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 1xy7_1_A DATA FIRST_RESID 20 DATA SEQUENCE HLVFTEFKQX LLVEAQKVGD AVTFYKSAFG AIESXXXXXX XXXXXXXXXH DATA SEQUENCE VLSSELNLAG SSFVVCDVSS LPGFSTAKSE GSGVTFLLGT KDAEAAVAKA DATA SEQUENCE VDAGAVKVEV TEAEVELGFK GKVTDPFGVT WIFAE 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 20 H HA 0.000 nan 4.556 nan 0.000 0.296 20 H C 0.000 175.266 175.328 -0.104 0.000 0.993 20 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 20 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 21 L N 3.368 124.563 121.223 -0.047 0.000 2.275 21 L HA 0.472 4.816 4.340 0.007 0.000 0.288 21 L C -0.460 176.225 176.870 -0.309 0.000 1.046 21 L CA -0.335 54.389 54.840 -0.193 0.000 0.805 21 L CB 1.319 43.253 42.059 -0.209 0.000 1.193 21 L HN 0.448 nan 8.230 nan 0.000 0.426 22 V N 5.319 124.984 119.914 -0.416 0.000 3.001 22 V HA 0.608 4.732 4.120 0.007 0.000 0.314 22 V C -1.137 174.568 176.094 -0.648 0.000 1.099 22 V CA -0.581 61.489 62.300 -0.383 0.000 0.989 22 V CB 2.215 33.952 31.823 -0.143 0.000 1.040 22 V HN 0.531 nan 8.190 nan 0.000 0.434 23 F N 2.400 122.356 119.950 0.011 0.000 2.495 23 F HA 0.492 5.021 4.527 0.002 0.000 0.327 23 F C 1.335 177.154 175.800 0.032 0.000 1.103 23 F CA -0.095 57.916 58.000 0.019 0.000 0.949 23 F CB 2.241 41.243 39.000 0.003 0.000 1.142 23 F HN 0.629 nan 8.300 nan 0.000 0.457 24 T N -2.110 112.568 114.554 0.207 0.000 3.044 24 T HA 0.141 4.495 4.350 0.007 0.000 0.255 24 T C 0.083 174.871 174.700 0.147 0.000 1.073 24 T CA 0.359 62.538 62.100 0.132 0.000 1.125 24 T CB -0.237 68.684 68.868 0.088 0.000 0.908 24 T HN 0.692 nan 8.240 nan 0.000 0.480 25 E N -0.237 120.078 120.200 0.192 0.000 2.392 25 E HA 0.544 4.898 4.350 0.007 0.000 0.279 25 E C -2.016 174.732 176.600 0.247 0.000 0.964 25 E CA -1.235 55.271 56.400 0.177 0.000 0.777 25 E CB 1.477 31.248 29.700 0.117 0.000 1.249 25 E HN 0.049 nan 8.360 nan 0.000 0.449 26 F N 2.333 122.301 119.950 0.029 0.000 2.612 26 F HA 0.500 5.029 4.527 0.004 0.000 0.332 26 F C -1.503 174.300 175.800 0.004 0.000 1.167 26 F CA -0.992 57.006 58.000 -0.004 0.000 0.970 26 F CB 1.275 40.266 39.000 -0.014 0.000 1.234 26 F HN 0.345 nan 8.300 nan 0.000 0.453 27 K N 5.932 126.259 120.400 -0.121 0.000 2.270 27 K HA 0.451 4.775 4.320 0.007 0.000 0.255 27 K C -0.647 175.789 176.600 -0.273 0.000 0.936 27 K CA -0.697 55.465 56.287 -0.207 0.000 0.809 27 K CB 2.727 35.187 32.500 -0.067 0.000 1.131 27 K HN 0.729 nan 8.250 nan 0.000 0.427 31 L N 5.216 126.462 121.223 0.039 0.000 2.349 31 L HA 0.758 5.103 4.340 0.007 0.000 0.275 31 L C 0.272 177.180 176.870 0.064 0.000 1.115 31 L CA -0.714 54.125 54.840 -0.001 0.000 0.820 31 L CB 1.277 43.321 42.059 -0.025 0.000 1.135 31 L HN 0.572 nan 8.230 nan 0.000 0.445 32 V N -0.923 119.020 119.914 0.047 0.000 3.001 32 V HA 0.560 4.685 4.120 0.007 0.000 0.314 32 V C -0.117 176.022 176.094 0.075 0.000 1.099 32 V CA -1.095 61.263 62.300 0.096 0.000 0.989 32 V CB 1.998 33.859 31.823 0.064 0.000 1.040 32 V HN 0.612 nan 8.190 nan 0.000 0.434 33 E N 1.475 121.741 120.200 0.111 0.000 2.409 33 E HA 0.393 4.747 4.350 0.007 0.000 0.257 33 E C 0.641 177.274 176.600 0.055 0.000 1.150 33 E CA 0.404 56.850 56.400 0.077 0.000 0.942 33 E CB 0.814 30.561 29.700 0.079 0.000 0.979 33 E HN 1.214 nan 8.360 nan 0.000 0.447 34 A N 2.318 125.161 122.820 0.037 0.000 2.587 34 A HA -0.086 4.238 4.320 0.007 0.000 0.235 34 A C 0.572 178.172 177.584 0.027 0.000 1.044 34 A CA 0.212 52.263 52.037 0.022 0.000 0.754 34 A CB -0.045 18.966 19.000 0.019 0.000 0.968 34 A HN 0.636 nan 8.150 nan 0.000 0.509 35 Q N 0.147 119.955 119.800 0.013 0.000 2.416 35 Q HA -0.193 4.151 4.340 0.007 0.000 0.235 35 Q C 0.571 176.589 176.000 0.029 0.000 0.773 35 Q CA 2.082 57.894 55.803 0.015 0.000 1.286 35 Q CB -1.683 27.067 28.738 0.019 0.000 1.556 35 Q HN 0.963 nan 8.270 nan 0.000 0.650 36 K N 0.136 120.560 120.400 0.040 0.000 2.374 36 K HA 0.188 4.512 4.320 0.007 0.000 0.196 36 K C 1.787 178.383 176.600 -0.007 0.000 1.023 36 K CA 0.471 56.800 56.287 0.069 0.000 1.103 36 K CB 0.560 33.158 32.500 0.163 0.000 0.848 36 K HN 0.028 nan 8.250 nan 0.000 0.528 37 V N 1.067 120.963 119.914 -0.030 0.000 2.255 37 V HA -0.228 3.896 4.120 0.007 0.000 0.247 37 V C 2.399 178.458 176.094 -0.058 0.000 1.051 37 V CA 2.404 64.666 62.300 -0.063 0.000 1.018 37 V CB -0.887 30.905 31.823 -0.052 0.000 0.641 37 V HN 0.460 nan 8.190 nan 0.000 0.445 38 G N -0.493 108.293 108.800 -0.023 0.000 2.442 38 G HA2 -0.276 3.688 3.960 0.007 0.000 0.219 38 G HA3 -0.276 3.688 3.960 0.007 0.000 0.219 38 G C 1.173 176.076 174.900 0.005 0.000 1.141 38 G CA 1.231 46.327 45.100 -0.007 0.000 0.763 38 G HN 0.540 nan 8.290 nan 0.000 0.554 39 D N 0.765 121.180 120.400 0.024 0.000 2.117 39 D HA 0.072 4.716 4.640 0.007 0.000 0.198 39 D C 2.805 179.141 176.300 0.060 0.000 0.982 39 D CA 1.192 55.248 54.000 0.093 0.000 0.828 39 D CB -0.439 40.468 40.800 0.178 0.000 0.967 39 D HN 0.291 nan 8.370 nan 0.000 0.464 40 A N 0.458 123.118 122.820 -0.266 0.000 1.902 40 A HA -0.148 4.177 4.320 0.007 0.000 0.217 40 A C 2.433 179.896 177.584 -0.203 0.000 1.181 40 A CA 1.237 52.829 52.037 -0.742 0.000 0.623 40 A CB -0.857 17.498 19.000 -1.075 0.000 0.818 40 A HN 0.134 nan 8.150 nan 0.000 0.443 41 V N -0.292 119.599 119.914 -0.038 0.000 2.255 41 V HA -0.268 3.857 4.120 0.007 0.000 0.247 41 V C 2.755 178.886 176.094 0.060 0.000 1.051 41 V CA 2.617 64.952 62.300 0.058 0.000 1.018 41 V CB -1.254 30.574 31.823 0.008 0.000 0.641 41 V HN 0.613 nan 8.190 nan 0.000 0.445 42 T N -0.254 114.323 114.554 0.038 0.000 2.821 42 T HA -0.137 4.217 4.350 0.007 0.000 0.267 42 T C 1.624 176.339 174.700 0.025 0.000 1.046 42 T CA 1.610 63.729 62.100 0.032 0.000 1.139 42 T CB -0.363 68.530 68.868 0.042 0.000 0.871 42 T HN 0.461 nan 8.240 nan 0.000 0.454 43 F N 1.330 121.232 119.950 -0.081 0.000 2.095 43 F HA -0.182 4.349 4.527 0.006 0.000 0.298 43 F C 1.869 177.574 175.800 -0.159 0.000 1.104 43 F CA 1.255 59.179 58.000 -0.128 0.000 1.232 43 F CB -0.495 38.462 39.000 -0.072 0.000 0.987 43 F HN 0.140 nan 8.300 nan 0.000 0.475 44 Y N 0.811 121.136 120.300 0.041 0.000 2.293 44 Y HA -0.120 4.434 4.550 0.007 0.000 0.291 44 Y C 2.347 178.178 175.900 -0.115 0.000 1.137 44 Y CA 1.242 59.339 58.100 -0.005 0.000 1.202 44 Y CB -0.952 37.712 38.460 0.339 0.000 0.990 44 Y HN 0.078 nan 8.280 nan 0.000 0.537 45 K N -0.471 119.946 120.400 0.029 0.000 2.026 45 K HA -0.138 4.187 4.320 0.007 0.000 0.208 45 K C 2.314 178.834 176.600 -0.134 0.000 1.048 45 K CA 1.716 57.987 56.287 -0.028 0.000 0.929 45 K CB -0.330 32.160 32.500 -0.017 0.000 0.713 45 K HN 0.108 nan 8.250 nan 0.000 0.439 46 S N 0.564 116.125 115.700 -0.231 0.000 2.368 46 S HA -0.098 4.376 4.470 0.007 0.000 0.224 46 S C 2.054 176.398 174.600 -0.427 0.000 1.029 46 S CA 1.209 59.239 58.200 -0.283 0.000 0.988 46 S CB -0.094 62.946 63.200 -0.267 0.000 0.838 46 S HN 0.428 nan 8.310 nan 0.000 0.462 47 A N 0.143 122.511 122.820 -0.755 0.000 1.898 47 A HA 0.204 4.529 4.320 0.007 0.000 0.214 47 A C 1.314 178.340 177.584 -0.930 0.000 1.183 47 A CA 0.997 52.393 52.037 -1.068 0.000 0.622 47 A CB -0.288 17.584 19.000 -1.880 0.000 0.824 47 A HN 0.505 nan 8.150 nan 0.000 0.444 48 F N -1.628 118.181 119.950 -0.234 0.000 2.746 48 F HA 0.401 4.931 4.527 0.006 0.000 0.320 48 F C 1.573 177.320 175.800 -0.088 0.000 1.097 48 F CA -0.242 57.663 58.000 -0.159 0.000 1.195 48 F CB -0.002 38.855 39.000 -0.238 0.000 1.056 48 F HN 0.288 nan 8.300 nan 0.000 0.562 49 G N 1.533 110.347 108.800 0.023 0.000 2.249 49 G HA2 -0.129 3.835 3.960 0.007 0.000 0.273 49 G HA3 -0.129 3.835 3.960 0.007 0.000 0.273 49 G C 0.485 175.420 174.900 0.059 0.000 1.036 49 G CA 0.026 45.140 45.100 0.023 0.000 0.824 49 G HN 0.689 nan 8.290 nan 0.000 0.504 50 A N -0.769 122.115 122.820 0.106 0.000 2.531 50 A HA 0.580 4.904 4.320 0.007 0.000 0.236 50 A C 0.571 178.179 177.584 0.039 0.000 1.062 50 A CA 0.524 52.622 52.037 0.103 0.000 0.760 50 A CB 0.320 19.430 19.000 0.185 0.000 0.995 50 A HN 0.925 nan 8.150 nan 0.000 0.501 51 I N 1.053 121.627 120.570 0.007 0.000 2.433 51 I HA 0.244 4.418 4.170 0.007 0.000 0.292 51 I C 0.320 176.411 176.117 -0.043 0.000 1.001 51 I CA -0.303 60.989 61.300 -0.014 0.000 1.119 51 I CB 1.875 39.868 38.000 -0.011 0.000 1.289 51 I HN 0.836 nan 8.210 nan 0.000 0.438 52 E N 5.580 125.753 120.200 -0.044 0.000 2.223 52 E HA 0.484 4.838 4.350 0.007 0.000 0.282 52 E C -0.781 175.786 176.600 -0.056 0.000 1.046 52 E CA 0.251 56.613 56.400 -0.064 0.000 0.857 52 E CB 0.627 30.297 29.700 -0.050 0.000 1.055 52 E HN 0.722 nan 8.360 nan 0.000 0.409 70 V N 1.756 121.619 119.914 -0.086 0.000 2.521 70 V HA 0.082 4.206 4.120 0.007 0.000 0.286 70 V C 0.048 175.987 176.094 -0.258 0.000 1.034 70 V CA -0.223 61.989 62.300 -0.147 0.000 1.045 70 V CB 0.453 32.245 31.823 -0.051 0.000 0.974 70 V HN 0.569 nan 8.190 nan 0.000 0.480 71 L N 6.834 127.893 121.223 -0.273 0.000 2.265 71 L HA 0.681 5.025 4.340 0.007 0.000 0.288 71 L C 0.216 177.021 176.870 -0.108 0.000 1.058 71 L CA 0.806 55.526 54.840 -0.200 0.000 0.809 71 L CB 0.815 42.769 42.059 -0.175 0.000 1.179 71 L HN 0.933 nan 8.230 nan 0.000 0.429 72 S N 2.451 118.110 115.700 -0.068 0.000 2.588 72 S HA 0.809 5.284 4.470 0.007 0.000 0.269 72 S C -0.883 173.682 174.600 -0.058 0.000 1.157 72 S CA -0.639 57.522 58.200 -0.065 0.000 0.824 72 S CB 1.479 64.640 63.200 -0.065 0.000 1.126 72 S HN 0.801 nan 8.310 nan 0.000 0.464 73 S N -0.016 115.633 115.700 -0.085 0.000 2.572 73 S HA 0.477 4.951 4.470 0.007 0.000 0.274 73 S C -1.554 172.945 174.600 -0.168 0.000 1.150 73 S CA -0.442 57.697 58.200 -0.101 0.000 0.944 73 S CB 1.525 64.671 63.200 -0.090 0.000 1.071 73 S HN 0.830 nan 8.310 nan 0.000 0.479 74 E N 4.439 124.541 120.200 -0.164 0.000 2.200 74 E HA 0.553 4.907 4.350 0.007 0.000 0.283 74 E C -1.086 175.347 176.600 -0.278 0.000 1.015 74 E CA -0.504 55.761 56.400 -0.225 0.000 0.819 74 E CB 0.696 30.310 29.700 -0.144 0.000 1.081 74 E HN 0.626 nan 8.360 nan 0.000 0.397 75 L N 4.087 125.018 121.223 -0.487 0.000 2.342 75 L HA 0.493 4.837 4.340 0.007 0.000 0.271 75 L C -0.271 176.408 176.870 -0.318 0.000 1.008 75 L CA -1.060 53.505 54.840 -0.458 0.000 0.818 75 L CB 1.841 43.450 42.059 -0.749 0.000 1.296 75 L HN 0.524 nan 8.230 nan 0.000 0.427 76 N N 3.990 122.612 118.700 -0.131 0.000 2.372 76 N HA 0.654 5.398 4.740 0.007 0.000 0.285 76 N C -1.288 174.233 175.510 0.018 0.000 1.008 76 N CA -0.441 52.584 53.050 -0.042 0.000 0.880 76 N CB 2.850 41.313 38.487 -0.039 0.000 1.239 76 N HN 0.371 nan 8.380 nan 0.000 0.484 77 L N 0.942 122.191 121.223 0.044 0.000 2.431 77 L HA 0.463 4.807 4.340 0.007 0.000 0.266 77 L C 0.513 177.393 176.870 0.017 0.000 0.978 77 L CA -0.726 54.139 54.840 0.041 0.000 0.822 77 L CB 1.970 44.055 42.059 0.043 0.000 1.310 77 L HN 0.703 nan 8.230 nan 0.000 0.409 78 A N 2.394 125.225 122.820 0.019 0.000 2.799 78 A HA -0.063 4.261 4.320 0.007 0.000 0.287 78 A C 1.319 178.908 177.584 0.010 0.000 1.484 78 A CA 1.323 53.369 52.037 0.016 0.000 0.813 78 A CB -1.965 17.043 19.000 0.013 0.000 1.009 78 A HN 1.922 nan 8.150 nan 0.000 0.545 79 G N -3.241 105.563 108.800 0.007 0.000 2.162 79 G HA2 -0.007 3.957 3.960 0.007 0.000 0.260 79 G HA3 -0.007 3.957 3.960 0.007 0.000 0.260 79 G C 0.325 175.224 174.900 -0.002 0.000 0.976 79 G CA 0.923 46.025 45.100 0.004 0.000 0.655 79 G HN 1.965 nan 8.290 nan 0.000 0.533 80 S N -1.172 114.524 115.700 -0.006 0.000 2.704 80 S HA 0.917 5.391 4.470 0.007 0.000 0.296 80 S C 0.011 174.603 174.600 -0.014 0.000 1.138 80 S CA 0.126 58.317 58.200 -0.016 0.000 0.875 80 S CB 2.207 65.392 63.200 -0.026 0.000 1.151 80 S HN 1.482 nan 8.310 nan 0.000 0.500 81 S N 0.398 116.082 115.700 -0.026 0.000 2.661 81 S HA 0.926 5.400 4.470 0.007 0.000 0.285 81 S C -1.264 173.356 174.600 0.034 0.000 1.138 81 S CA -0.862 57.326 58.200 -0.021 0.000 0.855 81 S CB 1.320 64.473 63.200 -0.078 0.000 1.136 81 S HN 0.807 nan 8.310 nan 0.000 0.484 82 F N -1.371 118.447 119.950 -0.220 0.000 2.626 82 F HA 0.863 5.395 4.527 0.009 0.000 0.311 82 F C -1.739 173.968 175.800 -0.155 0.000 1.088 82 F CA -1.409 56.452 58.000 -0.232 0.000 0.949 82 F CB 1.009 39.788 39.000 -0.368 0.000 1.322 82 F HN 0.437 nan 8.300 nan 0.000 0.461 83 V N 2.703 122.575 119.914 -0.070 0.000 2.409 83 V HA 0.515 4.639 4.120 0.007 0.000 0.291 83 V C -0.474 175.582 176.094 -0.063 0.000 1.020 83 V CA -0.916 61.296 62.300 -0.148 0.000 0.848 83 V CB 1.273 33.042 31.823 -0.091 0.000 0.990 83 V HN 0.772 nan 8.190 nan 0.000 0.430 84 V N 3.896 123.740 119.914 -0.117 0.000 2.432 84 V HA 0.337 4.461 4.120 0.007 0.000 0.275 84 V C 0.017 176.081 176.094 -0.050 0.000 1.043 84 V CA -0.129 62.160 62.300 -0.019 0.000 0.925 84 V CB 1.160 32.969 31.823 -0.024 0.000 0.985 84 V HN 1.014 nan 8.190 nan 0.000 0.466 85 C N 3.951 123.225 119.300 -0.043 0.000 2.441 85 C HA 0.369 4.834 4.460 0.007 0.000 0.318 85 C C -0.036 174.906 174.990 -0.080 0.000 1.222 85 C CA -0.988 57.980 59.018 -0.084 0.000 1.474 85 C CB 1.351 29.014 27.740 -0.129 0.000 2.125 85 C HN 0.871 nan 8.230 nan 0.000 0.479 86 D N 1.948 122.299 120.400 -0.082 0.000 2.358 86 D HA 0.023 4.667 4.640 0.007 0.000 0.258 86 D C 0.891 177.146 176.300 -0.074 0.000 1.223 86 D CA 0.363 54.326 54.000 -0.062 0.000 0.886 86 D CB 1.427 42.189 40.800 -0.064 0.000 1.120 86 D HN 0.409 nan 8.370 nan 0.000 0.482 87 V N 4.045 123.930 119.914 -0.049 0.000 2.515 87 V HA -0.214 3.910 4.120 0.007 0.000 0.250 87 V C 2.180 178.271 176.094 -0.006 0.000 1.058 87 V CA 2.533 64.803 62.300 -0.050 0.000 1.064 87 V CB -0.356 31.471 31.823 0.006 0.000 0.675 87 V HN 0.725 nan 8.190 nan 0.000 0.461 88 S N 0.139 115.839 115.700 -0.001 0.000 2.474 88 S HA -0.113 4.362 4.470 0.007 0.000 0.235 88 S C 1.816 176.414 174.600 -0.002 0.000 0.997 88 S CA 1.253 59.461 58.200 0.012 0.000 0.949 88 S CB -0.463 62.742 63.200 0.008 0.000 0.766 88 S HN 0.852 nan 8.310 nan 0.000 0.517 89 S N 0.419 116.098 115.700 -0.036 0.000 2.556 89 S HA 0.372 4.846 4.470 0.007 0.000 0.216 89 S C 0.298 174.876 174.600 -0.037 0.000 0.970 89 S CA -0.637 57.528 58.200 -0.058 0.000 0.912 89 S CB -0.473 62.652 63.200 -0.125 0.000 0.790 89 S HN 0.482 nan 8.310 nan 0.000 0.504 90 L N 3.546 124.759 121.223 -0.016 0.000 2.297 90 L HA 0.479 4.823 4.340 0.007 0.000 0.277 90 L C -2.542 174.434 176.870 0.177 0.000 1.040 90 L CA -2.314 52.544 54.840 0.030 0.000 0.867 90 L CB 1.124 43.082 42.059 -0.167 0.000 1.244 90 L HN 0.040 nan 8.230 nan 0.000 0.433 91 P HA 0.136 nan 4.420 nan 0.000 0.271 91 P C 0.834 178.239 177.300 0.175 0.000 1.216 91 P CA 0.466 63.645 63.100 0.131 0.000 0.776 91 P CB 1.415 33.166 31.700 0.084 0.000 0.881 92 G N 1.159 110.022 108.800 0.106 0.000 2.213 92 G HA2 -0.221 3.743 3.960 0.007 0.000 0.236 92 G HA3 -0.221 3.743 3.960 0.007 0.000 0.236 92 G C -0.249 174.580 174.900 -0.117 0.000 0.991 92 G CA -0.497 44.602 45.100 -0.003 0.000 0.629 92 G HN 0.418 nan 8.290 nan 0.000 0.517 93 F N 1.744 121.699 119.950 0.008 0.000 2.404 93 F HA 0.557 5.089 4.527 0.007 0.000 0.339 93 F C 1.636 177.441 175.800 0.008 0.000 1.105 93 F CA 0.180 58.186 58.000 0.009 0.000 1.087 93 F CB 1.981 40.987 39.000 0.010 0.000 1.143 93 F HN 0.124 nan 8.300 nan 0.000 0.491 94 S N 0.394 116.167 115.700 0.123 0.000 2.398 94 S HA 0.150 4.624 4.470 0.007 0.000 0.220 94 S C 0.654 175.313 174.600 0.097 0.000 1.046 94 S CA 0.778 59.027 58.200 0.081 0.000 0.953 94 S CB -0.132 63.087 63.200 0.032 0.000 0.856 94 S HN 0.727 nan 8.310 nan 0.000 0.506 95 T N -3.140 111.483 114.554 0.116 0.000 2.787 95 T HA 0.766 5.120 4.350 0.007 0.000 0.297 95 T C 0.492 175.261 174.700 0.115 0.000 1.221 95 T CA -0.279 61.879 62.100 0.097 0.000 1.006 95 T CB 1.167 70.073 68.868 0.062 0.000 1.328 95 T HN 0.356 nan 8.240 nan 0.000 0.509 96 A N 0.069 122.940 122.820 0.086 0.000 2.208 96 A HA 0.304 4.628 4.320 0.007 0.000 0.209 96 A C 1.209 178.837 177.584 0.075 0.000 1.161 96 A CA 0.439 52.524 52.037 0.080 0.000 0.782 96 A CB -0.792 18.254 19.000 0.078 0.000 0.816 96 A HN 0.853 nan 8.150 nan 0.000 0.477 97 K N -0.318 120.120 120.400 0.064 0.000 3.088 97 K HA -0.192 4.133 4.320 0.007 0.000 0.273 97 K C 1.205 177.827 176.600 0.038 0.000 1.111 97 K CA 0.979 57.293 56.287 0.045 0.000 0.803 97 K CB -2.466 30.059 32.500 0.041 0.000 1.226 97 K HN 0.880 nan 8.250 nan 0.000 0.485 98 S N -0.847 114.883 115.700 0.050 0.000 2.419 98 S HA -0.166 4.309 4.470 0.007 0.000 0.235 98 S C 1.507 176.121 174.600 0.023 0.000 1.019 98 S CA 1.401 59.633 58.200 0.053 0.000 0.982 98 S CB 0.016 63.261 63.200 0.073 0.000 0.789 98 S HN 0.539 nan 8.310 nan 0.000 0.490 99 E N 1.116 121.324 120.200 0.014 0.000 2.358 99 E HA 0.200 4.555 4.350 0.007 0.000 0.195 99 E C 0.888 177.487 176.600 -0.001 0.000 1.010 99 E CA 0.542 56.943 56.400 0.002 0.000 0.856 99 E CB 0.050 29.750 29.700 0.000 0.000 0.795 99 E HN 0.668 nan 8.360 nan 0.000 0.504 100 G N 1.248 110.048 108.800 -0.001 0.000 4.220 100 G HA2 0.129 4.093 3.960 0.007 0.000 0.256 100 G HA3 0.129 4.093 3.960 0.007 0.000 0.256 100 G C -0.542 174.348 174.900 -0.016 0.000 1.520 100 G CA -0.378 44.716 45.100 -0.010 0.000 0.608 100 G HN 0.103 nan 8.290 nan 0.000 0.415 101 S N -0.425 115.262 115.700 -0.022 0.000 2.672 101 S HA 0.701 5.175 4.470 0.007 0.000 0.276 101 S C 1.137 175.695 174.600 -0.070 0.000 1.207 101 S CA 0.040 58.218 58.200 -0.036 0.000 1.002 101 S CB 2.116 65.296 63.200 -0.033 0.000 0.998 101 S HN 0.872 nan 8.310 nan 0.000 0.542 102 G N 0.235 108.980 108.800 -0.091 0.000 3.434 102 G HA2 0.377 4.341 3.960 0.007 0.000 0.258 102 G HA3 0.377 4.341 3.960 0.007 0.000 0.258 102 G C -0.176 174.598 174.900 -0.209 0.000 1.128 102 G CA -0.335 44.690 45.100 -0.124 0.000 0.792 102 G HN 0.615 nan 8.290 nan 0.000 0.539 103 V N 1.574 121.336 119.914 -0.253 0.000 2.470 103 V HA 0.410 4.534 4.120 0.007 0.000 0.276 103 V C 0.102 175.815 176.094 -0.635 0.000 1.040 103 V CA 0.313 62.346 62.300 -0.445 0.000 1.008 103 V CB 0.940 32.526 31.823 -0.394 0.000 0.990 103 V HN 0.178 nan 8.190 nan 0.000 0.477 104 T N 5.970 120.011 114.554 -0.855 0.000 2.991 104 T HA 0.644 4.998 4.350 0.007 0.000 0.303 104 T C -0.963 173.120 174.700 -1.029 0.000 1.015 104 T CA -0.255 61.371 62.100 -0.790 0.000 1.007 104 T CB 0.930 69.526 68.868 -0.453 0.000 1.034 104 T HN 0.249 nan 8.240 nan 0.000 0.446 105 F N 1.823 121.323 119.950 -0.751 0.000 2.546 105 F HA 0.712 5.243 4.527 0.007 0.000 0.320 105 F C -0.222 175.240 175.800 -0.564 0.000 1.076 105 F CA -1.412 56.140 58.000 -0.747 0.000 0.928 105 F CB 1.599 39.853 39.000 -1.242 0.000 1.189 105 F HN 0.373 nan 8.300 nan 0.000 0.465 106 L N 3.579 124.681 121.223 -0.202 0.000 2.329 106 L HA 0.703 5.047 4.340 0.007 0.000 0.279 106 L C -1.650 175.130 176.870 -0.150 0.000 1.014 106 L CA -0.497 54.194 54.840 -0.248 0.000 0.814 106 L CB 1.322 43.258 42.059 -0.206 0.000 1.257 106 L HN 0.561 nan 8.230 nan 0.000 0.424 107 L N 4.778 125.902 121.223 -0.165 0.000 2.356 107 L HA 0.563 4.907 4.340 0.007 0.000 0.277 107 L C 0.351 177.261 176.870 0.067 0.000 0.996 107 L CA -0.650 54.165 54.840 -0.041 0.000 0.822 107 L CB 1.823 43.857 42.059 -0.042 0.000 1.256 107 L HN 0.743 nan 8.230 nan 0.000 0.413 108 G N 0.803 109.651 108.800 0.079 0.000 2.390 108 G HA2 0.490 4.454 3.960 0.007 0.000 0.270 108 G HA3 0.490 4.454 3.960 0.007 0.000 0.270 108 G C -0.476 174.504 174.900 0.134 0.000 1.211 108 G CA 0.018 45.186 45.100 0.113 0.000 0.842 108 G HN 0.482 nan 8.290 nan 0.000 0.519 109 T N 0.255 114.897 114.554 0.146 0.000 2.821 109 T HA 0.350 4.705 4.350 0.007 0.000 0.306 109 T C 0.635 175.389 174.700 0.091 0.000 1.313 109 T CA -0.690 61.483 62.100 0.122 0.000 1.012 109 T CB 1.810 70.770 68.868 0.152 0.000 1.298 109 T HN 0.398 nan 8.240 nan 0.000 0.502 110 K N 0.281 120.717 120.400 0.060 0.000 2.361 110 K HA 0.128 4.452 4.320 0.007 0.000 0.196 110 K C -0.361 176.259 176.600 0.033 0.000 1.039 110 K CA 0.350 56.663 56.287 0.045 0.000 1.001 110 K CB 0.320 32.839 32.500 0.032 0.000 0.795 110 K HN 0.490 nan 8.250 nan 0.000 0.495 111 D N -0.456 119.957 120.400 0.022 0.000 2.330 111 D HA 0.213 4.857 4.640 0.007 0.000 0.249 111 D C 0.096 176.370 176.300 -0.042 0.000 1.306 111 D CA -0.125 53.872 54.000 -0.005 0.000 0.956 111 D CB 1.385 42.173 40.800 -0.019 0.000 1.261 111 D HN 0.063 nan 8.370 nan 0.000 0.544 112 A N 2.931 125.740 122.820 -0.018 0.000 1.930 112 A HA -0.144 4.180 4.320 0.007 0.000 0.217 112 A C 1.861 179.335 177.584 -0.183 0.000 1.175 112 A CA 1.438 53.430 52.037 -0.075 0.000 0.627 112 A CB -0.267 18.783 19.000 0.084 0.000 0.815 112 A HN 0.617 nan 8.150 nan 0.000 0.443 113 E N -0.007 120.140 120.200 -0.088 0.000 2.049 113 E HA -0.198 4.156 4.350 0.007 0.000 0.198 113 E C 2.124 178.647 176.600 -0.128 0.000 1.007 113 E CA 1.309 57.657 56.400 -0.086 0.000 0.809 113 E CB -0.269 29.408 29.700 -0.038 0.000 0.749 113 E HN 0.534 nan 8.360 nan 0.000 0.450 114 A N 0.899 123.648 122.820 -0.118 0.000 1.930 114 A HA -0.029 4.296 4.320 0.007 0.000 0.217 114 A C 2.332 179.808 177.584 -0.179 0.000 1.175 114 A CA 1.638 53.606 52.037 -0.115 0.000 0.627 114 A CB -0.598 18.355 19.000 -0.078 0.000 0.815 114 A HN 0.423 nan 8.150 nan 0.000 0.443 115 A N -0.492 122.159 122.820 -0.282 0.000 1.873 115 A HA 0.016 4.341 4.320 0.007 0.000 0.215 115 A C 2.211 179.470 177.584 -0.543 0.000 1.186 115 A CA 1.680 53.459 52.037 -0.429 0.000 0.616 115 A CB -0.949 17.653 19.000 -0.663 0.000 0.823 115 A HN 0.356 nan 8.150 nan 0.000 0.442 116 V N -0.032 119.509 119.914 -0.621 0.000 2.287 116 V HA -0.290 3.834 4.120 0.007 0.000 0.248 116 V C 3.064 179.074 176.094 -0.141 0.000 1.053 116 V CA 2.097 64.205 62.300 -0.320 0.000 1.027 116 V CB -1.210 30.517 31.823 -0.159 0.000 0.646 116 V HN 0.623 nan 8.190 nan 0.000 0.447 117 A N -0.439 122.299 122.820 -0.137 0.000 1.902 117 A HA -0.258 4.066 4.320 0.007 0.000 0.217 117 A C 2.353 179.878 177.584 -0.098 0.000 1.181 117 A CA 2.132 54.117 52.037 -0.087 0.000 0.623 117 A CB -0.483 18.472 19.000 -0.075 0.000 0.818 117 A HN 0.539 nan 8.150 nan 0.000 0.443 118 K N -0.276 120.045 120.400 -0.132 0.000 2.057 118 K HA -0.081 4.243 4.320 0.007 0.000 0.207 118 K C 2.125 178.608 176.600 -0.195 0.000 1.049 118 K CA 1.239 57.438 56.287 -0.148 0.000 0.931 118 K CB -0.323 32.087 32.500 -0.151 0.000 0.714 118 K HN 0.352 nan 8.250 nan 0.000 0.440 119 A N 0.616 123.315 122.820 -0.203 0.000 1.930 119 A HA -0.078 4.246 4.320 0.007 0.000 0.217 119 A C 2.205 179.726 177.584 -0.106 0.000 1.175 119 A CA 1.389 53.266 52.037 -0.267 0.000 0.627 119 A CB -0.487 18.454 19.000 -0.098 0.000 0.815 119 A HN 0.181 nan 8.150 nan 0.000 0.443 120 V N 0.590 120.483 119.914 -0.035 0.000 2.427 120 V HA -0.207 3.917 4.120 0.007 0.000 0.248 120 V C 1.997 178.084 176.094 -0.012 0.000 1.051 120 V CA 2.214 64.521 62.300 0.011 0.000 1.048 120 V CB -0.758 31.075 31.823 0.016 0.000 0.666 120 V HN 0.477 nan 8.190 nan 0.000 0.456 121 D N 0.558 120.928 120.400 -0.050 0.000 2.218 121 D HA -0.094 4.550 4.640 0.007 0.000 0.204 121 D C 1.934 178.201 176.300 -0.054 0.000 0.976 121 D CA 1.475 55.444 54.000 -0.051 0.000 0.853 121 D CB -0.120 40.639 40.800 -0.069 0.000 0.939 121 D HN 0.483 nan 8.370 nan 0.000 0.481 122 A N -0.961 121.805 122.820 -0.089 0.000 2.275 122 A HA 0.489 4.813 4.320 0.007 0.000 0.212 122 A C 1.702 179.362 177.584 0.127 0.000 1.201 122 A CA 0.999 52.979 52.037 -0.096 0.000 0.843 122 A CB 0.287 19.063 19.000 -0.374 0.000 0.873 122 A HN 0.246 nan 8.150 nan 0.000 0.492 123 G N -2.352 106.538 108.800 0.151 0.000 2.227 123 G HA2 0.225 4.189 3.960 0.007 0.000 0.168 123 G HA3 0.225 4.189 3.960 0.007 0.000 0.168 123 G C 0.431 175.434 174.900 0.171 0.000 1.006 123 G CA 0.043 45.253 45.100 0.183 0.000 0.684 123 G HN 1.302 nan 8.290 nan 0.000 0.489 124 A N -0.265 122.702 122.820 0.245 0.000 2.296 124 A HA 0.764 5.088 4.320 0.007 0.000 0.264 124 A C 0.249 177.914 177.584 0.135 0.000 1.097 124 A CA 0.195 52.369 52.037 0.229 0.000 0.811 124 A CB 1.101 20.288 19.000 0.310 0.000 1.072 124 A HN 1.072 nan 8.150 nan 0.000 0.495 125 V N 1.727 121.724 119.914 0.137 0.000 2.384 125 V HA 0.270 4.395 4.120 0.007 0.000 0.287 125 V C 0.351 176.524 176.094 0.130 0.000 1.020 125 V CA -0.678 61.682 62.300 0.100 0.000 0.850 125 V CB 1.347 33.211 31.823 0.068 0.000 0.987 125 V HN 0.938 nan 8.190 nan 0.000 0.436 126 K N 3.935 124.401 120.400 0.110 0.000 2.368 126 K HA 0.460 4.784 4.320 0.007 0.000 0.282 126 K C -1.000 175.664 176.600 0.107 0.000 1.035 126 K CA -0.188 56.171 56.287 0.121 0.000 0.973 126 K CB 0.961 33.513 32.500 0.087 0.000 0.957 126 K HN 0.489 nan 8.250 nan 0.000 0.474 127 V N 4.471 124.461 119.914 0.126 0.000 2.448 127 V HA 0.165 4.289 4.120 0.007 0.000 0.295 127 V C -0.354 175.800 176.094 0.100 0.000 1.025 127 V CA -1.005 61.355 62.300 0.100 0.000 0.859 127 V CB 1.557 33.440 31.823 0.099 0.000 0.988 127 V HN 0.806 nan 8.190 nan 0.000 0.431 128 E N 2.859 123.105 120.200 0.078 0.000 2.414 128 E HA 0.154 4.508 4.350 0.007 0.000 0.263 128 E C 0.002 176.652 176.600 0.084 0.000 1.000 128 E CA -0.014 56.431 56.400 0.075 0.000 0.914 128 E CB 1.572 31.306 29.700 0.057 0.000 0.948 128 E HN 0.629 nan 8.360 nan 0.000 0.444 129 V N 0.525 120.497 119.914 0.097 0.000 2.775 129 V HA 0.313 4.437 4.120 0.007 0.000 0.299 129 V C 0.721 176.866 176.094 0.086 0.000 1.062 129 V CA -0.790 61.576 62.300 0.110 0.000 1.063 129 V CB 0.753 32.660 31.823 0.140 0.000 0.994 129 V HN 0.720 nan 8.190 nan 0.000 0.483 130 T N -0.093 114.513 114.554 0.086 0.000 2.849 130 T HA 0.246 4.600 4.350 0.007 0.000 0.284 130 T C 0.923 175.656 174.700 0.055 0.000 1.004 130 T CA 0.252 62.390 62.100 0.063 0.000 1.021 130 T CB 1.352 70.256 68.868 0.059 0.000 1.013 130 T HN 0.914 nan 8.240 nan 0.000 0.527 131 E N 0.767 120.990 120.200 0.037 0.000 2.085 131 E HA -0.231 4.123 4.350 0.007 0.000 0.194 131 E C 2.262 178.871 176.600 0.014 0.000 0.994 131 E CA 1.506 57.921 56.400 0.024 0.000 0.801 131 E CB -0.600 29.110 29.700 0.016 0.000 0.743 131 E HN 0.816 nan 8.360 nan 0.000 0.453 132 A N 1.177 124.008 122.820 0.018 0.000 1.892 132 A HA -0.250 4.075 4.320 0.007 0.000 0.218 132 A C 2.023 179.605 177.584 -0.003 0.000 1.188 132 A CA 1.955 53.995 52.037 0.006 0.000 0.631 132 A CB -0.591 18.422 19.000 0.021 0.000 0.822 132 A HN 0.368 nan 8.150 nan 0.000 0.447 133 E N -0.631 119.603 120.200 0.056 0.000 2.047 133 E HA -0.098 4.256 4.350 0.007 0.000 0.191 133 E C 1.994 178.602 176.600 0.014 0.000 0.987 133 E CA 1.158 57.626 56.400 0.114 0.000 0.799 133 E CB -0.250 29.599 29.700 0.248 0.000 0.752 133 E HN 0.362 nan 8.360 nan 0.000 0.449 134 V N 1.670 121.606 119.914 0.038 0.000 2.332 134 V HA -0.294 3.830 4.120 0.007 0.000 0.248 134 V C 1.974 178.036 176.094 -0.053 0.000 1.055 134 V CA 1.964 64.273 62.300 0.015 0.000 1.038 134 V CB -0.481 31.360 31.823 0.031 0.000 0.651 134 V HN 0.274 nan 8.190 nan 0.000 0.450 135 E N -0.219 119.940 120.200 -0.069 0.000 2.204 135 E HA -0.163 4.191 4.350 0.007 0.000 0.195 135 E C 1.928 178.425 176.600 -0.171 0.000 0.990 135 E CA 0.974 57.319 56.400 -0.092 0.000 0.821 135 E CB -0.132 29.527 29.700 -0.068 0.000 0.750 135 E HN 0.538 nan 8.360 nan 0.000 0.477 136 L N -0.638 120.397 121.223 -0.312 0.000 2.591 136 L HA 0.143 4.487 4.340 0.007 0.000 0.228 136 L C 1.331 177.811 176.870 -0.650 0.000 1.133 136 L CA 0.325 54.820 54.840 -0.575 0.000 0.880 136 L CB 0.186 41.664 42.059 -0.968 0.000 1.033 136 L HN 0.270 nan 8.230 nan 0.000 0.450 137 G N -0.538 108.057 108.800 -0.342 0.000 2.157 137 G HA2 -0.272 3.693 3.960 0.007 0.000 0.248 137 G HA3 -0.272 3.693 3.960 0.007 0.000 0.248 137 G C -0.032 174.925 174.900 0.095 0.000 0.979 137 G CA -0.522 44.505 45.100 -0.123 0.000 0.650 137 G HN 0.112 nan 8.290 nan 0.000 0.529 138 F N 0.798 120.781 119.950 0.055 0.000 2.404 138 F HA 0.582 5.113 4.527 0.007 0.000 0.358 138 F C 1.250 177.106 175.800 0.094 0.000 1.120 138 F CA -1.520 56.527 58.000 0.078 0.000 1.144 138 F CB 1.578 40.614 39.000 0.060 0.000 1.133 138 F HN -0.153 nan 8.300 nan 0.000 0.495 139 K N 1.548 122.136 120.400 0.314 0.000 2.373 139 K HA 0.343 4.667 4.320 0.007 0.000 0.200 139 K C 0.637 177.361 176.600 0.207 0.000 1.054 139 K CA 0.101 56.514 56.287 0.210 0.000 1.065 139 K CB 1.394 33.987 32.500 0.155 0.000 0.886 139 K HN 0.782 nan 8.250 nan 0.000 0.546 140 G N 0.758 109.735 108.800 0.295 0.000 2.692 140 G HA2 0.517 4.481 3.960 0.007 0.000 0.291 140 G HA3 0.517 4.481 3.960 0.007 0.000 0.291 140 G C -1.761 173.414 174.900 0.460 0.000 1.423 140 G CA -0.418 44.880 45.100 0.330 0.000 0.843 140 G HN -0.059 nan 8.290 nan 0.000 0.486 141 K N -0.611 120.039 120.400 0.417 0.000 2.569 141 K HA 0.605 4.930 4.320 0.007 0.000 0.259 141 K C -1.144 175.662 176.600 0.344 0.000 0.932 141 K CA -0.733 55.742 56.287 0.313 0.000 0.833 141 K CB 2.452 35.055 32.500 0.172 0.000 1.340 141 K HN 1.035 nan 8.250 nan 0.000 0.429 142 V N -0.971 119.173 119.914 0.384 0.000 3.130 142 V HA 0.750 4.874 4.120 0.007 0.000 0.310 142 V C -0.644 175.666 176.094 0.359 0.000 1.158 142 V CA -0.604 61.917 62.300 0.369 0.000 1.029 142 V CB 1.549 33.653 31.823 0.468 0.000 1.057 142 V HN 0.882 nan 8.190 nan 0.000 0.436 143 T N -0.228 114.499 114.554 0.288 0.000 2.918 143 T HA 0.792 5.146 4.350 0.007 0.000 0.286 143 T C -0.757 174.123 174.700 0.299 0.000 1.026 143 T CA -0.292 61.972 62.100 0.273 0.000 1.031 143 T CB 1.655 70.606 68.868 0.138 0.000 1.046 143 T HN 1.204 nan 8.240 nan 0.000 0.479 144 D N 0.256 120.852 120.400 0.327 0.000 2.449 144 D HA 0.478 5.122 4.640 0.007 0.000 0.250 144 D C -2.300 173.909 176.300 -0.153 0.000 1.050 144 D CA -2.529 51.576 54.000 0.174 0.000 1.024 144 D CB 0.383 41.486 40.800 0.503 0.000 1.218 144 D HN 0.236 nan 8.370 nan 0.000 0.566 145 P HA 0.115 nan 4.420 nan 0.000 0.239 145 P C -0.054 176.664 177.300 -0.970 0.000 1.184 145 P CA 0.642 63.244 63.100 -0.831 0.000 0.760 145 P CB -0.110 30.885 31.700 -1.175 0.000 0.884 146 F N -1.847 118.049 119.950 -0.090 0.000 2.639 146 F HA 0.444 4.977 4.527 0.010 0.000 0.302 146 F C 1.704 177.546 175.800 0.071 0.000 1.097 146 F CA 0.060 58.075 58.000 0.025 0.000 1.294 146 F CB -0.452 38.617 39.000 0.115 0.000 1.027 146 F HN -0.056 nan 8.300 nan 0.000 0.550 147 G N 0.594 109.460 108.800 0.110 0.000 2.143 147 G HA2 -0.253 3.712 3.960 0.007 0.000 0.249 147 G HA3 -0.253 3.712 3.960 0.007 0.000 0.249 147 G C 0.020 174.971 174.900 0.085 0.000 0.981 147 G CA 0.127 45.275 45.100 0.079 0.000 0.665 147 G HN 0.177 nan 8.290 nan 0.000 0.528 148 V N 0.934 120.957 119.914 0.181 0.000 2.567 148 V HA 0.641 4.765 4.120 0.007 0.000 0.289 148 V C 0.759 176.866 176.094 0.021 0.000 1.049 148 V CA 0.146 62.462 62.300 0.028 0.000 0.969 148 V CB 1.713 33.605 31.823 0.115 0.000 0.995 148 V HN 0.275 nan 8.190 nan 0.000 0.471 149 T N 3.657 118.087 114.554 -0.207 0.000 2.794 149 T HA 0.471 4.825 4.350 0.007 0.000 0.280 149 T C -1.007 173.498 174.700 -0.324 0.000 0.987 149 T CA -0.132 61.904 62.100 -0.106 0.000 0.993 149 T CB 0.674 69.471 68.868 -0.118 0.000 0.939 149 T HN 0.585 nan 8.240 nan 0.000 0.449 150 W N 3.067 124.307 121.300 -0.101 0.000 2.532 150 W HA 0.631 5.294 4.660 0.005 0.000 0.321 150 W C -0.457 175.776 176.519 -0.476 0.000 1.037 150 W CA -0.828 56.328 57.345 -0.315 0.000 1.220 150 W CB 0.898 30.158 29.460 -0.334 0.000 1.361 150 W HN 0.288 nan 8.180 nan 0.000 0.468 151 I N 3.561 123.887 120.570 -0.407 0.000 2.441 151 I HA 0.373 4.547 4.170 0.007 0.000 0.295 151 I C -1.004 174.775 176.117 -0.563 0.000 0.994 151 I CA -1.127 59.901 61.300 -0.452 0.000 1.144 151 I CB 1.309 38.925 38.000 -0.639 0.000 1.314 151 I HN 0.192 nan 8.210 nan 0.000 0.445 152 F N 4.344 124.280 119.950 -0.022 0.000 2.388 152 F HA 0.526 5.057 4.527 0.007 0.000 0.358 152 F C 0.589 176.439 175.800 0.083 0.000 1.122 152 F CA -0.629 57.394 58.000 0.039 0.000 1.056 152 F CB 1.538 40.588 39.000 0.083 0.000 1.155 152 F HN 0.438 nan 8.300 nan 0.000 0.461 153 A N 3.780 126.741 122.820 0.234 0.000 2.249 153 A HA 0.544 4.868 4.320 0.007 0.000 0.314 153 A C -0.194 177.534 177.584 0.240 0.000 1.290 153 A CA -0.421 51.808 52.037 0.319 0.000 0.893 153 A CB 0.554 19.737 19.000 0.305 0.000 1.165 153 A HN 0.800 nan 8.150 nan 0.000 0.530 154 E N 0.000 120.331 120.200 0.218 0.000 2.725 154 E HA 0.000 4.354 4.350 0.007 0.000 0.291 154 E CA 0.000 56.487 56.400 0.145 0.000 0.976 154 E CB 0.000 29.776 29.700 0.127 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440