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 3eff_1_N DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRLV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGHFVRHSEK AAEEAYTRTT RALHERFDRL ERMLDDNRR 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.621 174.600 0.034 0.000 1.055 22 S CA 0.000 58.224 58.200 0.039 0.000 1.107 22 S CB 0.000 63.241 63.200 0.068 0.000 0.593 23 A N 0.244 123.084 122.820 0.033 0.000 2.586 23 A HA 0.801 5.121 4.320 -0.000 0.000 0.291 23 A C -0.848 176.733 177.584 -0.006 0.000 1.062 23 A CA -0.203 51.824 52.037 -0.018 0.000 0.666 23 A CB 0.817 19.879 19.000 0.103 0.000 1.281 23 A HN 0.858 nan 8.150 nan 0.000 0.421 24 L N 0.229 121.386 121.223 -0.110 0.000 2.920 24 L HA 0.307 4.647 4.340 -0.000 0.000 0.257 24 L C 1.308 178.210 176.870 0.053 0.000 1.150 24 L CA 1.486 56.307 54.840 -0.032 0.000 0.959 24 L CB -0.413 41.595 42.059 -0.085 0.000 1.321 24 L HN 0.928 nan 8.230 nan 0.000 0.555 25 H N -4.713 114.273 119.070 -0.140 0.000 2.592 25 H HA 0.092 4.648 4.556 -0.000 0.000 0.265 25 H C 1.223 176.641 175.328 0.151 0.000 0.955 25 H CA 0.197 56.171 56.048 -0.123 0.000 1.175 25 H CB -0.128 29.421 29.762 -0.356 0.000 1.433 25 H HN 0.443 nan 8.280 nan 0.000 0.537 26 W N 1.418 122.869 121.300 0.252 0.000 3.013 26 W HA 0.257 4.916 4.660 -0.000 0.000 0.280 26 W C 1.910 178.464 176.519 0.059 0.000 1.249 26 W CA -0.626 56.760 57.345 0.067 0.000 1.577 26 W CB 0.577 30.064 29.460 0.045 0.000 1.057 26 W HN 0.027 nan 8.180 nan 0.000 0.613 27 R N 0.136 120.825 120.500 0.314 0.000 2.161 27 R HA 0.071 4.410 4.340 -0.000 0.000 0.213 27 R C 2.198 178.580 176.300 0.137 0.000 1.055 27 R CA 1.129 57.337 56.100 0.179 0.000 0.996 27 R CB -0.169 30.209 30.300 0.130 0.000 0.901 27 R HN 0.002 nan 8.270 nan 0.000 0.456 28 A N 0.368 123.282 122.820 0.156 0.000 2.095 28 A HA 0.235 4.555 4.320 -0.000 0.000 0.212 28 A C 2.013 179.667 177.584 0.118 0.000 1.162 28 A CA 0.857 52.963 52.037 0.115 0.000 0.753 28 A CB 0.064 19.129 19.000 0.108 0.000 0.840 28 A HN 0.295 nan 8.150 nan 0.000 0.468 29 A N -0.629 122.298 122.820 0.179 0.000 1.943 29 A HA 0.351 4.670 4.320 -0.000 0.000 0.213 29 A C 2.210 179.829 177.584 0.058 0.000 1.181 29 A CA 1.308 53.429 52.037 0.141 0.000 0.653 29 A CB -0.943 18.221 19.000 0.273 0.000 0.833 29 A HN 0.602 nan 8.150 nan 0.000 0.451 30 G N -0.466 108.384 108.800 0.082 0.000 2.484 30 G HA2 0.148 4.108 3.960 -0.000 0.000 0.218 30 G HA3 0.148 4.108 3.960 -0.000 0.000 0.218 30 G C 1.570 176.475 174.900 0.008 0.000 1.130 30 G CA 1.181 46.287 45.100 0.011 0.000 0.784 30 G HN 0.660 nan 8.290 nan 0.000 0.543 31 A N 1.382 124.222 122.820 0.033 0.000 1.855 31 A HA 0.327 4.647 4.320 -0.000 0.000 0.215 31 A C 2.768 180.353 177.584 0.002 0.000 1.191 31 A CA 2.052 54.102 52.037 0.021 0.000 0.613 31 A CB -0.807 18.213 19.000 0.034 0.000 0.829 31 A HN 0.707 nan 8.150 nan 0.000 0.442 32 A N -1.233 121.585 122.820 -0.002 0.000 2.067 32 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 32 A C 2.171 179.727 177.584 -0.048 0.000 1.158 32 A CA 2.061 54.085 52.037 -0.022 0.000 0.661 32 A CB -0.910 18.075 19.000 -0.026 0.000 0.801 32 A HN 0.437 nan 8.150 nan 0.000 0.452 33 T N -0.835 113.686 114.554 -0.054 0.000 2.851 33 T HA -0.039 4.311 4.350 -0.000 0.000 0.262 33 T C 1.863 176.530 174.700 -0.056 0.000 1.043 33 T CA 1.387 63.439 62.100 -0.079 0.000 1.140 33 T CB -0.177 68.633 68.868 -0.097 0.000 0.872 33 T HN 0.159 nan 8.240 nan 0.000 0.446 34 V N 1.575 121.467 119.914 -0.036 0.000 2.379 34 V HA -0.032 4.087 4.120 -0.000 0.000 0.245 34 V C 2.356 178.439 176.094 -0.018 0.000 1.044 34 V CA 1.045 63.330 62.300 -0.025 0.000 1.036 34 V CB -0.563 31.251 31.823 -0.014 0.000 0.664 34 V HN 0.311 nan 8.190 nan 0.000 0.453 35 L N -0.222 120.992 121.223 -0.015 0.000 2.191 35 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 35 L C 2.077 178.940 176.870 -0.010 0.000 1.103 35 L CA 1.680 56.515 54.840 -0.009 0.000 0.769 35 L CB -0.574 41.481 42.059 -0.006 0.000 0.908 35 L HN 0.310 nan 8.230 nan 0.000 0.438 36 L N -1.461 119.748 121.223 -0.023 0.000 1.988 36 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 36 L C 2.374 179.237 176.870 -0.012 0.000 1.071 36 L CA 1.910 56.735 54.840 -0.025 0.000 0.744 36 L CB -0.820 41.205 42.059 -0.056 0.000 0.893 36 L HN 0.069 nan 8.230 nan 0.000 0.433 37 V N 0.289 120.193 119.914 -0.017 0.000 2.287 37 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 37 V C 2.585 178.685 176.094 0.009 0.000 1.053 37 V CA 2.324 64.621 62.300 -0.005 0.000 1.027 37 V CB -0.686 31.130 31.823 -0.013 0.000 0.646 37 V HN 0.468 nan 8.190 nan 0.000 0.447 38 I N 0.054 120.626 120.570 0.003 0.000 2.151 38 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 38 I C 2.284 178.419 176.117 0.030 0.000 1.080 38 I CA 1.609 62.913 61.300 0.007 0.000 1.339 38 I CB -0.508 37.493 38.000 0.001 0.000 1.039 38 I HN 0.185 nan 8.210 nan 0.000 0.409 39 V N 0.727 120.660 119.914 0.031 0.000 2.871 39 V HA -0.152 3.967 4.120 -0.000 0.000 0.256 39 V C 2.099 178.233 176.094 0.067 0.000 1.082 39 V CA 1.116 63.446 62.300 0.050 0.000 1.105 39 V CB -0.342 31.501 31.823 0.033 0.000 0.713 39 V HN 0.395 nan 8.190 nan 0.000 0.473 40 L N -0.791 120.461 121.223 0.049 0.000 2.554 40 L HA 0.085 4.424 4.340 -0.000 0.000 0.226 40 L C 1.819 178.751 176.870 0.103 0.000 1.137 40 L CA 0.837 55.710 54.840 0.056 0.000 0.863 40 L CB -0.117 41.958 42.059 0.027 0.000 0.985 40 L HN 0.331 nan 8.230 nan 0.000 0.451 41 L N -1.658 119.625 121.223 0.101 0.000 2.609 41 L HA 0.216 4.555 4.340 -0.000 0.000 0.230 41 L C 2.468 179.445 176.870 0.178 0.000 1.087 41 L CA 0.258 55.173 54.840 0.124 0.000 0.874 41 L CB -0.121 41.971 42.059 0.055 0.000 1.114 41 L HN 0.100 nan 8.230 nan 0.000 0.488 42 A N 0.607 123.526 122.820 0.166 0.000 1.878 42 A HA 0.074 4.394 4.320 -0.000 0.000 0.213 42 A C 2.298 180.047 177.584 0.275 0.000 1.192 42 A CA 1.300 53.470 52.037 0.222 0.000 0.619 42 A CB -1.042 18.047 19.000 0.148 0.000 0.837 42 A HN 0.322 nan 8.150 nan 0.000 0.446 43 G N -0.517 108.442 108.800 0.264 0.000 2.432 43 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 43 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 43 G C 1.506 176.646 174.900 0.399 0.000 1.135 43 G CA 1.311 46.639 45.100 0.381 0.000 0.767 43 G HN 0.481 nan 8.290 nan 0.000 0.550 44 S N -1.122 114.795 115.700 0.361 0.000 2.603 44 S HA 0.118 4.588 4.470 -0.000 0.000 0.220 44 S C 1.262 175.957 174.600 0.158 0.000 0.967 44 S CA 0.045 58.406 58.200 0.267 0.000 0.920 44 S CB -0.063 63.325 63.200 0.313 0.000 0.773 44 S HN 0.574 nan 8.310 nan 0.000 0.529 45 Y N 0.596 120.936 120.300 0.066 0.000 2.467 45 Y HA 0.419 4.969 4.550 -0.000 0.000 0.259 45 Y C 1.227 177.128 175.900 0.001 0.000 1.084 45 Y CA 0.083 58.255 58.100 0.119 0.000 1.275 45 Y CB 0.168 38.757 38.460 0.214 0.000 1.208 45 Y HN 0.109 nan 8.280 nan 0.000 0.511 46 L N -0.878 120.333 121.223 -0.020 0.000 2.349 46 L HA 0.279 4.618 4.340 -0.000 0.000 0.200 46 L C 2.282 179.058 176.870 -0.157 0.000 1.064 46 L CA 0.814 55.599 54.840 -0.092 0.000 0.821 46 L CB -0.607 41.479 42.059 0.045 0.000 1.027 46 L HN 0.095 nan 8.230 nan 0.000 0.476 47 A N -0.265 122.446 122.820 -0.183 0.000 2.239 47 A HA 0.060 4.380 4.320 -0.000 0.000 0.209 47 A C 1.971 179.286 177.584 -0.449 0.000 1.171 47 A CA 0.693 52.518 52.037 -0.352 0.000 0.768 47 A CB -0.452 18.125 19.000 -0.705 0.000 0.790 47 A HN 0.202 nan 8.150 nan 0.000 0.478 48 V N -1.162 118.480 119.914 -0.453 0.000 2.403 48 V HA -0.054 4.066 4.120 -0.000 0.000 0.239 48 V C 2.164 178.040 176.094 -0.364 0.000 1.041 48 V CA 1.271 63.256 62.300 -0.524 0.000 1.051 48 V CB -0.579 30.641 31.823 -1.005 0.000 0.704 48 V HN 0.530 nan 8.190 nan 0.000 0.472 49 L N 1.052 122.075 121.223 -0.334 0.000 2.376 49 L HA 0.148 4.488 4.340 -0.000 0.000 0.219 49 L C 2.061 178.857 176.870 -0.124 0.000 1.133 49 L CA 1.857 56.592 54.840 -0.176 0.000 0.816 49 L CB -0.634 41.337 42.059 -0.146 0.000 0.933 49 L HN 0.238 nan 8.230 nan 0.000 0.449 50 A N -1.683 121.055 122.820 -0.137 0.000 2.218 50 A HA 0.105 4.425 4.320 -0.000 0.000 0.209 50 A C 1.407 178.937 177.584 -0.090 0.000 1.168 50 A CA 0.301 52.297 52.037 -0.068 0.000 0.804 50 A CB -0.199 18.788 19.000 -0.020 0.000 0.834 50 A HN 0.360 nan 8.150 nan 0.000 0.482 51 E N 0.527 120.644 120.200 -0.139 0.000 2.651 51 E HA 0.146 4.496 4.350 -0.000 0.000 0.213 51 E C -0.599 175.937 176.600 -0.106 0.000 1.028 51 E CA 0.007 56.326 56.400 -0.134 0.000 1.183 51 E CB 0.116 29.698 29.700 -0.195 0.000 1.188 51 E HN 0.466 nan 8.360 nan 0.000 0.444 52 R N -0.257 120.194 120.500 -0.082 0.000 2.275 52 R HA 0.430 4.770 4.340 -0.000 0.000 0.326 52 R C 0.560 176.831 176.300 -0.049 0.000 0.973 52 R CA -0.096 55.967 56.100 -0.061 0.000 0.854 52 R CB 1.208 31.478 30.300 -0.050 0.000 1.156 52 R HN 0.208 nan 8.270 nan 0.000 0.487 53 G N 1.405 110.178 108.800 -0.046 0.000 2.131 53 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.201 53 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.201 53 G C -0.203 174.671 174.900 -0.043 0.000 1.000 53 G CA -0.109 44.967 45.100 -0.039 0.000 0.680 53 G HN 0.760 nan 8.290 nan 0.000 0.514 54 A N -0.070 122.721 122.820 -0.048 0.000 2.337 54 A HA 0.881 5.201 4.320 -0.000 0.000 0.329 54 A C -2.429 175.135 177.584 -0.035 0.000 1.146 54 A CA -1.714 50.295 52.037 -0.046 0.000 0.800 54 A CB 1.262 20.230 19.000 -0.053 0.000 1.220 54 A HN 0.057 nan 8.150 nan 0.000 0.472 55 P HA 0.266 nan 4.420 nan 0.000 0.259 55 P C 0.799 178.098 177.300 -0.002 0.000 1.211 55 P CA 2.012 65.104 63.100 -0.014 0.000 0.810 55 P CB 0.338 32.031 31.700 -0.010 0.000 0.815 56 G N 3.236 112.030 108.800 -0.011 0.000 2.182 56 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.248 56 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.248 56 G C 0.303 175.182 174.900 -0.036 0.000 1.042 56 G CA -0.163 44.931 45.100 -0.011 0.000 0.775 56 G HN 0.776 nan 8.290 nan 0.000 0.501 57 A N -0.181 122.609 122.820 -0.050 0.000 2.736 57 A HA 0.686 5.006 4.320 -0.000 0.000 0.335 57 A C 1.103 178.631 177.584 -0.093 0.000 1.446 57 A CA 0.253 52.245 52.037 -0.075 0.000 1.028 57 A CB 0.238 19.196 19.000 -0.071 0.000 1.154 57 A HN 0.529 nan 8.150 nan 0.000 0.507 58 Q N 0.879 120.609 119.800 -0.117 0.000 2.376 58 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 58 Q C 0.424 176.353 176.000 -0.117 0.000 0.921 58 Q CA 0.143 55.882 55.803 -0.107 0.000 0.911 58 Q CB 0.077 28.745 28.738 -0.117 0.000 1.032 58 Q HN 0.651 nan 8.270 nan 0.000 0.510 59 L N 2.729 123.855 121.223 -0.161 0.000 2.869 59 L HA -0.003 4.337 4.340 -0.000 0.000 0.240 59 L C 0.909 177.651 176.870 -0.214 0.000 1.448 59 L CA 0.686 55.401 54.840 -0.209 0.000 1.158 59 L CB -0.501 41.351 42.059 -0.345 0.000 1.497 59 L HN 0.249 nan 8.230 nan 0.000 0.447 60 I N -4.176 116.308 120.570 -0.142 0.000 3.968 60 I HA 0.240 4.410 4.170 -0.000 0.000 0.328 60 I C 0.201 176.268 176.117 -0.083 0.000 1.290 60 I CA -0.103 61.123 61.300 -0.123 0.000 1.163 60 I CB -0.029 37.928 38.000 -0.071 0.000 1.024 60 I HN 0.125 nan 8.210 nan 0.000 0.413 61 T N 0.077 114.597 114.554 -0.056 0.000 2.895 61 T HA 0.358 4.708 4.350 -0.000 0.000 0.283 61 T C 0.221 174.949 174.700 0.046 0.000 1.014 61 T CA -0.274 61.862 62.100 0.059 0.000 1.037 61 T CB 1.629 70.537 68.868 0.067 0.000 1.006 61 T HN 0.032 nan 8.240 nan 0.000 0.468 62 Y N 1.781 122.104 120.300 0.039 0.000 2.153 62 Y HA 0.073 4.623 4.550 -0.000 0.000 0.289 62 Y C -0.627 175.340 175.900 0.111 0.000 1.127 62 Y CA 0.627 58.775 58.100 0.080 0.000 1.131 62 Y CB -1.817 36.703 38.460 0.100 0.000 0.995 62 Y HN 0.535 nan 8.280 nan 0.000 0.505 63 P HA -0.183 nan 4.420 nan 0.000 0.218 63 P C 1.077 178.492 177.300 0.192 0.000 1.148 63 P CA 2.159 65.376 63.100 0.196 0.000 0.822 63 P CB -0.091 31.692 31.700 0.139 0.000 0.784 64 R N -0.716 119.879 120.500 0.159 0.000 2.127 64 R HA 0.182 4.522 4.340 -0.000 0.000 0.217 64 R C 1.990 178.442 176.300 0.254 0.000 1.074 64 R CA 1.258 57.452 56.100 0.157 0.000 0.991 64 R CB -1.181 29.162 30.300 0.071 0.000 0.895 64 R HN -0.021 nan 8.270 nan 0.000 0.450 65 A N 1.301 124.240 122.820 0.199 0.000 2.119 65 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 65 A C 1.997 179.843 177.584 0.438 0.000 1.152 65 A CA 0.364 52.555 52.037 0.257 0.000 0.708 65 A CB -0.210 18.776 19.000 -0.023 0.000 0.805 65 A HN 0.308 nan 8.150 nan 0.000 0.460 66 L N -0.732 120.696 121.223 0.342 0.000 2.027 66 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 66 L C 2.252 179.309 176.870 0.311 0.000 1.074 66 L CA 1.934 56.957 54.840 0.305 0.000 0.745 66 L CB -0.567 41.645 42.059 0.255 0.000 0.898 66 L HN 0.743 nan 8.230 nan 0.000 0.433 67 W N -0.990 120.412 121.300 0.170 0.000 2.467 67 W HA -0.238 4.422 4.660 -0.001 0.000 0.275 67 W C 2.081 178.688 176.519 0.147 0.000 1.239 67 W CA 1.031 58.455 57.345 0.131 0.000 1.266 67 W CB -0.777 28.759 29.460 0.127 0.000 1.112 67 W HN 0.491 nan 8.180 nan 0.000 0.576 68 W N 2.914 124.347 121.300 0.222 0.000 2.354 68 W HA -0.249 4.410 4.660 -0.001 0.000 0.315 68 W C 2.761 179.271 176.519 -0.014 0.000 1.206 68 W CA 3.744 61.165 57.345 0.126 0.000 1.290 68 W CB -0.805 28.741 29.460 0.145 0.000 1.152 68 W HN -0.072 nan 8.180 nan 0.000 0.489 69 S N -0.211 115.345 115.700 -0.240 0.000 2.474 69 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 69 S C 1.627 175.960 174.600 -0.445 0.000 0.997 69 S CA 1.331 59.175 58.200 -0.595 0.000 0.949 69 S CB -0.848 62.274 63.200 -0.130 0.000 0.766 69 S HN 0.167 nan 8.310 nan 0.000 0.517 70 V N 3.378 123.063 119.914 -0.382 0.000 2.273 70 V HA -0.148 3.972 4.120 -0.000 0.000 0.242 70 V C 2.864 178.635 176.094 -0.537 0.000 1.035 70 V CA 1.909 63.955 62.300 -0.422 0.000 1.013 70 V CB -0.883 30.641 31.823 -0.498 0.000 0.652 70 V HN 0.759 nan 8.190 nan 0.000 0.452 71 E N 0.098 119.893 120.200 -0.675 0.000 2.265 71 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 71 E C 1.878 178.209 176.600 -0.449 0.000 0.996 71 E CA 1.735 57.787 56.400 -0.580 0.000 0.832 71 E CB -0.495 28.912 29.700 -0.489 0.000 0.756 71 E HN 0.550 nan 8.360 nan 0.000 0.491 72 T N 0.868 115.108 114.554 -0.524 0.000 2.809 72 T HA 0.048 4.398 4.350 -0.000 0.000 0.260 72 T C 2.020 176.499 174.700 -0.368 0.000 1.039 72 T CA 1.146 62.950 62.100 -0.493 0.000 1.141 72 T CB -0.133 68.260 68.868 -0.791 0.000 0.869 72 T HN 0.393 nan 8.240 nan 0.000 0.437 73 A N 2.076 124.682 122.820 -0.356 0.000 1.841 73 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 73 A C 2.499 179.885 177.584 -0.331 0.000 1.195 73 A CA 2.053 53.937 52.037 -0.255 0.000 0.611 73 A CB -1.314 17.589 19.000 -0.161 0.000 0.835 73 A HN 0.571 nan 8.150 nan 0.000 0.443 74 T N -1.281 113.029 114.554 -0.407 0.000 3.227 74 T HA 0.093 4.443 4.350 -0.000 0.000 0.257 74 T C 0.764 175.226 174.700 -0.395 0.000 1.162 74 T CA 1.237 63.035 62.100 -0.502 0.000 1.051 74 T CB -1.783 66.803 68.868 -0.471 0.000 0.953 74 T HN 1.508 nan 8.240 nan 0.000 0.535 75 T N -1.053 113.302 114.554 -0.332 0.000 3.361 75 T HA -0.179 4.171 4.350 -0.000 0.000 0.417 75 T C 0.692 175.244 174.700 -0.248 0.000 0.769 75 T CA 0.474 62.419 62.100 -0.259 0.000 2.085 75 T CB -2.562 66.180 68.868 -0.210 0.000 1.689 75 T HN 0.359 nan 8.240 nan 0.000 0.639 76 V N 0.561 120.300 119.914 -0.291 0.000 2.908 76 V HA 0.465 4.585 4.120 -0.000 0.000 0.240 76 V C 2.347 178.319 176.094 -0.202 0.000 1.117 76 V CA 0.715 62.836 62.300 -0.298 0.000 1.133 76 V CB -0.540 30.993 31.823 -0.484 0.000 0.857 76 V HN 1.683 nan 8.190 nan 0.000 0.478 77 G N -0.125 108.571 108.800 -0.173 0.000 2.372 77 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.290 77 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.290 77 G C 0.410 175.403 174.900 0.154 0.000 0.965 77 G CA 0.897 45.990 45.100 -0.011 0.000 1.263 77 G HN 0.532 nan 8.290 nan 0.000 0.498 78 Y N -0.051 120.337 120.300 0.147 0.000 2.193 78 Y HA -0.043 4.507 4.550 -0.000 0.000 0.285 78 Y C 2.482 178.509 175.900 0.212 0.000 1.166 78 Y CA 1.027 59.241 58.100 0.191 0.000 1.181 78 Y CB 0.175 38.812 38.460 0.296 0.000 0.976 78 Y HN 1.286 nan 8.280 nan 0.000 0.520 79 G N 0.586 109.674 108.800 0.479 0.000 2.203 79 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.231 79 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.231 79 G C 0.037 175.195 174.900 0.430 0.000 1.058 79 G CA 0.417 45.853 45.100 0.560 0.000 0.781 79 G HN 0.565 nan 8.290 nan 0.000 0.496 80 D N -1.130 119.431 120.400 0.268 0.000 2.480 80 D HA 0.166 4.806 4.640 -0.000 0.000 0.243 80 D C 0.807 177.028 176.300 -0.133 0.000 1.120 80 D CA 0.084 54.099 54.000 0.025 0.000 0.835 80 D CB 0.408 41.238 40.800 0.051 0.000 1.204 80 D HN 0.469 nan 8.370 nan 0.000 0.513 81 L N 1.377 122.599 121.223 -0.002 0.000 2.491 81 L HA 0.469 4.809 4.340 -0.000 0.000 0.267 81 L C -1.615 175.394 176.870 0.231 0.000 0.971 81 L CA -1.041 53.803 54.840 0.006 0.000 0.857 81 L CB 1.522 43.722 42.059 0.235 0.000 1.226 81 L HN 0.021 nan 8.230 nan 0.000 0.408 82 Y N 2.528 122.925 120.300 0.162 0.000 2.702 82 Y HA 0.700 5.250 4.550 -0.000 0.000 0.336 82 Y C -3.139 172.731 175.900 -0.050 0.000 1.203 82 Y CA -2.570 55.626 58.100 0.159 0.000 1.072 82 Y CB 0.446 39.092 38.460 0.309 0.000 1.327 82 Y HN 0.204 nan 8.280 nan 0.000 0.456 83 P HA 0.350 nan 4.420 nan 0.000 0.275 83 P C 0.171 177.555 177.300 0.141 0.000 1.266 83 P CA 0.049 63.169 63.100 0.033 0.000 0.793 83 P CB 2.319 33.998 31.700 -0.034 0.000 1.074 84 V N -4.829 115.116 119.914 0.052 0.000 3.509 84 V HA 0.152 4.272 4.120 -0.000 0.000 0.286 84 V C 0.684 176.775 176.094 -0.005 0.000 1.618 84 V CA 0.318 62.646 62.300 0.047 0.000 1.088 84 V CB -0.526 31.327 31.823 0.049 0.000 0.909 84 V HN 0.649 nan 8.190 nan 0.000 0.429 85 T N -1.494 113.046 114.554 -0.023 0.000 2.849 85 T HA 0.589 4.939 4.350 -0.000 0.000 0.276 85 T C 0.801 175.465 174.700 -0.059 0.000 0.971 85 T CA 0.304 62.365 62.100 -0.065 0.000 0.949 85 T CB 2.164 70.989 68.868 -0.071 0.000 1.093 85 T HN 0.180 nan 8.240 nan 0.000 0.545 86 L N -1.163 119.958 121.223 -0.169 0.000 2.202 86 L HA 0.394 4.734 4.340 -0.000 0.000 0.205 86 L C 2.009 178.974 176.870 0.158 0.000 1.083 86 L CA 0.830 55.566 54.840 -0.173 0.000 0.790 86 L CB -0.726 40.998 42.059 -0.559 0.000 0.942 86 L HN 0.804 nan 8.230 nan 0.000 0.452 87 W N -1.175 120.123 121.300 -0.003 0.000 2.640 87 W HA 0.158 4.818 4.660 -0.000 0.000 0.268 87 W C 2.103 178.621 176.519 -0.003 0.000 1.263 87 W CA 0.137 57.481 57.345 -0.001 0.000 1.344 87 W CB -0.106 29.347 29.460 -0.012 0.000 1.093 87 W HN 0.277 nan 8.180 nan 0.000 0.603 88 G N 0.530 109.453 108.800 0.204 0.000 2.572 88 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 88 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 88 G C 1.501 176.472 174.900 0.119 0.000 1.133 88 G CA 0.206 45.353 45.100 0.079 0.000 0.791 88 G HN 0.165 nan 8.290 nan 0.000 0.538 89 R N -0.631 119.964 120.500 0.159 0.000 2.156 89 R HA 0.296 4.636 4.340 -0.000 0.000 0.207 89 R C 2.351 178.764 176.300 0.188 0.000 1.040 89 R CA -0.069 56.136 56.100 0.175 0.000 1.013 89 R CB -0.198 30.177 30.300 0.124 0.000 0.931 89 R HN 0.278 nan 8.270 nan 0.000 0.465 90 L N 0.505 121.851 121.223 0.206 0.000 2.131 90 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 90 L C 2.128 179.084 176.870 0.144 0.000 1.092 90 L CA 1.016 55.958 54.840 0.170 0.000 0.759 90 L CB -0.331 41.837 42.059 0.182 0.000 0.903 90 L HN 0.020 nan 8.230 nan 0.000 0.435 91 V N -0.338 119.682 119.914 0.177 0.000 2.719 91 V HA -0.145 3.975 4.120 -0.000 0.000 0.252 91 V C 2.629 178.894 176.094 0.286 0.000 1.065 91 V CA 1.424 63.842 62.300 0.197 0.000 1.086 91 V CB -0.567 31.374 31.823 0.197 0.000 0.700 91 V HN 0.433 nan 8.190 nan 0.000 0.467 92 A N 0.173 123.208 122.820 0.358 0.000 1.872 92 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 92 A C 2.325 179.982 177.584 0.121 0.000 1.187 92 A CA 1.794 54.070 52.037 0.398 0.000 0.614 92 A CB -0.581 18.750 19.000 0.551 0.000 0.826 92 A HN 0.327 nan 8.150 nan 0.000 0.442 93 V N -0.113 119.866 119.914 0.109 0.000 2.515 93 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 93 V C 2.442 178.550 176.094 0.023 0.000 1.058 93 V CA 1.767 64.094 62.300 0.045 0.000 1.064 93 V CB -0.660 31.194 31.823 0.052 0.000 0.675 93 V HN 0.352 nan 8.190 nan 0.000 0.461 94 V N -0.353 119.589 119.914 0.046 0.000 2.626 94 V HA -0.135 3.984 4.120 -0.000 0.000 0.252 94 V C 2.242 178.340 176.094 0.006 0.000 1.067 94 V CA 1.428 63.747 62.300 0.031 0.000 1.081 94 V CB -0.047 31.806 31.823 0.050 0.000 0.686 94 V HN 0.456 nan 8.190 nan 0.000 0.468 95 V N -0.730 119.174 119.914 -0.017 0.000 2.951 95 V HA -0.114 4.006 4.120 -0.000 0.000 0.255 95 V C 2.127 178.146 176.094 -0.125 0.000 1.088 95 V CA 1.275 63.523 62.300 -0.086 0.000 1.109 95 V CB -0.332 31.372 31.823 -0.198 0.000 0.724 95 V HN 0.453 nan 8.190 nan 0.000 0.471 96 M N -0.363 119.170 119.600 -0.113 0.000 2.098 96 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 96 M C 2.236 178.490 176.300 -0.076 0.000 1.072 96 M CA 1.645 56.874 55.300 -0.119 0.000 1.133 96 M CB -0.588 31.956 32.600 -0.093 0.000 1.344 96 M HN 0.195 nan 8.290 nan 0.000 0.414 97 V N 0.726 120.614 119.914 -0.043 0.000 2.343 97 V HA -0.226 3.893 4.120 -0.000 0.000 0.247 97 V C 2.706 178.795 176.094 -0.008 0.000 1.051 97 V CA 1.917 64.204 62.300 -0.022 0.000 1.036 97 V CB -1.430 30.388 31.823 -0.009 0.000 0.654 97 V HN 0.527 nan 8.190 nan 0.000 0.451 98 A N 0.705 123.520 122.820 -0.008 0.000 1.940 98 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 98 A C 2.397 180.005 177.584 0.040 0.000 1.176 98 A CA 2.036 54.078 52.037 0.009 0.000 0.631 98 A CB -1.144 17.857 19.000 0.001 0.000 0.814 98 A HN 0.533 nan 8.150 nan 0.000 0.446 99 G N 0.102 108.920 108.800 0.030 0.000 2.414 99 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 99 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 99 G C 1.514 176.524 174.900 0.184 0.000 1.188 99 G CA 1.044 46.211 45.100 0.110 0.000 0.783 99 G HN 0.480 nan 8.290 nan 0.000 0.537 100 I N 1.004 121.598 120.570 0.040 0.000 2.264 100 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 100 I C 2.912 179.083 176.117 0.090 0.000 1.111 100 I CA 1.501 62.824 61.300 0.039 0.000 1.382 100 I CB -0.550 37.442 38.000 -0.013 0.000 1.060 100 I HN 0.102 nan 8.210 nan 0.000 0.418 101 T N -0.150 114.444 114.554 0.067 0.000 2.821 101 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 101 T C 2.087 176.810 174.700 0.039 0.000 1.046 101 T CA 1.620 63.746 62.100 0.043 0.000 1.139 101 T CB -0.109 68.772 68.868 0.021 0.000 0.871 101 T HN 0.284 nan 8.240 nan 0.000 0.454 102 S N 0.719 116.455 115.700 0.060 0.000 2.428 102 S HA 0.063 4.533 4.470 -0.000 0.000 0.230 102 S C 1.324 175.789 174.600 -0.224 0.000 1.014 102 S CA 0.807 58.958 58.200 -0.083 0.000 0.957 102 S CB -0.261 62.861 63.200 -0.130 0.000 0.784 102 S HN 0.457 nan 8.310 nan 0.000 0.499 103 F N 0.683 120.595 119.950 -0.064 0.000 2.717 103 F HA 0.334 4.861 4.527 0.000 0.000 0.295 103 F C 2.318 178.082 175.800 -0.060 0.000 1.117 103 F CA -0.017 57.941 58.000 -0.069 0.000 1.361 103 F CB -0.696 38.257 39.000 -0.078 0.000 1.112 103 F HN 0.220 nan 8.300 nan 0.000 0.594 104 G N 0.063 108.933 108.800 0.117 0.000 2.511 104 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 104 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 104 G C 1.637 176.548 174.900 0.017 0.000 1.133 104 G CA 0.405 45.536 45.100 0.052 0.000 0.792 104 G HN 0.379 nan 8.290 nan 0.000 0.539 105 L N 0.352 121.574 121.223 -0.002 0.000 2.127 105 L HA 0.107 4.447 4.340 -0.000 0.000 0.203 105 L C 2.652 179.498 176.870 -0.041 0.000 1.080 105 L CA 0.562 55.392 54.840 -0.017 0.000 0.768 105 L CB -0.012 42.031 42.059 -0.026 0.000 0.924 105 L HN 0.043 nan 8.230 nan 0.000 0.444 106 V N -0.092 119.771 119.914 -0.084 0.000 2.720 106 V HA -0.221 3.899 4.120 -0.000 0.000 0.256 106 V C 2.382 178.423 176.094 -0.087 0.000 1.082 106 V CA 2.055 64.281 62.300 -0.123 0.000 1.101 106 V CB -0.757 30.946 31.823 -0.200 0.000 0.693 106 V HN 0.523 nan 8.190 nan 0.000 0.479 107 T N 0.293 114.822 114.554 -0.043 0.000 2.852 107 T HA 0.042 4.392 4.350 -0.000 0.000 0.256 107 T C 2.029 176.712 174.700 -0.028 0.000 1.038 107 T CA 1.242 63.319 62.100 -0.037 0.000 1.141 107 T CB -0.243 68.617 68.868 -0.013 0.000 0.869 107 T HN 0.530 nan 8.240 nan 0.000 0.439 108 A N 1.086 123.903 122.820 -0.005 0.000 2.119 108 A HA 0.379 4.699 4.320 -0.000 0.000 0.217 108 A C 2.372 179.986 177.584 0.050 0.000 1.153 108 A CA 1.347 53.396 52.037 0.020 0.000 0.692 108 A CB -0.624 18.391 19.000 0.024 0.000 0.799 108 A HN 0.473 nan 8.150 nan 0.000 0.458 109 A N -0.600 122.238 122.820 0.029 0.000 2.072 109 A HA 0.254 4.574 4.320 -0.000 0.000 0.216 109 A C 1.930 179.554 177.584 0.068 0.000 1.156 109 A CA 0.672 52.746 52.037 0.061 0.000 0.701 109 A CB -0.314 18.667 19.000 -0.032 0.000 0.816 109 A HN 0.437 nan 8.150 nan 0.000 0.458 110 L N -1.035 120.190 121.223 0.003 0.000 2.240 110 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 110 L C 2.928 179.869 176.870 0.119 0.000 1.106 110 L CA 0.836 55.683 54.840 0.013 0.000 0.793 110 L CB -0.378 41.597 42.059 -0.140 0.000 0.927 110 L HN 0.431 nan 8.230 nan 0.000 0.446 111 A N -0.643 122.230 122.820 0.089 0.000 1.855 111 A HA -0.184 4.136 4.320 -0.000 0.000 0.213 111 A C 2.390 180.110 177.584 0.226 0.000 1.195 111 A CA 1.965 54.072 52.037 0.117 0.000 0.610 111 A CB -0.863 18.170 19.000 0.056 0.000 0.837 111 A HN 0.286 nan 8.150 nan 0.000 0.444 112 T N -2.353 112.338 114.554 0.228 0.000 2.881 112 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 112 T C 1.439 176.317 174.700 0.297 0.000 1.068 112 T CA 1.674 63.910 62.100 0.228 0.000 1.131 112 T CB -0.370 68.628 68.868 0.218 0.000 0.871 112 T HN 0.596 nan 8.240 nan 0.000 0.479 113 W N -0.300 121.097 121.300 0.160 0.000 2.523 113 W HA 0.315 4.974 4.660 -0.000 0.000 0.278 113 W C 1.588 178.226 176.519 0.197 0.000 1.236 113 W CA -0.212 57.239 57.345 0.177 0.000 1.306 113 W CB -0.376 29.219 29.460 0.225 0.000 1.101 113 W HN 0.273 nan 8.180 nan 0.000 0.577 114 F N -1.413 118.670 119.950 0.223 0.000 2.473 114 F HA -0.016 4.511 4.527 -0.000 0.000 0.294 114 F C 2.002 177.843 175.800 0.068 0.000 1.103 114 F CA 0.770 58.846 58.000 0.128 0.000 1.442 114 F CB -0.809 38.255 39.000 0.108 0.000 1.097 114 F HN -0.378 nan 8.300 nan 0.000 0.547 115 V N -1.105 118.951 119.914 0.238 0.000 3.052 115 V HA 0.035 4.154 4.120 -0.000 0.000 0.254 115 V C 2.438 178.566 176.094 0.056 0.000 1.100 115 V CA 1.511 63.885 62.300 0.123 0.000 1.112 115 V CB -0.902 30.985 31.823 0.106 0.000 0.738 115 V HN 0.376 nan 8.190 nan 0.000 0.469 116 G N 0.372 109.198 108.800 0.043 0.000 2.494 116 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 116 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 116 G C 1.621 176.477 174.900 -0.073 0.000 1.140 116 G CA 0.534 45.614 45.100 -0.033 0.000 0.801 116 G HN 0.444 nan 8.290 nan 0.000 0.536 117 R N 1.006 121.460 120.500 -0.076 0.000 2.148 117 R HA 0.067 4.407 4.340 -0.000 0.000 0.223 117 R C 2.098 178.360 176.300 -0.062 0.000 1.088 117 R CA 1.381 57.417 56.100 -0.105 0.000 0.985 117 R CB -0.345 29.865 30.300 -0.150 0.000 0.880 117 R HN 0.409 nan 8.270 nan 0.000 0.451 118 E N -0.212 119.969 120.200 -0.033 0.000 2.208 118 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 118 E C 1.636 178.228 176.600 -0.013 0.000 0.988 118 E CA 0.559 56.949 56.400 -0.017 0.000 0.828 118 E CB 0.123 29.822 29.700 -0.002 0.000 0.763 118 E HN 0.392 nan 8.360 nan 0.000 0.478 119 Q N 0.406 120.196 119.800 -0.017 0.000 2.297 119 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 119 Q C 1.748 177.747 176.000 -0.000 0.000 0.962 119 Q CA 0.904 56.700 55.803 -0.012 0.000 0.879 119 Q CB 0.199 28.924 28.738 -0.021 0.000 0.947 119 Q HN 0.199 nan 8.270 nan 0.000 0.462 120 E N 0.768 120.962 120.200 -0.010 0.000 2.086 120 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 120 E C 1.712 178.348 176.600 0.059 0.000 0.975 120 E CA 0.854 57.258 56.400 0.005 0.000 0.813 120 E CB 0.198 29.879 29.700 -0.031 0.000 0.768 120 E HN 0.012 nan 8.360 nan 0.000 0.457 121 R N -0.515 120.010 120.500 0.042 0.000 2.193 121 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 121 R C 2.373 178.755 176.300 0.136 0.000 1.055 121 R CA 1.306 57.447 56.100 0.067 0.000 0.995 121 R CB -0.508 29.800 30.300 0.014 0.000 0.893 121 R HN 0.227 nan 8.270 nan 0.000 0.459 122 R N 0.447 121.003 120.500 0.094 0.000 2.210 122 R HA 0.123 4.463 4.340 -0.000 0.000 0.203 122 R C 2.129 178.523 176.300 0.157 0.000 1.010 122 R CA 1.045 57.203 56.100 0.096 0.000 1.008 122 R CB -1.081 29.210 30.300 -0.015 0.000 0.923 122 R HN 0.369 nan 8.270 nan 0.000 0.469 123 G N -1.084 107.790 108.800 0.123 0.000 2.494 123 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.216 123 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.216 123 G C 1.499 176.479 174.900 0.134 0.000 1.140 123 G CA 0.712 45.871 45.100 0.099 0.000 0.801 123 G HN 0.614 nan 8.290 nan 0.000 0.536 124 H N -0.279 118.842 119.070 0.084 0.000 2.470 124 H HA 0.056 4.612 4.556 -0.000 0.000 0.289 124 H C 1.835 177.233 175.328 0.116 0.000 1.033 124 H CA 0.445 56.537 56.048 0.074 0.000 1.331 124 H CB -0.111 29.686 29.762 0.058 0.000 1.414 124 H HN 0.305 nan 8.280 nan 0.000 0.545 125 F N 0.731 120.804 119.950 0.206 0.000 2.365 125 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 125 F C 2.073 177.932 175.800 0.099 0.000 1.090 125 F CA 0.623 58.709 58.000 0.144 0.000 1.408 125 F CB -0.126 38.913 39.000 0.065 0.000 1.060 125 F HN -0.041 nan 8.300 nan 0.000 0.534 126 V N 0.467 120.546 119.914 0.276 0.000 2.719 126 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 126 V C 2.380 178.500 176.094 0.043 0.000 1.065 126 V CA 1.149 63.542 62.300 0.155 0.000 1.086 126 V CB -0.579 31.301 31.823 0.095 0.000 0.700 126 V HN 0.169 nan 8.190 nan 0.000 0.467 127 R N -0.430 120.062 120.500 -0.014 0.000 2.075 127 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 127 R C 2.220 178.466 176.300 -0.089 0.000 1.126 127 R CA 1.350 57.380 56.100 -0.116 0.000 0.963 127 R CB -1.150 28.962 30.300 -0.313 0.000 0.858 127 R HN 0.530 nan 8.270 nan 0.000 0.435 128 H N 0.259 119.246 119.070 -0.139 0.000 2.428 128 H HA 0.078 4.634 4.556 -0.000 0.000 0.296 128 H C 1.737 176.970 175.328 -0.159 0.000 1.062 128 H CA 1.528 57.482 56.048 -0.156 0.000 1.350 128 H CB 0.375 30.007 29.762 -0.215 0.000 1.403 128 H HN 0.139 nan 8.280 nan 0.000 0.533 129 S N -0.760 114.953 115.700 0.021 0.000 2.458 129 S HA -0.012 4.457 4.470 -0.000 0.000 0.223 129 S C 1.861 176.466 174.600 0.010 0.000 1.019 129 S CA 0.239 58.455 58.200 0.027 0.000 0.937 129 S CB 0.292 63.538 63.200 0.078 0.000 0.788 129 S HN 0.374 nan 8.310 nan 0.000 0.511 130 E N 1.352 121.542 120.200 -0.016 0.000 2.034 130 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 130 E C 1.748 178.298 176.600 -0.084 0.000 0.963 130 E CA 0.585 56.952 56.400 -0.054 0.000 0.831 130 E CB -0.200 29.471 29.700 -0.048 0.000 0.801 130 E HN 0.414 nan 8.360 nan 0.000 0.463 131 K N 0.604 120.951 120.400 -0.089 0.000 2.362 131 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 131 K C 1.826 178.371 176.600 -0.092 0.000 1.045 131 K CA 0.896 57.124 56.287 -0.098 0.000 0.936 131 K CB -0.052 32.379 32.500 -0.115 0.000 0.747 131 K HN 0.073 nan 8.250 nan 0.000 0.467 132 A N 1.060 123.831 122.820 -0.082 0.000 1.935 132 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 132 A C 2.284 179.867 177.584 -0.003 0.000 1.178 132 A CA 1.163 53.170 52.037 -0.050 0.000 0.640 132 A CB -0.246 18.739 19.000 -0.025 0.000 0.825 132 A HN 0.280 nan 8.150 nan 0.000 0.447 133 A N -0.249 122.547 122.820 -0.039 0.000 1.970 133 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 133 A C 1.904 179.370 177.584 -0.196 0.000 1.170 133 A CA 1.812 53.794 52.037 -0.093 0.000 0.645 133 A CB -0.293 18.552 19.000 -0.258 0.000 0.816 133 A HN 0.489 nan 8.150 nan 0.000 0.447 134 E N 0.861 120.967 120.200 -0.156 0.000 2.028 134 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 134 E C 1.786 178.383 176.600 -0.006 0.000 0.988 134 E CA 1.875 58.206 56.400 -0.115 0.000 0.799 134 E CB -0.367 29.276 29.700 -0.094 0.000 0.755 134 E HN 0.677 nan 8.360 nan 0.000 0.447 135 E N -0.078 120.121 120.200 -0.001 0.000 2.153 135 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 135 E C 1.935 178.576 176.600 0.068 0.000 0.988 135 E CA 0.933 57.345 56.400 0.020 0.000 0.811 135 E CB -0.172 29.524 29.700 -0.007 0.000 0.746 135 E HN 0.384 nan 8.360 nan 0.000 0.466 136 A N 0.688 123.584 122.820 0.126 0.000 1.855 136 A HA -0.130 4.190 4.320 -0.000 0.000 0.213 136 A C 1.690 179.406 177.584 0.221 0.000 1.195 136 A CA 0.904 53.042 52.037 0.169 0.000 0.610 136 A CB -0.690 18.439 19.000 0.214 0.000 0.837 136 A HN 0.211 nan 8.150 nan 0.000 0.444 137 Y N 0.087 120.391 120.300 0.007 0.000 2.483 137 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 137 Y C 2.594 178.504 175.900 0.016 0.000 1.143 137 Y CA 1.271 59.380 58.100 0.014 0.000 1.289 137 Y CB -0.840 37.627 38.460 0.012 0.000 0.983 137 Y HN 0.303 nan 8.280 nan 0.000 0.556 138 T N -1.134 113.521 114.554 0.168 0.000 3.069 138 T HA 0.135 4.485 4.350 -0.000 0.000 0.252 138 T C 1.788 176.525 174.700 0.061 0.000 1.053 138 T CA 0.199 62.354 62.100 0.092 0.000 0.964 138 T CB 0.054 68.955 68.868 0.055 0.000 1.005 138 T HN 0.255 nan 8.240 nan 0.000 0.532 139 R N -0.262 120.277 120.500 0.065 0.000 2.237 139 R HA 0.133 4.473 4.340 -0.000 0.000 0.195 139 R C 2.496 178.819 176.300 0.039 0.000 0.956 139 R CA 0.936 57.061 56.100 0.041 0.000 1.029 139 R CB -0.101 30.220 30.300 0.035 0.000 0.972 139 R HN 0.220 nan 8.270 nan 0.000 0.493 140 T N -0.593 113.986 114.554 0.042 0.000 2.896 140 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 140 T C 1.971 176.711 174.700 0.068 0.000 1.050 140 T CA 1.854 63.971 62.100 0.030 0.000 1.140 140 T CB -0.119 68.740 68.868 -0.015 0.000 0.877 140 T HN 0.143 nan 8.240 nan 0.000 0.457 141 T N 1.010 115.616 114.554 0.087 0.000 2.684 141 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 141 T C 2.114 176.913 174.700 0.165 0.000 1.036 141 T CA 1.530 63.714 62.100 0.140 0.000 1.148 141 T CB -0.339 68.600 68.868 0.118 0.000 0.863 141 T HN 0.523 nan 8.240 nan 0.000 0.436 142 R N 0.662 121.209 120.500 0.078 0.000 2.139 142 R HA -0.044 4.296 4.340 -0.000 0.000 0.243 142 R C 2.735 179.089 176.300 0.092 0.000 1.145 142 R CA 1.412 57.537 56.100 0.043 0.000 0.976 142 R CB -0.487 29.823 30.300 0.017 0.000 0.866 142 R HN 0.472 nan 8.270 nan 0.000 0.449 143 A N 1.749 124.624 122.820 0.092 0.000 1.843 143 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 143 A C 2.095 179.757 177.584 0.130 0.000 1.202 143 A CA 0.651 52.739 52.037 0.085 0.000 0.607 143 A CB -0.691 18.337 19.000 0.047 0.000 0.847 143 A HN 0.266 nan 8.150 nan 0.000 0.445 144 L N -0.153 121.159 121.223 0.149 0.000 2.082 144 L HA -0.354 3.986 4.340 -0.000 0.000 0.223 144 L C 2.256 179.289 176.870 0.271 0.000 1.086 144 L CA 3.206 58.158 54.840 0.186 0.000 0.793 144 L CB -1.429 40.738 42.059 0.180 0.000 0.896 144 L HN 0.599 nan 8.230 nan 0.000 0.441 145 H N -0.192 118.979 119.070 0.169 0.000 2.293 145 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 145 H C 2.245 177.671 175.328 0.162 0.000 1.082 145 H CA 1.450 57.604 56.048 0.176 0.000 1.308 145 H CB -0.183 29.627 29.762 0.081 0.000 1.375 145 H HN 0.326 nan 8.280 nan 0.000 0.495 146 E N 1.226 121.564 120.200 0.229 0.000 2.072 146 E HA -0.272 4.078 4.350 -0.000 0.000 0.218 146 E C 2.271 178.923 176.600 0.087 0.000 1.051 146 E CA 1.585 58.060 56.400 0.125 0.000 0.880 146 E CB -0.160 29.587 29.700 0.077 0.000 0.783 146 E HN 0.446 nan 8.360 nan 0.000 0.473 147 R N -0.950 119.574 120.500 0.040 0.000 2.105 147 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 147 R C 2.628 178.868 176.300 -0.099 0.000 1.135 147 R CA 1.317 57.383 56.100 -0.057 0.000 0.967 147 R CB -0.606 29.615 30.300 -0.132 0.000 0.861 147 R HN 0.231 nan 8.270 nan 0.000 0.442 148 F N 1.574 121.516 119.950 -0.013 0.000 2.075 148 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 148 F C 2.442 178.238 175.800 -0.007 0.000 1.113 148 F CA 1.499 59.481 58.000 -0.029 0.000 1.218 148 F CB -0.252 38.701 39.000 -0.078 0.000 0.984 148 F HN -0.004 nan 8.300 nan 0.000 0.472 149 D N 0.011 120.532 120.400 0.202 0.000 2.126 149 D HA -0.265 4.375 4.640 -0.000 0.000 0.190 149 D C 2.287 178.632 176.300 0.075 0.000 1.001 149 D CA 1.636 55.714 54.000 0.128 0.000 0.841 149 D CB -0.422 40.446 40.800 0.113 0.000 0.949 149 D HN 0.231 nan 8.370 nan 0.000 0.446 150 R N 0.868 121.394 120.500 0.044 0.000 2.148 150 R HA -0.188 4.152 4.340 -0.000 0.000 0.230 150 R C 2.694 178.999 176.300 0.008 0.000 1.120 150 R CA 1.566 57.674 56.100 0.013 0.000 0.902 150 R CB -1.013 29.280 30.300 -0.012 0.000 0.839 150 R HN 0.158 nan 8.270 nan 0.000 0.431 151 L N 0.667 121.880 121.223 -0.017 0.000 2.103 151 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 151 L C 2.725 179.608 176.870 0.022 0.000 1.080 151 L CA 2.050 56.880 54.840 -0.017 0.000 0.764 151 L CB -0.392 41.629 42.059 -0.063 0.000 0.890 151 L HN 0.512 nan 8.230 nan 0.000 0.435 152 E N -0.615 119.619 120.200 0.055 0.000 2.038 152 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 152 E C 2.276 178.898 176.600 0.035 0.000 1.000 152 E CA 1.489 57.924 56.400 0.059 0.000 0.803 152 E CB 0.026 29.772 29.700 0.076 0.000 0.750 152 E HN 0.416 nan 8.360 nan 0.000 0.448 153 R N 0.011 120.530 120.500 0.031 0.000 2.080 153 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 153 R C 2.523 178.831 176.300 0.013 0.000 1.137 153 R CA 1.876 57.988 56.100 0.020 0.000 0.943 153 R CB -0.401 29.910 30.300 0.018 0.000 0.846 153 R HN 0.256 nan 8.270 nan 0.000 0.431 154 M N 0.537 120.142 119.600 0.008 0.000 2.192 154 M HA -0.244 4.235 4.480 -0.000 0.000 0.256 154 M C 1.963 178.265 176.300 0.004 0.000 1.076 154 M CA 1.677 56.978 55.300 0.002 0.000 1.075 154 M CB -0.587 32.009 32.600 -0.006 0.000 1.368 154 M HN 0.143 nan 8.290 nan 0.000 0.406 155 L N -0.125 121.104 121.223 0.009 0.000 2.042 155 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 155 L C 2.048 178.924 176.870 0.010 0.000 1.130 155 L CA 1.056 55.902 54.840 0.010 0.000 0.779 155 L CB -0.818 41.250 42.059 0.015 0.000 0.918 155 L HN 0.181 nan 8.230 nan 0.000 0.450 156 D N -0.172 120.236 120.400 0.014 0.000 2.332 156 D HA -0.272 4.368 4.640 -0.000 0.000 0.209 156 D C 1.145 177.451 176.300 0.010 0.000 0.988 156 D CA 1.855 55.862 54.000 0.012 0.000 0.912 156 D CB -0.210 40.600 40.800 0.015 0.000 0.899 156 D HN 0.431 nan 8.370 nan 0.000 0.477 157 D N -0.810 119.595 120.400 0.009 0.000 2.392 157 D HA -0.045 4.595 4.640 -0.000 0.000 0.206 157 D C 1.528 177.831 176.300 0.004 0.000 1.046 157 D CA 0.189 54.193 54.000 0.007 0.000 0.865 157 D CB 0.239 41.043 40.800 0.007 0.000 0.969 157 D HN -0.043 nan 8.370 nan 0.000 0.509 158 N N -1.166 117.536 118.700 0.004 0.000 2.414 158 N HA 0.089 4.829 4.740 -0.000 0.000 0.177 158 N C 1.636 177.148 175.510 0.002 0.000 1.062 158 N CA 1.201 54.252 53.050 0.002 0.000 0.890 158 N CB 0.179 38.666 38.487 0.001 0.000 1.070 158 N HN 0.072 nan 8.380 nan 0.000 0.454 159 R N -0.081 120.421 120.500 0.004 0.000 2.040 159 R HA 0.576 4.915 4.340 -0.000 0.000 0.209 159 R C 1.614 177.917 176.300 0.004 0.000 1.281 159 R CA 1.350 57.452 56.100 0.004 0.000 1.064 159 R CB -1.263 29.039 30.300 0.004 0.000 0.950 159 R HN 0.355 nan 8.270 nan 0.000 0.462 160 R N 0.000 120.503 120.500 0.005 0.000 2.786 160 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 160 R CA 0.000 56.103 56.100 0.005 0.000 0.921 160 R CB 0.000 30.303 30.300 0.005 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535