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 3dwd_1_A DATA FIRST_RESID 3 DATA SEQUENCE SPRTRKVLKE VRVQDENNVC FECGAFNPQW VSVTYGIWIC LECSGRHRGL DATA SEQUENCE GVHLSFVRSV TMXXWKDIEL EKMKAGGNAK FREFLESQED YDPCWSLQEK DATA SEQUENCE YNSRAAALFR DKVVALAE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.560 174.600 -0.067 0.000 1.055 3 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 3 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 4 P HA -0.015 nan 4.420 nan 0.000 0.215 4 P C 2.338 179.611 177.300 -0.045 0.000 1.157 4 P CA 2.581 65.657 63.100 -0.040 0.000 0.863 4 P CB -0.142 31.543 31.700 -0.024 0.000 0.787 5 R N -0.121 120.358 120.500 -0.036 0.000 2.080 5 R HA -0.146 4.199 4.340 0.007 0.000 0.236 5 R C 2.322 178.586 176.300 -0.059 0.000 1.137 5 R CA 2.656 58.736 56.100 -0.034 0.000 0.943 5 R CB -2.553 27.737 30.300 -0.017 0.000 0.846 5 R HN 0.255 nan 8.270 nan 0.000 0.431 6 T N 0.166 114.670 114.554 -0.084 0.000 2.570 6 T HA -0.209 4.146 4.350 0.007 0.000 0.266 6 T C 2.584 177.172 174.700 -0.188 0.000 1.071 6 T CA 3.113 65.112 62.100 -0.168 0.000 1.172 6 T CB -0.851 67.866 68.868 -0.252 0.000 0.864 6 T HN 0.794 nan 8.240 nan 0.000 0.421 7 R N 1.637 122.038 120.500 -0.164 0.000 2.134 7 R HA -0.179 4.165 4.340 0.007 0.000 0.248 7 R C 2.616 178.861 176.300 -0.092 0.000 1.143 7 R CA 3.114 59.132 56.100 -0.136 0.000 0.957 7 R CB -1.888 28.352 30.300 -0.098 0.000 0.867 7 R HN 0.703 nan 8.270 nan 0.000 0.441 8 K N -0.017 120.342 120.400 -0.069 0.000 1.987 8 K HA 0.002 4.327 4.320 0.007 0.000 0.216 8 K C 2.544 179.121 176.600 -0.039 0.000 1.051 8 K CA 1.867 58.127 56.287 -0.045 0.000 0.942 8 K CB -1.289 31.190 32.500 -0.035 0.000 0.722 8 K HN 0.343 nan 8.250 nan 0.000 0.444 9 V N 1.370 121.258 119.914 -0.043 0.000 2.343 9 V HA -0.232 3.893 4.120 0.007 0.000 0.247 9 V C 2.593 178.683 176.094 -0.005 0.000 1.051 9 V CA 1.848 64.135 62.300 -0.022 0.000 1.036 9 V CB -0.423 31.387 31.823 -0.021 0.000 0.654 9 V HN 0.522 nan 8.190 nan 0.000 0.451 10 L N 0.236 121.429 121.223 -0.051 0.000 1.990 10 L HA -0.285 4.059 4.340 0.007 0.000 0.213 10 L C 2.977 179.914 176.870 0.112 0.000 1.072 10 L CA 2.609 57.457 54.840 0.014 0.000 0.755 10 L CB -0.901 41.063 42.059 -0.158 0.000 0.889 10 L HN 0.446 nan 8.230 nan 0.000 0.432 11 K N 0.117 120.529 120.400 0.020 0.000 2.148 11 K HA -0.147 4.177 4.320 0.007 0.000 0.204 11 K C 2.076 178.662 176.600 -0.023 0.000 1.050 11 K CA 1.620 57.902 56.287 -0.009 0.000 0.942 11 K CB -1.484 30.999 32.500 -0.028 0.000 0.724 11 K HN 0.560 nan 8.250 nan 0.000 0.446 12 E N 0.459 120.656 120.200 -0.005 0.000 2.110 12 E HA -0.054 4.300 4.350 0.007 0.000 0.193 12 E C 2.282 178.884 176.600 0.005 0.000 0.988 12 E CA 1.531 57.928 56.400 -0.004 0.000 0.804 12 E CB -0.877 28.826 29.700 0.005 0.000 0.745 12 E HN 0.397 nan 8.360 nan 0.000 0.458 13 V N 0.666 120.611 119.914 0.051 0.000 2.407 13 V HA -0.154 3.971 4.120 0.007 0.000 0.245 13 V C 2.562 178.595 176.094 -0.101 0.000 1.041 13 V CA 1.566 63.924 62.300 0.096 0.000 1.040 13 V CB -0.528 31.485 31.823 0.316 0.000 0.671 13 V HN 0.438 nan 8.190 nan 0.000 0.455 14 R N 0.016 120.340 120.500 -0.293 0.000 2.119 14 R HA -0.190 4.155 4.340 0.007 0.000 0.246 14 R C 2.186 178.244 176.300 -0.403 0.000 1.146 14 R CA 1.829 57.513 56.100 -0.692 0.000 0.962 14 R CB -0.610 29.407 30.300 -0.472 0.000 0.863 14 R HN 0.436 nan 8.270 nan 0.000 0.442 15 V N 0.862 120.651 119.914 -0.208 0.000 2.626 15 V HA -0.176 3.948 4.120 0.007 0.000 0.252 15 V C 1.672 177.706 176.094 -0.100 0.000 1.067 15 V CA 1.829 64.051 62.300 -0.130 0.000 1.081 15 V CB -0.963 30.814 31.823 -0.077 0.000 0.686 15 V HN 0.501 nan 8.190 nan 0.000 0.468 16 Q N 0.263 120.008 119.800 -0.091 0.000 2.535 16 Q HA 0.361 4.706 4.340 0.007 0.000 0.228 16 Q C 0.523 176.499 176.000 -0.040 0.000 1.062 16 Q CA 0.271 56.053 55.803 -0.034 0.000 0.967 16 Q CB -0.664 28.082 28.738 0.014 0.000 1.273 16 Q HN 0.736 nan 8.270 nan 0.000 0.554 17 D N -0.035 120.372 120.400 0.013 0.000 2.472 17 D HA 0.351 4.996 4.640 0.007 0.000 0.248 17 D C 0.515 176.834 176.300 0.032 0.000 1.174 17 D CA 0.623 54.639 54.000 0.025 0.000 0.883 17 D CB -0.481 40.351 40.800 0.053 0.000 1.149 17 D HN 0.823 nan 8.370 nan 0.000 0.488 18 E N 0.223 120.432 120.200 0.015 0.000 3.496 18 E HA -0.219 4.136 4.350 0.007 0.000 0.300 18 E C 0.853 177.461 176.600 0.014 0.000 0.877 18 E CA 0.904 57.328 56.400 0.041 0.000 1.050 18 E CB -0.867 28.891 29.700 0.097 0.000 1.532 18 E HN 0.589 nan 8.360 nan 0.000 0.447 19 N N 0.365 118.986 118.700 -0.131 0.000 2.515 19 N HA -0.052 4.692 4.740 0.007 0.000 0.185 19 N C 1.097 176.373 175.510 -0.390 0.000 1.109 19 N CA 1.219 54.023 53.050 -0.409 0.000 0.903 19 N CB -0.366 37.595 38.487 -0.878 0.000 0.969 19 N HN 0.646 nan 8.380 nan 0.000 0.450 20 N N -0.432 118.165 118.700 -0.172 0.000 2.398 20 N HA -0.015 4.730 4.740 0.007 0.000 0.188 20 N C 0.128 175.689 175.510 0.085 0.000 1.122 20 N CA -0.131 52.882 53.050 -0.062 0.000 0.866 20 N CB 0.411 38.874 38.487 -0.039 0.000 0.970 20 N HN -0.098 nan 8.380 nan 0.000 0.462 21 V N -2.950 117.026 119.914 0.103 0.000 3.001 21 V HA 0.425 4.550 4.120 0.007 0.000 0.314 21 V C 0.187 176.383 176.094 0.170 0.000 1.099 21 V CA -1.690 60.690 62.300 0.133 0.000 0.989 21 V CB 1.074 32.946 31.823 0.081 0.000 1.040 21 V HN 0.149 nan 8.190 nan 0.000 0.434 22 C N 3.454 122.846 119.300 0.153 0.000 2.634 22 C HA 0.254 4.719 4.460 0.007 0.000 0.418 22 C C 1.667 176.801 174.990 0.239 0.000 1.373 22 C CA 0.198 59.346 59.018 0.216 0.000 1.756 22 C CB -0.997 26.837 27.740 0.157 0.000 2.589 22 C HN 0.963 nan 8.230 nan 0.000 0.602 23 F N 3.263 123.327 119.950 0.190 0.000 2.126 23 F HA -0.072 4.459 4.527 0.006 0.000 0.299 23 F C 2.052 177.946 175.800 0.157 0.000 1.096 23 F CA 2.167 60.282 58.000 0.192 0.000 1.255 23 F CB 0.023 39.186 39.000 0.272 0.000 0.997 23 F HN 0.723 nan 8.300 nan 0.000 0.479 24 E N -0.431 119.888 120.200 0.197 0.000 2.030 24 E HA -0.122 4.232 4.350 0.007 0.000 0.189 24 E C 2.427 179.028 176.600 0.003 0.000 0.974 24 E CA 1.660 58.120 56.400 0.101 0.000 0.807 24 E CB -1.084 28.764 29.700 0.248 0.000 0.771 24 E HN 0.576 nan 8.360 nan 0.000 0.451 25 C N -1.753 117.567 119.300 0.034 0.000 3.019 25 C HA 0.655 5.120 4.460 0.007 0.000 0.295 25 C C 1.717 176.679 174.990 -0.047 0.000 1.256 25 C CA 0.416 59.430 59.018 -0.007 0.000 1.706 25 C CB 0.201 27.948 27.740 0.012 0.000 2.153 25 C HN 0.504 nan 8.230 nan 0.000 0.618 26 G N 0.995 109.773 108.800 -0.037 0.000 2.157 26 G HA2 0.137 4.101 3.960 0.007 0.000 0.239 26 G HA3 0.137 4.101 3.960 0.007 0.000 0.239 26 G C 0.260 175.052 174.900 -0.182 0.000 0.982 26 G CA 0.265 45.311 45.100 -0.090 0.000 0.650 26 G HN 1.498 nan 8.290 nan 0.000 0.527 27 A N -0.066 122.680 122.820 -0.123 0.000 2.445 27 A HA 0.631 4.955 4.320 0.007 0.000 0.242 27 A C 0.415 177.942 177.584 -0.096 0.000 1.075 27 A CA -0.098 51.830 52.037 -0.181 0.000 0.777 27 A CB 0.105 19.084 19.000 -0.035 0.000 1.013 27 A HN 0.695 nan 8.150 nan 0.000 0.493 28 F N 1.343 121.331 119.950 0.064 0.000 2.563 28 F HA 0.094 4.625 4.527 0.007 0.000 0.363 28 F C 1.406 177.250 175.800 0.073 0.000 1.123 28 F CA 0.939 58.973 58.000 0.056 0.000 1.307 28 F CB 0.221 39.245 39.000 0.039 0.000 1.115 28 F HN 0.766 nan 8.300 nan 0.000 0.592 29 N N 1.610 120.476 118.700 0.277 0.000 2.681 29 N HA -0.139 4.605 4.740 0.007 0.000 0.259 29 N C -2.715 172.917 175.510 0.203 0.000 1.066 29 N CA -0.229 52.930 53.050 0.183 0.000 0.717 29 N CB -0.698 37.874 38.487 0.141 0.000 0.885 29 N HN 0.143 nan 8.380 nan 0.000 0.547 30 P HA 0.110 nan 4.420 nan 0.000 0.276 30 P C 0.145 177.634 177.300 0.316 0.000 1.235 30 P CA 0.059 63.341 63.100 0.303 0.000 0.772 30 P CB 0.850 32.767 31.700 0.361 0.000 0.871 31 Q N 1.189 121.144 119.800 0.258 0.000 2.319 31 Q HA 0.094 4.439 4.340 0.007 0.000 0.202 31 Q C -0.255 175.589 176.000 -0.259 0.000 0.896 31 Q CA 0.687 56.501 55.803 0.019 0.000 0.942 31 Q CB 0.098 28.788 28.738 -0.080 0.000 1.083 31 Q HN 0.572 nan 8.270 nan 0.000 0.510 32 W N 0.223 121.578 121.300 0.093 0.000 2.820 32 W HA 0.551 5.215 4.660 0.007 0.000 0.350 32 W C -0.218 176.247 176.519 -0.090 0.000 1.116 32 W CA -0.914 56.429 57.345 -0.003 0.000 1.146 32 W CB 1.263 30.715 29.460 -0.014 0.000 1.433 32 W HN -0.271 nan 8.180 nan 0.000 0.561 33 V N -0.989 118.954 119.914 0.048 0.000 3.049 33 V HA 0.762 4.886 4.120 0.007 0.000 0.309 33 V C -0.912 175.076 176.094 -0.177 0.000 1.148 33 V CA -1.085 61.100 62.300 -0.193 0.000 0.990 33 V CB 1.463 33.060 31.823 -0.377 0.000 1.039 33 V HN 0.464 nan 8.190 nan 0.000 0.430 34 S N 1.534 117.105 115.700 -0.215 0.000 2.448 34 S HA 0.472 4.947 4.470 0.007 0.000 0.320 34 S C 0.673 175.196 174.600 -0.129 0.000 1.071 34 S CA -0.240 57.851 58.200 -0.182 0.000 1.113 34 S CB 1.153 64.259 63.200 -0.157 0.000 0.972 34 S HN 0.870 nan 8.310 nan 0.000 0.465 35 V N 5.195 125.033 119.914 -0.125 0.000 2.407 35 V HA -0.131 3.994 4.120 0.007 0.000 0.248 35 V C 2.529 178.535 176.094 -0.146 0.000 1.055 35 V CA 2.397 64.648 62.300 -0.082 0.000 1.049 35 V CB -1.198 30.638 31.823 0.021 0.000 0.662 35 V HN 0.898 nan 8.190 nan 0.000 0.455 36 T N -0.570 113.842 114.554 -0.236 0.000 2.778 36 T HA -0.227 4.127 4.350 0.007 0.000 0.269 36 T C 1.390 175.598 174.700 -0.821 0.000 1.050 36 T CA 2.096 63.865 62.100 -0.551 0.000 1.137 36 T CB -0.327 68.092 68.868 -0.748 0.000 0.860 36 T HN 0.666 nan 8.240 nan 0.000 0.468 37 Y N -0.688 119.517 120.300 -0.158 0.000 2.500 37 Y HA 0.457 5.011 4.550 0.007 0.000 0.246 37 Y C 1.755 177.606 175.900 -0.082 0.000 1.146 37 Y CA -0.362 57.606 58.100 -0.221 0.000 1.230 37 Y CB 0.445 38.561 38.460 -0.574 0.000 1.214 37 Y HN 0.218 nan 8.280 nan 0.000 0.526 38 G N 2.094 110.907 108.800 0.021 0.000 2.160 38 G HA2 -0.313 3.651 3.960 0.007 0.000 0.251 38 G HA3 -0.313 3.651 3.960 0.007 0.000 0.251 38 G C 0.155 175.140 174.900 0.141 0.000 1.008 38 G CA 0.511 45.658 45.100 0.079 0.000 0.724 38 G HN 0.522 nan 8.290 nan 0.000 0.514 39 I N -3.717 116.883 120.570 0.049 0.000 2.577 39 I HA 0.851 5.026 4.170 0.007 0.000 0.305 39 I C -0.061 176.104 176.117 0.079 0.000 0.986 39 I CA -1.801 59.576 61.300 0.128 0.000 1.189 39 I CB 0.970 38.888 38.000 -0.137 0.000 1.355 39 I HN -0.062 nan 8.210 nan 0.000 0.476 40 W N 6.239 127.608 121.300 0.115 0.000 2.520 40 W HA 0.763 5.428 4.660 0.008 0.000 0.323 40 W C -0.362 176.264 176.519 0.178 0.000 1.062 40 W CA -0.663 56.764 57.345 0.138 0.000 1.215 40 W CB 1.330 30.871 29.460 0.135 0.000 1.340 40 W HN 0.488 nan 8.180 nan 0.000 0.516 41 I N 1.135 121.916 120.570 0.351 0.000 2.827 41 I HA 0.642 4.817 4.170 0.007 0.000 0.298 41 I C -0.007 176.292 176.117 0.304 0.000 1.235 41 I CA -1.268 60.200 61.300 0.279 0.000 1.021 41 I CB 1.273 39.349 38.000 0.126 0.000 1.259 41 I HN 0.490 nan 8.210 nan 0.000 0.427 42 C N 2.740 122.190 119.300 0.249 0.000 2.563 42 C HA 0.682 5.147 4.460 0.007 0.000 0.358 42 C C 2.283 177.385 174.990 0.186 0.000 1.336 42 C CA 0.090 59.259 59.018 0.251 0.000 2.454 42 C CB 0.450 28.294 27.740 0.174 0.000 2.448 42 C HN 1.105 nan 8.230 nan 0.000 0.670 43 L N 0.490 121.837 121.223 0.206 0.000 1.991 43 L HA -0.198 4.147 4.340 0.007 0.000 0.221 43 L C 2.644 179.398 176.870 -0.192 0.000 1.079 43 L CA 3.305 58.100 54.840 -0.076 0.000 0.778 43 L CB -2.167 39.956 42.059 0.106 0.000 0.893 43 L HN 1.086 nan 8.230 nan 0.000 0.437 44 E N -1.037 119.133 120.200 -0.050 0.000 2.021 44 E HA -0.273 4.082 4.350 0.007 0.000 0.200 44 E C 2.196 178.775 176.600 -0.034 0.000 1.015 44 E CA 2.313 58.687 56.400 -0.042 0.000 0.824 44 E CB -0.572 29.132 29.700 0.006 0.000 0.762 44 E HN 0.750 nan 8.360 nan 0.000 0.454 45 C N 1.117 120.437 119.300 0.033 0.000 2.410 45 C HA -0.128 4.336 4.460 0.007 0.000 0.281 45 C C 3.119 178.166 174.990 0.096 0.000 1.318 45 C CA 1.091 60.173 59.018 0.107 0.000 1.776 45 C CB -1.545 26.309 27.740 0.190 0.000 1.942 45 C HN 0.689 nan 8.230 nan 0.000 0.508 46 S N 1.509 117.169 115.700 -0.067 0.000 2.368 46 S HA -0.063 4.411 4.470 0.007 0.000 0.225 46 S C 2.050 176.529 174.600 -0.203 0.000 1.030 46 S CA 1.737 59.819 58.200 -0.197 0.000 0.999 46 S CB -0.953 61.888 63.200 -0.599 0.000 0.844 46 S HN 0.562 nan 8.310 nan 0.000 0.459 47 G N 2.150 110.810 108.800 -0.233 0.000 2.418 47 G HA2 -0.143 3.822 3.960 0.007 0.000 0.217 47 G HA3 -0.143 3.822 3.960 0.007 0.000 0.217 47 G C 1.734 176.584 174.900 -0.083 0.000 1.158 47 G CA 0.443 45.439 45.100 -0.173 0.000 0.771 47 G HN 0.410 nan 8.290 nan 0.000 0.545 48 R N -0.113 120.365 120.500 -0.037 0.000 2.081 48 R HA -0.055 4.290 4.340 0.007 0.000 0.235 48 R C 2.147 178.415 176.300 -0.052 0.000 1.131 48 R CA 1.166 57.251 56.100 -0.025 0.000 0.960 48 R CB -0.896 29.411 30.300 0.013 0.000 0.856 48 R HN 0.505 nan 8.270 nan 0.000 0.436 49 H N 0.147 119.159 119.070 -0.097 0.000 2.457 49 H HA 0.037 4.598 4.556 0.007 0.000 0.294 49 H C 2.063 177.316 175.328 -0.125 0.000 1.064 49 H CA 0.805 56.773 56.048 -0.132 0.000 1.330 49 H CB 0.287 29.965 29.762 -0.140 0.000 1.395 49 H HN 0.087 nan 8.280 nan 0.000 0.541 50 R N 0.059 120.548 120.500 -0.019 0.000 2.115 50 R HA -0.058 4.286 4.340 0.007 0.000 0.230 50 R C 2.478 178.758 176.300 -0.034 0.000 1.111 50 R CA 0.795 56.866 56.100 -0.047 0.000 0.976 50 R CB -0.592 29.658 30.300 -0.083 0.000 0.870 50 R HN 0.301 nan 8.270 nan 0.000 0.445 51 G N 1.160 109.934 108.800 -0.044 0.000 2.432 51 G HA2 -0.188 3.777 3.960 0.007 0.000 0.219 51 G HA3 -0.188 3.777 3.960 0.007 0.000 0.219 51 G C 1.535 176.419 174.900 -0.027 0.000 1.135 51 G CA 0.222 45.302 45.100 -0.034 0.000 0.767 51 G HN 0.165 nan 8.290 nan 0.000 0.550 52 L N 0.112 121.297 121.223 -0.063 0.000 2.093 52 L HA 0.263 4.608 4.340 0.007 0.000 0.208 52 L C 1.430 178.308 176.870 0.013 0.000 1.085 52 L CA 0.801 55.602 54.840 -0.065 0.000 0.755 52 L CB -0.533 41.417 42.059 -0.181 0.000 0.904 52 L HN 0.429 nan 8.230 nan 0.000 0.435 53 G N -1.470 107.347 108.800 0.030 0.000 2.742 53 G HA2 -0.149 3.815 3.960 0.007 0.000 0.686 53 G HA3 -0.149 3.815 3.960 0.007 0.000 0.686 53 G C -0.103 174.868 174.900 0.119 0.000 1.220 53 G CA -0.411 44.779 45.100 0.149 0.000 0.783 53 G HN -0.263 nan 8.290 nan 0.000 0.646 54 V N 3.051 123.061 119.914 0.160 0.000 2.867 54 V HA -0.148 3.977 4.120 0.007 0.000 0.260 54 V C 2.508 178.675 176.094 0.122 0.000 1.099 54 V CA 2.735 65.126 62.300 0.152 0.000 1.122 54 V CB -0.706 31.224 31.823 0.178 0.000 0.708 54 V HN 1.052 nan 8.190 nan 0.000 0.490 55 H N -1.165 117.917 119.070 0.019 0.000 2.495 55 H HA -0.006 4.555 4.556 0.008 0.000 0.287 55 H C 1.760 177.106 175.328 0.029 0.000 1.033 55 H CA 1.556 57.608 56.048 0.007 0.000 1.307 55 H CB -0.141 29.624 29.762 0.005 0.000 1.401 55 H HN 0.492 nan 8.280 nan 0.000 0.555 56 L N -0.510 120.412 121.223 -0.502 0.000 2.537 56 L HA 0.209 4.553 4.340 0.007 0.000 0.224 56 L C 0.300 177.145 176.870 -0.043 0.000 1.065 56 L CA 0.149 54.814 54.840 -0.291 0.000 0.860 56 L CB 0.640 42.478 42.059 -0.368 0.000 1.086 56 L HN 0.078 nan 8.230 nan 0.000 0.482 57 S N -0.414 115.262 115.700 -0.040 0.000 2.653 57 S HA 0.313 4.788 4.470 0.007 0.000 0.268 57 S C -1.379 173.260 174.600 0.065 0.000 1.153 57 S CA -0.509 57.720 58.200 0.049 0.000 1.036 57 S CB 0.678 63.951 63.200 0.121 0.000 1.103 57 S HN 0.064 nan 8.310 nan 0.000 0.466 58 F N 6.562 126.444 119.950 -0.114 0.000 2.390 58 F HA 0.598 5.129 4.527 0.007 0.000 0.361 58 F C -0.352 175.372 175.800 -0.126 0.000 1.124 58 F CA -0.420 57.507 58.000 -0.122 0.000 1.149 58 F CB 0.622 39.526 39.000 -0.159 0.000 1.160 58 F HN 0.289 nan 8.300 nan 0.000 0.501 59 V N 6.471 125.973 119.914 -0.687 0.000 2.481 59 V HA 0.891 5.015 4.120 0.007 0.000 0.286 59 V C 0.246 175.927 176.094 -0.689 0.000 1.042 59 V CA -0.337 61.658 62.300 -0.510 0.000 0.928 59 V CB 0.746 32.412 31.823 -0.262 0.000 0.986 59 V HN 0.922 nan 8.190 nan 0.000 0.462 60 R N 1.991 122.268 120.500 -0.372 0.000 2.831 60 R HA 0.936 5.281 4.340 0.007 0.000 0.266 60 R C -0.169 176.172 176.300 0.068 0.000 1.051 60 R CA -0.114 55.821 56.100 -0.276 0.000 0.943 60 R CB 0.907 30.775 30.300 -0.720 0.000 1.228 60 R HN 1.209 nan 8.270 nan 0.000 0.467 61 S N -0.431 115.226 115.700 -0.072 0.000 2.565 61 S HA 0.675 5.149 4.470 0.007 0.000 0.290 61 S C 1.662 176.186 174.600 -0.127 0.000 1.150 61 S CA -0.050 57.773 58.200 -0.628 0.000 1.058 61 S CB 1.063 63.696 63.200 -0.946 0.000 1.032 61 S HN 2.098 nan 8.310 nan 0.000 0.510 62 V N 1.186 120.885 119.914 -0.358 0.000 2.469 62 V HA 0.062 4.187 4.120 0.007 0.000 0.251 62 V C 2.400 178.356 176.094 -0.229 0.000 1.064 62 V CA 3.162 65.302 62.300 -0.267 0.000 1.066 62 V CB -1.648 30.051 31.823 -0.206 0.000 0.667 62 V HN 1.068 nan 8.190 nan 0.000 0.461 63 T N -2.301 112.117 114.554 -0.227 0.000 3.065 63 T HA 0.544 4.899 4.350 0.007 0.000 0.252 63 T C 1.254 175.940 174.700 -0.023 0.000 1.099 63 T CA 1.491 63.514 62.100 -0.129 0.000 1.063 63 T CB -0.555 68.235 68.868 -0.130 0.000 0.948 63 T HN 1.100 nan 8.240 nan 0.000 0.506 68 K N 1.985 122.479 120.400 0.158 0.000 2.123 68 K HA 0.243 4.568 4.320 0.007 0.000 0.248 68 K C 0.550 177.222 176.600 0.120 0.000 0.969 68 K CA -0.721 55.619 56.287 0.089 0.000 0.882 68 K CB 1.424 33.923 32.500 -0.002 0.000 1.080 68 K HN 0.435 nan 8.250 nan 0.000 0.441 69 D N 1.330 121.772 120.400 0.070 0.000 2.127 69 D HA -0.231 4.414 4.640 0.007 0.000 0.190 69 D C 1.700 178.029 176.300 0.048 0.000 1.000 69 D CA 1.636 55.669 54.000 0.056 0.000 0.839 69 D CB 0.059 40.874 40.800 0.025 0.000 0.955 69 D HN 0.360 nan 8.370 nan 0.000 0.446 70 I N 1.631 122.210 120.570 0.014 0.000 2.179 70 I HA -0.225 3.950 4.170 0.007 0.000 0.242 70 I C 2.150 178.268 176.117 0.002 0.000 1.088 70 I CA 1.360 62.653 61.300 -0.012 0.000 1.357 70 I CB -0.317 37.652 38.000 -0.051 0.000 1.051 70 I HN -0.017 nan 8.210 nan 0.000 0.409 71 E N 0.029 120.234 120.200 0.008 0.000 2.086 71 E HA -0.275 4.079 4.350 0.007 0.000 0.200 71 E C 2.259 178.959 176.600 0.167 0.000 1.012 71 E CA 1.877 58.295 56.400 0.030 0.000 0.812 71 E CB -0.398 29.268 29.700 -0.057 0.000 0.743 71 E HN 0.491 nan 8.360 nan 0.000 0.453 72 L N 0.919 122.285 121.223 0.238 0.000 2.141 72 L HA -0.157 4.188 4.340 0.007 0.000 0.209 72 L C 2.395 179.333 176.870 0.113 0.000 1.094 72 L CA 0.718 55.691 54.840 0.222 0.000 0.763 72 L CB -0.268 41.891 42.059 0.166 0.000 0.908 72 L HN 0.066 nan 8.230 nan 0.000 0.437 73 E N 0.532 120.773 120.200 0.068 0.000 2.150 73 E HA -0.188 4.166 4.350 0.007 0.000 0.193 73 E C 2.090 178.700 176.600 0.016 0.000 0.985 73 E CA 0.983 57.401 56.400 0.031 0.000 0.814 73 E CB -0.044 29.660 29.700 0.006 0.000 0.752 73 E HN 0.463 nan 8.360 nan 0.000 0.466 74 K N -0.046 120.359 120.400 0.008 0.000 2.211 74 K HA -0.030 4.294 4.320 0.007 0.000 0.203 74 K C 2.067 178.676 176.600 0.014 0.000 1.050 74 K CA 0.846 57.117 56.287 -0.027 0.000 0.945 74 K CB 0.015 32.477 32.500 -0.063 0.000 0.732 74 K HN 0.046 nan 8.250 nan 0.000 0.451 75 M N 0.961 120.603 119.600 0.070 0.000 2.156 75 M HA -0.110 4.374 4.480 0.007 0.000 0.264 75 M C 1.723 178.110 176.300 0.146 0.000 1.067 75 M CA 1.616 56.985 55.300 0.115 0.000 1.131 75 M CB -0.650 32.029 32.600 0.131 0.000 1.368 75 M HN 0.026 nan 8.290 nan 0.000 0.416 76 K N 0.206 120.670 120.400 0.106 0.000 2.103 76 K HA -0.093 4.231 4.320 0.007 0.000 0.207 76 K C 2.002 178.647 176.600 0.075 0.000 1.048 76 K CA 1.569 57.911 56.287 0.092 0.000 0.930 76 K CB -0.224 32.312 32.500 0.059 0.000 0.716 76 K HN 0.311 nan 8.250 nan 0.000 0.444 77 A N 1.110 123.953 122.820 0.037 0.000 2.016 77 A HA 0.079 4.403 4.320 0.007 0.000 0.217 77 A C 1.551 179.145 177.584 0.016 0.000 1.162 77 A CA 1.219 53.251 52.037 -0.008 0.000 0.662 77 A CB -0.305 18.644 19.000 -0.084 0.000 0.812 77 A HN 0.368 nan 8.150 nan 0.000 0.450 78 G N -1.686 107.164 108.800 0.083 0.000 2.882 78 G HA2 0.564 4.528 3.960 0.007 0.000 0.164 78 G HA3 0.564 4.528 3.960 0.007 0.000 0.164 78 G C 0.272 175.360 174.900 0.312 0.000 1.429 78 G CA -0.170 45.079 45.100 0.249 0.000 1.059 78 G HN 1.548 nan 8.290 nan 0.000 0.581 79 G N -1.810 107.199 108.800 0.349 0.000 2.316 79 G HA2 0.103 4.067 3.960 0.007 0.000 0.468 79 G HA3 0.103 4.067 3.960 0.007 0.000 0.468 79 G C 0.026 175.122 174.900 0.327 0.000 1.523 79 G CA 0.126 45.428 45.100 0.338 0.000 0.972 79 G HN 0.447 nan 8.290 nan 0.000 0.667 80 N N 0.159 119.063 118.700 0.341 0.000 2.080 80 N HA -0.042 4.703 4.740 0.007 0.000 0.189 80 N C 2.748 178.515 175.510 0.428 0.000 1.036 80 N CA 2.235 55.549 53.050 0.439 0.000 0.846 80 N CB -0.374 38.396 38.487 0.471 0.000 1.015 80 N HN 0.943 nan 8.380 nan 0.000 0.423 81 A N 0.923 123.909 122.820 0.277 0.000 1.930 81 A HA -0.117 4.208 4.320 0.007 0.000 0.217 81 A C 2.129 179.831 177.584 0.197 0.000 1.175 81 A CA 1.384 53.542 52.037 0.203 0.000 0.627 81 A CB -0.442 18.636 19.000 0.130 0.000 0.815 81 A HN 0.300 nan 8.150 nan 0.000 0.443 82 K N -1.544 118.993 120.400 0.229 0.000 2.057 82 K HA -0.172 4.152 4.320 0.007 0.000 0.207 82 K C 1.777 178.498 176.600 0.201 0.000 1.049 82 K CA 1.705 58.146 56.287 0.257 0.000 0.931 82 K CB -0.320 32.382 32.500 0.337 0.000 0.714 82 K HN 0.373 nan 8.250 nan 0.000 0.440 83 F N 2.005 121.881 119.950 -0.123 0.000 2.206 83 F HA -0.035 4.496 4.527 0.006 0.000 0.298 83 F C 2.343 178.076 175.800 -0.112 0.000 1.090 83 F CA 1.183 58.817 58.000 -0.611 0.000 1.323 83 F CB -0.380 38.230 39.000 -0.649 0.000 1.028 83 F HN -0.032 nan 8.300 nan 0.000 0.492 84 R N 0.345 120.900 120.500 0.090 0.000 2.066 84 R HA -0.155 4.189 4.340 0.007 0.000 0.232 84 R C 2.476 178.704 176.300 -0.121 0.000 1.131 84 R CA 1.712 57.800 56.100 -0.021 0.000 0.955 84 R CB -0.641 29.698 30.300 0.064 0.000 0.851 84 R HN 0.339 nan 8.270 nan 0.000 0.432 85 E N 0.181 120.371 120.200 -0.015 0.000 2.049 85 E HA -0.260 4.094 4.350 0.007 0.000 0.198 85 E C 1.635 178.215 176.600 -0.034 0.000 1.007 85 E CA 1.700 58.087 56.400 -0.021 0.000 0.809 85 E CB -0.833 28.907 29.700 0.068 0.000 0.749 85 E HN 0.526 nan 8.360 nan 0.000 0.450 86 F N 0.955 120.865 119.950 -0.066 0.000 2.065 86 F HA -0.117 4.414 4.527 0.006 0.000 0.298 86 F C 2.357 178.103 175.800 -0.089 0.000 1.112 86 F CA 2.321 60.317 58.000 -0.007 0.000 1.212 86 F CB -0.514 38.548 39.000 0.104 0.000 0.975 86 F HN 0.178 nan 8.300 nan 0.000 0.476 87 L N -0.043 121.114 121.223 -0.111 0.000 2.013 87 L HA -0.271 4.073 4.340 0.007 0.000 0.212 87 L C 2.356 178.859 176.870 -0.611 0.000 1.073 87 L CA 1.991 56.693 54.840 -0.229 0.000 0.753 87 L CB -0.832 41.075 42.059 -0.253 0.000 0.890 87 L HN 0.220 nan 8.230 nan 0.000 0.432 88 E N -0.525 119.187 120.200 -0.813 0.000 2.268 88 E HA -0.158 4.197 4.350 0.007 0.000 0.195 88 E C 1.941 178.213 176.600 -0.546 0.000 0.995 88 E CA 1.284 57.041 56.400 -1.072 0.000 0.836 88 E CB 0.024 29.326 29.700 -0.664 0.000 0.763 88 E HN 0.504 nan 8.360 nan 0.000 0.491 89 S N -0.046 115.418 115.700 -0.392 0.000 2.540 89 S HA 0.072 4.547 4.470 0.007 0.000 0.218 89 S C 0.624 175.075 174.600 -0.248 0.000 0.977 89 S CA -0.477 57.565 58.200 -0.264 0.000 0.918 89 S CB 0.332 63.404 63.200 -0.213 0.000 0.806 89 S HN -0.058 nan 8.310 nan 0.000 0.496 90 Q N 1.815 121.459 119.800 -0.261 0.000 2.340 90 Q HA 0.270 4.615 4.340 0.007 0.000 0.249 90 Q C 0.929 176.912 176.000 -0.029 0.000 0.957 90 Q CA -0.094 55.629 55.803 -0.134 0.000 0.882 90 Q CB 0.874 29.579 28.738 -0.056 0.000 1.235 90 Q HN 0.540 nan 8.270 nan 0.000 0.439 91 E N 2.106 122.301 120.200 -0.007 0.000 2.118 91 E HA -0.237 4.117 4.350 0.007 0.000 0.195 91 E C 0.859 177.470 176.600 0.020 0.000 0.992 91 E CA 1.671 58.074 56.400 0.005 0.000 0.804 91 E CB 0.314 30.022 29.700 0.013 0.000 0.741 91 E HN 0.812 nan 8.360 nan 0.000 0.458 92 D N -0.570 119.868 120.400 0.063 0.000 2.339 92 D HA -0.051 4.593 4.640 0.007 0.000 0.217 92 D C 0.374 176.638 176.300 -0.060 0.000 1.050 92 D CA -0.280 53.756 54.000 0.060 0.000 0.856 92 D CB -0.365 40.538 40.800 0.171 0.000 0.922 92 D HN 0.200 nan 8.370 nan 0.000 0.518 93 Y N 1.687 121.850 120.300 -0.229 0.000 2.944 93 Y HA 0.245 4.801 4.550 0.010 0.000 0.340 93 Y C -0.114 175.279 175.900 -0.845 0.000 1.275 93 Y CA 0.195 57.948 58.100 -0.578 0.000 1.590 93 Y CB 0.594 38.854 38.460 -0.333 0.000 1.218 93 Y HN 0.127 nan 8.280 nan 0.000 0.576 94 D N 8.849 127.904 120.400 -2.242 0.000 2.505 94 D HA 0.262 4.906 4.640 0.007 0.000 0.250 94 D C -2.223 173.044 176.300 -1.723 0.000 1.164 94 D CA -2.296 50.660 54.000 -1.740 0.000 0.870 94 D CB 1.882 41.752 40.800 -1.551 0.000 1.160 94 D HN 0.328 nan 8.370 nan 0.000 0.549 95 P HA 0.030 nan 4.420 nan 0.000 0.233 95 P C 0.781 177.855 177.300 -0.376 0.000 1.167 95 P CA 0.216 62.848 63.100 -0.780 0.000 0.770 95 P CB 0.130 31.622 31.700 -0.347 0.000 0.837 96 C N -1.308 117.770 119.300 -0.371 0.000 2.614 96 C HA 0.237 4.702 4.460 0.007 0.000 0.299 96 C C 0.953 175.900 174.990 -0.072 0.000 1.293 96 C CA -1.109 57.800 59.018 -0.182 0.000 1.713 96 C CB -2.173 25.470 27.740 -0.162 0.000 1.890 96 C HN 0.237 nan 8.230 nan 0.000 0.602 97 W N 3.058 124.234 121.300 -0.206 0.000 2.231 97 W HA 0.176 4.840 4.660 0.007 0.000 0.341 97 W C 1.093 177.548 176.519 -0.107 0.000 1.298 97 W CA 0.157 57.407 57.345 -0.157 0.000 1.266 97 W CB 0.264 29.611 29.460 -0.188 0.000 1.172 97 W HN 0.391 nan 8.180 nan 0.000 0.568 98 S N 2.359 118.162 115.700 0.170 0.000 2.617 98 S HA 0.107 4.582 4.470 0.007 0.000 0.259 98 S C 0.893 175.516 174.600 0.039 0.000 1.301 98 S CA -0.754 57.490 58.200 0.075 0.000 0.984 98 S CB 0.917 64.147 63.200 0.049 0.000 0.954 98 S HN 0.400 nan 8.310 nan 0.000 0.572 99 L N 0.845 122.097 121.223 0.047 0.000 2.046 99 L HA -0.071 4.274 4.340 0.007 0.000 0.208 99 L C 2.826 179.748 176.870 0.086 0.000 1.077 99 L CA 1.810 56.704 54.840 0.090 0.000 0.747 99 L CB -0.912 41.192 42.059 0.075 0.000 0.896 99 L HN 0.794 nan 8.230 nan 0.000 0.432 100 Q N -0.931 118.883 119.800 0.023 0.000 2.079 100 Q HA -0.216 4.129 4.340 0.007 0.000 0.200 100 Q C 2.081 178.029 176.000 -0.087 0.000 0.974 100 Q CA 1.728 57.532 55.803 0.001 0.000 0.840 100 Q CB -0.067 28.672 28.738 0.001 0.000 0.898 100 Q HN 0.611 nan 8.270 nan 0.000 0.430 101 E N 0.776 120.884 120.200 -0.154 0.000 2.077 101 E HA -0.186 4.168 4.350 0.007 0.000 0.193 101 E C 1.926 178.025 176.600 -0.835 0.000 0.989 101 E CA 0.824 57.015 56.400 -0.348 0.000 0.800 101 E CB 0.013 29.601 29.700 -0.187 0.000 0.746 101 E HN 0.162 nan 8.360 nan 0.000 0.452 102 K N 0.349 120.262 120.400 -0.812 0.000 1.991 102 K HA -0.193 4.132 4.320 0.007 0.000 0.212 102 K C 1.814 177.914 176.600 -0.833 0.000 1.049 102 K CA 1.585 57.230 56.287 -1.071 0.000 0.932 102 K CB -0.158 31.952 32.500 -0.650 0.000 0.717 102 K HN 0.168 nan 8.250 nan 0.000 0.441 103 Y N 0.410 120.543 120.300 -0.277 0.000 2.516 103 Y HA 0.021 4.575 4.550 0.008 0.000 0.291 103 Y C 1.605 177.437 175.900 -0.112 0.000 1.131 103 Y CA 0.389 58.408 58.100 -0.136 0.000 1.281 103 Y CB 0.221 38.627 38.460 -0.090 0.000 1.013 103 Y HN 0.174 nan 8.280 nan 0.000 0.554 104 N N 0.158 118.812 118.700 -0.077 0.000 2.383 104 N HA -0.007 4.738 4.740 0.007 0.000 0.192 104 N C 0.326 175.770 175.510 -0.110 0.000 1.141 104 N CA 0.365 53.383 53.050 -0.054 0.000 0.851 104 N CB 0.059 38.526 38.487 -0.033 0.000 0.976 104 N HN 0.209 nan 8.380 nan 0.000 0.465 105 S N -0.182 115.363 115.700 -0.258 0.000 2.603 105 S HA 0.216 4.691 4.470 0.007 0.000 0.268 105 S C 1.372 175.974 174.600 0.003 0.000 1.317 105 S CA -0.681 57.387 58.200 -0.219 0.000 1.012 105 S CB 2.252 65.102 63.200 -0.584 0.000 0.926 105 S HN 0.180 nan 8.310 nan 0.000 0.539 106 R N 1.079 121.631 120.500 0.088 0.000 2.091 106 R HA -0.136 4.209 4.340 0.007 0.000 0.238 106 R C 2.337 178.777 176.300 0.233 0.000 1.136 106 R CA 1.648 57.839 56.100 0.151 0.000 0.959 106 R CB -1.140 29.253 30.300 0.155 0.000 0.856 106 R HN 0.863 nan 8.270 nan 0.000 0.437 107 A N 0.784 123.768 122.820 0.274 0.000 1.883 107 A HA -0.163 4.161 4.320 0.007 0.000 0.217 107 A C 2.408 180.314 177.584 0.535 0.000 1.186 107 A CA 1.889 54.178 52.037 0.420 0.000 0.624 107 A CB -0.992 18.255 19.000 0.412 0.000 0.822 107 A HN 0.573 nan 8.150 nan 0.000 0.444 108 A N -0.111 122.926 122.820 0.361 0.000 1.883 108 A HA 0.070 4.395 4.320 0.007 0.000 0.217 108 A C 2.565 180.429 177.584 0.466 0.000 1.186 108 A CA 2.581 54.890 52.037 0.454 0.000 0.624 108 A CB -1.247 17.901 19.000 0.247 0.000 0.822 108 A HN 1.212 nan 8.150 nan 0.000 0.444 109 A N -0.367 122.636 122.820 0.305 0.000 1.873 109 A HA -0.156 4.168 4.320 0.007 0.000 0.218 109 A C 2.214 179.929 177.584 0.218 0.000 1.193 109 A CA 1.755 53.927 52.037 0.224 0.000 0.629 109 A CB -0.743 18.354 19.000 0.161 0.000 0.826 109 A HN 0.500 nan 8.150 nan 0.000 0.447 110 L N -2.541 118.856 121.223 0.290 0.000 2.083 110 L HA -0.147 4.197 4.340 0.007 0.000 0.209 110 L C 2.466 179.418 176.870 0.136 0.000 1.083 110 L CA 1.401 56.400 54.840 0.266 0.000 0.752 110 L CB -0.378 41.950 42.059 0.447 0.000 0.899 110 L HN 0.509 nan 8.230 nan 0.000 0.433 111 F N 0.464 120.438 119.950 0.040 0.000 2.206 111 F HA -0.105 4.425 4.527 0.005 0.000 0.298 111 F C 2.653 178.370 175.800 -0.138 0.000 1.090 111 F CA 1.035 58.902 58.000 -0.223 0.000 1.323 111 F CB -0.131 38.841 39.000 -0.047 0.000 1.028 111 F HN -0.135 nan 8.300 nan 0.000 0.492 112 R N 0.350 120.866 120.500 0.027 0.000 2.134 112 R HA -0.236 4.108 4.340 0.007 0.000 0.248 112 R C 1.665 177.825 176.300 -0.233 0.000 1.143 112 R CA 2.136 58.121 56.100 -0.192 0.000 0.957 112 R CB -0.879 29.355 30.300 -0.110 0.000 0.867 112 R HN 0.336 nan 8.270 nan 0.000 0.441 113 D N -0.191 120.119 120.400 -0.151 0.000 2.162 113 D HA -0.097 4.547 4.640 0.007 0.000 0.203 113 D C 1.669 177.854 176.300 -0.192 0.000 0.967 113 D CA 0.823 54.742 54.000 -0.136 0.000 0.840 113 D CB -0.195 40.571 40.800 -0.057 0.000 0.972 113 D HN 0.183 nan 8.370 nan 0.000 0.482 114 K N 0.933 121.165 120.400 -0.279 0.000 2.074 114 K HA -0.141 4.184 4.320 0.007 0.000 0.209 114 K C 1.833 178.204 176.600 -0.381 0.000 1.048 114 K CA 1.022 57.102 56.287 -0.344 0.000 0.926 114 K CB -0.040 32.141 32.500 -0.532 0.000 0.713 114 K HN -0.058 nan 8.250 nan 0.000 0.444 115 V N 0.467 120.078 119.914 -0.506 0.000 2.307 115 V HA -0.218 3.906 4.120 0.007 0.000 0.245 115 V C 2.313 178.259 176.094 -0.248 0.000 1.045 115 V CA 1.552 63.604 62.300 -0.414 0.000 1.024 115 V CB -0.124 31.422 31.823 -0.461 0.000 0.651 115 V HN 0.184 nan 8.190 nan 0.000 0.449 116 V N 0.325 120.106 119.914 -0.221 0.000 2.295 116 V HA -0.274 3.850 4.120 0.007 0.000 0.246 116 V C 2.710 178.730 176.094 -0.123 0.000 1.049 116 V CA 2.142 64.349 62.300 -0.157 0.000 1.024 116 V CB -1.153 30.585 31.823 -0.140 0.000 0.648 116 V HN 0.561 nan 8.190 nan 0.000 0.447 117 A N -0.387 122.360 122.820 -0.122 0.000 1.877 117 A HA -0.167 4.158 4.320 0.007 0.000 0.216 117 A C 2.239 179.772 177.584 -0.084 0.000 1.186 117 A CA 1.855 53.838 52.037 -0.090 0.000 0.620 117 A CB -0.590 18.362 19.000 -0.081 0.000 0.822 117 A HN 0.483 nan 8.150 nan 0.000 0.443 118 L N -0.809 120.350 121.223 -0.106 0.000 2.042 118 L HA -0.242 4.102 4.340 0.007 0.000 0.210 118 L C 3.138 179.967 176.870 -0.069 0.000 1.076 118 L CA 1.169 55.958 54.840 -0.085 0.000 0.749 118 L CB -0.608 41.388 42.059 -0.106 0.000 0.893 118 L HN 0.473 nan 8.230 nan 0.000 0.432 119 A N -0.216 122.555 122.820 -0.083 0.000 1.940 119 A HA -0.166 4.158 4.320 0.007 0.000 0.219 119 A C 1.192 178.746 177.584 -0.049 0.000 1.176 119 A CA 1.609 53.608 52.037 -0.062 0.000 0.631 119 A CB -0.392 18.562 19.000 -0.077 0.000 0.814 119 A HN 0.609 nan 8.150 nan 0.000 0.446 120 E N 0.000 120.168 120.200 -0.054 0.000 2.725 120 E HA 0.000 4.354 4.350 0.007 0.000 0.291 120 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 120 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440