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 1com_1_D DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVL 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.307 176.300 0.012 0.000 1.140 2 M CA 0.000 55.306 55.300 0.011 0.000 0.988 2 M CB 0.000 32.608 32.600 0.014 0.000 1.302 3 I N -3.156 117.422 120.570 0.014 0.000 2.797 3 I HA 0.818 nan 4.170 nan 0.000 0.307 3 I C -1.502 174.630 176.117 0.026 0.000 1.033 3 I CA -1.188 60.123 61.300 0.017 0.000 1.071 3 I CB 2.704 40.712 38.000 0.014 0.000 1.255 3 I HN -0.030 8.189 8.210 0.015 0.000 0.445 4 R N 0.727 121.247 120.500 0.034 0.000 2.668 4 R HA 0.406 nan 4.340 nan 0.000 0.272 4 R C -1.284 175.053 176.300 0.060 0.000 1.019 4 R CA -1.488 54.640 56.100 0.047 0.000 0.894 4 R CB 4.552 34.881 30.300 0.049 0.000 1.228 4 R HN 0.727 9.017 8.270 0.033 0.000 0.460 5 G N 0.583 109.429 108.800 0.076 0.000 2.372 5 G HA2 0.621 nan 3.960 nan 0.000 0.283 5 G HA3 0.621 nan 3.960 nan 0.000 0.283 5 G C -1.738 173.254 174.900 0.153 0.000 1.177 5 G CA -0.970 44.181 45.100 0.086 0.000 0.842 5 G HN 0.337 8.673 8.290 0.076 0.000 0.503 6 I N 2.629 123.283 120.570 0.140 0.000 2.412 6 I HA 0.455 nan 4.170 nan 0.000 0.296 6 I C -1.022 175.197 176.117 0.169 0.000 0.987 6 I CA -0.632 60.795 61.300 0.210 0.000 1.180 6 I CB 2.101 40.152 38.000 0.085 0.000 1.340 6 I HN 0.819 9.089 8.210 0.100 0.000 0.455 7 R N 4.057 124.710 120.500 0.256 0.000 2.664 7 R HA 0.821 nan 4.340 nan 0.000 0.286 7 R C -1.103 175.136 176.300 -0.101 0.000 0.967 7 R CA -2.650 53.457 56.100 0.011 0.000 0.933 7 R CB 2.812 33.035 30.300 -0.128 0.000 1.146 7 R HN 0.531 9.193 8.270 0.652 0.000 0.468 8 G N -1.812 106.899 108.800 -0.149 0.000 2.696 8 G HA2 0.844 nan 3.960 nan 0.000 0.295 8 G HA3 0.844 nan 3.960 nan 0.000 0.295 8 G C -3.129 171.691 174.900 -0.134 0.000 1.398 8 G CA -0.497 44.461 45.100 -0.236 0.000 0.920 8 G HN 0.052 8.297 8.290 -0.075 0.000 0.492 9 A N -0.197 122.559 122.820 -0.107 0.000 2.574 9 A HA 0.974 nan 4.320 nan 0.000 0.297 9 A C -2.563 175.047 177.584 0.044 0.000 1.062 9 A CA -0.731 51.339 52.037 0.054 0.000 0.686 9 A CB 3.251 22.403 19.000 0.253 0.000 1.285 9 A HN 0.059 8.081 8.150 -0.212 0.000 0.403 10 T N -0.367 114.208 114.554 0.036 0.000 2.769 10 T HA 0.540 nan 4.350 nan 0.000 0.306 10 T C -2.643 172.068 174.700 0.017 0.000 1.400 10 T CA -0.730 61.383 62.100 0.022 0.000 1.007 10 T CB 2.946 71.811 68.868 -0.005 0.000 1.392 10 T HN 0.152 8.412 8.240 0.033 0.000 0.500 11 T N -2.256 112.305 114.554 0.010 0.000 2.906 11 T HA 0.808 nan 4.350 nan 0.000 0.295 11 T C -1.305 173.393 174.700 -0.003 0.000 1.061 11 T CA -2.154 59.949 62.100 0.004 0.000 1.000 11 T CB 2.545 71.418 68.868 0.008 0.000 1.103 11 T HN -0.233 8.012 8.240 0.008 0.000 0.486 12 V N -4.590 115.319 119.914 -0.009 0.000 3.177 12 V HA 0.727 nan 4.120 nan 0.000 0.319 12 V C -0.942 175.147 176.094 -0.008 0.000 1.125 12 V CA -3.417 58.877 62.300 -0.010 0.000 1.029 12 V CB 2.128 33.942 31.823 -0.015 0.000 1.119 12 V HN 0.379 8.562 8.190 -0.011 0.000 0.452 13 E N 0.599 120.795 120.200 -0.007 0.000 2.307 13 E HA 0.062 nan 4.350 nan 0.000 0.195 13 E C -0.244 176.353 176.600 -0.005 0.000 0.975 13 E CA 0.835 57.231 56.400 -0.005 0.000 0.878 13 E CB 1.069 30.767 29.700 -0.004 0.000 0.845 13 E HN 0.196 8.822 8.360 -0.008 -0.271 0.488 14 R N -2.717 117.779 120.500 -0.006 0.000 2.725 14 R HA 0.267 nan 4.340 nan 0.000 0.277 14 R C -2.094 174.202 176.300 -0.007 0.000 0.987 14 R CA -1.206 54.891 56.100 -0.005 0.000 0.901 14 R CB 3.057 33.355 30.300 -0.004 0.000 1.207 14 R HN -0.630 7.636 8.270 -0.008 0.000 0.463 15 D N 2.077 122.475 120.400 -0.003 0.000 2.453 15 D HA -0.005 nan 4.640 nan 0.000 0.223 15 D C -1.408 174.890 176.300 -0.004 0.000 1.183 15 D CA 0.281 54.278 54.000 -0.005 0.000 0.933 15 D CB -0.557 40.249 40.800 0.011 0.000 1.038 15 D HN -0.044 8.327 8.370 0.002 0.000 0.513 16 T N 3.912 118.461 114.554 -0.010 0.000 2.883 16 T HA 0.191 nan 4.350 nan 0.000 0.301 16 T C -0.239 174.454 174.700 -0.013 0.000 1.158 16 T CA -1.577 60.517 62.100 -0.009 0.000 1.007 16 T CB 2.143 71.007 68.868 -0.007 0.000 1.186 16 T HN -0.638 7.594 8.240 -0.014 0.000 0.499 17 E N 4.604 124.797 120.200 -0.011 0.000 2.031 17 E HA -0.340 nan 4.350 nan 0.000 0.193 17 E C 1.077 177.673 176.600 -0.008 0.000 0.994 17 E CA 4.636 61.030 56.400 -0.009 0.000 0.800 17 E CB 0.076 29.774 29.700 -0.004 0.000 0.752 17 E HN 0.525 8.879 8.360 -0.009 0.000 0.447 18 E N -1.680 118.515 120.200 -0.007 0.000 2.048 18 E HA -0.413 nan 4.350 nan 0.000 0.202 18 E C 2.216 178.809 176.600 -0.011 0.000 1.021 18 E CA 3.863 60.258 56.400 -0.008 0.000 0.825 18 E CB -0.447 29.248 29.700 -0.007 0.000 0.756 18 E HN 0.034 8.390 8.360 -0.006 0.000 0.454 19 E N -1.418 118.776 120.200 -0.011 0.000 2.107 19 E HA -0.209 nan 4.350 nan 0.000 0.191 19 E C 2.368 178.959 176.600 -0.015 0.000 0.982 19 E CA 2.410 58.802 56.400 -0.013 0.000 0.809 19 E CB -0.540 29.154 29.700 -0.011 0.000 0.756 19 E HN -0.153 8.201 8.360 -0.010 0.000 0.459 20 I N 0.372 120.933 120.570 -0.016 0.000 2.202 20 I HA -0.477 nan 4.170 nan 0.000 0.242 20 I C 1.987 178.095 176.117 -0.015 0.000 1.091 20 I CA 4.219 65.508 61.300 -0.017 0.000 1.368 20 I CB 0.013 38.001 38.000 -0.020 0.000 1.058 20 I HN -0.181 8.020 8.210 -0.015 0.000 0.410 21 L N -1.610 119.606 121.223 -0.012 0.000 2.056 21 L HA -0.449 nan 4.340 nan 0.000 0.207 21 L C 2.132 178.987 176.870 -0.025 0.000 1.078 21 L CA 3.418 58.249 54.840 -0.014 0.000 0.749 21 L CB -0.750 41.304 42.059 -0.008 0.000 0.901 21 L HN 0.399 8.623 8.230 -0.010 0.000 0.433 22 Q N -0.351 119.435 119.800 -0.023 0.000 2.046 22 Q HA -0.339 nan 4.340 nan 0.000 0.200 22 Q C 2.360 178.340 176.000 -0.032 0.000 0.975 22 Q CA 3.583 59.370 55.803 -0.028 0.000 0.836 22 Q CB -0.169 28.556 28.738 -0.022 0.000 0.896 22 Q HN 0.227 8.486 8.270 -0.019 0.000 0.428 23 K N -1.900 118.484 120.400 -0.027 0.000 2.209 23 K HA -0.237 nan 4.320 nan 0.000 0.204 23 K C 2.618 179.196 176.600 -0.038 0.000 1.048 23 K CA 2.636 58.906 56.287 -0.029 0.000 0.940 23 K CB -0.395 32.092 32.500 -0.021 0.000 0.729 23 K HN -0.255 7.981 8.250 -0.022 0.000 0.451 24 T N 2.788 117.319 114.554 -0.039 0.000 2.942 24 T HA -0.123 nan 4.350 nan 0.000 0.265 24 T C 1.538 176.193 174.700 -0.076 0.000 1.062 24 T CA 4.590 66.661 62.100 -0.049 0.000 1.139 24 T CB -0.559 68.287 68.868 -0.037 0.000 0.883 24 T HN -0.245 7.962 8.240 -0.032 0.014 0.468 25 K N 1.916 122.270 120.400 -0.076 0.000 2.026 25 K HA -0.456 nan 4.320 nan 0.000 0.208 25 K C 1.802 178.338 176.600 -0.107 0.000 1.048 25 K CA 3.674 59.899 56.287 -0.103 0.000 0.929 25 K CB -0.174 32.276 32.500 -0.083 0.000 0.713 25 K HN 0.032 8.246 8.250 -0.059 0.000 0.439 26 Q N -1.384 118.369 119.800 -0.078 0.000 2.050 26 Q HA -0.337 nan 4.340 nan 0.000 0.202 26 Q C 2.627 178.579 176.000 -0.081 0.000 0.980 26 Q CA 3.043 58.803 55.803 -0.071 0.000 0.840 26 Q CB -0.014 28.694 28.738 -0.050 0.000 0.898 26 Q HN -0.351 7.880 8.270 -0.065 0.000 0.424 27 L N 0.034 121.210 121.223 -0.079 0.000 2.046 27 L HA -0.301 nan 4.340 nan 0.000 0.208 27 L C 1.469 178.271 176.870 -0.114 0.000 1.077 27 L CA 3.157 57.945 54.840 -0.087 0.000 0.747 27 L CB -0.291 41.723 42.059 -0.076 0.000 0.896 27 L HN -0.406 7.782 8.230 -0.070 0.000 0.432 28 L N -2.412 118.726 121.223 -0.142 0.000 2.056 28 L HA -0.495 nan 4.340 nan 0.000 0.207 28 L C 2.115 178.860 176.870 -0.207 0.000 1.078 28 L CA 3.396 58.116 54.840 -0.201 0.000 0.749 28 L CB -0.713 41.175 42.059 -0.284 0.000 0.901 28 L HN -0.299 7.849 8.230 -0.135 0.000 0.433 29 E N -0.641 119.448 120.200 -0.184 0.000 2.085 29 E HA -0.467 nan 4.350 nan 0.000 0.194 29 E C 2.385 178.923 176.600 -0.104 0.000 0.994 29 E CA 3.555 59.869 56.400 -0.144 0.000 0.801 29 E CB -0.425 29.208 29.700 -0.111 0.000 0.743 29 E HN 0.043 8.298 8.360 -0.175 0.000 0.453 30 K N -0.564 119.778 120.400 -0.096 0.000 2.097 30 K HA -0.196 nan 4.320 nan 0.000 0.205 30 K C 2.344 178.887 176.600 -0.094 0.000 1.050 30 K CA 2.231 58.468 56.287 -0.083 0.000 0.938 30 K CB -0.474 31.981 32.500 -0.076 0.000 0.718 30 K HN -0.402 7.698 8.250 -0.101 0.089 0.442 31 I N -0.069 120.439 120.570 -0.104 0.000 2.252 31 I HA -0.492 nan 4.170 nan 0.000 0.245 31 I C 2.023 178.092 176.117 -0.080 0.000 1.102 31 I CA 4.045 65.287 61.300 -0.097 0.000 1.385 31 I CB 0.099 38.049 38.000 -0.083 0.000 1.064 31 I HN -0.452 7.612 8.210 -0.112 0.080 0.414 32 I N -0.229 120.304 120.570 -0.062 0.000 2.113 32 I HA -0.706 nan 4.170 nan 0.000 0.238 32 I C 1.490 177.580 176.117 -0.044 0.000 1.070 32 I CA 4.836 66.133 61.300 -0.004 0.000 1.332 32 I CB -0.283 37.723 38.000 0.011 0.000 1.044 32 I HN 0.077 8.232 8.210 -0.092 0.000 0.402 33 E N -0.457 119.709 120.200 -0.056 0.000 2.118 33 E HA -0.448 nan 4.350 nan 0.000 0.195 33 E C 1.583 178.096 176.600 -0.146 0.000 0.992 33 E CA 3.396 59.761 56.400 -0.058 0.000 0.804 33 E CB -0.177 29.497 29.700 -0.042 0.000 0.741 33 E HN -0.303 8.022 8.360 -0.058 0.000 0.458 34 E N -4.872 115.226 120.200 -0.171 0.000 2.285 34 E HA -0.149 nan 4.350 nan 0.000 0.194 34 E C 1.180 177.526 176.600 -0.423 0.000 0.997 34 E CA 1.606 57.866 56.400 -0.233 0.000 0.845 34 E CB 0.691 30.299 29.700 -0.154 0.000 0.782 34 E HN -0.285 7.996 8.360 -0.129 0.002 0.491 35 N N -4.353 114.119 118.700 -0.380 0.000 2.177 35 N HA 0.120 nan 4.740 nan 0.000 0.218 35 N C -0.550 174.795 175.510 -0.275 0.000 1.182 35 N CA -0.134 52.701 53.050 -0.358 0.000 0.882 35 N CB 1.167 39.567 38.487 -0.145 0.000 1.052 35 N HN -0.366 7.732 8.380 -0.244 0.135 0.519 36 H N -3.396 115.689 119.070 0.025 0.000 2.713 36 H HA -0.381 nan 4.556 nan 0.000 0.311 36 H C -1.004 174.355 175.328 0.052 0.000 1.175 36 H CA 0.834 56.903 56.048 0.035 0.000 1.143 36 H CB -3.325 26.448 29.762 0.019 0.000 1.434 36 H HN 0.354 8.382 8.280 -0.421 0.000 0.418 37 T N 2.222 116.850 114.554 0.124 0.000 2.799 37 T HA -0.058 nan 4.350 nan 0.000 0.296 37 T C -0.409 174.383 174.700 0.154 0.000 0.947 37 T CA 1.285 63.470 62.100 0.140 0.000 1.141 37 T CB 0.143 69.122 68.868 0.185 0.000 0.891 37 T HN -0.527 7.764 8.240 0.085 0.000 0.533 38 K N 6.146 126.585 120.400 0.064 0.000 2.110 38 K HA 0.464 nan 4.320 nan 0.000 0.263 38 K C 0.083 176.577 176.600 -0.178 0.000 0.975 38 K CA -3.801 52.486 56.287 -0.000 0.000 0.895 38 K CB -0.659 31.830 32.500 -0.018 0.000 1.060 38 K HN 0.128 8.405 8.250 0.044 0.000 0.448 39 P HA -0.227 nan 4.420 nan 0.000 0.215 39 P C 1.006 178.023 177.300 -0.472 0.000 1.153 39 P CA 2.549 65.132 63.100 -0.861 0.000 0.853 39 P CB 0.019 31.114 31.700 -1.008 0.000 0.788 40 E N -2.537 117.509 120.200 -0.256 0.000 2.516 40 E HA -0.172 nan 4.350 nan 0.000 0.199 40 E C 0.298 176.826 176.600 -0.120 0.000 1.069 40 E CA 1.789 58.096 56.400 -0.156 0.000 0.876 40 E CB -1.668 27.973 29.700 -0.098 0.000 0.843 40 E HN 0.502 8.733 8.360 -0.215 0.000 0.530 41 D N -0.935 119.389 120.400 -0.126 0.000 2.398 41 D HA 0.194 nan 4.640 nan 0.000 0.210 41 D C -1.394 174.862 176.300 -0.073 0.000 1.094 41 D CA 0.585 54.541 54.000 -0.075 0.000 0.839 41 D CB 1.567 42.341 40.800 -0.042 0.000 0.963 41 D HN -0.336 7.851 8.370 -0.169 0.081 0.506 42 V N 1.488 121.324 119.914 -0.129 0.000 2.406 42 V HA 0.121 nan 4.120 nan 0.000 0.272 42 V C 0.860 176.918 176.094 -0.060 0.000 1.043 42 V CA 0.875 63.124 62.300 -0.085 0.000 0.915 42 V CB 0.223 31.956 31.823 -0.150 0.000 0.988 42 V HN -0.232 7.681 8.190 -0.200 0.157 0.466 43 V N 8.458 128.361 119.914 -0.019 0.000 2.270 43 V HA -0.178 nan 4.120 nan 0.000 0.245 43 V C -0.111 175.983 176.094 0.000 0.000 1.043 43 V CA 2.675 64.969 62.300 -0.010 0.000 1.014 43 V CB 0.340 32.164 31.823 0.002 0.000 0.645 43 V HN 0.957 9.046 8.190 -0.005 0.098 0.447 44 Q N -8.332 111.481 119.800 0.021 0.000 2.776 44 Q HA 0.351 nan 4.340 nan 0.000 0.289 44 Q C -2.680 173.358 176.000 0.063 0.000 0.912 44 Q CA -0.717 55.108 55.803 0.038 0.000 0.789 44 Q CB 3.089 31.843 28.738 0.026 0.000 1.498 44 Q HN -0.796 7.491 8.270 0.028 0.000 0.408 45 M N 0.185 119.830 119.600 0.075 0.000 2.501 45 M HA 0.825 nan 4.480 nan 0.000 0.293 45 M C -2.569 173.763 176.300 0.053 0.000 1.192 45 M CA -0.887 54.463 55.300 0.082 0.000 0.886 45 M CB 4.457 37.135 32.600 0.130 0.000 1.710 45 M HN 0.485 8.815 8.290 0.067 0.000 0.457 46 L N 2.039 123.288 121.223 0.043 0.000 2.386 46 L HA 0.786 nan 4.340 nan 0.000 0.271 46 L C -2.011 174.877 176.870 0.030 0.000 0.993 46 L CA -0.990 53.869 54.840 0.031 0.000 0.819 46 L CB 3.112 45.187 42.059 0.026 0.000 1.294 46 L HN 0.846 9.103 8.230 0.045 0.000 0.414 47 L N 2.185 123.426 121.223 0.030 0.000 2.362 47 L HA 0.688 nan 4.340 nan 0.000 0.275 47 L C -1.753 175.140 176.870 0.038 0.000 0.998 47 L CA -0.940 53.918 54.840 0.031 0.000 0.820 47 L CB 3.007 45.086 42.059 0.033 0.000 1.270 47 L HN 0.291 8.540 8.230 0.031 0.000 0.415 48 S N 1.413 117.131 115.700 0.031 0.000 2.648 48 S HA 0.886 nan 4.470 nan 0.000 0.305 48 S C -1.629 172.983 174.600 0.019 0.000 1.094 48 S CA -2.031 56.187 58.200 0.030 0.000 0.983 48 S CB 2.876 66.089 63.200 0.023 0.000 1.101 48 S HN 0.716 9.040 8.310 0.024 0.000 0.514 49 A N -1.185 121.639 122.820 0.007 0.000 2.556 49 A HA 0.780 nan 4.320 nan 0.000 0.294 49 A C -1.796 175.767 177.584 -0.035 0.000 1.091 49 A CA -1.201 50.823 52.037 -0.020 0.000 0.704 49 A CB 3.471 22.445 19.000 -0.043 0.000 1.300 49 A HN -0.110 8.047 8.150 0.011 0.000 0.406 50 T N -3.143 111.382 114.554 -0.048 0.000 2.882 50 T HA 0.353 nan 4.350 nan 0.000 0.287 50 T C -1.099 173.547 174.700 -0.091 0.000 1.014 50 T CA -2.510 59.561 62.100 -0.049 0.000 1.049 50 T CB -1.187 67.660 68.868 -0.036 0.000 1.001 50 T HN -0.002 8.207 8.240 -0.051 0.000 0.525 51 P HA -0.028 nan 4.420 nan 0.000 0.242 51 P C -1.289 175.924 177.300 -0.145 0.000 1.198 51 P CA 1.399 64.442 63.100 -0.095 0.000 0.756 51 P CB -0.491 31.204 31.700 -0.008 0.000 0.911 52 D N -5.650 114.659 120.400 -0.152 0.000 2.379 52 D HA -0.078 nan 4.640 nan 0.000 0.208 52 D C -0.580 175.594 176.300 -0.210 0.000 1.065 52 D CA -0.488 53.453 54.000 -0.098 0.000 0.848 52 D CB -0.214 40.572 40.800 -0.023 0.000 0.949 52 D HN -0.697 7.485 8.370 -0.132 0.109 0.509 53 L N 0.208 121.219 121.223 -0.353 0.000 2.282 53 L HA 0.127 nan 4.340 nan 0.000 0.288 53 L C -0.347 176.199 176.870 -0.539 0.000 1.033 53 L CA -0.448 54.216 54.840 -0.294 0.000 0.807 53 L CB 1.063 43.020 42.059 -0.169 0.000 1.209 53 L HN -0.463 7.509 8.230 -0.352 0.047 0.423 54 H N 4.485 123.505 119.070 -0.084 0.000 3.680 54 H HA 0.129 nan 4.556 nan 0.000 0.260 54 H C 0.373 175.614 175.328 -0.144 0.000 1.183 54 H CA 0.392 56.367 56.048 -0.121 0.000 1.159 54 H CB 1.783 31.491 29.762 -0.089 0.000 1.567 54 H HN 0.357 9.134 8.280 -0.081 -0.545 0.648 55 A N 1.576 124.374 122.820 -0.036 0.000 1.970 55 A HA -0.026 nan 4.320 nan 0.000 0.216 55 A C -0.954 176.582 177.584 -0.079 0.000 1.170 55 A CA 1.960 53.973 52.037 -0.040 0.000 0.645 55 A CB 1.078 20.065 19.000 -0.023 0.000 0.816 55 A HN -0.291 7.977 8.150 -0.060 -0.154 0.447 56 V N -4.026 115.819 119.914 -0.114 0.000 3.242 56 V HA 0.264 nan 4.120 nan 0.000 0.298 56 V C -1.979 174.038 176.094 -0.129 0.000 1.352 56 V CA -1.726 60.512 62.300 -0.103 0.000 1.052 56 V CB 2.805 34.620 31.823 -0.012 0.000 1.101 56 V HN -0.630 7.488 8.190 -0.121 0.000 0.446 57 F N 3.100 123.049 119.950 -0.001 0.000 2.438 57 F HA 0.405 nan 4.527 nan 0.000 0.356 57 F C 0.587 176.381 175.800 -0.011 0.000 1.099 57 F CA -3.173 54.824 58.000 -0.005 0.000 1.185 57 F CB -0.566 38.435 39.000 0.002 0.000 1.115 57 F HN 0.055 8.454 8.300 0.164 0.000 0.526 58 P HA -0.357 nan 4.420 nan 0.000 0.217 58 P C 0.354 177.694 177.300 0.067 0.000 1.151 58 P CA 2.282 65.429 63.100 0.079 0.000 0.849 58 P CB -0.153 31.579 31.700 0.053 0.000 0.787 59 A N -2.959 119.911 122.820 0.084 0.000 2.186 59 A HA -0.227 nan 4.320 nan 0.000 0.219 59 A C 2.230 179.831 177.584 0.028 0.000 1.159 59 A CA 2.278 54.337 52.037 0.036 0.000 0.680 59 A CB -0.937 18.063 19.000 -0.000 0.000 0.787 59 A HN -0.348 7.855 8.150 0.132 0.026 0.467 60 K N -1.013 119.419 120.400 0.053 0.000 2.155 60 K HA -0.222 nan 4.320 nan 0.000 0.203 60 K C 1.969 178.574 176.600 0.008 0.000 1.052 60 K CA 2.306 58.617 56.287 0.039 0.000 0.948 60 K CB 0.002 32.542 32.500 0.067 0.000 0.728 60 K HN -0.520 7.706 8.250 0.089 0.077 0.448 61 A N -1.187 121.630 122.820 -0.004 0.000 1.972 61 A HA -0.137 nan 4.320 nan 0.000 0.219 61 A C 2.313 179.853 177.584 -0.073 0.000 1.169 61 A CA 2.865 54.878 52.037 -0.039 0.000 0.635 61 A CB -0.627 18.343 19.000 -0.049 0.000 0.810 61 A HN -0.097 7.942 8.150 0.010 0.117 0.446 62 V N -1.651 118.227 119.914 -0.061 0.000 2.515 62 V HA -0.343 nan 4.120 nan 0.000 0.250 62 V C 2.309 178.384 176.094 -0.031 0.000 1.058 62 V CA 3.494 65.745 62.300 -0.082 0.000 1.064 62 V CB -0.691 31.137 31.823 0.009 0.000 0.675 62 V HN -0.579 7.451 8.190 -0.029 0.143 0.461 63 R N -2.912 117.585 120.500 -0.006 0.000 2.323 63 R HA -0.118 nan 4.340 nan 0.000 0.198 63 R C 1.015 177.306 176.300 -0.014 0.000 0.988 63 R CA 1.549 57.653 56.100 0.005 0.000 1.041 63 R CB -0.657 29.643 30.300 -0.000 0.000 0.926 63 R HN -0.575 7.671 8.270 -0.008 0.020 0.476 64 E N -2.676 117.498 120.200 -0.042 0.000 2.318 64 E HA -0.102 nan 4.350 nan 0.000 0.193 64 E C 0.070 176.629 176.600 -0.069 0.000 0.998 64 E CA 0.528 56.898 56.400 -0.049 0.000 0.859 64 E CB 0.813 30.477 29.700 -0.059 0.000 0.812 64 E HN -0.456 7.678 8.360 -0.058 0.192 0.492 65 L N 0.593 121.738 121.223 -0.129 0.000 2.360 65 L HA 0.051 nan 4.340 nan 0.000 0.276 65 L C -0.195 176.685 176.870 0.016 0.000 1.121 65 L CA -0.663 54.060 54.840 -0.196 0.000 0.845 65 L CB 0.143 41.811 42.059 -0.652 0.000 1.143 65 L HN -0.528 7.500 8.230 -0.137 0.119 0.452 66 S N 5.526 121.259 115.700 0.056 0.000 3.106 66 S HA -0.365 nan 4.470 nan 0.000 0.363 66 S C 0.476 175.224 174.600 0.247 0.000 1.191 66 S CA 2.242 60.513 58.200 0.119 0.000 1.191 66 S CB -0.641 62.610 63.200 0.084 0.000 0.884 66 S HN 0.725 9.035 8.310 -0.000 0.000 0.526 67 G N 2.711 111.617 108.800 0.178 0.000 2.141 67 G HA2 -0.276 nan 3.960 nan 0.000 0.242 67 G HA3 -0.276 nan 3.960 nan 0.000 0.242 67 G C 0.214 175.179 174.900 0.108 0.000 0.982 67 G CA -0.045 45.130 45.100 0.126 0.000 0.662 67 G HN 0.424 8.780 8.290 0.110 0.000 0.527 68 W N -0.025 121.237 121.300 -0.063 0.000 3.330 68 W HA 0.149 nan 4.660 nan 0.000 0.348 68 W C 0.495 176.949 176.519 -0.108 0.000 1.205 68 W CA -0.748 56.565 57.345 -0.053 0.000 1.841 68 W CB -0.384 29.055 29.460 -0.035 0.000 1.084 68 W HN -0.467 7.926 8.180 0.418 0.037 0.665 69 Q N 0.246 119.993 119.800 -0.088 0.000 2.439 69 Q HA -0.325 nan 4.340 nan 0.000 0.211 69 Q C 0.236 175.993 176.000 -0.405 0.000 0.978 69 Q CA 2.488 58.112 55.803 -0.299 0.000 0.897 69 Q CB -1.525 26.900 28.738 -0.523 0.000 0.956 69 Q HN 0.360 8.521 8.270 -0.074 0.065 0.483 70 Y N -3.946 116.355 120.300 0.001 0.000 2.531 70 Y HA 0.129 nan 4.550 nan 0.000 0.249 70 Y C -0.427 175.451 175.900 -0.036 0.000 1.168 70 Y CA -1.667 56.419 58.100 -0.023 0.000 1.226 70 Y CB 0.566 38.998 38.460 -0.046 0.000 1.177 70 Y HN -0.477 7.679 8.280 -0.116 0.054 0.527 71 V N 3.678 123.641 119.914 0.083 0.000 2.530 71 V HA 0.190 nan 4.120 nan 0.000 0.282 71 V C -1.584 174.560 176.094 0.084 0.000 1.048 71 V CA -2.084 60.244 62.300 0.046 0.000 0.997 71 V CB -0.164 31.695 31.823 0.061 0.000 0.987 71 V HN -0.388 7.785 8.190 0.070 0.060 0.477 72 P HA 0.270 nan 4.420 nan 0.000 0.287 72 P C -1.853 175.479 177.300 0.054 0.000 1.281 72 P CA -0.282 62.848 63.100 0.051 0.000 0.781 72 P CB 0.333 32.052 31.700 0.033 0.000 0.903 73 V N -4.781 115.157 119.914 0.040 0.000 2.962 73 V HA 0.692 nan 4.120 nan 0.000 0.313 73 V C -1.294 174.797 176.094 -0.006 0.000 1.099 73 V CA -2.337 59.983 62.300 0.033 0.000 0.971 73 V CB 3.078 34.928 31.823 0.045 0.000 1.028 73 V HN 0.058 8.265 8.190 0.027 0.000 0.430 74 T N 2.566 117.115 114.554 -0.008 0.000 2.942 74 T HA 0.378 nan 4.350 nan 0.000 0.327 74 T C -1.837 172.855 174.700 -0.013 0.000 1.360 74 T CA -0.031 62.045 62.100 -0.039 0.000 1.055 74 T CB 2.299 71.145 68.868 -0.037 0.000 1.261 74 T HN 0.186 8.432 8.240 0.010 0.000 0.485 75 C N 4.251 123.539 119.300 -0.020 0.000 2.325 75 C HA 0.834 nan 4.460 nan 0.000 0.370 75 C C -0.825 174.201 174.990 0.060 0.000 1.217 75 C CA -1.673 57.375 59.018 0.050 0.000 2.254 75 C CB 1.300 29.131 27.740 0.150 0.000 2.282 75 C HN 0.360 8.539 8.230 -0.084 0.000 0.564 76 M N -2.378 117.266 119.600 0.074 0.000 2.682 76 M HA 0.386 nan 4.480 nan 0.000 0.272 76 M C -2.672 173.662 176.300 0.057 0.000 1.232 76 M CA -0.820 54.517 55.300 0.061 0.000 0.849 76 M CB 2.404 35.027 32.600 0.038 0.000 1.695 76 M HN 0.528 8.864 8.290 0.077 0.000 0.481 77 Q N 0.058 119.885 119.800 0.045 0.000 2.256 77 Q HA 0.308 nan 4.340 nan 0.000 0.257 77 Q C -1.143 174.867 176.000 0.017 0.000 0.936 77 Q CA -0.832 54.986 55.803 0.026 0.000 0.903 77 Q CB 2.251 31.004 28.738 0.024 0.000 1.263 77 Q HN -0.040 8.258 8.270 0.045 0.000 0.440 78 E N 6.541 126.746 120.200 0.008 0.000 2.373 78 E HA -0.025 nan 4.350 nan 0.000 0.263 78 E C -1.000 175.603 176.600 0.004 0.000 1.073 78 E CA -0.562 55.842 56.400 0.007 0.000 0.894 78 E CB 1.225 30.927 29.700 0.003 0.000 1.008 78 E HN 0.058 8.418 8.360 -0.000 0.000 0.420 79 M N 1.262 120.865 119.600 0.006 0.000 2.242 79 M HA 0.083 nan 4.480 nan 0.000 0.344 79 M C -0.471 175.830 176.300 0.002 0.000 1.140 79 M CA 0.032 55.335 55.300 0.005 0.000 1.160 79 M CB 0.670 33.274 32.600 0.006 0.000 1.491 79 M HN 0.003 8.296 8.290 0.006 0.000 0.459 80 D N 2.210 122.612 120.400 0.003 0.000 2.365 80 D HA 0.034 nan 4.640 nan 0.000 0.237 80 D C -0.392 175.909 176.300 0.001 0.000 1.190 80 D CA -0.189 53.812 54.000 0.002 0.000 0.867 80 D CB 0.297 41.100 40.800 0.005 0.000 1.050 80 D HN 0.042 8.415 8.370 0.005 0.000 0.491 81 V N 4.766 124.680 119.914 -0.001 0.000 2.630 81 V HA 0.148 nan 4.120 nan 0.000 0.305 81 V C 0.539 176.632 176.094 -0.002 0.000 1.046 81 V CA -0.840 61.459 62.300 -0.002 0.000 0.934 81 V CB 2.635 34.456 31.823 -0.003 0.000 1.003 81 V HN 0.121 8.310 8.190 -0.002 0.000 0.451 82 T N 6.440 120.993 114.554 -0.002 0.000 2.829 82 T HA -0.049 nan 4.350 nan 0.000 0.293 82 T C 0.884 175.582 174.700 -0.004 0.000 0.970 82 T CA 1.998 64.097 62.100 -0.003 0.000 1.168 82 T CB -0.412 68.454 68.868 -0.002 0.000 0.911 82 T HN 0.490 8.729 8.240 -0.002 0.000 0.535 83 G N 6.061 114.858 108.800 -0.004 0.000 2.148 83 G HA2 -0.300 nan 3.960 nan 0.000 0.254 83 G HA3 -0.300 nan 3.960 nan 0.000 0.254 83 G C -0.169 174.726 174.900 -0.008 0.000 0.981 83 G CA -0.346 44.750 45.100 -0.006 0.000 0.670 83 G HN 0.279 8.567 8.290 -0.003 0.000 0.528 84 G N -0.529 108.267 108.800 -0.007 0.000 2.580 84 G HA2 -0.032 nan 3.960 nan 0.000 0.278 84 G HA3 -0.032 nan 3.960 nan 0.000 0.278 84 G C -1.125 173.771 174.900 -0.007 0.000 1.212 84 G CA -0.696 44.400 45.100 -0.008 0.000 0.939 84 G HN -0.618 7.621 8.290 -0.005 0.048 0.513 85 L N -0.082 121.138 121.223 -0.006 0.000 2.360 85 L HA 0.043 nan 4.340 nan 0.000 0.276 85 L C -0.439 176.429 176.870 -0.004 0.000 1.121 85 L CA 0.164 55.002 54.840 -0.004 0.000 0.845 85 L CB 0.963 43.022 42.059 -0.000 0.000 1.143 85 L HN -0.105 8.121 8.230 -0.006 0.000 0.452 86 K N 3.914 124.311 120.400 -0.005 0.000 2.090 86 K HA 0.078 nan 4.320 nan 0.000 0.250 86 K C -0.164 176.430 176.600 -0.010 0.000 1.004 86 K CA -1.253 55.029 56.287 -0.008 0.000 0.919 86 K CB 0.422 32.919 32.500 -0.006 0.000 1.045 86 K HN -0.017 8.231 8.250 -0.004 0.000 0.471 87 K N -3.831 116.558 120.400 -0.018 0.000 2.975 87 K HA -0.483 nan 4.320 nan 0.000 0.257 87 K C -0.403 176.187 176.600 -0.017 0.000 1.005 87 K CA 0.820 57.094 56.287 -0.023 0.000 0.738 87 K CB -2.065 30.425 32.500 -0.017 0.000 1.236 87 K HN 0.116 8.768 8.250 -0.023 -0.416 0.483 88 C N -2.162 117.131 119.300 -0.012 0.000 2.369 88 C HA 0.456 nan 4.460 nan 0.000 0.358 88 C C -0.354 174.634 174.990 -0.004 0.000 1.274 88 C CA -0.979 58.039 59.018 -0.001 0.000 1.935 88 C CB 0.386 28.131 27.740 0.008 0.000 2.431 88 C HN -0.435 7.744 8.230 -0.015 0.042 0.545 89 I N 9.705 130.275 120.570 0.001 0.000 2.355 89 I HA 0.385 nan 4.170 nan 0.000 0.288 89 I C -1.824 174.298 176.117 0.008 0.000 0.999 89 I CA -0.595 60.705 61.300 -0.000 0.000 1.163 89 I CB 1.407 39.403 38.000 -0.007 0.000 1.316 89 I HN 0.935 9.148 8.210 0.005 0.000 0.454 90 R N 6.059 126.567 120.500 0.013 0.000 2.732 90 R HA 0.826 nan 4.340 nan 0.000 0.278 90 R C -2.165 174.140 176.300 0.008 0.000 0.976 90 R CA -1.576 54.535 56.100 0.018 0.000 0.963 90 R CB 3.207 33.526 30.300 0.031 0.000 1.150 90 R HN -0.082 8.195 8.270 0.012 0.000 0.478 91 V N 0.887 120.800 119.914 -0.001 0.000 2.925 91 V HA 0.881 nan 4.120 nan 0.000 0.311 91 V C -2.572 173.526 176.094 0.007 0.000 1.104 91 V CA -2.547 59.754 62.300 0.002 0.000 0.954 91 V CB 4.049 35.865 31.823 -0.012 0.000 1.022 91 V HN 0.434 8.619 8.190 -0.008 0.000 0.427 92 M N 7.779 127.392 119.600 0.021 0.000 2.067 92 M HA 0.637 nan 4.480 nan 0.000 0.286 92 M C -2.640 173.688 176.300 0.045 0.000 0.922 92 M CA -1.149 54.168 55.300 0.029 0.000 0.937 92 M CB 2.881 35.496 32.600 0.024 0.000 1.550 92 M HN 0.762 9.068 8.290 0.025 0.000 0.433 93 M N 7.742 127.378 119.600 0.060 0.000 2.238 93 M HA 0.645 nan 4.480 nan 0.000 0.350 93 M C -2.135 174.211 176.300 0.077 0.000 1.138 93 M CA -1.157 54.194 55.300 0.085 0.000 1.040 93 M CB 3.476 36.140 32.600 0.107 0.000 1.639 93 M HN 0.816 9.142 8.290 0.060 0.000 0.451 94 T N 8.512 123.106 114.554 0.067 0.000 2.758 94 T HA 0.721 nan 4.350 nan 0.000 0.285 94 T C -1.617 173.108 174.700 0.042 0.000 0.981 94 T CA -0.366 61.764 62.100 0.050 0.000 0.965 94 T CB 0.257 69.147 68.868 0.036 0.000 0.927 94 T HN 0.543 8.825 8.240 0.069 0.000 0.448 95 V N 0.688 120.625 119.914 0.039 0.000 2.962 95 V HA 0.838 nan 4.120 nan 0.000 0.313 95 V C -1.981 174.124 176.094 0.018 0.000 1.099 95 V CA -3.138 59.177 62.300 0.026 0.000 0.971 95 V CB 3.215 35.059 31.823 0.036 0.000 1.028 95 V HN 1.058 9.274 8.190 0.043 0.000 0.430 96 Q N 4.006 123.809 119.800 0.006 0.000 2.281 96 Q HA 0.092 nan 4.340 nan 0.000 0.267 96 Q C -1.011 174.995 176.000 0.011 0.000 1.053 96 Q CA 0.589 56.394 55.803 0.004 0.000 0.905 96 Q CB 0.527 29.261 28.738 -0.007 0.000 1.195 96 Q HN 0.576 8.737 8.270 -0.003 0.108 0.398 97 T N 6.933 121.496 114.554 0.015 0.000 2.886 97 T HA 0.255 nan 4.350 nan 0.000 0.330 97 T C -2.301 172.410 174.700 0.017 0.000 1.488 97 T CA -0.800 61.312 62.100 0.019 0.000 1.054 97 T CB 1.920 70.803 68.868 0.025 0.000 1.348 97 T HN 0.347 8.596 8.240 0.014 0.000 0.489 98 D N 1.513 121.923 120.400 0.017 0.000 2.479 98 D HA 0.057 nan 4.640 nan 0.000 0.218 98 D C 0.679 176.989 176.300 0.017 0.000 1.177 98 D CA -0.554 53.455 54.000 0.015 0.000 0.830 98 D CB -0.143 40.663 40.800 0.011 0.000 1.014 98 D HN 0.035 8.417 8.370 0.019 0.000 0.503 99 V N 3.482 123.409 119.914 0.021 0.000 2.540 99 V HA -0.028 nan 4.120 nan 0.000 0.297 99 V C -1.565 174.540 176.094 0.017 0.000 1.024 99 V CA -0.592 61.721 62.300 0.021 0.000 1.105 99 V CB -0.685 31.154 31.823 0.027 0.000 0.938 99 V HN -0.749 7.389 8.190 0.023 0.065 0.482 100 P HA 0.039 nan 4.420 nan 0.000 0.270 100 P C 0.264 177.577 177.300 0.022 0.000 1.223 100 P CA -0.271 62.840 63.100 0.019 0.000 0.785 100 P CB 0.903 32.614 31.700 0.018 0.000 0.923 101 Q N 1.867 121.686 119.800 0.032 0.000 2.061 101 Q HA -0.387 nan 4.340 nan 0.000 0.204 101 Q C 1.734 177.767 176.000 0.056 0.000 0.984 101 Q CA 4.153 59.985 55.803 0.049 0.000 0.846 101 Q CB -0.277 28.493 28.738 0.052 0.000 0.902 101 Q HN 0.579 8.867 8.270 0.029 0.000 0.421 102 D N -5.269 115.158 120.400 0.044 0.000 2.378 102 D HA -0.168 nan 4.640 nan 0.000 0.222 102 D C 1.086 177.402 176.300 0.026 0.000 0.980 102 D CA 1.832 55.860 54.000 0.046 0.000 0.907 102 D CB -1.252 39.570 40.800 0.037 0.000 0.899 102 D HN 0.208 8.600 8.370 0.037 0.000 0.527 103 Q N -2.160 117.644 119.800 0.007 0.000 2.247 103 Q HA 0.111 nan 4.340 nan 0.000 0.211 103 Q C -0.020 175.945 176.000 -0.059 0.000 0.861 103 Q CA -0.434 55.361 55.803 -0.013 0.000 0.949 103 Q CB 1.712 30.450 28.738 0.001 0.000 1.115 103 Q HN -0.332 7.743 8.270 0.011 0.201 0.507 104 I N -0.218 120.292 120.570 -0.100 0.000 2.692 104 I HA -0.205 nan 4.170 nan 0.000 0.284 104 I C -0.087 175.799 176.117 -0.386 0.000 1.159 104 I CA 0.200 61.369 61.300 -0.218 0.000 1.423 104 I CB 0.110 37.989 38.000 -0.201 0.000 1.380 104 I HN -0.910 7.266 8.210 -0.057 0.000 0.580 105 R N 6.350 126.643 120.500 -0.345 0.000 2.215 105 R HA 0.140 nan 4.340 nan 0.000 0.336 105 R C -1.437 174.649 176.300 -0.356 0.000 0.996 105 R CA -1.152 54.772 56.100 -0.292 0.000 0.847 105 R CB 0.711 30.910 30.300 -0.169 0.000 1.127 105 R HN 0.265 8.775 8.270 -0.266 -0.400 0.465 106 H N 2.623 121.660 119.070 -0.055 0.000 2.511 106 H HA 0.093 nan 4.556 nan 0.000 0.346 106 H C -0.469 174.659 175.328 -0.333 0.000 1.128 106 H CA 0.119 56.061 56.048 -0.176 0.000 1.342 106 H CB 1.331 31.047 29.762 -0.076 0.000 1.470 106 H HN 0.144 8.331 8.280 -0.154 0.000 0.546 107 V N 3.832 123.496 119.914 -0.417 0.000 2.459 107 V HA 0.247 nan 4.120 nan 0.000 0.295 107 V C -1.645 174.056 176.094 -0.655 0.000 1.029 107 V CA -0.589 61.485 62.300 -0.376 0.000 0.874 107 V CB 1.896 33.593 31.823 -0.210 0.000 0.985 107 V HN 0.274 8.221 8.190 -0.406 0.000 0.438 108 Y N 3.868 124.179 120.300 0.018 0.000 2.329 108 Y HA 0.538 nan 4.550 nan 0.000 0.328 108 Y C -0.820 175.081 175.900 0.001 0.000 0.992 108 Y CA -1.098 57.007 58.100 0.010 0.000 1.151 108 Y CB 1.943 40.410 38.460 0.012 0.000 1.150 108 Y HN 0.085 8.361 8.280 -0.006 0.000 0.450 109 L N 2.164 123.445 121.223 0.097 0.000 2.235 109 L HA 0.398 nan 4.340 nan 0.000 0.260 109 L C 0.067 176.966 176.870 0.049 0.000 1.025 109 L CA -1.059 53.812 54.840 0.051 0.000 0.836 109 L CB 2.964 45.027 42.059 0.007 0.000 1.395 109 L HN 0.747 8.924 8.230 0.092 0.108 0.443 110 E N -2.184 118.033 120.200 0.028 0.000 3.374 110 E HA -0.472 nan 4.350 nan 0.000 0.375 110 E C 1.788 178.403 176.600 0.025 0.000 1.535 110 E CA 2.578 58.990 56.400 0.020 0.000 1.664 110 E CB -1.098 28.609 29.700 0.012 0.000 1.707 110 E HN 0.342 8.714 8.360 0.021 0.000 0.469 111 K N 0.930 121.342 120.400 0.021 0.000 2.439 111 K HA -0.132 nan 4.320 nan 0.000 0.197 111 K C 1.923 178.538 176.600 0.026 0.000 1.041 111 K CA 1.850 58.148 56.287 0.017 0.000 0.970 111 K CB -0.061 32.445 32.500 0.010 0.000 0.773 111 K HN -0.182 8.078 8.250 0.016 0.000 0.479 112 A N -0.743 122.106 122.820 0.049 0.000 2.235 112 A HA -0.006 nan 4.320 nan 0.000 0.208 112 A C 1.044 178.677 177.584 0.081 0.000 1.172 112 A CA 1.785 53.866 52.037 0.073 0.000 0.786 112 A CB -0.742 18.337 19.000 0.132 0.000 0.804 112 A HN -0.020 8.103 8.150 0.051 0.058 0.479 113 V N -7.053 112.903 119.914 0.070 0.000 3.140 113 V HA -0.154 nan 4.120 nan 0.000 0.269 113 V C 1.512 177.609 176.094 0.004 0.000 1.149 113 V CA 1.705 64.044 62.300 0.065 0.000 1.162 113 V CB -0.871 30.981 31.823 0.048 0.000 0.756 113 V HN -0.469 7.694 8.190 0.056 0.061 0.523 114 V N 1.865 121.764 119.914 -0.026 0.000 3.478 114 V HA -0.003 nan 4.120 nan 0.000 0.323 114 V C -0.778 175.243 176.094 -0.122 0.000 1.241 114 V CA 0.883 63.150 62.300 -0.055 0.000 1.274 114 V CB -1.621 30.181 31.823 -0.036 0.000 1.115 114 V HN -0.285 7.806 8.190 -0.011 0.093 0.424 115 L N 0.000 121.094 121.223 -0.215 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.579 54.840 -0.435 0.000 0.813 115 L CB 0.000 41.581 42.059 -0.796 0.000 0.961 115 L HN 0.000 8.043 8.230 -0.166 0.087 0.502