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 1oul_1_B DATA FIRST_RESID 6 DATA SEQUENCE SPKRPYLLRA YYDWLVDNSF TPYLVVDATY LGVNVPVEYV KDGQIVLNLS DATA SEQUENCE ASATGNLQLT NDFIQFNARF KGVSRELYIP XGAALAIYAR ENGDGVXFEP DATA SEQUENCE EEIYDELNIE PDTEQPTGFY E 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.573 174.600 -0.044 0.000 1.055 6 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 6 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 7 P HA 0.389 nan 4.420 nan 0.000 0.271 7 P C -0.117 177.216 177.300 0.054 0.000 1.218 7 P CA -0.043 63.003 63.100 -0.089 0.000 0.780 7 P CB 0.581 32.142 31.700 -0.232 0.000 0.901 8 K N 1.285 121.717 120.400 0.053 0.000 2.356 8 K HA 0.030 4.350 4.320 -0.000 0.000 0.195 8 K C 1.911 178.625 176.600 0.190 0.000 1.037 8 K CA 0.042 56.400 56.287 0.118 0.000 1.014 8 K CB 0.100 32.631 32.500 0.051 0.000 0.815 8 K HN 0.315 nan 8.250 nan 0.000 0.507 9 R N 1.699 122.274 120.500 0.125 0.000 2.134 9 R HA -0.168 4.172 4.340 -0.000 0.000 0.248 9 R C -1.018 175.187 176.300 -0.158 0.000 1.143 9 R CA 1.880 57.951 56.100 -0.048 0.000 0.957 9 R CB -0.921 29.349 30.300 -0.050 0.000 0.867 9 R HN 0.058 nan 8.270 nan 0.000 0.441 10 P HA -0.141 nan 4.420 nan 0.000 0.215 10 P C 0.496 177.685 177.300 -0.186 0.000 1.153 10 P CA 1.405 64.395 63.100 -0.185 0.000 0.853 10 P CB -0.111 31.453 31.700 -0.226 0.000 0.788 11 Y N -1.301 118.988 120.300 -0.018 0.000 2.263 11 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 11 Y C 2.416 178.370 175.900 0.091 0.000 1.130 11 Y CA 0.726 58.843 58.100 0.028 0.000 1.179 11 Y CB -1.227 37.250 38.460 0.028 0.000 0.998 11 Y HN -0.135 nan 8.280 nan 0.000 0.532 12 L N -0.550 120.835 121.223 0.271 0.000 2.056 12 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 12 L C 2.356 179.486 176.870 0.433 0.000 1.078 12 L CA 1.097 56.147 54.840 0.350 0.000 0.749 12 L CB -0.376 41.901 42.059 0.363 0.000 0.901 12 L HN 0.328 nan 8.230 nan 0.000 0.433 13 L N -0.408 120.958 121.223 0.238 0.000 2.017 13 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 13 L C 2.806 179.859 176.870 0.305 0.000 1.073 13 L CA 1.420 56.443 54.840 0.304 0.000 0.745 13 L CB -0.226 41.805 42.059 -0.047 0.000 0.894 13 L HN 0.183 nan 8.230 nan 0.000 0.432 14 R N -0.470 120.119 120.500 0.149 0.000 2.096 14 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 14 R C 2.271 178.718 176.300 0.245 0.000 1.127 14 R CA 1.191 57.373 56.100 0.137 0.000 0.968 14 R CB -0.459 29.835 30.300 -0.010 0.000 0.861 14 R HN 0.528 nan 8.270 nan 0.000 0.440 15 A N 0.230 123.202 122.820 0.254 0.000 1.877 15 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 15 A C 1.808 179.537 177.584 0.240 0.000 1.186 15 A CA 1.143 53.311 52.037 0.218 0.000 0.620 15 A CB -0.680 18.431 19.000 0.184 0.000 0.822 15 A HN 0.290 nan 8.150 nan 0.000 0.443 16 Y N -2.052 118.409 120.300 0.268 0.000 2.242 16 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 16 Y C 2.297 178.410 175.900 0.356 0.000 1.137 16 Y CA 1.748 60.033 58.100 0.309 0.000 1.181 16 Y CB -0.624 37.987 38.460 0.253 0.000 0.989 16 Y HN 0.512 nan 8.280 nan 0.000 0.527 17 Y N 1.178 121.684 120.300 0.343 0.000 2.097 17 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 17 Y C 2.086 178.085 175.900 0.166 0.000 1.152 17 Y CA 2.087 60.317 58.100 0.218 0.000 1.136 17 Y CB -0.388 38.151 38.460 0.132 0.000 0.975 17 Y HN 0.097 nan 8.280 nan 0.000 0.498 18 D N -0.850 119.737 120.400 0.312 0.000 2.117 18 D HA -0.233 4.407 4.640 -0.000 0.000 0.197 18 D C 1.788 178.140 176.300 0.086 0.000 0.987 18 D CA 1.508 55.616 54.000 0.179 0.000 0.829 18 D CB -0.995 39.919 40.800 0.190 0.000 0.961 18 D HN 0.622 nan 8.370 nan 0.000 0.460 19 W N 1.715 123.004 121.300 -0.018 0.000 2.363 19 W HA -0.098 4.562 4.660 0.000 0.000 0.296 19 W C 1.995 178.503 176.519 -0.018 0.000 1.212 19 W CA 1.005 58.320 57.345 -0.049 0.000 1.260 19 W CB -0.395 28.993 29.460 -0.119 0.000 1.131 19 W HN -0.106 nan 8.180 nan 0.000 0.530 20 L N -0.400 120.827 121.223 0.007 0.000 1.976 20 L HA -0.270 4.070 4.340 -0.000 0.000 0.209 20 L C 2.401 179.086 176.870 -0.309 0.000 1.071 20 L CA 1.609 56.371 54.840 -0.129 0.000 0.746 20 L CB -1.469 40.632 42.059 0.070 0.000 0.890 20 L HN -0.167 nan 8.230 nan 0.000 0.432 21 V N -0.138 119.581 119.914 -0.325 0.000 2.287 21 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 21 V C 2.049 177.965 176.094 -0.297 0.000 1.053 21 V CA 2.009 64.125 62.300 -0.307 0.000 1.027 21 V CB -0.604 31.037 31.823 -0.304 0.000 0.646 21 V HN 0.453 nan 8.190 nan 0.000 0.447 22 D N 0.028 120.257 120.400 -0.285 0.000 2.265 22 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 22 D C 1.722 177.775 176.300 -0.412 0.000 0.977 22 D CA 0.969 54.803 54.000 -0.277 0.000 0.871 22 D CB -0.337 40.338 40.800 -0.207 0.000 0.925 22 D HN 0.431 nan 8.370 nan 0.000 0.485 23 N N -0.138 118.174 118.700 -0.646 0.000 2.268 23 N HA 0.008 4.748 4.740 -0.000 0.000 0.204 23 N C -0.363 174.575 175.510 -0.954 0.000 1.124 23 N CA 0.099 52.619 53.050 -0.883 0.000 0.838 23 N CB 0.635 38.316 38.487 -1.344 0.000 0.994 23 N HN -0.181 nan 8.380 nan 0.000 0.489 24 S N 0.008 115.351 115.700 -0.596 0.000 3.672 24 S HA -0.168 4.302 4.470 -0.000 0.000 0.319 24 S C -0.107 174.285 174.600 -0.346 0.000 1.151 24 S CA 0.477 58.429 58.200 -0.413 0.000 0.911 24 S CB -1.935 61.055 63.200 -0.350 0.000 0.939 24 S HN 0.362 nan 8.310 nan 0.000 0.524 25 F N 0.826 120.630 119.950 -0.244 0.000 2.425 25 F HA 0.379 4.906 4.527 -0.001 0.000 0.331 25 F C 1.111 176.806 175.800 -0.175 0.000 1.085 25 F CA -0.991 56.888 58.000 -0.203 0.000 1.028 25 F CB 1.282 40.143 39.000 -0.233 0.000 1.177 25 F HN -0.102 nan 8.300 nan 0.000 0.487 26 T N 4.574 119.177 114.554 0.081 0.000 2.727 26 T HA 0.195 4.545 4.350 -0.000 0.000 0.298 26 T C -2.537 172.170 174.700 0.012 0.000 0.942 26 T CA -1.352 60.757 62.100 0.015 0.000 0.997 26 T CB 0.519 69.392 68.868 0.009 0.000 0.917 26 T HN 0.195 nan 8.240 nan 0.000 0.487 27 P HA 0.207 nan 4.420 nan 0.000 0.281 27 P C -1.247 176.140 177.300 0.145 0.000 1.286 27 P CA -0.483 62.627 63.100 0.018 0.000 0.772 27 P CB 0.402 32.032 31.700 -0.117 0.000 0.862 28 Y N 3.102 123.227 120.300 -0.293 0.000 2.341 28 Y HA 0.405 4.955 4.550 -0.000 0.000 0.337 28 Y C 0.366 176.032 175.900 -0.391 0.000 1.014 28 Y CA -1.258 56.602 58.100 -0.401 0.000 1.111 28 Y CB 1.681 39.728 38.460 -0.687 0.000 1.194 28 Y HN 0.250 nan 8.280 nan 0.000 0.462 29 L N 4.615 125.769 121.223 -0.114 0.000 2.296 29 L HA 0.648 4.988 4.340 -0.000 0.000 0.286 29 L C -1.172 175.687 176.870 -0.017 0.000 1.023 29 L CA -0.601 54.221 54.840 -0.030 0.000 0.812 29 L CB 1.170 43.252 42.059 0.039 0.000 1.223 29 L HN 0.335 nan 8.230 nan 0.000 0.421 30 V N 6.124 126.056 119.914 0.029 0.000 2.406 30 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 30 V C -0.054 176.082 176.094 0.071 0.000 1.043 30 V CA -0.519 61.822 62.300 0.069 0.000 0.915 30 V CB 1.269 33.161 31.823 0.115 0.000 0.988 30 V HN 0.544 nan 8.190 nan 0.000 0.466 31 V N 3.618 123.569 119.914 0.062 0.000 2.513 31 V HA 0.347 4.467 4.120 -0.000 0.000 0.299 31 V C -0.093 176.031 176.094 0.049 0.000 1.035 31 V CA -0.644 61.683 62.300 0.046 0.000 0.889 31 V CB 2.096 33.947 31.823 0.046 0.000 0.988 31 V HN 0.921 nan 8.190 nan 0.000 0.440 32 D N 3.983 124.404 120.400 0.036 0.000 2.483 32 D HA 0.272 4.912 4.640 -0.000 0.000 0.220 32 D C 1.002 177.351 176.300 0.083 0.000 1.173 32 D CA -0.131 53.907 54.000 0.063 0.000 0.964 32 D CB 1.172 42.014 40.800 0.071 0.000 1.046 32 D HN 0.641 nan 8.370 nan 0.000 0.517 33 A N 2.966 125.829 122.820 0.072 0.000 2.277 33 A HA -0.048 4.272 4.320 -0.000 0.000 0.208 33 A C 1.780 179.410 177.584 0.076 0.000 1.202 33 A CA 0.746 52.825 52.037 0.069 0.000 0.762 33 A CB -0.205 18.829 19.000 0.057 0.000 0.770 33 A HN 0.504 nan 8.150 nan 0.000 0.487 34 T N -2.067 112.545 114.554 0.096 0.000 3.015 34 T HA 0.163 4.513 4.350 -0.000 0.000 0.250 34 T C 0.452 175.213 174.700 0.102 0.000 1.057 34 T CA -0.192 61.957 62.100 0.083 0.000 1.066 34 T CB -0.209 68.702 68.868 0.073 0.000 0.959 34 T HN 0.493 nan 8.240 nan 0.000 0.488 35 Y N 1.933 122.240 120.300 0.011 0.000 2.511 35 Y HA 0.289 4.839 4.550 0.000 0.000 0.347 35 Y C -0.224 175.685 175.900 0.015 0.000 1.257 35 Y CA -1.088 57.018 58.100 0.010 0.000 1.469 35 Y CB 0.335 38.789 38.460 -0.010 0.000 1.353 35 Y HN -0.047 nan 8.280 nan 0.000 0.617 36 L N 4.220 125.223 121.223 -0.367 0.000 2.462 36 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 36 L C 1.199 178.130 176.870 0.101 0.000 1.166 36 L CA 1.039 55.786 54.840 -0.156 0.000 0.880 36 L CB -0.181 41.708 42.059 -0.283 0.000 1.142 36 L HN 0.890 nan 8.230 nan 0.000 0.473 37 G N 1.763 110.627 108.800 0.106 0.000 2.175 37 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 37 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 37 G C 0.257 175.290 174.900 0.221 0.000 0.982 37 G CA -0.067 45.145 45.100 0.188 0.000 0.641 37 G HN 0.493 nan 8.290 nan 0.000 0.527 38 V N 0.864 120.870 119.914 0.153 0.000 2.763 38 V HA 0.324 4.443 4.120 -0.000 0.000 0.306 38 V C 0.755 176.904 176.094 0.091 0.000 1.059 38 V CA 0.779 63.139 62.300 0.100 0.000 1.138 38 V CB 1.525 33.396 31.823 0.080 0.000 0.940 38 V HN 0.506 nan 8.190 nan 0.000 0.489 39 N N 3.158 121.902 118.700 0.073 0.000 2.648 39 N HA 0.559 5.299 4.740 -0.000 0.000 0.261 39 N C -1.193 174.294 175.510 -0.037 0.000 1.138 39 N CA -0.381 52.687 53.050 0.029 0.000 0.804 39 N CB 1.456 39.976 38.487 0.055 0.000 1.237 39 N HN 0.610 nan 8.380 nan 0.000 0.532 40 V N 0.625 120.505 119.914 -0.056 0.000 3.114 40 V HA 0.708 4.828 4.120 -0.000 0.000 0.308 40 V C -2.798 173.214 176.094 -0.137 0.000 1.168 40 V CA -2.195 60.037 62.300 -0.114 0.000 1.015 40 V CB 1.381 33.170 31.823 -0.057 0.000 1.050 40 V HN 0.298 nan 8.190 nan 0.000 0.433 41 P HA 0.184 nan 4.420 nan 0.000 0.264 41 P C 1.065 178.341 177.300 -0.040 0.000 1.236 41 P CA 0.188 63.170 63.100 -0.196 0.000 0.811 41 P CB 0.790 32.235 31.700 -0.425 0.000 0.840 42 V N 1.389 121.287 119.914 -0.026 0.000 2.982 42 V HA -0.235 3.885 4.120 -0.000 0.000 0.265 42 V C 1.368 177.461 176.094 -0.003 0.000 1.122 42 V CA 1.521 63.820 62.300 -0.002 0.000 1.143 42 V CB -1.153 30.662 31.823 -0.013 0.000 0.726 42 V HN 0.267 nan 8.190 nan 0.000 0.507 43 E N 0.072 120.257 120.200 -0.024 0.000 2.268 43 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 43 E C 1.182 177.630 176.600 -0.253 0.000 0.995 43 E CA 1.300 57.604 56.400 -0.160 0.000 0.836 43 E CB -0.356 29.184 29.700 -0.266 0.000 0.763 43 E HN 0.882 nan 8.360 nan 0.000 0.491 44 Y N -0.863 119.430 120.300 -0.012 0.000 2.636 44 Y HA 0.274 4.824 4.550 -0.000 0.000 0.260 44 Y C -0.069 175.869 175.900 0.063 0.000 1.177 44 Y CA -0.495 57.645 58.100 0.066 0.000 1.209 44 Y CB 0.648 39.220 38.460 0.187 0.000 1.166 44 Y HN -0.223 nan 8.280 nan 0.000 0.531 45 V N 1.761 121.759 119.914 0.141 0.000 2.481 45 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 45 V C -0.140 175.997 176.094 0.072 0.000 1.042 45 V CA -1.021 61.340 62.300 0.102 0.000 0.928 45 V CB 1.766 33.629 31.823 0.067 0.000 0.986 45 V HN 0.122 nan 8.190 nan 0.000 0.462 46 K N 3.250 123.695 120.400 0.075 0.000 2.463 46 K HA 0.360 4.680 4.320 -0.000 0.000 0.255 46 K C -0.897 175.735 176.600 0.053 0.000 0.942 46 K CA -0.511 55.811 56.287 0.058 0.000 0.814 46 K CB 0.976 33.516 32.500 0.066 0.000 1.122 46 K HN 0.714 nan 8.250 nan 0.000 0.425 47 D N 3.463 123.888 120.400 0.041 0.000 2.697 47 D HA -0.168 4.472 4.640 -0.000 0.000 0.238 47 D C 0.441 176.768 176.300 0.044 0.000 1.152 47 D CA 1.784 55.807 54.000 0.038 0.000 0.666 47 D CB -1.422 39.401 40.800 0.038 0.000 1.037 47 D HN 1.074 nan 8.370 nan 0.000 0.423 48 G N 0.177 109.004 108.800 0.044 0.000 2.366 48 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.299 48 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.299 48 G C 0.028 174.964 174.900 0.059 0.000 1.020 48 G CA 0.970 46.099 45.100 0.050 0.000 1.026 48 G HN 0.708 nan 8.290 nan 0.000 0.512 49 Q N -1.214 118.624 119.800 0.063 0.000 2.430 49 Q HA 0.600 4.939 4.340 -0.000 0.000 0.253 49 Q C -1.277 174.771 176.000 0.081 0.000 0.945 49 Q CA -0.806 55.039 55.803 0.071 0.000 0.964 49 Q CB 1.678 30.458 28.738 0.069 0.000 1.460 49 Q HN 0.525 nan 8.270 nan 0.000 0.428 50 I N 2.855 123.475 120.570 0.084 0.000 2.689 50 I HA 0.645 4.815 4.170 -0.000 0.000 0.299 50 I C -1.364 174.799 176.117 0.076 0.000 1.059 50 I CA -1.050 60.309 61.300 0.097 0.000 1.055 50 I CB 1.978 40.047 38.000 0.115 0.000 1.243 50 I HN 0.440 nan 8.210 nan 0.000 0.425 51 V N 7.548 127.495 119.914 0.054 0.000 2.384 51 V HA 0.439 4.559 4.120 -0.000 0.000 0.287 51 V C -0.099 175.908 176.094 -0.146 0.000 1.020 51 V CA -0.485 61.801 62.300 -0.024 0.000 0.850 51 V CB 1.361 33.193 31.823 0.016 0.000 0.987 51 V HN 0.498 nan 8.190 nan 0.000 0.436 52 L N 3.728 124.857 121.223 -0.157 0.000 2.334 52 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 52 L C 0.075 176.709 176.870 -0.393 0.000 1.020 52 L CA -0.665 54.073 54.840 -0.171 0.000 0.812 52 L CB 1.605 43.730 42.059 0.110 0.000 1.264 52 L HN 0.505 nan 8.230 nan 0.000 0.439 53 N N 2.188 120.656 118.700 -0.387 0.000 2.426 53 N HA 0.293 5.033 4.740 -0.000 0.000 0.257 53 N C -0.140 175.228 175.510 -0.235 0.000 1.002 53 N CA -0.199 52.655 53.050 -0.327 0.000 0.942 53 N CB 1.150 39.486 38.487 -0.252 0.000 1.112 53 N HN 0.582 nan 8.380 nan 0.000 0.499 54 L N 1.675 122.809 121.223 -0.149 0.000 2.700 54 L HA 0.164 4.504 4.340 -0.000 0.000 0.234 54 L C 0.958 177.839 176.870 0.019 0.000 1.156 54 L CA -0.271 54.465 54.840 -0.173 0.000 0.946 54 L CB -0.365 41.703 42.059 0.016 0.000 1.216 54 L HN 0.448 nan 8.230 nan 0.000 0.493 55 S N -0.123 115.571 115.700 -0.010 0.000 2.580 55 S HA 0.240 4.710 4.470 -0.000 0.000 0.266 55 S C 1.549 176.157 174.600 0.013 0.000 1.354 55 S CA 0.024 58.225 58.200 0.002 0.000 1.008 55 S CB 1.672 64.868 63.200 -0.008 0.000 0.898 55 S HN 0.211 nan 8.310 nan 0.000 0.555 56 A N 1.707 124.546 122.820 0.031 0.000 1.892 56 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 56 A C 2.534 180.123 177.584 0.008 0.000 1.188 56 A CA 2.265 54.320 52.037 0.029 0.000 0.631 56 A CB -1.730 17.286 19.000 0.027 0.000 0.822 56 A HN 1.120 nan 8.150 nan 0.000 0.447 57 S N -0.255 115.445 115.700 0.001 0.000 2.374 57 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 57 S C 1.837 176.434 174.600 -0.004 0.000 1.037 57 S CA 1.690 59.889 58.200 -0.001 0.000 1.024 57 S CB -0.447 62.751 63.200 -0.004 0.000 0.861 57 S HN 0.984 nan 8.310 nan 0.000 0.456 58 A N 0.541 123.350 122.820 -0.019 0.000 2.278 58 A HA 0.362 4.682 4.320 -0.000 0.000 0.212 58 A C 0.882 178.463 177.584 -0.005 0.000 1.213 58 A CA 0.602 52.620 52.037 -0.032 0.000 0.840 58 A CB -0.460 18.501 19.000 -0.066 0.000 0.866 58 A HN 0.683 nan 8.150 nan 0.000 0.489 59 T N -3.928 110.628 114.554 0.003 0.000 2.903 59 T HA 0.641 4.991 4.350 -0.000 0.000 0.299 59 T C -0.257 174.500 174.700 0.095 0.000 1.093 59 T CA -0.119 62.020 62.100 0.066 0.000 1.002 59 T CB 1.742 70.533 68.868 -0.128 0.000 1.127 59 T HN 0.588 nan 8.240 nan 0.000 0.488 60 G N 0.772 109.671 108.800 0.165 0.000 2.530 60 G HA2 0.503 4.463 3.960 -0.000 0.000 0.316 60 G HA3 0.503 4.463 3.960 -0.000 0.000 0.316 60 G C 0.024 175.004 174.900 0.133 0.000 1.298 60 G CA -0.861 44.309 45.100 0.115 0.000 0.948 60 G HN 1.185 nan 8.290 nan 0.000 0.486 61 N N -0.023 118.731 118.700 0.090 0.000 2.714 61 N HA -0.191 4.549 4.740 -0.000 0.000 0.253 61 N C 0.028 175.609 175.510 0.118 0.000 1.024 61 N CA -0.200 52.903 53.050 0.088 0.000 0.726 61 N CB -0.458 38.080 38.487 0.085 0.000 0.908 61 N HN 0.479 nan 8.380 nan 0.000 0.542 62 L N 2.183 123.459 121.223 0.088 0.000 2.410 62 L HA 0.118 4.458 4.340 -0.000 0.000 0.273 62 L C 0.251 177.135 176.870 0.023 0.000 1.152 62 L CA 0.547 55.426 54.840 0.066 0.000 0.855 62 L CB 0.912 42.925 42.059 -0.076 0.000 1.129 62 L HN 0.216 nan 8.230 nan 0.000 0.463 63 Q N 5.452 125.293 119.800 0.069 0.000 2.304 63 Q HA 0.505 4.845 4.340 -0.000 0.000 0.270 63 Q C -1.548 174.430 176.000 -0.036 0.000 1.035 63 Q CA -0.773 55.041 55.803 0.019 0.000 0.781 63 Q CB 1.625 30.421 28.738 0.097 0.000 1.261 63 Q HN 0.683 nan 8.270 nan 0.000 0.444 64 L N 2.906 124.035 121.223 -0.157 0.000 2.360 64 L HA 0.378 4.718 4.340 -0.000 0.000 0.265 64 L C -0.230 176.481 176.870 -0.265 0.000 1.066 64 L CA -0.339 54.371 54.840 -0.217 0.000 0.929 64 L CB 1.102 42.985 42.059 -0.292 0.000 1.306 64 L HN 0.712 nan 8.230 nan 0.000 0.434 65 T N 0.037 114.375 114.554 -0.360 0.000 2.847 65 T HA 0.146 4.496 4.350 -0.000 0.000 0.279 65 T C 1.242 175.687 174.700 -0.426 0.000 0.984 65 T CA -0.493 61.312 62.100 -0.492 0.000 0.988 65 T CB 1.105 69.379 68.868 -0.989 0.000 1.040 65 T HN 0.414 nan 8.240 nan 0.000 0.528 66 N N 1.195 119.674 118.700 -0.367 0.000 2.381 66 N HA -0.058 4.682 4.740 -0.000 0.000 0.182 66 N C 1.037 176.439 175.510 -0.180 0.000 1.025 66 N CA 0.901 53.795 53.050 -0.260 0.000 0.888 66 N CB 0.047 38.438 38.487 -0.160 0.000 0.965 66 N HN 0.501 nan 8.380 nan 0.000 0.438 67 D N -0.878 119.359 120.400 -0.272 0.000 2.380 67 D HA 0.092 4.732 4.640 -0.000 0.000 0.212 67 D C 0.049 176.327 176.300 -0.037 0.000 1.021 67 D CA 0.379 54.319 54.000 -0.100 0.000 0.884 67 D CB 0.719 41.543 40.800 0.040 0.000 1.001 67 D HN 0.221 nan 8.370 nan 0.000 0.506 68 F N -0.998 118.893 119.950 -0.098 0.000 2.773 68 F HA 0.513 5.040 4.527 0.000 0.000 0.314 68 F C -1.665 174.038 175.800 -0.160 0.000 1.160 68 F CA -1.517 56.358 58.000 -0.208 0.000 0.920 68 F CB 0.523 39.340 39.000 -0.305 0.000 1.323 68 F HN -0.420 nan 8.300 nan 0.000 0.457 69 I N 1.746 122.402 120.570 0.143 0.000 2.441 69 I HA 0.579 4.749 4.170 -0.000 0.000 0.295 69 I C -0.727 175.567 176.117 0.295 0.000 0.994 69 I CA -0.313 61.083 61.300 0.161 0.000 1.144 69 I CB 1.896 39.953 38.000 0.095 0.000 1.314 69 I HN 0.722 nan 8.210 nan 0.000 0.445 70 Q N 6.540 126.574 119.800 0.390 0.000 2.309 70 Q HA 0.703 5.043 4.340 -0.000 0.000 0.273 70 Q C -1.864 174.382 176.000 0.411 0.000 1.040 70 Q CA -0.632 55.371 55.803 0.332 0.000 0.834 70 Q CB 2.378 31.319 28.738 0.338 0.000 1.345 70 Q HN 0.580 nan 8.270 nan 0.000 0.414 71 F N -0.112 119.883 119.950 0.074 0.000 2.770 71 F HA 0.535 5.062 4.527 0.000 0.000 0.313 71 F C -1.720 174.110 175.800 0.051 0.000 1.154 71 F CA -1.284 56.748 58.000 0.053 0.000 0.923 71 F CB 0.963 39.984 39.000 0.036 0.000 1.301 71 F HN 0.295 nan 8.300 nan 0.000 0.449 72 N N 1.630 120.447 118.700 0.195 0.000 2.419 72 N HA 0.657 5.397 4.740 -0.000 0.000 0.264 72 N C -0.889 174.732 175.510 0.184 0.000 1.031 72 N CA -0.157 52.942 53.050 0.082 0.000 0.951 72 N CB 1.758 40.296 38.487 0.085 0.000 1.101 72 N HN 0.975 nan 8.380 nan 0.000 0.488 73 A N 2.332 125.201 122.820 0.081 0.000 2.374 73 A HA 0.655 4.975 4.320 -0.000 0.000 0.317 73 A C -0.289 177.399 177.584 0.173 0.000 1.094 73 A CA -0.782 51.364 52.037 0.180 0.000 0.765 73 A CB 1.623 20.772 19.000 0.249 0.000 1.268 73 A HN 0.623 nan 8.150 nan 0.000 0.438 74 R N 1.525 122.070 120.500 0.075 0.000 2.393 74 R HA 0.568 4.908 4.340 -0.000 0.000 0.315 74 R C -2.065 174.214 176.300 -0.037 0.000 0.952 74 R CA -0.361 55.791 56.100 0.086 0.000 0.842 74 R CB 0.622 30.941 30.300 0.032 0.000 1.163 74 R HN 0.539 nan 8.270 nan 0.000 0.450 75 F N 4.505 124.382 119.950 -0.121 0.000 2.311 75 F HA 0.342 4.869 4.527 -0.000 0.000 0.371 75 F C 0.103 175.901 175.800 -0.004 0.000 1.083 75 F CA -0.796 57.086 58.000 -0.198 0.000 1.113 75 F CB 1.426 40.102 39.000 -0.540 0.000 1.349 75 F HN 0.566 nan 8.300 nan 0.000 0.470 76 K N 1.856 122.337 120.400 0.136 0.000 3.393 76 K HA -0.192 4.128 4.320 -0.000 0.000 0.272 76 K C 1.043 177.711 176.600 0.113 0.000 1.004 76 K CA 0.532 56.903 56.287 0.140 0.000 0.764 76 K CB -1.501 31.125 32.500 0.210 0.000 1.373 76 K HN 1.130 nan 8.250 nan 0.000 0.458 77 G N -1.092 107.756 108.800 0.079 0.000 2.245 77 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.264 77 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.264 77 G C 0.251 175.194 174.900 0.072 0.000 0.985 77 G CA 0.233 45.372 45.100 0.065 0.000 0.625 77 G HN 0.399 nan 8.290 nan 0.000 0.536 78 V N 2.470 122.446 119.914 0.103 0.000 2.162 78 V HA 0.472 4.591 4.120 -0.000 0.000 0.255 78 V C 1.000 177.150 176.094 0.094 0.000 1.304 78 V CA 0.130 62.484 62.300 0.091 0.000 1.198 78 V CB 0.542 32.426 31.823 0.102 0.000 1.333 78 V HN 0.354 nan 8.190 nan 0.000 0.493 79 S N 4.835 120.577 115.700 0.070 0.000 2.549 79 S HA 0.507 4.977 4.470 -0.000 0.000 0.286 79 S C 0.374 174.996 174.600 0.037 0.000 1.314 79 S CA -0.192 58.047 58.200 0.065 0.000 1.062 79 S CB 0.372 63.600 63.200 0.047 0.000 0.865 79 S HN 0.954 nan 8.310 nan 0.000 0.498 80 R N 1.565 122.082 120.500 0.029 0.000 2.741 80 R HA 0.422 4.762 4.340 -0.000 0.000 0.274 80 R C -1.576 174.689 176.300 -0.058 0.000 1.029 80 R CA -1.031 55.055 56.100 -0.023 0.000 0.880 80 R CB 1.014 31.280 30.300 -0.057 0.000 1.264 80 R HN 0.546 nan 8.270 nan 0.000 0.465 81 E N 1.393 121.538 120.200 -0.090 0.000 2.231 81 E HA 0.398 4.748 4.350 -0.000 0.000 0.277 81 E C -1.094 175.388 176.600 -0.196 0.000 0.999 81 E CA -0.726 55.595 56.400 -0.131 0.000 0.827 81 E CB 1.251 30.896 29.700 -0.091 0.000 1.101 81 E HN 0.412 nan 8.360 nan 0.000 0.393 82 L N 4.732 125.755 121.223 -0.333 0.000 2.341 82 L HA 0.404 4.744 4.340 -0.000 0.000 0.278 82 L C -1.181 175.576 176.870 -0.188 0.000 1.005 82 L CA -1.065 53.557 54.840 -0.364 0.000 0.818 82 L CB 1.311 42.915 42.059 -0.758 0.000 1.259 82 L HN 0.623 nan 8.230 nan 0.000 0.418 83 Y N 4.595 124.773 120.300 -0.203 0.000 2.350 83 Y HA 0.661 5.211 4.550 0.000 0.000 0.338 83 Y C -0.981 174.880 175.900 -0.066 0.000 0.961 83 Y CA -0.807 57.203 58.100 -0.149 0.000 1.100 83 Y CB 1.348 39.690 38.460 -0.197 0.000 1.179 83 Y HN 0.391 nan 8.280 nan 0.000 0.454 84 I N 9.425 129.683 120.570 -0.519 0.000 2.468 84 I HA 0.408 4.578 4.170 -0.000 0.000 0.284 84 I C -2.446 173.392 176.117 -0.465 0.000 1.038 84 I CA -2.053 59.027 61.300 -0.368 0.000 1.083 84 I CB 1.839 39.766 38.000 -0.122 0.000 1.223 84 I HN 0.493 nan 8.210 nan 0.000 0.443 88 A N 0.378 122.568 122.820 -1.051 0.000 2.195 88 A HA 0.738 5.058 4.320 -0.000 0.000 0.210 88 A C 1.497 178.918 177.584 -0.272 0.000 1.165 88 A CA 1.241 52.933 52.037 -0.575 0.000 0.806 88 A CB -0.128 18.698 19.000 -0.289 0.000 0.847 88 A HN 1.360 nan 8.150 nan 0.000 0.482 89 A N 0.267 122.916 122.820 -0.285 0.000 2.438 89 A HA 0.524 4.844 4.320 -0.000 0.000 0.280 89 A C 0.911 178.571 177.584 0.126 0.000 1.160 89 A CA -0.235 51.762 52.037 -0.068 0.000 0.821 89 A CB -0.175 18.737 19.000 -0.147 0.000 1.101 89 A HN 0.436 nan 8.150 nan 0.000 0.515 90 L N 1.647 122.973 121.223 0.171 0.000 2.221 90 L HA 0.378 4.718 4.340 -0.000 0.000 0.202 90 L C 1.139 178.076 176.870 0.112 0.000 1.074 90 L CA 1.081 56.023 54.840 0.170 0.000 0.795 90 L CB -0.219 41.888 42.059 0.081 0.000 0.960 90 L HN 0.798 nan 8.230 nan 0.000 0.458 91 A N -0.423 122.415 122.820 0.029 0.000 2.586 91 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 91 A C -1.805 175.697 177.584 -0.137 0.000 1.062 91 A CA -0.359 51.490 52.037 -0.314 0.000 0.666 91 A CB 1.705 20.617 19.000 -0.147 0.000 1.281 91 A HN -0.013 nan 8.150 nan 0.000 0.421 92 I N 0.844 121.271 120.570 -0.239 0.000 2.607 92 I HA 0.736 4.906 4.170 -0.000 0.000 0.290 92 I C -1.697 174.420 176.117 0.001 0.000 1.129 92 I CA -0.705 60.557 61.300 -0.063 0.000 1.042 92 I CB 1.858 39.930 38.000 0.120 0.000 1.242 92 I HN 0.978 nan 8.210 nan 0.000 0.421 93 Y N 5.404 125.727 120.300 0.040 0.000 2.670 93 Y HA 0.854 5.404 4.550 -0.000 0.000 0.334 93 Y C -0.940 174.962 175.900 0.004 0.000 1.185 93 Y CA -1.328 56.782 58.100 0.017 0.000 1.053 93 Y CB 0.715 39.145 38.460 -0.050 0.000 1.298 93 Y HN 0.569 nan 8.280 nan 0.000 0.459 94 A N 2.504 125.446 122.820 0.203 0.000 2.366 94 A HA 0.378 4.698 4.320 -0.000 0.000 0.272 94 A C 1.243 178.803 177.584 -0.040 0.000 1.135 94 A CA -0.574 51.429 52.037 -0.057 0.000 0.804 94 A CB 0.544 19.256 19.000 -0.481 0.000 1.064 94 A HN 0.896 nan 8.150 nan 0.000 0.499 95 R N 0.999 121.334 120.500 -0.275 0.000 2.120 95 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 95 R C 0.680 176.836 176.300 -0.240 0.000 1.123 95 R CA 1.890 57.714 56.100 -0.461 0.000 0.975 95 R CB 0.042 29.779 30.300 -0.939 0.000 0.866 95 R HN 0.872 nan 8.270 nan 0.000 0.446 96 E N -0.106 119.974 120.200 -0.200 0.000 2.347 96 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 96 E C 0.836 177.337 176.600 -0.166 0.000 1.008 96 E CA 1.312 57.629 56.400 -0.139 0.000 0.852 96 E CB 0.032 29.711 29.700 -0.034 0.000 0.783 96 E HN 0.699 nan 8.360 nan 0.000 0.505 97 N N -3.537 115.024 118.700 -0.232 0.000 1.899 97 N HA 0.048 4.787 4.740 -0.000 0.000 0.223 97 N C 1.078 176.475 175.510 -0.188 0.000 1.411 97 N CA 0.324 53.255 53.050 -0.199 0.000 0.737 97 N CB 0.721 39.073 38.487 -0.225 0.000 1.100 97 N HN 0.137 nan 8.380 nan 0.000 0.527 98 G N 1.324 110.014 108.800 -0.184 0.000 2.205 98 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.261 98 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.261 98 G C -0.283 174.532 174.900 -0.141 0.000 0.980 98 G CA 0.575 45.510 45.100 -0.274 0.000 0.632 98 G HN 0.535 nan 8.290 nan 0.000 0.533 99 D N 1.292 121.646 120.400 -0.077 0.000 2.450 99 D HA 0.524 5.164 4.640 -0.000 0.000 0.247 99 D C 0.897 177.286 176.300 0.149 0.000 1.162 99 D CA 1.982 55.995 54.000 0.022 0.000 0.879 99 D CB 0.438 41.284 40.800 0.076 0.000 1.163 99 D HN 1.035 nan 8.370 nan 0.000 0.472 100 G N 0.885 109.744 108.800 0.099 0.000 2.392 100 G HA2 0.464 4.424 3.960 -0.000 0.000 0.260 100 G HA3 0.464 4.424 3.960 -0.000 0.000 0.260 100 G C -1.035 173.712 174.900 -0.255 0.000 1.226 100 G CA -0.021 45.119 45.100 0.067 0.000 0.913 100 G HN 0.753 nan 8.290 nan 0.000 0.483 104 E N 4.893 125.218 120.200 0.210 0.000 2.373 104 E HA 0.238 4.588 4.350 -0.000 0.000 0.267 104 E C -2.209 174.485 176.600 0.156 0.000 1.032 104 E CA -1.677 54.803 56.400 0.134 0.000 0.889 104 E CB 0.895 30.656 29.700 0.102 0.000 0.984 104 E HN 0.179 nan 8.360 nan 0.000 0.425 105 P HA 0.025 nan 4.420 nan 0.000 0.267 105 P C -1.220 176.149 177.300 0.115 0.000 1.205 105 P CA 0.452 63.633 63.100 0.135 0.000 0.765 105 P CB 0.635 32.397 31.700 0.103 0.000 0.828 106 E N 1.329 121.611 120.200 0.137 0.000 2.210 106 E HA 0.163 4.513 4.350 -0.000 0.000 0.266 106 E C -0.451 176.137 176.600 -0.020 0.000 0.883 106 E CA -0.718 55.695 56.400 0.022 0.000 0.761 106 E CB 1.799 31.456 29.700 -0.072 0.000 1.156 106 E HN 0.472 nan 8.360 nan 0.000 0.412 107 E N 4.801 124.983 120.200 -0.030 0.000 1.944 107 E HA 0.097 4.447 4.350 -0.000 0.000 0.272 107 E C -0.021 176.532 176.600 -0.079 0.000 1.195 107 E CA 0.463 56.852 56.400 -0.019 0.000 0.926 107 E CB 0.049 29.745 29.700 -0.006 0.000 1.051 107 E HN 0.684 nan 8.360 nan 0.000 0.404 108 I N 2.962 123.480 120.570 -0.087 0.000 4.612 108 I HA -0.118 4.052 4.170 -0.000 0.000 0.382 108 I C -0.338 175.769 176.117 -0.017 0.000 0.697 108 I CA -0.169 61.058 61.300 -0.122 0.000 1.470 108 I CB -0.061 37.773 38.000 -0.278 0.000 3.230 108 I HN 0.432 nan 8.210 nan 0.000 0.963 109 Y N 1.676 122.040 120.300 0.107 0.000 2.461 109 Y HA 0.203 4.753 4.550 -0.000 0.000 0.277 109 Y C 0.710 176.770 175.900 0.267 0.000 1.182 109 Y CA -0.271 57.944 58.100 0.193 0.000 1.276 109 Y CB 0.299 38.816 38.460 0.095 0.000 1.087 109 Y HN 0.112 nan 8.280 nan 0.000 0.519 110 D N 1.512 122.072 120.400 0.267 0.000 2.225 110 D HA -0.035 4.605 4.640 -0.000 0.000 0.248 110 D C 0.846 177.211 176.300 0.108 0.000 1.096 110 D CA 0.035 54.140 54.000 0.174 0.000 0.863 110 D CB 1.409 42.276 40.800 0.112 0.000 1.156 110 D HN 0.333 nan 8.370 nan 0.000 0.450 111 E N 3.243 123.471 120.200 0.048 0.000 2.273 111 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 111 E C 1.679 178.292 176.600 0.021 0.000 1.002 111 E CA 0.743 57.146 56.400 0.005 0.000 0.828 111 E CB 0.167 29.841 29.700 -0.043 0.000 0.747 111 E HN 0.589 nan 8.360 nan 0.000 0.491 112 L N 0.314 121.555 121.223 0.030 0.000 2.141 112 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 112 L C 1.202 178.088 176.870 0.026 0.000 1.094 112 L CA 1.163 56.017 54.840 0.024 0.000 0.763 112 L CB -0.060 42.014 42.059 0.025 0.000 0.908 112 L HN 0.174 nan 8.230 nan 0.000 0.437 113 N N -0.968 117.754 118.700 0.036 0.000 2.280 113 N HA 0.192 4.932 4.740 -0.000 0.000 0.192 113 N C -0.121 175.413 175.510 0.040 0.000 1.109 113 N CA 0.136 53.204 53.050 0.031 0.000 0.855 113 N CB 0.395 38.895 38.487 0.022 0.000 0.974 113 N HN 0.175 nan 8.380 nan 0.000 0.482 114 I N 1.141 121.741 120.570 0.050 0.000 2.365 114 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 114 I C 0.509 176.649 176.117 0.038 0.000 1.004 114 I CA -0.616 60.718 61.300 0.057 0.000 1.311 114 I CB 1.016 39.053 38.000 0.062 0.000 1.401 114 I HN 0.044 nan 8.210 nan 0.000 0.491 115 E N 6.535 126.758 120.200 0.039 0.000 2.508 115 E HA -0.006 4.344 4.350 -0.000 0.000 0.266 115 E C -2.122 174.491 176.600 0.023 0.000 1.010 115 E CA -1.190 55.227 56.400 0.029 0.000 0.955 115 E CB 0.022 29.740 29.700 0.031 0.000 0.946 115 E HN 0.328 nan 8.360 nan 0.000 0.454 116 P HA -0.170 nan 4.420 nan 0.000 0.252 116 P C -0.052 177.255 177.300 0.011 0.000 1.147 116 P CA 0.700 63.807 63.100 0.012 0.000 0.779 116 P CB 0.284 31.991 31.700 0.011 0.000 0.733 117 D N 2.209 122.614 120.400 0.008 0.000 2.333 117 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 117 D C 0.016 176.318 176.300 0.003 0.000 0.984 117 D CA 0.750 54.752 54.000 0.005 0.000 0.873 117 D CB 0.600 41.399 40.800 -0.002 0.000 0.935 117 D HN 0.415 nan 8.370 nan 0.000 0.521 118 T N -2.109 112.447 114.554 0.004 0.000 2.912 118 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 118 T C -0.338 174.366 174.700 0.008 0.000 1.052 118 T CA -0.953 61.151 62.100 0.005 0.000 0.996 118 T CB 2.617 71.487 68.868 0.004 0.000 1.070 118 T HN -0.114 nan 8.240 nan 0.000 0.465 119 E N 1.558 121.764 120.200 0.009 0.000 2.318 119 E HA 0.236 4.586 4.350 -0.000 0.000 0.265 119 E C 0.043 176.651 176.600 0.013 0.000 1.069 119 E CA -0.988 55.419 56.400 0.011 0.000 0.893 119 E CB 0.665 30.372 29.700 0.011 0.000 1.076 119 E HN 0.518 nan 8.360 nan 0.000 0.414 120 Q N 1.308 121.116 119.800 0.013 0.000 2.364 120 Q HA 0.146 4.486 4.340 -0.000 0.000 0.267 120 Q C -2.132 173.880 176.000 0.020 0.000 0.999 120 Q CA -1.523 54.288 55.803 0.015 0.000 0.886 120 Q CB -0.234 28.512 28.738 0.013 0.000 1.243 120 Q HN 0.194 nan 8.270 nan 0.000 0.415 121 P HA -0.029 nan 4.420 nan 0.000 0.258 121 P C -0.506 176.814 177.300 0.034 0.000 1.214 121 P CA 0.443 63.560 63.100 0.028 0.000 0.872 121 P CB 0.050 31.764 31.700 0.024 0.000 0.890 122 T N -0.511 114.069 114.554 0.044 0.000 2.952 122 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 122 T C 1.293 176.041 174.700 0.081 0.000 1.024 122 T CA -0.402 61.728 62.100 0.050 0.000 1.029 122 T CB 1.847 70.738 68.868 0.040 0.000 1.094 122 T HN 0.212 nan 8.240 nan 0.000 0.515 123 G N -0.035 108.821 108.800 0.093 0.000 2.752 123 G HA2 0.300 4.260 3.960 -0.000 0.000 0.209 123 G HA3 0.300 4.260 3.960 -0.000 0.000 0.209 123 G C 0.397 175.453 174.900 0.259 0.000 1.392 123 G CA 1.208 46.396 45.100 0.147 0.000 0.873 123 G HN 1.031 nan 8.290 nan 0.000 0.586 124 F N -3.449 116.541 119.950 0.067 0.000 1.722 124 F HA 0.154 4.681 4.527 -0.000 0.000 0.261 124 F C -0.299 175.554 175.800 0.089 0.000 1.255 124 F CA -0.625 57.416 58.000 0.068 0.000 1.264 124 F CB -0.435 38.611 39.000 0.077 0.000 2.034 124 F HN 0.231 nan 8.300 nan 0.000 0.117 125 Y N 4.218 124.622 120.300 0.173 0.000 2.480 125 Y HA 0.497 5.047 4.550 -0.000 0.000 0.338 125 Y C 0.125 176.001 175.900 -0.041 0.000 1.220 125 Y CA 1.041 59.178 58.100 0.061 0.000 1.430 125 Y CB 0.467 39.042 38.460 0.193 0.000 1.311 125 Y HN 0.339 nan 8.280 nan 0.000 0.575 126 E N 0.000 119.786 120.200 -0.689 0.000 2.725 126 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 126 E CA 0.000 56.133 56.400 -0.445 0.000 0.976 126 E CB 0.000 29.537 29.700 -0.272 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440