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 3l34_1_A DATA FIRST_RESID 41 DATA SEQUENCE AQEQRXSHHY ATIEVSQQLR QLLGDQLVIL LRETPDGQAL ERSQNDFRRV DATA SEQUENCE LEQGRANTVD SAEQAALDGV RDAYLQLQAH TPALLEAPXA DNDGFSEAFN DATA SEQUENCE GLRLRLQDLQ QLALAGISEA 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 41 A HA 0.000 nan 4.320 nan 0.000 0.244 41 A C 0.000 177.607 177.584 0.038 0.000 1.274 41 A CA 0.000 52.054 52.037 0.028 0.000 0.836 41 A CB 0.000 19.017 19.000 0.029 0.000 0.831 42 Q N 1.235 121.058 119.800 0.037 0.000 2.119 42 Q HA -0.160 4.272 4.340 0.153 0.000 0.201 42 Q C 1.609 177.643 176.000 0.056 0.000 0.972 42 Q CA 2.010 57.843 55.803 0.050 0.000 0.847 42 Q CB -0.602 28.160 28.738 0.041 0.000 0.903 42 Q HN 0.776 nan 8.270 nan 0.000 0.433 43 E N 0.940 121.162 120.200 0.036 0.000 2.150 43 E HA -0.221 4.221 4.350 0.153 0.000 0.193 43 E C 1.998 178.600 176.600 0.003 0.000 0.985 43 E CA 1.209 57.626 56.400 0.027 0.000 0.814 43 E CB -0.046 29.657 29.700 0.006 0.000 0.752 43 E HN 0.547 nan 8.360 nan 0.000 0.466 44 Q N 0.398 120.193 119.800 -0.007 0.000 2.123 44 Q HA 0.021 4.453 4.340 0.153 0.000 0.199 44 Q C 0.815 176.797 176.000 -0.030 0.000 0.966 44 Q CA 0.610 56.376 55.803 -0.061 0.000 0.845 44 Q CB 0.081 28.811 28.738 -0.014 0.000 0.907 44 Q HN 0.185 nan 8.270 nan 0.000 0.439 48 H N 1.498 120.573 119.070 0.009 0.000 2.326 48 H HA 0.099 4.724 4.556 0.115 0.000 0.301 48 H C 1.879 177.153 175.328 -0.091 0.000 1.081 48 H CA 1.967 57.962 56.048 -0.088 0.000 1.334 48 H CB -0.605 29.030 29.762 -0.211 0.000 1.385 48 H HN 0.498 nan 8.280 nan 0.000 0.504 49 H N -0.544 118.612 119.070 0.144 0.000 2.423 49 H HA -0.093 4.430 4.556 -0.055 0.000 0.297 49 H C 1.978 177.290 175.328 -0.026 0.000 1.075 49 H CA 0.758 56.818 56.048 0.021 0.000 1.342 49 H CB -0.261 29.469 29.762 -0.054 0.000 1.395 49 H HN 0.365 nan 8.280 nan 0.000 0.530 50 Y N 0.778 121.152 120.300 0.123 0.000 2.242 50 Y HA -0.100 4.591 4.550 0.235 0.000 0.291 50 Y C 2.756 178.679 175.900 0.040 0.000 1.137 50 Y CA 0.983 59.120 58.100 0.062 0.000 1.181 50 Y CB -0.264 38.214 38.460 0.030 0.000 0.989 50 Y HN 0.169 nan 8.280 nan 0.000 0.527 51 A N -0.809 122.125 122.820 0.190 0.000 1.933 51 A HA -0.189 4.223 4.320 0.153 0.000 0.218 51 A C 2.266 179.894 177.584 0.073 0.000 1.175 51 A CA 2.247 54.350 52.037 0.109 0.000 0.628 51 A CB -1.127 17.928 19.000 0.093 0.000 0.814 51 A HN 0.397 nan 8.150 nan 0.000 0.444 52 T N 0.113 114.711 114.554 0.074 0.000 2.777 52 T HA -0.059 4.383 4.350 0.153 0.000 0.266 52 T C 1.794 176.511 174.700 0.030 0.000 1.040 52 T CA 1.106 63.233 62.100 0.044 0.000 1.141 52 T CB -0.221 68.688 68.868 0.067 0.000 0.868 52 T HN 0.279 nan 8.240 nan 0.000 0.444 53 I N 1.446 122.038 120.570 0.037 0.000 2.286 53 I HA -0.113 4.149 4.170 0.153 0.000 0.248 53 I C 2.497 178.632 176.117 0.029 0.000 1.115 53 I CA 1.518 62.827 61.300 0.016 0.000 1.392 53 I CB -0.704 37.288 38.000 -0.015 0.000 1.065 53 I HN 0.244 nan 8.210 nan 0.000 0.418 54 E N 0.434 120.665 120.200 0.051 0.000 2.107 54 E HA -0.132 4.310 4.350 0.153 0.000 0.191 54 E C 2.190 178.786 176.600 -0.007 0.000 0.982 54 E CA 1.153 57.573 56.400 0.032 0.000 0.809 54 E CB -0.223 29.504 29.700 0.045 0.000 0.756 54 E HN 0.249 nan 8.360 nan 0.000 0.459 55 V N 0.939 120.842 119.914 -0.017 0.000 2.287 55 V HA -0.302 3.910 4.120 0.153 0.000 0.248 55 V C 2.520 178.565 176.094 -0.081 0.000 1.053 55 V CA 2.151 64.414 62.300 -0.061 0.000 1.027 55 V CB -0.943 30.843 31.823 -0.061 0.000 0.646 55 V HN 0.510 nan 8.190 nan 0.000 0.447 56 S N -0.920 114.752 115.700 -0.047 0.000 2.383 56 S HA -0.236 4.325 4.470 0.153 0.000 0.227 56 S C 1.903 176.484 174.600 -0.032 0.000 1.026 56 S CA 1.077 59.252 58.200 -0.043 0.000 0.981 56 S CB -0.394 62.797 63.200 -0.015 0.000 0.818 56 S HN 0.582 nan 8.310 nan 0.000 0.472 57 Q N 1.286 121.075 119.800 -0.019 0.000 2.084 57 Q HA -0.083 4.349 4.340 0.153 0.000 0.202 57 Q C 2.461 178.448 176.000 -0.021 0.000 0.978 57 Q CA 1.564 57.362 55.803 -0.008 0.000 0.844 57 Q CB -0.478 28.262 28.738 0.004 0.000 0.898 57 Q HN 0.758 nan 8.270 nan 0.000 0.426 58 Q N 0.133 119.905 119.800 -0.046 0.000 2.084 58 Q HA -0.085 4.347 4.340 0.153 0.000 0.202 58 Q C 2.309 178.250 176.000 -0.098 0.000 0.978 58 Q CA 0.877 56.642 55.803 -0.064 0.000 0.844 58 Q CB -0.069 28.620 28.738 -0.082 0.000 0.898 58 Q HN 0.331 nan 8.270 nan 0.000 0.426 59 L N 0.090 121.207 121.223 -0.177 0.000 2.056 59 L HA -0.184 4.248 4.340 0.153 0.000 0.207 59 L C 2.490 179.382 176.870 0.037 0.000 1.078 59 L CA 1.181 55.839 54.840 -0.304 0.000 0.749 59 L CB -0.343 41.434 42.059 -0.470 0.000 0.901 59 L HN 0.178 nan 8.230 nan 0.000 0.433 60 R N -0.247 120.284 120.500 0.051 0.000 2.081 60 R HA -0.222 4.210 4.340 0.153 0.000 0.235 60 R C 2.275 178.643 176.300 0.113 0.000 1.131 60 R CA 1.548 57.715 56.100 0.113 0.000 0.960 60 R CB -0.303 30.041 30.300 0.073 0.000 0.856 60 R HN 0.314 nan 8.270 nan 0.000 0.436 61 Q N 1.240 121.080 119.800 0.066 0.000 2.084 61 Q HA -0.124 4.308 4.340 0.153 0.000 0.202 61 Q C 1.902 177.963 176.000 0.102 0.000 0.978 61 Q CA 1.510 57.349 55.803 0.059 0.000 0.844 61 Q CB -0.178 28.576 28.738 0.026 0.000 0.898 61 Q HN 0.332 nan 8.270 nan 0.000 0.426 62 L N -0.241 121.060 121.223 0.131 0.000 2.093 62 L HA -0.115 4.317 4.340 0.153 0.000 0.208 62 L C 2.278 179.308 176.870 0.267 0.000 1.085 62 L CA 0.537 55.495 54.840 0.197 0.000 0.755 62 L CB -0.517 41.673 42.059 0.219 0.000 0.904 62 L HN 0.338 nan 8.230 nan 0.000 0.435 63 L N 0.309 121.731 121.223 0.332 0.000 2.046 63 L HA -0.073 4.359 4.340 0.153 0.000 0.208 63 L C 2.354 179.350 176.870 0.210 0.000 1.077 63 L CA 2.162 57.154 54.840 0.252 0.000 0.747 63 L CB -1.254 40.967 42.059 0.270 0.000 0.896 63 L HN 0.138 nan 8.230 nan 0.000 0.432 64 G N -0.966 107.962 108.800 0.213 0.000 2.440 64 G HA2 -0.305 3.746 3.960 0.153 0.000 0.218 64 G HA3 -0.305 3.746 3.960 0.153 0.000 0.218 64 G C 1.279 176.314 174.900 0.225 0.000 1.154 64 G CA 0.930 46.175 45.100 0.242 0.000 0.767 64 G HN 0.447 nan 8.290 nan 0.000 0.552 65 D N 0.416 120.910 120.400 0.157 0.000 2.123 65 D HA -0.099 4.633 4.640 0.153 0.000 0.196 65 D C 2.696 179.079 176.300 0.138 0.000 0.992 65 D CA 1.034 55.113 54.000 0.131 0.000 0.833 65 D CB -0.329 40.535 40.800 0.107 0.000 0.954 65 D HN 0.435 nan 8.370 nan 0.000 0.455 66 Q N -0.076 119.809 119.800 0.140 0.000 2.084 66 Q HA -0.062 4.369 4.340 0.153 0.000 0.202 66 Q C 2.543 178.604 176.000 0.101 0.000 0.978 66 Q CA 0.710 56.579 55.803 0.110 0.000 0.844 66 Q CB -0.100 28.697 28.738 0.100 0.000 0.898 66 Q HN 0.305 nan 8.270 nan 0.000 0.426 67 L N -0.177 121.124 121.223 0.130 0.000 2.046 67 L HA -0.186 4.246 4.340 0.153 0.000 0.208 67 L C 2.369 179.311 176.870 0.120 0.000 1.077 67 L CA 0.701 55.592 54.840 0.085 0.000 0.747 67 L CB -0.507 41.589 42.059 0.061 0.000 0.896 67 L HN 0.095 nan 8.230 nan 0.000 0.432 68 V N 0.369 120.430 119.914 0.244 0.000 2.282 68 V HA -0.333 3.879 4.120 0.153 0.000 0.249 68 V C 2.338 178.516 176.094 0.140 0.000 1.057 68 V CA 2.095 64.541 62.300 0.242 0.000 1.032 68 V CB -0.352 31.603 31.823 0.219 0.000 0.645 68 V HN 0.316 nan 8.190 nan 0.000 0.447 69 I N -0.592 120.043 120.570 0.109 0.000 2.163 69 I HA -0.280 3.982 4.170 0.153 0.000 0.243 69 I C 2.290 178.443 176.117 0.059 0.000 1.085 69 I CA 1.695 63.040 61.300 0.076 0.000 1.347 69 I CB -0.361 37.678 38.000 0.066 0.000 1.044 69 I HN 0.248 nan 8.210 nan 0.000 0.408 70 L N 0.052 121.305 121.223 0.050 0.000 2.191 70 L HA -0.176 4.256 4.340 0.153 0.000 0.212 70 L C 2.209 179.093 176.870 0.022 0.000 1.103 70 L CA 1.013 55.868 54.840 0.025 0.000 0.769 70 L CB -0.302 41.761 42.059 0.007 0.000 0.908 70 L HN 0.302 nan 8.230 nan 0.000 0.438 71 L N -1.103 120.148 121.223 0.047 0.000 2.558 71 L HA 0.043 4.475 4.340 0.153 0.000 0.225 71 L C 1.195 178.116 176.870 0.085 0.000 1.128 71 L CA -0.060 54.821 54.840 0.067 0.000 0.868 71 L CB -0.200 41.945 42.059 0.143 0.000 1.006 71 L HN 0.140 nan 8.230 nan 0.000 0.454 72 R N 0.500 121.044 120.500 0.073 0.000 2.738 72 R HA -0.049 4.383 4.340 0.153 0.000 0.268 72 R C 1.231 177.556 176.300 0.042 0.000 1.062 72 R CA -0.044 56.094 56.100 0.064 0.000 1.158 72 R CB 0.629 30.963 30.300 0.057 0.000 1.046 72 R HN 0.082 nan 8.270 nan 0.000 0.493 73 E N 0.665 120.888 120.200 0.039 0.000 2.085 73 E HA -0.134 4.308 4.350 0.153 0.000 0.194 73 E C -0.356 176.255 176.600 0.019 0.000 0.994 73 E CA 1.203 57.618 56.400 0.026 0.000 0.801 73 E CB 0.309 30.025 29.700 0.026 0.000 0.743 73 E HN 0.462 nan 8.360 nan 0.000 0.453 74 T N 2.922 117.490 114.554 0.023 0.000 3.226 74 T HA 0.323 4.765 4.350 0.153 0.000 0.378 74 T C -2.572 172.141 174.700 0.022 0.000 1.380 74 T CA -1.248 60.863 62.100 0.018 0.000 1.396 74 T CB 1.484 70.362 68.868 0.017 0.000 1.044 74 T HN 0.049 nan 8.240 nan 0.000 0.586 75 P HA 0.181 nan 4.420 nan 0.000 0.268 75 P C -0.384 176.929 177.300 0.022 0.000 1.205 75 P CA -0.320 62.795 63.100 0.025 0.000 0.771 75 P CB 0.537 32.250 31.700 0.021 0.000 0.858 76 D N 1.657 122.072 120.400 0.026 0.000 2.359 76 D HA 0.167 4.899 4.640 0.153 0.000 0.230 76 D C 1.425 177.740 176.300 0.024 0.000 1.118 76 D CA -0.256 53.759 54.000 0.024 0.000 0.844 76 D CB 0.805 41.621 40.800 0.027 0.000 1.059 76 D HN 0.418 nan 8.370 nan 0.000 0.493 77 G N 3.183 111.995 108.800 0.020 0.000 2.432 77 G HA2 -0.250 3.802 3.960 0.153 0.000 0.219 77 G HA3 -0.250 3.802 3.960 0.153 0.000 0.219 77 G C 1.223 176.137 174.900 0.023 0.000 1.135 77 G CA 0.484 45.595 45.100 0.019 0.000 0.767 77 G HN 0.419 nan 8.290 nan 0.000 0.550 78 Q N 0.517 120.330 119.800 0.023 0.000 2.123 78 Q HA 0.086 4.518 4.340 0.153 0.000 0.199 78 Q C 2.956 178.974 176.000 0.031 0.000 0.966 78 Q CA 1.267 57.085 55.803 0.025 0.000 0.845 78 Q CB -0.726 28.024 28.738 0.022 0.000 0.907 78 Q HN 0.436 nan 8.270 nan 0.000 0.439 79 A N 0.847 123.686 122.820 0.032 0.000 1.902 79 A HA -0.163 4.249 4.320 0.153 0.000 0.217 79 A C 2.135 179.747 177.584 0.047 0.000 1.181 79 A CA 1.330 53.390 52.037 0.039 0.000 0.623 79 A CB -0.648 18.375 19.000 0.039 0.000 0.818 79 A HN 0.326 nan 8.150 nan 0.000 0.443 80 L N -0.014 121.235 121.223 0.044 0.000 2.046 80 L HA -0.142 4.290 4.340 0.153 0.000 0.208 80 L C 2.297 179.201 176.870 0.056 0.000 1.077 80 L CA 2.749 57.619 54.840 0.050 0.000 0.747 80 L CB -0.661 41.420 42.059 0.036 0.000 0.896 80 L HN 0.535 nan 8.230 nan 0.000 0.432 81 E N -0.195 120.033 120.200 0.046 0.000 2.058 81 E HA -0.296 4.146 4.350 0.153 0.000 0.194 81 E C 2.466 179.103 176.600 0.063 0.000 0.997 81 E CA 1.749 58.179 56.400 0.050 0.000 0.801 81 E CB -0.301 29.422 29.700 0.037 0.000 0.746 81 E HN 0.436 nan 8.360 nan 0.000 0.450 82 R N -0.284 120.250 120.500 0.056 0.000 2.081 82 R HA -0.118 4.314 4.340 0.153 0.000 0.235 82 R C 2.500 178.846 176.300 0.077 0.000 1.131 82 R CA 1.653 57.788 56.100 0.058 0.000 0.960 82 R CB -0.609 29.719 30.300 0.047 0.000 0.856 82 R HN 0.213 nan 8.270 nan 0.000 0.436 83 S N 0.026 115.778 115.700 0.086 0.000 2.383 83 S HA -0.154 4.408 4.470 0.153 0.000 0.227 83 S C 1.824 176.520 174.600 0.159 0.000 1.026 83 S CA 1.266 59.533 58.200 0.112 0.000 0.981 83 S CB -0.021 63.244 63.200 0.109 0.000 0.818 83 S HN 0.459 nan 8.310 nan 0.000 0.472 84 Q N 0.539 120.436 119.800 0.161 0.000 2.079 84 Q HA -0.053 4.378 4.340 0.153 0.000 0.200 84 Q C 1.978 178.110 176.000 0.219 0.000 0.974 84 Q CA 1.458 57.405 55.803 0.240 0.000 0.840 84 Q CB -0.230 28.625 28.738 0.195 0.000 0.898 84 Q HN 0.481 nan 8.270 nan 0.000 0.430 85 N N 0.816 119.602 118.700 0.144 0.000 2.166 85 N HA -0.136 4.696 4.740 0.153 0.000 0.186 85 N C 1.195 176.761 175.510 0.095 0.000 1.019 85 N CA 1.200 54.316 53.050 0.111 0.000 0.856 85 N CB -0.247 38.286 38.487 0.075 0.000 0.993 85 N HN 0.219 nan 8.380 nan 0.000 0.426 86 D N 0.187 120.643 120.400 0.093 0.000 2.097 86 D HA -0.125 4.607 4.640 0.153 0.000 0.195 86 D C 1.765 178.093 176.300 0.047 0.000 0.989 86 D CA 0.537 54.573 54.000 0.060 0.000 0.827 86 D CB -0.517 40.319 40.800 0.061 0.000 0.966 86 D HN 0.196 nan 8.370 nan 0.000 0.456 87 F N 1.473 121.373 119.950 -0.084 0.000 2.069 87 F HA -0.258 4.366 4.527 0.162 0.000 0.298 87 F C 2.494 178.137 175.800 -0.263 0.000 1.113 87 F CA 1.473 59.341 58.000 -0.219 0.000 1.214 87 F CB 0.062 38.827 39.000 -0.391 0.000 0.978 87 F HN -0.189 nan 8.300 nan 0.000 0.474 88 R N 0.902 121.467 120.500 0.108 0.000 2.105 88 R HA -0.185 4.246 4.340 0.153 0.000 0.239 88 R C 2.397 178.693 176.300 -0.007 0.000 1.135 88 R CA 1.870 58.010 56.100 0.067 0.000 0.967 88 R CB -0.752 29.634 30.300 0.144 0.000 0.861 88 R HN 0.375 nan 8.270 nan 0.000 0.442 89 R N -0.473 120.022 120.500 -0.008 0.000 2.073 89 R HA -0.086 4.346 4.340 0.153 0.000 0.234 89 R C 1.914 178.171 176.300 -0.071 0.000 1.134 89 R CA 1.853 57.938 56.100 -0.025 0.000 0.952 89 R CB -0.349 29.945 30.300 -0.009 0.000 0.850 89 R HN 0.174 nan 8.270 nan 0.000 0.433 90 V N 1.497 121.335 119.914 -0.127 0.000 2.407 90 V HA -0.235 3.977 4.120 0.153 0.000 0.248 90 V C 2.307 178.284 176.094 -0.194 0.000 1.055 90 V CA 1.522 63.721 62.300 -0.168 0.000 1.049 90 V CB -0.513 31.169 31.823 -0.236 0.000 0.662 90 V HN 0.353 nan 8.190 nan 0.000 0.455 91 L N 0.156 121.225 121.223 -0.257 0.000 2.017 91 L HA -0.121 4.311 4.340 0.153 0.000 0.208 91 L C 2.494 179.307 176.870 -0.094 0.000 1.073 91 L CA 1.960 56.677 54.840 -0.205 0.000 0.745 91 L CB -0.818 41.121 42.059 -0.200 0.000 0.894 91 L HN 0.261 nan 8.230 nan 0.000 0.432 92 E N -0.425 119.738 120.200 -0.061 0.000 2.106 92 E HA -0.225 4.217 4.350 0.153 0.000 0.192 92 E C 2.174 178.755 176.600 -0.032 0.000 0.984 92 E CA 1.170 57.553 56.400 -0.029 0.000 0.806 92 E CB -0.282 29.413 29.700 -0.008 0.000 0.750 92 E HN 0.660 nan 8.360 nan 0.000 0.458 93 Q N -0.145 119.630 119.800 -0.042 0.000 2.061 93 Q HA -0.128 4.304 4.340 0.153 0.000 0.204 93 Q C 2.248 178.225 176.000 -0.038 0.000 0.984 93 Q CA 1.573 57.355 55.803 -0.036 0.000 0.846 93 Q CB -0.403 28.311 28.738 -0.041 0.000 0.902 93 Q HN 0.348 nan 8.270 nan 0.000 0.421 94 G N 0.590 109.358 108.800 -0.054 0.000 2.418 94 G HA2 -0.260 3.792 3.960 0.153 0.000 0.217 94 G HA3 -0.260 3.792 3.960 0.153 0.000 0.217 94 G C 1.351 176.228 174.900 -0.039 0.000 1.158 94 G CA 0.575 45.646 45.100 -0.049 0.000 0.771 94 G HN 0.187 nan 8.290 nan 0.000 0.545 95 R N 0.352 120.830 120.500 -0.036 0.000 2.120 95 R HA 0.078 4.509 4.340 0.153 0.000 0.234 95 R C 2.915 179.200 176.300 -0.024 0.000 1.123 95 R CA 1.080 57.164 56.100 -0.025 0.000 0.975 95 R CB -0.233 30.058 30.300 -0.015 0.000 0.866 95 R HN 0.357 nan 8.270 nan 0.000 0.446 96 A N 1.543 124.349 122.820 -0.023 0.000 2.014 96 A HA -0.116 4.296 4.320 0.153 0.000 0.218 96 A C 1.404 178.973 177.584 -0.025 0.000 1.163 96 A CA 1.351 53.376 52.037 -0.020 0.000 0.652 96 A CB -0.366 18.624 19.000 -0.015 0.000 0.808 96 A HN 0.600 nan 8.150 nan 0.000 0.449 97 N N -1.676 117.007 118.700 -0.028 0.000 2.184 97 N HA 0.018 4.850 4.740 0.153 0.000 0.206 97 N C -0.640 174.838 175.510 -0.053 0.000 1.151 97 N CA 0.025 53.057 53.050 -0.030 0.000 0.878 97 N CB 0.255 38.736 38.487 -0.011 0.000 1.014 97 N HN 0.081 nan 8.380 nan 0.000 0.512 98 T N 1.426 115.945 114.554 -0.059 0.000 2.779 98 T HA 0.083 4.524 4.350 0.153 0.000 0.296 98 T C 0.100 174.728 174.700 -0.120 0.000 0.938 98 T CA -0.154 61.894 62.100 -0.087 0.000 1.119 98 T CB 2.149 70.983 68.868 -0.057 0.000 0.891 98 T HN -0.001 nan 8.240 nan 0.000 0.526 99 V N 4.782 124.571 119.914 -0.207 0.000 2.412 99 V HA 0.346 4.558 4.120 0.153 0.000 0.270 99 V C -0.812 175.168 176.094 -0.189 0.000 1.169 99 V CA -0.385 61.795 62.300 -0.199 0.000 1.319 99 V CB -0.174 31.501 31.823 -0.245 0.000 1.467 99 V HN 0.897 nan 8.190 nan 0.000 0.535 100 D N 1.521 121.849 120.400 -0.121 0.000 2.591 100 D HA 0.234 4.966 4.640 0.153 0.000 0.222 100 D C 0.764 177.045 176.300 -0.032 0.000 1.360 100 D CA -0.078 53.877 54.000 -0.076 0.000 0.967 100 D CB 2.238 42.989 40.800 -0.081 0.000 1.456 100 D HN 0.138 nan 8.370 nan 0.000 0.588 101 S N 1.926 117.615 115.700 -0.019 0.000 2.374 101 S HA -0.175 4.387 4.470 0.153 0.000 0.227 101 S C 1.972 176.574 174.600 0.003 0.000 1.037 101 S CA 1.662 59.857 58.200 -0.008 0.000 1.024 101 S CB -0.025 63.172 63.200 -0.004 0.000 0.861 101 S HN 0.679 nan 8.310 nan 0.000 0.456 102 A N 1.263 124.092 122.820 0.014 0.000 1.902 102 A HA -0.138 4.274 4.320 0.153 0.000 0.217 102 A C 1.997 179.594 177.584 0.022 0.000 1.181 102 A CA 1.487 53.536 52.037 0.021 0.000 0.623 102 A CB -0.474 18.544 19.000 0.030 0.000 0.818 102 A HN 0.570 nan 8.150 nan 0.000 0.443 103 E N -0.628 119.588 120.200 0.026 0.000 2.158 103 E HA -0.153 4.289 4.350 0.153 0.000 0.191 103 E C 2.242 178.846 176.600 0.006 0.000 0.982 103 E CA 0.849 57.263 56.400 0.023 0.000 0.823 103 E CB -0.141 29.580 29.700 0.035 0.000 0.766 103 E HN 0.710 nan 8.360 nan 0.000 0.468 104 Q N 0.386 120.184 119.800 -0.003 0.000 2.061 104 Q HA -0.170 4.261 4.340 0.153 0.000 0.204 104 Q C 2.226 178.229 176.000 0.005 0.000 0.984 104 Q CA 1.549 57.348 55.803 -0.006 0.000 0.846 104 Q CB -0.152 28.578 28.738 -0.012 0.000 0.902 104 Q HN 0.233 nan 8.270 nan 0.000 0.421 105 A N 0.713 123.539 122.820 0.009 0.000 1.929 105 A HA -0.039 4.373 4.320 0.153 0.000 0.216 105 A C 2.248 179.844 177.584 0.020 0.000 1.176 105 A CA 1.350 53.396 52.037 0.014 0.000 0.628 105 A CB -0.648 18.360 19.000 0.013 0.000 0.816 105 A HN 0.396 nan 8.150 nan 0.000 0.444 106 A N -0.096 122.736 122.820 0.020 0.000 1.902 106 A HA -0.052 4.360 4.320 0.153 0.000 0.217 106 A C 2.131 179.733 177.584 0.030 0.000 1.181 106 A CA 1.479 53.532 52.037 0.026 0.000 0.623 106 A CB -0.601 18.412 19.000 0.023 0.000 0.818 106 A HN 0.464 nan 8.150 nan 0.000 0.443 107 L N -0.597 120.638 121.223 0.020 0.000 2.131 107 L HA -0.178 4.254 4.340 0.153 0.000 0.210 107 L C 1.935 178.827 176.870 0.036 0.000 1.092 107 L CA 1.240 56.091 54.840 0.018 0.000 0.759 107 L CB -0.537 41.521 42.059 -0.002 0.000 0.903 107 L HN 0.297 nan 8.230 nan 0.000 0.435 108 D N -0.042 120.378 120.400 0.033 0.000 2.144 108 D HA -0.118 4.614 4.640 0.153 0.000 0.200 108 D C 2.134 178.468 176.300 0.056 0.000 0.978 108 D CA 1.390 55.415 54.000 0.041 0.000 0.833 108 D CB -0.265 40.553 40.800 0.029 0.000 0.961 108 D HN 0.303 nan 8.370 nan 0.000 0.470 109 G N 0.548 109.379 108.800 0.052 0.000 2.418 109 G HA2 -0.198 3.854 3.960 0.153 0.000 0.217 109 G HA3 -0.198 3.854 3.960 0.153 0.000 0.217 109 G C 1.848 176.801 174.900 0.089 0.000 1.158 109 G CA 0.685 45.821 45.100 0.061 0.000 0.771 109 G HN 0.227 nan 8.290 nan 0.000 0.545 110 V N 0.726 120.701 119.914 0.101 0.000 2.343 110 V HA -0.184 4.028 4.120 0.153 0.000 0.247 110 V C 2.784 179.009 176.094 0.219 0.000 1.051 110 V CA 2.184 64.580 62.300 0.160 0.000 1.036 110 V CB -0.493 31.417 31.823 0.144 0.000 0.654 110 V HN 0.423 nan 8.190 nan 0.000 0.451 111 R N 0.150 120.755 120.500 0.175 0.000 2.080 111 R HA -0.214 4.217 4.340 0.153 0.000 0.236 111 R C 2.073 178.484 176.300 0.185 0.000 1.137 111 R CA 2.329 58.551 56.100 0.202 0.000 0.943 111 R CB -0.463 29.915 30.300 0.129 0.000 0.846 111 R HN 0.522 nan 8.270 nan 0.000 0.431 112 D N 0.309 120.781 120.400 0.121 0.000 2.104 112 D HA -0.170 4.562 4.640 0.153 0.000 0.194 112 D C 1.765 178.113 176.300 0.080 0.000 0.994 112 D CA 1.742 55.792 54.000 0.084 0.000 0.830 112 D CB -0.414 40.422 40.800 0.060 0.000 0.959 112 D HN 0.433 nan 8.370 nan 0.000 0.452 113 A N -0.078 122.802 122.820 0.101 0.000 1.930 113 A HA -0.202 4.210 4.320 0.153 0.000 0.217 113 A C 2.186 179.817 177.584 0.079 0.000 1.175 113 A CA 1.169 53.257 52.037 0.085 0.000 0.627 113 A CB -0.955 18.104 19.000 0.098 0.000 0.815 113 A HN 0.318 nan 8.150 nan 0.000 0.443 114 Y N 0.562 120.867 120.300 0.009 0.000 2.200 114 Y HA -0.133 4.511 4.550 0.157 0.000 0.290 114 Y C 1.947 177.803 175.900 -0.074 0.000 1.137 114 Y CA 1.666 59.718 58.100 -0.080 0.000 1.163 114 Y CB -0.306 38.118 38.460 -0.059 0.000 0.988 114 Y HN 0.213 nan 8.280 nan 0.000 0.518 115 L N -0.065 121.132 121.223 -0.044 0.000 2.079 115 L HA -0.308 4.124 4.340 0.153 0.000 0.210 115 L C 2.450 179.205 176.870 -0.191 0.000 1.081 115 L CA 1.747 56.511 54.840 -0.125 0.000 0.752 115 L CB -0.639 41.415 42.059 -0.008 0.000 0.896 115 L HN 0.355 nan 8.230 nan 0.000 0.433 116 Q N -0.383 119.339 119.800 -0.130 0.000 2.079 116 Q HA -0.234 4.198 4.340 0.153 0.000 0.200 116 Q C 2.294 178.212 176.000 -0.137 0.000 0.974 116 Q CA 1.381 57.112 55.803 -0.120 0.000 0.840 116 Q CB -0.232 28.493 28.738 -0.023 0.000 0.898 116 Q HN 0.403 nan 8.270 nan 0.000 0.430 117 L N 0.873 121.993 121.223 -0.172 0.000 2.012 117 L HA -0.267 4.165 4.340 0.153 0.000 0.210 117 L C 2.525 179.231 176.870 -0.272 0.000 1.073 117 L CA 1.859 56.590 54.840 -0.181 0.000 0.748 117 L CB -0.335 41.567 42.059 -0.261 0.000 0.891 117 L HN 0.214 nan 8.230 nan 0.000 0.431 118 Q N -0.751 118.756 119.800 -0.489 0.000 2.135 118 Q HA -0.238 4.194 4.340 0.153 0.000 0.204 118 Q C 2.106 177.960 176.000 -0.243 0.000 0.981 118 Q CA 1.713 57.264 55.803 -0.421 0.000 0.856 118 Q CB -0.229 28.198 28.738 -0.517 0.000 0.902 118 Q HN 0.699 nan 8.270 nan 0.000 0.425 119 A N -0.216 122.448 122.820 -0.260 0.000 2.015 119 A HA -0.166 4.246 4.320 0.153 0.000 0.219 119 A C 1.434 178.852 177.584 -0.278 0.000 1.163 119 A CA 1.264 53.139 52.037 -0.270 0.000 0.646 119 A CB -0.482 18.314 19.000 -0.340 0.000 0.806 119 A HN 0.464 nan 8.150 nan 0.000 0.448 120 H N -1.575 117.430 119.070 -0.107 0.000 2.539 120 H HA 0.058 4.706 4.556 0.153 0.000 0.269 120 H C 2.025 177.303 175.328 -0.082 0.000 0.980 120 H CA 1.104 57.101 56.048 -0.085 0.000 1.152 120 H CB -0.069 29.644 29.762 -0.081 0.000 1.407 120 H HN 0.477 nan 8.280 nan 0.000 0.564 121 T N 1.202 115.753 114.554 -0.005 0.000 2.857 121 T HA -0.028 4.413 4.350 0.153 0.000 0.266 121 T C -0.746 173.945 174.700 -0.015 0.000 1.048 121 T CA 0.349 62.435 62.100 -0.024 0.000 1.139 121 T CB -0.487 68.344 68.868 -0.062 0.000 0.874 121 T HN 0.240 nan 8.240 nan 0.000 0.455 122 P HA 0.032 nan 4.420 nan 0.000 0.216 122 P C 1.260 178.557 177.300 -0.005 0.000 1.150 122 P CA 1.140 64.231 63.100 -0.014 0.000 0.837 122 P CB -0.259 31.428 31.700 -0.021 0.000 0.786 123 A N -1.071 121.752 122.820 0.005 0.000 2.178 123 A HA -0.107 4.305 4.320 0.153 0.000 0.218 123 A C 2.065 179.645 177.584 -0.006 0.000 1.157 123 A CA 1.094 53.135 52.037 0.005 0.000 0.689 123 A CB -1.305 17.708 19.000 0.022 0.000 0.787 123 A HN 0.151 nan 8.150 nan 0.000 0.465 124 L N -1.357 119.861 121.223 -0.009 0.000 2.202 124 L HA 0.032 4.464 4.340 0.153 0.000 0.205 124 L C 2.400 179.263 176.870 -0.012 0.000 1.083 124 L CA 0.453 55.283 54.840 -0.017 0.000 0.790 124 L CB -0.463 41.583 42.059 -0.021 0.000 0.942 124 L HN 0.376 nan 8.230 nan 0.000 0.452 125 L N 0.074 121.293 121.223 -0.007 0.000 1.994 125 L HA -0.221 4.211 4.340 0.153 0.000 0.208 125 L C 2.479 179.347 176.870 -0.004 0.000 1.071 125 L CA 1.476 56.314 54.840 -0.003 0.000 0.745 125 L CB -0.418 41.641 42.059 -0.001 0.000 0.892 125 L HN 0.268 nan 8.230 nan 0.000 0.431 126 E N -0.196 120.001 120.200 -0.005 0.000 2.187 126 E HA -0.165 4.276 4.350 0.153 0.000 0.199 126 E C 0.536 177.132 176.600 -0.007 0.000 1.004 126 E CA 1.032 57.429 56.400 -0.006 0.000 0.813 126 E CB -0.075 29.622 29.700 -0.006 0.000 0.736 126 E HN 0.448 nan 8.360 nan 0.000 0.468 127 A N 1.399 124.212 122.820 -0.010 0.000 2.745 127 A HA 0.392 4.804 4.320 0.153 0.000 0.301 127 A C -2.507 175.067 177.584 -0.017 0.000 1.188 127 A CA -1.375 50.654 52.037 -0.014 0.000 0.746 127 A CB 0.527 19.517 19.000 -0.016 0.000 1.207 127 A HN -0.123 nan 8.150 nan 0.000 0.432 131 D N 0.279 120.680 120.400 0.001 0.000 2.349 131 D HA 0.101 4.833 4.640 0.153 0.000 0.215 131 D C 0.241 176.552 176.300 0.018 0.000 1.016 131 D CA 1.636 55.640 54.000 0.006 0.000 0.870 131 D CB 0.091 40.893 40.800 0.003 0.000 0.917 131 D HN 0.699 nan 8.370 nan 0.000 0.524 132 N N -1.558 117.161 118.700 0.031 0.000 3.116 132 N HA 0.076 4.908 4.740 0.153 0.000 0.244 132 N C -0.799 174.748 175.510 0.061 0.000 1.485 132 N CA -0.587 52.487 53.050 0.041 0.000 0.884 132 N CB 0.588 39.098 38.487 0.039 0.000 1.415 132 N HN -0.446 nan 8.380 nan 0.000 0.524 133 D N -0.956 119.480 120.400 0.061 0.000 2.328 133 D HA 0.189 4.921 4.640 0.153 0.000 0.226 133 D C 1.617 177.972 176.300 0.092 0.000 1.066 133 D CA 0.545 54.590 54.000 0.076 0.000 0.861 133 D CB -0.477 40.358 40.800 0.057 0.000 0.912 133 D HN 0.710 nan 8.370 nan 0.000 0.521 134 G N 0.520 109.378 108.800 0.097 0.000 2.514 134 G HA2 -0.323 3.728 3.960 0.153 0.000 0.217 134 G HA3 -0.323 3.728 3.960 0.153 0.000 0.217 134 G C 1.436 176.415 174.900 0.132 0.000 1.198 134 G CA 0.295 45.455 45.100 0.099 0.000 0.780 134 G HN 0.319 nan 8.290 nan 0.000 0.565 135 F N 1.553 121.529 119.950 0.042 0.000 2.134 135 F HA -0.060 4.559 4.527 0.153 0.000 0.299 135 F C 3.004 178.866 175.800 0.103 0.000 1.097 135 F CA 1.763 59.798 58.000 0.059 0.000 1.264 135 F CB -0.352 38.665 39.000 0.028 0.000 1.001 135 F HN 0.211 nan 8.300 nan 0.000 0.479 136 S N -0.057 115.795 115.700 0.254 0.000 2.359 136 S HA -0.260 4.302 4.470 0.153 0.000 0.224 136 S C 1.968 176.635 174.600 0.111 0.000 1.035 136 S CA 1.978 60.298 58.200 0.200 0.000 1.018 136 S CB -0.509 62.793 63.200 0.171 0.000 0.876 136 S HN 0.626 nan 8.310 nan 0.000 0.448 137 E N 0.538 120.773 120.200 0.059 0.000 2.107 137 E HA -0.010 4.432 4.350 0.153 0.000 0.191 137 E C 2.440 179.018 176.600 -0.038 0.000 0.982 137 E CA 0.900 57.310 56.400 0.016 0.000 0.809 137 E CB -0.305 29.407 29.700 0.019 0.000 0.756 137 E HN 0.645 nan 8.360 nan 0.000 0.459 138 A N 1.184 123.960 122.820 -0.074 0.000 1.898 138 A HA -0.178 4.234 4.320 0.153 0.000 0.216 138 A C 1.977 179.453 177.584 -0.180 0.000 1.181 138 A CA 1.000 52.961 52.037 -0.127 0.000 0.620 138 A CB -0.704 18.209 19.000 -0.144 0.000 0.819 138 A HN 0.331 nan 8.150 nan 0.000 0.442 139 F N 1.646 121.344 119.950 -0.421 0.000 2.095 139 F HA -0.230 4.389 4.527 0.153 0.000 0.298 139 F C 1.967 177.670 175.800 -0.161 0.000 1.104 139 F CA 2.088 59.872 58.000 -0.361 0.000 1.232 139 F CB -0.455 38.291 39.000 -0.423 0.000 0.987 139 F HN 0.314 nan 8.300 nan 0.000 0.475 140 N N 0.545 119.099 118.700 -0.244 0.000 2.104 140 N HA -0.116 4.716 4.740 0.153 0.000 0.190 140 N C 2.140 177.490 175.510 -0.265 0.000 1.024 140 N CA 1.771 54.655 53.050 -0.276 0.000 0.853 140 N CB -1.063 37.383 38.487 -0.069 0.000 1.008 140 N HN 0.414 nan 8.380 nan 0.000 0.424 141 G N 0.591 109.281 108.800 -0.184 0.000 2.446 141 G HA2 -0.216 3.836 3.960 0.153 0.000 0.217 141 G HA3 -0.216 3.836 3.960 0.153 0.000 0.217 141 G C 1.497 176.296 174.900 -0.167 0.000 1.168 141 G CA 0.974 45.990 45.100 -0.140 0.000 0.771 141 G HN 0.370 nan 8.290 nan 0.000 0.551 142 L N 1.594 122.691 121.223 -0.210 0.000 2.027 142 L HA 0.004 4.436 4.340 0.153 0.000 0.206 142 L C 2.925 179.657 176.870 -0.230 0.000 1.074 142 L CA 2.413 57.141 54.840 -0.187 0.000 0.745 142 L CB -0.641 41.319 42.059 -0.165 0.000 0.898 142 L HN 0.400 nan 8.230 nan 0.000 0.433 143 R N -0.547 119.708 120.500 -0.408 0.000 2.115 143 R HA -0.079 4.353 4.340 0.153 0.000 0.230 143 R C 1.997 178.165 176.300 -0.221 0.000 1.111 143 R CA 1.757 57.632 56.100 -0.376 0.000 0.976 143 R CB -1.329 28.561 30.300 -0.682 0.000 0.870 143 R HN 0.420 nan 8.270 nan 0.000 0.445 144 L N 0.353 121.453 121.223 -0.204 0.000 2.056 144 L HA -0.019 4.413 4.340 0.153 0.000 0.207 144 L C 2.707 179.525 176.870 -0.088 0.000 1.078 144 L CA 1.550 56.318 54.840 -0.121 0.000 0.749 144 L CB -0.397 41.601 42.059 -0.102 0.000 0.901 144 L HN 0.221 nan 8.230 nan 0.000 0.433 145 R N -0.035 120.410 120.500 -0.092 0.000 2.092 145 R HA -0.114 4.318 4.340 0.153 0.000 0.231 145 R C 2.296 178.564 176.300 -0.053 0.000 1.119 145 R CA 1.103 57.165 56.100 -0.064 0.000 0.970 145 R CB -0.370 29.893 30.300 -0.061 0.000 0.864 145 R HN 0.334 nan 8.270 nan 0.000 0.440 146 L N 0.691 121.875 121.223 -0.064 0.000 2.056 146 L HA -0.206 4.226 4.340 0.153 0.000 0.207 146 L C 2.538 179.388 176.870 -0.033 0.000 1.078 146 L CA 1.434 56.248 54.840 -0.044 0.000 0.749 146 L CB -0.393 41.639 42.059 -0.046 0.000 0.901 146 L HN 0.243 nan 8.230 nan 0.000 0.433 147 Q N -0.190 119.584 119.800 -0.043 0.000 2.050 147 Q HA -0.225 4.207 4.340 0.153 0.000 0.202 147 Q C 1.830 177.818 176.000 -0.019 0.000 0.980 147 Q CA 1.701 57.488 55.803 -0.027 0.000 0.840 147 Q CB -0.090 28.629 28.738 -0.032 0.000 0.898 147 Q HN 0.449 nan 8.270 nan 0.000 0.424 148 D N 0.441 120.826 120.400 -0.026 0.000 2.144 148 D HA -0.141 4.591 4.640 0.153 0.000 0.199 148 D C 1.773 178.066 176.300 -0.012 0.000 0.984 148 D CA 0.653 54.642 54.000 -0.019 0.000 0.834 148 D CB -0.133 40.653 40.800 -0.024 0.000 0.955 148 D HN 0.104 nan 8.370 nan 0.000 0.465 149 L N 0.699 121.913 121.223 -0.015 0.000 2.056 149 L HA -0.149 4.283 4.340 0.153 0.000 0.207 149 L C 2.212 179.081 176.870 -0.003 0.000 1.078 149 L CA 1.715 56.549 54.840 -0.009 0.000 0.749 149 L CB -0.514 41.538 42.059 -0.011 0.000 0.901 149 L HN -0.058 nan 8.230 nan 0.000 0.433 150 Q N -1.194 118.605 119.800 -0.002 0.000 2.084 150 Q HA -0.286 4.146 4.340 0.153 0.000 0.202 150 Q C 2.290 178.297 176.000 0.011 0.000 0.978 150 Q CA 1.882 57.688 55.803 0.004 0.000 0.844 150 Q CB -0.141 28.599 28.738 0.004 0.000 0.898 150 Q HN 0.562 nan 8.270 nan 0.000 0.426 151 Q N 0.195 120.000 119.800 0.010 0.000 2.124 151 Q HA -0.163 4.269 4.340 0.153 0.000 0.202 151 Q C 1.819 177.830 176.000 0.017 0.000 0.977 151 Q CA 1.257 57.070 55.803 0.017 0.000 0.850 151 Q CB -0.453 28.291 28.738 0.010 0.000 0.901 151 Q HN 0.438 nan 8.270 nan 0.000 0.429 152 L N 0.159 121.387 121.223 0.009 0.000 2.046 152 L HA -0.032 4.400 4.340 0.153 0.000 0.208 152 L C 2.056 178.934 176.870 0.013 0.000 1.077 152 L CA 2.389 57.233 54.840 0.007 0.000 0.747 152 L CB -1.178 40.882 42.059 0.001 0.000 0.896 152 L HN 0.227 nan 8.230 nan 0.000 0.432 153 A N -0.702 122.126 122.820 0.014 0.000 1.897 153 A HA -0.104 4.308 4.320 0.153 0.000 0.215 153 A C 2.261 179.863 177.584 0.030 0.000 1.181 153 A CA 1.650 53.697 52.037 0.017 0.000 0.620 153 A CB -0.852 18.155 19.000 0.011 0.000 0.821 153 A HN 0.485 nan 8.150 nan 0.000 0.443 154 L N -0.536 120.710 121.223 0.039 0.000 2.042 154 L HA -0.262 4.170 4.340 0.153 0.000 0.210 154 L C 3.106 180.030 176.870 0.090 0.000 1.076 154 L CA 1.202 56.086 54.840 0.072 0.000 0.749 154 L CB -0.541 41.569 42.059 0.085 0.000 0.893 154 L HN 0.451 nan 8.230 nan 0.000 0.432 155 A N 0.237 123.090 122.820 0.056 0.000 1.908 155 A HA -0.172 4.239 4.320 0.153 0.000 0.218 155 A C 2.406 180.009 177.584 0.031 0.000 1.181 155 A CA 1.812 53.871 52.037 0.036 0.000 0.627 155 A CB -1.377 17.631 19.000 0.015 0.000 0.818 155 A HN 0.462 nan 8.150 nan 0.000 0.445 156 G N -0.407 108.410 108.800 0.028 0.000 2.462 156 G HA2 -0.182 3.870 3.960 0.153 0.000 0.220 156 G HA3 -0.182 3.870 3.960 0.153 0.000 0.220 156 G C 1.473 176.393 174.900 0.033 0.000 1.121 156 G CA 1.165 46.279 45.100 0.023 0.000 0.758 156 G HN 0.507 nan 8.290 nan 0.000 0.559 157 I N 0.404 121.006 120.570 0.054 0.000 2.400 157 I HA -0.075 4.187 4.170 0.153 0.000 0.248 157 I C 2.906 179.083 176.117 0.099 0.000 1.109 157 I CA 0.565 61.909 61.300 0.073 0.000 1.425 157 I CB -0.052 37.998 38.000 0.084 0.000 1.094 157 I HN 0.092 nan 8.210 nan 0.000 0.425 158 S N 1.087 116.854 115.700 0.113 0.000 2.354 158 S HA -0.212 4.350 4.470 0.153 0.000 0.219 158 S C 1.681 176.279 174.600 -0.003 0.000 1.035 158 S CA 1.713 59.945 58.200 0.054 0.000 1.037 158 S CB -0.511 62.651 63.200 -0.064 0.000 0.956 158 S HN 0.522 nan 8.310 nan 0.000 0.428 159 E N 1.734 121.926 120.200 -0.013 0.000 2.515 159 E HA 0.178 4.620 4.350 0.153 0.000 0.201 159 E C 0.741 177.338 176.600 -0.004 0.000 1.071 159 E CA 0.426 56.814 56.400 -0.019 0.000 0.880 159 E CB -0.200 29.488 29.700 -0.020 0.000 0.828 159 E HN 0.431 nan 8.360 nan 0.000 0.540 160 A N 0.000 122.826 122.820 0.011 0.000 2.254 160 A HA 0.000 4.412 4.320 0.153 0.000 0.244 160 A CA 0.000 52.045 52.037 0.013 0.000 0.836 160 A CB 0.000 19.011 19.000 0.018 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486