0.460 91 R N 0.687 120.876 120.500 -0.517 0.000 2.081 91 R HA -0.068 4.273 4.340 0.003 0.000 0.235 91 R C 2.506 178.478 176.300 -0.546 0.000 1.131 91 R CA 0.714 56.156 56.100 -1.097 0.000 0.960 91 R CB -0.574 29.385 30.300 -0.567 0.000 0.856 91 R HN 0.087 nan 8.270 nan 0.000 0.436 92 V N 1.479 121.250 119.914 -0.238 0.000 2.295 92 V HA -0.273 3.849 4.120 0.003 0.000 0.246 92 V C 2.493 178.551 176.094 -0.061 0.000 1.049 92 V CA 2.117 64.350 62.300 -0.112 0.000 1.024 92 V CB -0.561 31.229 31.823 -0.056 0.000 0.648 92 V HN 0.266 nan 8.190 nan 0.000 0.447 93 R N 1.400 121.897 120.500 -0.005 0.000 2.083 93 R HA -0.095 4.246 4.340 0.003 0.000 0.237 93 R C 2.231 178.535 176.300 0.006 0.000 1.137 93 R CA 2.209 58.337 56.100 0.047 0.000 0.951 93 R CB -1.381 29.023 30.300 0.175 0.000 0.851 93 R HN 0.404 nan 8.270 nan 0.000 0.434 94 G N 0.693 109.518 108.800 0.041 0.000 2.446 94 G HA2 -0.233 3.728 3.960 0.003 0.000 0.217 94 G HA3 -0.233 3.728 3.960 0.003 0.000 0.217 94 G C 1.483 176.434 174.900 0.086 0.000 1.168 94 G CA 1.147 46.318 45.100 0.118 0.000 0.771 94 G HN 0.324 nan 8.290 nan 0.000 0.551 95 L N 0.090 121.342 121.223 0.048 0.000 2.027 95 L HA -0.021 4.320 4.340 0.003 0.000 0.206 95 L C 2.887 179.763 176.870 0.010 0.000 1.074 95 L CA 1.063 55.924 54.840 0.036 0.000 0.745 95 L CB -0.322 41.742 42.059 0.008 0.000 0.898 95 L HN 0.104 nan 8.230 nan 0.000 0.433 96 E N -0.365 119.832 120.200 -0.005 0.000 2.268 96 E HA -0.140 4.212 4.350 0.003 0.000 0.195 96 E C 2.138 178.731 176.600 -0.012 0.000 0.995 96 E CA 1.344 57.739 56.400 -0.008 0.000 0.836 96 E CB -0.268 29.428 29.700 -0.007 0.000 0.763 96 E HN 0.476 nan 8.360 nan 0.000 0.491 97 T N -0.957 113.585 114.554 -0.020 0.000 2.951 97 T HA 0.066 4.418 4.350 0.003 0.000 0.268 97 T C 1.345 176.028 174.700 -0.028 0.000 1.073 97 T CA 1.297 63.377 62.100 -0.034 0.000 1.134 97 T CB 0.185 69.011 68.868 -0.070 0.000 0.884 97 T HN 0.407 nan 8.240 nan 0.000 0.479 98 G N 0.431 109.222 108.800 -0.015 0.000 2.507 98 G HA2 0.198 4.159 3.960 0.003 0.000 0.205 98 G HA3 0.198 4.159 3.960 0.003 0.000 0.205 98 G C 0.128 175.028 174.900 -0.001 0.000 0.996 98 G CA -0.259 44.833 45.100 -0.012 0.000 0.776 98 G HN 0.699 nan 8.290 nan 0.000 0.532 99 A N 0.443 123.275 122.820 0.019 0.000 2.462 99 A HA 0.534 4.856 4.320 0.003 0.000 0.243 99 A C 1.105 178.712 177.584 0.039 0.000 1.076 99 A CA 0.717 52.777 52.037 0.038 0.000 0.773 99 A CB 0.317 19.372 19.000 0.092 0.000 1.010 99 A HN 0.188 nan 8.150 nan 0.000 0.493 100 D N -0.019 120.397 120.400 0.027 0.000 2.234 100 D HA -0.015 4.627 4.640 0.003 0.000 0.205 100 D C -0.133 176.189 176.300 0.038 0.000 0.962 100 D CA 1.276 55.290 54.000 0.023 0.000 0.855 100 D CB 0.405 41.210 40.800 0.008 0.000 0.951 100 D HN 0.642 nan 8.370 nan 0.000 0.500 101 D N -1.836 118.596 120.400 0.053 0.000 2.639 101 D HA 0.213 4.855 4.640 0.003 0.000 0.271 101 D C -1.875 174.511 176.300 0.143 0.000 1.254 101 D CA -0.617 53.432 54.000 0.081 0.000 0.810 101 D CB 1.672 42.495 40.800 0.038 0.000 1.351 101 D HN -0.190 nan 8.370 nan 0.000 0.427 102 Y N 1.143 121.450 120.300 0.011 0.000 2.323 102 Y HA 0.522 5.074 4.550 0.003 0.000 0.322 102 Y C -1.389 174.528 175.900 0.029 0.000 1.133 102 Y CA -0.553 57.566 58.100 0.031 0.000 1.093 102 Y CB 0.830 39.325 38.460 0.058 0.000 1.203 102 Y HN 0.298 nan 8.280 nan 0.000 0.427 103 I N 5.554 126.109 120.570 -0.026 0.000 2.465 103 I HA 0.394 4.566 4.170 0.003 0.000 0.291 103 I C -0.189 175.919 176.117 -0.015 0.000 1.014 103 I CA -0.909 60.400 61.300 0.014 0.000 1.093 103 I CB 2.303 40.256 38.000 -0.078 0.000 1.267 103 I HN 0.646 nan 8.210 nan 0.000 0.431 104 T N 2.464 117.086 114.554 0.113 0.000 2.909 104 T HA 0.469 4.821 4.350 0.003 0.000 0.286 104 T C -0.242 174.549 174.700 0.151 0.000 1.002 104 T CA -0.929 61.244 62.100 0.121 0.000 1.074 104 T CB 1.227 70.195 68.868 0.168 0.000 0.984 104 T HN 0.436 nan 8.240 nan 0.000 0.495 105 K N 2.569 123.054 120.400 0.141 0.000 2.143 105 K HA 0.494 4.816 4.320 0.003 0.000 0.272 105 K C -2.338 174.323 176.600 0.102 0.000 1.001 105 K CA -1.808 54.593 56.287 0.191 0.000 0.915 105 K CB 0.425 33.028 32.500 0.172 0.000 1.047 105 K HN 0.509 nan 8.250 nan 0.000 0.458 106 P HA 0.121 nan 4.420 nan 0.000 0.275 106 P C -1.017 176.325 177.300 0.070 0.000 1.228 106 P CA -0.348 62.765 63.100 0.022 0.000 0.786 106 P CB 0.305 31.968 31.700 -0.061 0.000 0.927 107 F N -1.242 118.713 119.950 0.009 0.000 2.575 107 F HA 0.667 5.195 4.527 0.002 0.000 0.330 107 F C 0.226 176.035 175.800 0.016 0.000 1.056 107 F CA -1.493 56.515 58.000 0.013 0.000 0.964 107 F CB 0.892 39.895 39.000 0.006 0.000 1.258 107 F HN 0.233 nan 8.300 nan 0.000 0.484 108 S N 2.705 118.532 115.700 0.211 0.000 2.474 108 S HA 0.328 4.800 4.470 0.003 0.000 0.276 108 S C -1.461 173.330 174.600 0.319 0.000 1.227 108 S CA -1.375 56.910 58.200 0.141 0.000 1.050 108 S CB 0.689 63.954 63.200 0.109 0.000 0.939 108 S HN 0.607 nan 8.310 nan 0.000 0.490 109 P HA -0.060 nan 4.420 nan 0.000 0.219 109 P C 0.862 178.285 177.300 0.205 0.000 1.150 109 P CA 0.970 64.267 63.100 0.327 0.000 0.814 109 P CB 0.170 31.993 31.700 0.205 0.000 0.787 110 K N 0.346 120.828 120.400 0.137 0.000 2.026 110 K HA -0.173 4.148 4.320 0.003 0.000 0.208 110 K C 2.347 179.008 176.600 0.101 0.000 1.048 110 K CA 1.441 57.789 56.287 0.102 0.000 0.929 110 K CB -0.310 32.235 32.500 0.075 0.000 0.713 110 K HN 0.199 nan 8.250 nan 0.000 0.439 111 E N 0.938 121.206 120.200 0.113 0.000 2.106 111 E HA -0.179 4.172 4.350 0.003 0.000 0.192 111 E C 2.039 178.685 176.600 0.077 0.000 0.984 111 E CA 0.505 56.962 56.400 0.095 0.000 0.806 111 E CB 0.074 29.835 29.700 0.101 0.000 0.750 111 E HN 0.120 nan 8.360 nan 0.000 0.458 112 L N 0.421 121.702 121.223 0.098 0.000 2.017 112 L HA -0.153 4.189 4.340 0.003 0.000 0.208 112 L C 2.197 179.054 176.870 -0.022 0.000 1.073 112 L CA 1.497 56.325 54.840 -0.020 0.000 0.745 112 L CB -0.573 41.421 42.059 -0.110 0.000 0.894 112 L HN 0.010 nan 8.230 nan 0.000 0.432 113 V N 0.335 120.275 119.914 0.043 0.000 2.295 113 V HA -0.273 3.848 4.120 0.003 0.000 0.246 113 V C 2.870 179.013 176.094 0.081 0.000 1.049 113 V CA 1.620 63.964 62.300 0.074 0.000 1.024 113 V CB -1.388 30.520 31.823 0.142 0.000 0.648 113 V HN 0.641 nan 8.190 nan 0.000 0.447 114 A N 0.109 122.972 122.820 0.071 0.000 1.917 114 A HA -0.279 4.042 4.320 0.003 0.000 0.219 114 A C 2.362 179.972 177.584 0.044 0.000 1.182 114 A CA 2.186 54.260 52.037 0.061 0.000 0.633 114 A CB -0.502 18.530 19.000 0.054 0.000 0.819 114 A HN 0.558 nan 8.150 nan 0.000 0.448 115 R N -0.740 119.774 120.500 0.024 0.000 2.090 115 R HA 0.071 4.413 4.340 0.003 0.000 0.228 115 R C 2.030 178.323 176.300 -0.011 0.000 1.110 115 R CA 1.283 57.387 56.100 0.007 0.000 0.973 115 R CB -0.450 29.848 30.300 -0.003 0.000 0.869 115 R HN 0.563 nan 8.270 nan 0.000 0.440 116 I N 1.336 121.880 120.570 -0.042 0.000 2.163 116 I HA -0.332 3.839 4.170 0.003 0.000 0.243 116 I C 2.108 178.235 176.117 0.017 0.000 1.085 116 I CA 1.610 62.863 61.300 -0.079 0.000 1.347 116 I CB -0.249 37.604 38.000 -0.245 0.000 1.044 116 I HN 0.145 nan 8.210 nan 0.000 0.408 117 K N 0.799 121.254 120.400 0.092 0.000 2.057 117 K HA -0.140 4.181 4.320 0.003 0.000 0.207 117 K C 2.285 178.927 176.600 0.069 0.000 1.049 117 K CA 1.455 57.819 56.287 0.127 0.000 0.931 117 K CB -0.301 32.279 32.500 0.133 0.000 0.714 117 K HN 0.322 nan 8.250 nan 0.000 0.440 118 A N 1.126 123.974 122.820 0.047 0.000 1.865 118 A HA -0.162 4.160 4.320 0.003 0.000 0.217 118 A C 2.412 180.012 177.584 0.026 0.000 1.191 118 A CA 1.734 53.791 52.037 0.033 0.000 0.623 118 A CB -0.858 18.158 19.000 0.028 0.000 0.826 118 A HN 0.072 nan 8.150 nan 0.000 0.444 119 V N -0.310 119.615 119.914 0.018 0.000 2.255 119 V HA -0.337 3.785 4.120 0.003 0.000 0.247 119 V C 2.654 178.759 176.094 0.018 0.000 1.051 119 V CA 2.409 64.716 62.300 0.011 0.000 1.018 119 V CB -0.722 31.098 31.823 -0.004 0.000 0.641 119 V HN 0.581 nan 8.190 nan 0.000 0.445 120 M N -0.950 118.668 119.600 0.030 0.000 2.213 120 M HA -0.178 4.304 4.480 0.003 0.000 0.263 120 M C 2.365 178.688 176.300 0.039 0.000 1.062 120 M CA 1.508 56.834 55.300 0.043 0.000 1.105 120 M CB -0.403 32.247 32.600 0.083 0.000 1.385 120 M HN 0.143 nan 8.290 nan 0.000 0.417 121 R N -0.000 120.523 120.500 0.038 0.000 2.170 121 R HA -0.104 4.237 4.340 0.003 0.000 0.242 121 R C 0.723 177.035 176.300 0.020 0.000 1.145 121 R CA 1.061 57.179 56.100 0.029 0.000 0.984 121 R CB 0.148 30.465 30.300 0.028 0.000 0.869 121 R HN 0.167 nan 8.270 nan 0.000 0.455 122 R N 0.000 120.511 120.500 0.018 0.000 2.786 122 R HA 0.000 4.342 4.340 0.003 0.000 0.208 122 R CA 0.000 56.108 56.100 0.013 0.000 0.921 122 R CB 0.000 30.307 30.300 0.011 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535