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_L 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 0.000 174.504 174.600 -0.160 0.000 1.055 22 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 22 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 23 A N 0.827 123.489 122.820 -0.264 0.000 2.294 23 A HA 0.661 4.981 4.320 -0.000 0.000 0.316 23 A C -0.169 177.183 177.584 -0.388 0.000 1.359 23 A CA -0.571 51.165 52.037 -0.501 0.000 0.956 23 A CB -0.614 17.767 19.000 -1.031 0.000 1.155 23 A HN 0.798 nan 8.150 nan 0.000 0.544 24 L N 3.774 124.885 121.223 -0.188 0.000 2.919 24 L HA 0.113 4.453 4.340 -0.000 0.000 0.242 24 L C 1.522 178.444 176.870 0.087 0.000 1.366 24 L CA 0.689 55.522 54.840 -0.012 0.000 1.212 24 L CB -1.431 40.630 42.059 0.004 0.000 1.604 24 L HN 0.898 nan 8.230 nan 0.000 0.433 25 H N -4.704 114.328 119.070 -0.064 0.000 2.592 25 H HA 0.086 4.642 4.556 -0.000 0.000 0.265 25 H C 1.368 176.833 175.328 0.229 0.000 0.955 25 H CA -0.059 55.981 56.048 -0.013 0.000 1.175 25 H CB 0.061 29.750 29.762 -0.122 0.000 1.433 25 H HN 0.499 nan 8.280 nan 0.000 0.537 26 W N 1.476 122.973 121.300 0.329 0.000 3.013 26 W HA 0.253 4.914 4.660 0.001 0.000 0.280 26 W C 1.914 178.477 176.519 0.074 0.000 1.249 26 W CA -0.618 56.789 57.345 0.103 0.000 1.577 26 W CB 0.587 30.104 29.460 0.095 0.000 1.057 26 W HN 0.035 nan 8.180 nan 0.000 0.613 27 R N 0.179 120.879 120.500 0.333 0.000 2.127 27 R HA 0.059 4.399 4.340 -0.000 0.000 0.217 27 R C 2.211 178.596 176.300 0.141 0.000 1.074 27 R CA 1.209 57.422 56.100 0.187 0.000 0.991 27 R CB -0.250 30.133 30.300 0.138 0.000 0.895 27 R HN -0.004 nan 8.270 nan 0.000 0.450 28 A N 0.415 123.331 122.820 0.161 0.000 2.095 28 A HA 0.255 4.575 4.320 -0.000 0.000 0.212 28 A C 2.004 179.657 177.584 0.114 0.000 1.162 28 A CA 0.812 52.919 52.037 0.117 0.000 0.753 28 A CB 0.069 19.136 19.000 0.112 0.000 0.840 28 A HN 0.300 nan 8.150 nan 0.000 0.468 29 A N -0.537 122.388 122.820 0.175 0.000 1.911 29 A HA 0.344 4.663 4.320 -0.000 0.000 0.212 29 A C 2.241 179.846 177.584 0.035 0.000 1.189 29 A CA 1.330 53.443 52.037 0.126 0.000 0.639 29 A CB -1.052 18.105 19.000 0.263 0.000 0.839 29 A HN 0.607 nan 8.150 nan 0.000 0.449 30 G N -0.393 108.446 108.800 0.063 0.000 2.448 30 G HA2 0.118 4.078 3.960 -0.000 0.000 0.218 30 G HA3 0.118 4.078 3.960 -0.000 0.000 0.218 30 G C 1.597 176.492 174.900 -0.009 0.000 1.135 30 G CA 1.254 46.349 45.100 -0.009 0.000 0.784 30 G HN 0.681 nan 8.290 nan 0.000 0.543 31 A N 1.405 124.238 122.820 0.021 0.000 1.855 31 A HA 0.297 4.617 4.320 -0.000 0.000 0.215 31 A C 2.786 180.364 177.584 -0.011 0.000 1.191 31 A CA 2.124 54.168 52.037 0.012 0.000 0.613 31 A CB -0.853 18.164 19.000 0.028 0.000 0.829 31 A HN 0.746 nan 8.150 nan 0.000 0.442 32 A N -1.277 121.532 122.820 -0.017 0.000 2.070 32 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 32 A C 2.165 179.703 177.584 -0.077 0.000 1.159 32 A CA 2.099 54.112 52.037 -0.040 0.000 0.656 32 A CB -0.906 18.068 19.000 -0.044 0.000 0.800 32 A HN 0.442 nan 8.150 nan 0.000 0.453 33 T N -0.990 113.510 114.554 -0.090 0.000 2.937 33 T HA -0.014 4.336 4.350 -0.000 0.000 0.260 33 T C 1.836 176.487 174.700 -0.082 0.000 1.051 33 T CA 1.285 63.311 62.100 -0.123 0.000 1.141 33 T CB -0.103 68.678 68.868 -0.145 0.000 0.879 33 T HN 0.161 nan 8.240 nan 0.000 0.459 34 V N 1.541 121.423 119.914 -0.054 0.000 2.379 34 V HA -0.013 4.106 4.120 -0.000 0.000 0.245 34 V C 2.328 178.407 176.094 -0.026 0.000 1.044 34 V CA 1.004 63.283 62.300 -0.036 0.000 1.036 34 V CB -0.519 31.290 31.823 -0.023 0.000 0.664 34 V HN 0.313 nan 8.190 nan 0.000 0.453 35 L N -0.206 121.004 121.223 -0.022 0.000 2.191 35 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 35 L C 2.053 178.916 176.870 -0.011 0.000 1.103 35 L CA 1.657 56.490 54.840 -0.012 0.000 0.769 35 L CB -0.534 41.521 42.059 -0.008 0.000 0.908 35 L HN 0.318 nan 8.230 nan 0.000 0.438 36 L N -1.538 119.669 121.223 -0.026 0.000 2.007 36 L HA -0.096 4.243 4.340 -0.000 0.000 0.205 36 L C 2.361 179.227 176.870 -0.007 0.000 1.073 36 L CA 1.858 56.686 54.840 -0.020 0.000 0.744 36 L CB -0.830 41.194 42.059 -0.059 0.000 0.898 36 L HN 0.052 nan 8.230 nan 0.000 0.435 37 V N 0.383 120.286 119.914 -0.018 0.000 2.282 37 V HA -0.349 3.770 4.120 -0.000 0.000 0.249 37 V C 2.597 178.696 176.094 0.009 0.000 1.057 37 V CA 2.374 64.671 62.300 -0.006 0.000 1.032 37 V CB -0.697 31.115 31.823 -0.018 0.000 0.645 37 V HN 0.475 nan 8.190 nan 0.000 0.447 38 I N -0.026 120.546 120.570 0.003 0.000 2.194 38 I HA -0.236 3.934 4.170 -0.000 0.000 0.246 38 I C 2.251 178.387 176.117 0.032 0.000 1.093 38 I CA 1.491 62.796 61.300 0.008 0.000 1.355 38 I CB -0.461 37.540 38.000 0.001 0.000 1.046 38 I HN 0.186 nan 8.210 nan 0.000 0.413 39 V N 0.724 120.658 119.914 0.034 0.000 2.871 39 V HA -0.130 3.990 4.120 -0.000 0.000 0.256 39 V C 2.025 178.158 176.094 0.066 0.000 1.082 39 V CA 1.053 63.384 62.300 0.052 0.000 1.105 39 V CB -0.291 31.553 31.823 0.035 0.000 0.713 39 V HN 0.393 nan 8.190 nan 0.000 0.473 40 L N -0.795 120.457 121.223 0.048 0.000 2.591 40 L HA 0.142 4.482 4.340 -0.000 0.000 0.228 40 L C 1.698 178.627 176.870 0.099 0.000 1.133 40 L CA 0.713 55.582 54.840 0.048 0.000 0.880 40 L CB -0.059 42.013 42.059 0.020 0.000 1.033 40 L HN 0.325 nan 8.230 nan 0.000 0.450 41 L N -1.732 119.553 121.223 0.103 0.000 2.749 41 L HA 0.247 4.587 4.340 -0.000 0.000 0.242 41 L C 2.405 179.380 176.870 0.175 0.000 1.103 41 L CA 0.250 55.164 54.840 0.122 0.000 0.906 41 L CB -0.015 42.075 42.059 0.052 0.000 1.228 41 L HN 0.098 nan 8.230 nan 0.000 0.517 42 A N 0.584 123.507 122.820 0.171 0.000 1.878 42 A HA 0.093 4.412 4.320 -0.000 0.000 0.213 42 A C 2.282 180.046 177.584 0.299 0.000 1.192 42 A CA 1.289 53.465 52.037 0.232 0.000 0.619 42 A CB -1.010 18.084 19.000 0.157 0.000 0.837 42 A HN 0.316 nan 8.150 nan 0.000 0.446 43 G N -0.424 108.559 108.800 0.304 0.000 2.442 43 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 43 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 43 G C 1.499 176.708 174.900 0.515 0.000 1.141 43 G CA 1.321 46.710 45.100 0.482 0.000 0.763 43 G HN 0.479 nan 8.290 nan 0.000 0.554 44 S N -1.022 114.950 115.700 0.454 0.000 2.650 44 S HA 0.135 4.605 4.470 -0.000 0.000 0.219 44 S C 1.174 175.897 174.600 0.206 0.000 0.960 44 S CA 0.038 58.429 58.200 0.317 0.000 0.925 44 S CB -0.074 63.338 63.200 0.354 0.000 0.775 44 S HN 0.574 nan 8.310 nan 0.000 0.525 45 Y N 0.507 120.858 120.300 0.085 0.000 2.526 45 Y HA 0.413 4.962 4.550 -0.001 0.000 0.265 45 Y C 1.219 177.126 175.900 0.012 0.000 1.092 45 Y CA 0.093 58.260 58.100 0.111 0.000 1.277 45 Y CB 0.151 38.715 38.460 0.173 0.000 1.228 45 Y HN 0.117 nan 8.280 nan 0.000 0.507 46 L N -0.763 120.453 121.223 -0.010 0.000 2.286 46 L HA 0.280 4.619 4.340 -0.000 0.000 0.203 46 L C 2.227 179.002 176.870 -0.157 0.000 1.068 46 L CA 0.829 55.612 54.840 -0.094 0.000 0.811 46 L CB -0.519 41.565 42.059 0.043 0.000 0.989 46 L HN 0.119 nan 8.230 nan 0.000 0.467 47 A N -0.330 122.365 122.820 -0.208 0.000 2.235 47 A HA 0.104 4.423 4.320 -0.000 0.000 0.208 47 A C 1.919 179.214 177.584 -0.481 0.000 1.172 47 A CA 0.569 52.368 52.037 -0.397 0.000 0.786 47 A CB -0.385 18.108 19.000 -0.845 0.000 0.804 47 A HN 0.193 nan 8.150 nan 0.000 0.479 48 V N -1.189 118.448 119.914 -0.462 0.000 2.490 48 V HA -0.039 4.080 4.120 -0.000 0.000 0.238 48 V C 2.137 178.000 176.094 -0.385 0.000 1.056 48 V CA 1.180 63.157 62.300 -0.539 0.000 1.075 48 V CB -0.585 30.637 31.823 -1.002 0.000 0.746 48 V HN 0.523 nan 8.190 nan 0.000 0.479 49 L N 1.120 122.133 121.223 -0.349 0.000 2.362 49 L HA 0.142 4.482 4.340 -0.000 0.000 0.219 49 L C 2.029 178.824 176.870 -0.125 0.000 1.134 49 L CA 1.895 56.625 54.840 -0.185 0.000 0.807 49 L CB -0.624 41.342 42.059 -0.154 0.000 0.927 49 L HN 0.240 nan 8.230 nan 0.000 0.447 50 A N -1.743 120.995 122.820 -0.137 0.000 2.238 50 A HA 0.129 4.449 4.320 -0.000 0.000 0.210 50 A C 1.409 178.941 177.584 -0.087 0.000 1.179 50 A CA 0.212 52.211 52.037 -0.063 0.000 0.827 50 A CB -0.179 18.814 19.000 -0.011 0.000 0.856 50 A HN 0.352 nan 8.150 nan 0.000 0.488 51 E N 0.577 120.694 120.200 -0.138 0.000 2.499 51 E HA 0.147 4.496 4.350 -0.000 0.000 0.207 51 E C -0.589 175.948 176.600 -0.105 0.000 1.034 51 E CA 0.016 56.336 56.400 -0.133 0.000 1.098 51 E CB 0.108 29.692 29.700 -0.193 0.000 1.148 51 E HN 0.469 nan 8.360 nan 0.000 0.447 52 R N -0.311 120.140 120.500 -0.081 0.000 2.288 52 R HA 0.434 4.774 4.340 -0.000 0.000 0.326 52 R C 0.577 176.849 176.300 -0.046 0.000 0.959 52 R CA -0.090 55.974 56.100 -0.059 0.000 0.834 52 R CB 1.260 31.532 30.300 -0.047 0.000 1.157 52 R HN 0.198 nan 8.270 nan 0.000 0.470 53 G N 1.412 110.186 108.800 -0.043 0.000 2.131 53 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.201 53 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.201 53 G C -0.181 174.694 174.900 -0.041 0.000 1.000 53 G CA -0.090 44.988 45.100 -0.036 0.000 0.680 53 G HN 0.765 nan 8.290 nan 0.000 0.514 54 A N -0.002 122.791 122.820 -0.046 0.000 2.337 54 A HA 0.874 5.193 4.320 -0.000 0.000 0.329 54 A C -2.325 175.238 177.584 -0.035 0.000 1.146 54 A CA -1.671 50.340 52.037 -0.045 0.000 0.800 54 A CB 1.212 20.181 19.000 -0.051 0.000 1.220 54 A HN 0.069 nan 8.150 nan 0.000 0.472 55 P HA 0.253 nan 4.420 nan 0.000 0.261 55 P C 0.864 178.157 177.300 -0.012 0.000 1.203 55 P CA 2.018 65.107 63.100 -0.018 0.000 0.767 55 P CB 0.435 32.126 31.700 -0.014 0.000 0.785 56 G N 3.122 111.911 108.800 -0.018 0.000 2.198 56 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.257 56 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.257 56 G C 0.314 175.191 174.900 -0.039 0.000 1.042 56 G CA -0.102 44.986 45.100 -0.021 0.000 0.791 56 G HN 0.805 nan 8.290 nan 0.000 0.502 57 A N -0.292 122.499 122.820 -0.048 0.000 2.621 57 A HA 0.696 5.016 4.320 -0.000 0.000 0.329 57 A C 1.043 178.577 177.584 -0.083 0.000 1.458 57 A CA 0.202 52.197 52.037 -0.069 0.000 1.052 57 A CB 0.328 19.288 19.000 -0.067 0.000 1.142 57 A HN 0.527 nan 8.150 nan 0.000 0.523 58 Q N 1.279 121.018 119.800 -0.101 0.000 2.391 58 Q HA 0.084 4.424 4.340 -0.000 0.000 0.211 58 Q C 0.431 176.366 176.000 -0.109 0.000 0.908 58 Q CA 0.055 55.801 55.803 -0.095 0.000 0.920 58 Q CB 0.119 28.798 28.738 -0.099 0.000 1.056 58 Q HN 0.657 nan 8.270 nan 0.000 0.523 59 L N 2.794 123.927 121.223 -0.149 0.000 3.053 59 L HA 0.007 4.347 4.340 -0.000 0.000 0.244 59 L C 0.966 177.705 176.870 -0.218 0.000 1.430 59 L CA 0.662 55.380 54.840 -0.202 0.000 1.143 59 L CB -0.510 41.360 42.059 -0.315 0.000 1.539 59 L HN 0.255 nan 8.230 nan 0.000 0.442 60 I N -4.461 116.020 120.570 -0.149 0.000 3.941 60 I HA 0.213 4.383 4.170 -0.000 0.000 0.321 60 I C 0.322 176.376 176.117 -0.105 0.000 1.284 60 I CA -0.090 61.129 61.300 -0.135 0.000 1.226 60 I CB -0.128 37.828 38.000 -0.073 0.000 1.045 60 I HN 0.111 nan 8.210 nan 0.000 0.420 61 T N 0.300 114.812 114.554 -0.069 0.000 2.907 61 T HA 0.315 4.665 4.350 -0.000 0.000 0.284 61 T C 0.271 174.983 174.700 0.019 0.000 1.004 61 T CA -0.223 61.905 62.100 0.046 0.000 1.063 61 T CB 1.454 70.357 68.868 0.058 0.000 0.992 61 T HN 0.059 nan 8.240 nan 0.000 0.483 62 Y N 1.722 122.042 120.300 0.034 0.000 2.206 62 Y HA 0.100 4.650 4.550 0.000 0.000 0.292 62 Y C -0.633 175.330 175.900 0.105 0.000 1.123 62 Y CA 0.404 58.548 58.100 0.074 0.000 1.142 62 Y CB -1.773 36.742 38.460 0.091 0.000 1.006 62 Y HN 0.537 nan 8.280 nan 0.000 0.518 63 P HA -0.181 nan 4.420 nan 0.000 0.218 63 P C 1.093 178.505 177.300 0.186 0.000 1.148 63 P CA 2.127 65.341 63.100 0.191 0.000 0.822 63 P CB -0.080 31.701 31.700 0.136 0.000 0.784 64 R N -0.679 119.910 120.500 0.149 0.000 2.127 64 R HA 0.179 4.519 4.340 -0.000 0.000 0.217 64 R C 1.947 178.393 176.300 0.242 0.000 1.074 64 R CA 1.287 57.474 56.100 0.144 0.000 0.991 64 R CB -1.126 29.210 30.300 0.060 0.000 0.895 64 R HN -0.014 nan 8.270 nan 0.000 0.450 65 A N 1.222 124.157 122.820 0.192 0.000 2.169 65 A HA 0.065 4.385 4.320 -0.000 0.000 0.212 65 A C 1.967 179.821 177.584 0.449 0.000 1.153 65 A CA 0.245 52.434 52.037 0.254 0.000 0.756 65 A CB -0.172 18.795 19.000 -0.056 0.000 0.813 65 A HN 0.302 nan 8.150 nan 0.000 0.471 66 L N -0.678 120.753 121.223 0.348 0.000 2.027 66 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 66 L C 2.251 179.316 176.870 0.326 0.000 1.074 66 L CA 1.964 56.993 54.840 0.315 0.000 0.745 66 L CB -0.575 41.639 42.059 0.259 0.000 0.898 66 L HN 0.745 nan 8.230 nan 0.000 0.433 67 W N -0.968 120.437 121.300 0.174 0.000 2.467 67 W HA -0.236 4.424 4.660 0.000 0.000 0.275 67 W C 2.109 178.714 176.519 0.144 0.000 1.239 67 W CA 1.029 58.453 57.345 0.130 0.000 1.266 67 W CB -0.858 28.677 29.460 0.125 0.000 1.112 67 W HN 0.492 nan 8.180 nan 0.000 0.576 68 W N 2.955 124.419 121.300 0.274 0.000 2.335 68 W HA -0.263 4.396 4.660 -0.001 0.000 0.311 68 W C 2.775 179.307 176.519 0.021 0.000 1.213 68 W CA 3.793 61.242 57.345 0.173 0.000 1.274 68 W CB -0.789 28.770 29.460 0.165 0.000 1.148 68 W HN -0.067 nan 8.180 nan 0.000 0.498 69 S N -0.191 115.399 115.700 -0.183 0.000 2.447 69 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 69 S C 1.648 175.989 174.600 -0.433 0.000 1.006 69 S CA 1.384 59.246 58.200 -0.564 0.000 0.957 69 S CB -0.905 62.261 63.200 -0.056 0.000 0.773 69 S HN 0.174 nan 8.310 nan 0.000 0.507 70 V N 3.527 123.227 119.914 -0.357 0.000 2.255 70 V HA -0.163 3.957 4.120 -0.000 0.000 0.243 70 V C 2.856 178.631 176.094 -0.531 0.000 1.038 70 V CA 1.967 64.022 62.300 -0.408 0.000 1.008 70 V CB -0.960 30.576 31.823 -0.477 0.000 0.645 70 V HN 0.771 nan 8.190 nan 0.000 0.449 71 E N 0.136 119.938 120.200 -0.664 0.000 2.333 71 E HA -0.197 4.152 4.350 -0.000 0.000 0.198 71 E C 1.834 178.164 176.600 -0.450 0.000 1.007 71 E CA 1.726 57.781 56.400 -0.575 0.000 0.845 71 E CB -0.468 28.955 29.700 -0.462 0.000 0.766 71 E HN 0.570 nan 8.360 nan 0.000 0.507 72 T N 0.805 115.043 114.554 -0.526 0.000 2.852 72 T HA 0.084 4.434 4.350 -0.000 0.000 0.256 72 T C 2.031 176.510 174.700 -0.367 0.000 1.038 72 T CA 1.014 62.818 62.100 -0.494 0.000 1.141 72 T CB -0.134 68.272 68.868 -0.770 0.000 0.869 72 T HN 0.385 nan 8.240 nan 0.000 0.439 73 A N 2.183 124.790 122.820 -0.354 0.000 1.845 73 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 73 A C 2.486 179.859 177.584 -0.351 0.000 1.195 73 A CA 2.174 54.054 52.037 -0.262 0.000 0.616 73 A CB -1.376 17.522 19.000 -0.169 0.000 0.832 73 A HN 0.576 nan 8.150 nan 0.000 0.443 74 T N -1.316 112.980 114.554 -0.430 0.000 3.227 74 T HA 0.119 4.469 4.350 -0.000 0.000 0.257 74 T C 0.740 175.199 174.700 -0.402 0.000 1.162 74 T CA 1.219 63.006 62.100 -0.521 0.000 1.051 74 T CB -1.796 66.779 68.868 -0.489 0.000 0.953 74 T HN 1.563 nan 8.240 nan 0.000 0.535 75 T N -1.093 113.259 114.554 -0.336 0.000 3.433 75 T HA -0.178 4.171 4.350 -0.000 0.000 0.412 75 T C 0.663 175.216 174.700 -0.245 0.000 0.768 75 T CA 0.485 62.430 62.100 -0.259 0.000 2.077 75 T CB -2.542 66.201 68.868 -0.210 0.000 1.700 75 T HN 0.364 nan 8.240 nan 0.000 0.666 76 V N 0.590 120.334 119.914 -0.284 0.000 2.908 76 V HA 0.475 4.595 4.120 -0.000 0.000 0.240 76 V C 2.373 178.356 176.094 -0.185 0.000 1.117 76 V CA 0.657 62.786 62.300 -0.284 0.000 1.133 76 V CB -0.477 31.067 31.823 -0.465 0.000 0.857 76 V HN 1.683 nan 8.190 nan 0.000 0.478 77 G N -0.063 108.643 108.800 -0.157 0.000 2.386 77 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.295 77 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.295 77 G C 0.452 175.452 174.900 0.167 0.000 0.979 77 G CA 0.968 46.068 45.100 -0.001 0.000 1.193 77 G HN 0.528 nan 8.290 nan 0.000 0.508 78 Y N -0.122 120.267 120.300 0.147 0.000 2.139 78 Y HA -0.093 4.457 4.550 -0.001 0.000 0.282 78 Y C 2.512 178.538 175.900 0.209 0.000 1.179 78 Y CA 1.220 59.434 58.100 0.191 0.000 1.161 78 Y CB 0.140 38.779 38.460 0.298 0.000 0.970 78 Y HN 1.279 nan 8.280 nan 0.000 0.511 79 G N 0.173 109.264 108.800 0.484 0.000 2.215 79 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.198 79 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.198 79 G C 0.034 175.168 174.900 0.391 0.000 1.047 79 G CA 0.385 45.818 45.100 0.555 0.000 0.747 79 G HN 0.547 nan 8.290 nan 0.000 0.495 80 D N -0.971 119.564 120.400 0.225 0.000 2.473 80 D HA 0.172 4.812 4.640 -0.000 0.000 0.242 80 D C 0.838 177.039 176.300 -0.165 0.000 1.106 80 D CA 0.081 54.074 54.000 -0.012 0.000 0.854 80 D CB 0.439 41.248 40.800 0.016 0.000 1.192 80 D HN 0.456 nan 8.370 nan 0.000 0.503 81 L N 1.393 122.598 121.223 -0.030 0.000 2.446 81 L HA 0.466 4.806 4.340 -0.000 0.000 0.268 81 L C -1.603 175.416 176.870 0.248 0.000 0.975 81 L CA -1.045 53.796 54.840 0.003 0.000 0.848 81 L CB 1.466 43.658 42.059 0.223 0.000 1.225 81 L HN 0.020 nan 8.230 nan 0.000 0.410 82 Y N 2.550 122.969 120.300 0.197 0.000 2.702 82 Y HA 0.701 5.251 4.550 0.000 0.000 0.336 82 Y C -3.114 172.785 175.900 -0.001 0.000 1.203 82 Y CA -2.589 55.642 58.100 0.219 0.000 1.072 82 Y CB 0.386 39.048 38.460 0.337 0.000 1.327 82 Y HN 0.210 nan 8.280 nan 0.000 0.456 83 P HA 0.347 nan 4.420 nan 0.000 0.275 83 P C 0.185 177.578 177.300 0.154 0.000 1.266 83 P CA 0.062 63.202 63.100 0.066 0.000 0.793 83 P CB 2.276 33.977 31.700 0.001 0.000 1.074 84 V N -4.845 115.107 119.914 0.063 0.000 3.509 84 V HA 0.157 4.277 4.120 -0.000 0.000 0.286 84 V C 0.628 176.722 176.094 -0.001 0.000 1.618 84 V CA 0.330 62.661 62.300 0.052 0.000 1.088 84 V CB -0.496 31.358 31.823 0.052 0.000 0.909 84 V HN 0.657 nan 8.190 nan 0.000 0.429 85 T N -1.513 113.032 114.554 -0.016 0.000 2.862 85 T HA 0.594 4.944 4.350 -0.000 0.000 0.276 85 T C 0.782 175.450 174.700 -0.054 0.000 0.974 85 T CA 0.267 62.331 62.100 -0.060 0.000 0.966 85 T CB 2.237 71.067 68.868 -0.063 0.000 1.072 85 T HN 0.195 nan 8.240 nan 0.000 0.538 86 L N -1.049 120.073 121.223 -0.169 0.000 2.209 86 L HA 0.391 4.731 4.340 -0.000 0.000 0.207 86 L C 1.889 178.858 176.870 0.164 0.000 1.094 86 L CA 0.837 55.571 54.840 -0.178 0.000 0.790 86 L CB -0.668 41.048 42.059 -0.571 0.000 0.932 86 L HN 0.804 nan 8.230 nan 0.000 0.447 87 W N -1.389 119.909 121.300 -0.004 0.000 2.812 87 W HA 0.192 4.851 4.660 -0.001 0.000 0.263 87 W C 2.058 178.574 176.519 -0.006 0.000 1.284 87 W CA 0.103 57.446 57.345 -0.003 0.000 1.430 87 W CB -0.005 29.446 29.460 -0.015 0.000 1.088 87 W HN 0.264 nan 8.180 nan 0.000 0.623 88 G N 0.469 109.392 108.800 0.205 0.000 2.712 88 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 88 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 88 G C 1.491 176.467 174.900 0.126 0.000 1.142 88 G CA 0.149 45.298 45.100 0.083 0.000 0.789 88 G HN 0.152 nan 8.290 nan 0.000 0.535 89 R N -0.633 119.966 120.500 0.165 0.000 2.175 89 R HA 0.308 4.648 4.340 -0.000 0.000 0.202 89 R C 2.308 178.720 176.300 0.188 0.000 1.018 89 R CA -0.107 56.100 56.100 0.178 0.000 1.029 89 R CB -0.164 30.212 30.300 0.127 0.000 0.959 89 R HN 0.272 nan 8.270 nan 0.000 0.480 90 L N 0.467 121.814 121.223 0.206 0.000 2.083 90 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 90 L C 2.124 179.079 176.870 0.142 0.000 1.083 90 L CA 1.025 55.966 54.840 0.169 0.000 0.752 90 L CB -0.325 41.843 42.059 0.181 0.000 0.899 90 L HN 0.012 nan 8.230 nan 0.000 0.433 91 V N -0.304 119.712 119.914 0.171 0.000 2.667 91 V HA -0.146 3.974 4.120 -0.000 0.000 0.252 91 V C 2.586 178.848 176.094 0.279 0.000 1.065 91 V CA 1.466 63.880 62.300 0.189 0.000 1.083 91 V CB -0.546 31.387 31.823 0.183 0.000 0.692 91 V HN 0.437 nan 8.190 nan 0.000 0.468 92 A N -0.048 122.980 122.820 0.347 0.000 1.898 92 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 92 A C 2.308 179.967 177.584 0.125 0.000 1.183 92 A CA 1.498 53.770 52.037 0.390 0.000 0.622 92 A CB -0.473 18.884 19.000 0.595 0.000 0.824 92 A HN 0.314 nan 8.150 nan 0.000 0.444 93 V N -0.068 119.914 119.914 0.113 0.000 2.490 93 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 93 V C 2.467 178.579 176.094 0.029 0.000 1.061 93 V CA 1.824 64.153 62.300 0.050 0.000 1.064 93 V CB -0.633 31.224 31.823 0.056 0.000 0.670 93 V HN 0.355 nan 8.190 nan 0.000 0.461 94 V N -0.364 119.582 119.914 0.054 0.000 2.626 94 V HA -0.147 3.973 4.120 -0.000 0.000 0.252 94 V C 2.284 178.388 176.094 0.017 0.000 1.067 94 V CA 1.478 63.802 62.300 0.039 0.000 1.081 94 V CB -0.103 31.755 31.823 0.057 0.000 0.686 94 V HN 0.450 nan 8.190 nan 0.000 0.468 95 V N -0.630 119.285 119.914 0.002 0.000 2.788 95 V HA -0.162 3.957 4.120 -0.000 0.000 0.251 95 V C 2.177 178.206 176.094 -0.108 0.000 1.068 95 V CA 1.457 63.720 62.300 -0.063 0.000 1.090 95 V CB -0.431 31.297 31.823 -0.158 0.000 0.710 95 V HN 0.458 nan 8.190 nan 0.000 0.467 96 M N -0.374 119.165 119.600 -0.101 0.000 2.077 96 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 96 M C 2.230 178.488 176.300 -0.071 0.000 1.070 96 M CA 1.659 56.892 55.300 -0.111 0.000 1.125 96 M CB -0.594 31.953 32.600 -0.088 0.000 1.339 96 M HN 0.198 nan 8.290 nan 0.000 0.409 97 V N 0.636 120.528 119.914 -0.037 0.000 2.427 97 V HA -0.210 3.909 4.120 -0.000 0.000 0.248 97 V C 2.681 178.773 176.094 -0.002 0.000 1.051 97 V CA 1.854 64.144 62.300 -0.017 0.000 1.048 97 V CB -1.394 30.426 31.823 -0.004 0.000 0.666 97 V HN 0.519 nan 8.190 nan 0.000 0.456 98 A N 0.719 123.539 122.820 -0.001 0.000 1.933 98 A HA -0.081 4.238 4.320 -0.000 0.000 0.218 98 A C 2.399 180.011 177.584 0.048 0.000 1.175 98 A CA 1.939 53.986 52.037 0.016 0.000 0.628 98 A CB -1.101 17.905 19.000 0.011 0.000 0.814 98 A HN 0.521 nan 8.150 nan 0.000 0.444 99 G N 0.168 108.987 108.800 0.033 0.000 2.414 99 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 99 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 99 G C 1.516 176.524 174.900 0.180 0.000 1.188 99 G CA 1.067 46.229 45.100 0.103 0.000 0.783 99 G HN 0.476 nan 8.290 nan 0.000 0.537 100 I N 0.982 121.576 120.570 0.040 0.000 2.208 100 I HA -0.187 3.982 4.170 -0.000 0.000 0.245 100 I C 2.921 179.096 176.117 0.097 0.000 1.097 100 I CA 1.513 62.839 61.300 0.043 0.000 1.363 100 I CB -0.608 37.387 38.000 -0.009 0.000 1.051 100 I HN 0.098 nan 8.210 nan 0.000 0.413 101 T N -0.086 114.511 114.554 0.071 0.000 2.821 101 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 101 T C 2.094 176.823 174.700 0.048 0.000 1.046 101 T CA 1.645 63.774 62.100 0.050 0.000 1.139 101 T CB -0.123 68.762 68.868 0.028 0.000 0.871 101 T HN 0.285 nan 8.240 nan 0.000 0.454 102 S N 0.697 116.440 115.700 0.073 0.000 2.428 102 S HA 0.071 4.540 4.470 -0.000 0.000 0.230 102 S C 1.351 175.837 174.600 -0.190 0.000 1.014 102 S CA 0.780 58.944 58.200 -0.059 0.000 0.957 102 S CB -0.261 62.881 63.200 -0.097 0.000 0.784 102 S HN 0.457 nan 8.310 nan 0.000 0.499 103 F N 0.789 120.705 119.950 -0.057 0.000 2.714 103 F HA 0.324 4.850 4.527 -0.001 0.000 0.294 103 F C 2.302 178.071 175.800 -0.051 0.000 1.120 103 F CA 0.003 57.966 58.000 -0.062 0.000 1.398 103 F CB -0.620 38.336 39.000 -0.074 0.000 1.120 103 F HN 0.230 nan 8.300 nan 0.000 0.589 104 G N -0.142 108.732 108.800 0.122 0.000 2.623 104 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.214 104 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.214 104 G C 1.576 176.493 174.900 0.027 0.000 1.138 104 G CA 0.338 45.474 45.100 0.060 0.000 0.794 104 G HN 0.392 nan 8.290 nan 0.000 0.535 105 L N -0.003 121.225 121.223 0.008 0.000 2.221 105 L HA 0.168 4.508 4.340 -0.000 0.000 0.202 105 L C 2.671 179.529 176.870 -0.021 0.000 1.074 105 L CA 0.455 55.293 54.840 -0.003 0.000 0.795 105 L CB 0.040 42.093 42.059 -0.011 0.000 0.960 105 L HN 0.032 nan 8.230 nan 0.000 0.458 106 V N 0.053 119.926 119.914 -0.069 0.000 2.358 106 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 106 V C 2.539 178.592 176.094 -0.068 0.000 1.047 106 V CA 2.354 64.593 62.300 -0.102 0.000 1.035 106 V CB -0.845 30.857 31.823 -0.203 0.000 0.658 106 V HN 0.491 nan 8.190 nan 0.000 0.452 107 T N 0.464 114.996 114.554 -0.037 0.000 2.833 107 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 107 T C 1.891 176.580 174.700 -0.018 0.000 1.054 107 T CA 1.503 63.585 62.100 -0.030 0.000 1.135 107 T CB -0.338 68.528 68.868 -0.005 0.000 0.869 107 T HN 0.560 nan 8.240 nan 0.000 0.466 108 A N 0.677 123.500 122.820 0.004 0.000 2.167 108 A HA 0.465 4.785 4.320 -0.000 0.000 0.214 108 A C 2.365 179.987 177.584 0.063 0.000 1.151 108 A CA 1.134 53.188 52.037 0.029 0.000 0.735 108 A CB -0.496 18.523 19.000 0.033 0.000 0.802 108 A HN 0.474 nan 8.150 nan 0.000 0.467 109 A N -0.583 122.264 122.820 0.044 0.000 2.081 109 A HA 0.276 4.596 4.320 -0.000 0.000 0.214 109 A C 1.898 179.532 177.584 0.084 0.000 1.158 109 A CA 0.595 52.682 52.037 0.083 0.000 0.724 109 A CB -0.285 18.720 19.000 0.009 0.000 0.826 109 A HN 0.431 nan 8.150 nan 0.000 0.463 110 L N -1.056 120.178 121.223 0.018 0.000 2.240 110 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 110 L C 2.929 179.877 176.870 0.130 0.000 1.106 110 L CA 0.818 55.672 54.840 0.024 0.000 0.793 110 L CB -0.390 41.589 42.059 -0.132 0.000 0.927 110 L HN 0.416 nan 8.230 nan 0.000 0.446 111 A N -0.498 122.380 122.820 0.097 0.000 1.854 111 A HA -0.196 4.123 4.320 -0.000 0.000 0.214 111 A C 2.401 180.124 177.584 0.233 0.000 1.192 111 A CA 2.070 54.181 52.037 0.123 0.000 0.611 111 A CB -0.912 18.126 19.000 0.064 0.000 0.832 111 A HN 0.294 nan 8.150 nan 0.000 0.442 112 T N -2.334 112.362 114.554 0.235 0.000 2.849 112 T HA -0.185 4.164 4.350 -0.000 0.000 0.270 112 T C 1.461 176.340 174.700 0.298 0.000 1.066 112 T CA 1.744 63.984 62.100 0.233 0.000 1.130 112 T CB -0.374 68.629 68.868 0.225 0.000 0.864 112 T HN 0.596 nan 8.240 nan 0.000 0.481 113 W N -0.270 121.129 121.300 0.166 0.000 2.476 113 W HA 0.299 4.959 4.660 0.000 0.000 0.281 113 W C 1.628 178.272 176.519 0.208 0.000 1.230 113 W CA -0.149 57.307 57.345 0.184 0.000 1.287 113 W CB -0.401 29.204 29.460 0.240 0.000 1.108 113 W HN 0.280 nan 8.180 nan 0.000 0.567 114 F N -1.490 118.596 119.950 0.227 0.000 2.387 114 F HA -0.010 4.516 4.527 -0.000 0.000 0.294 114 F C 2.007 177.850 175.800 0.071 0.000 1.093 114 F CA 0.748 58.827 58.000 0.132 0.000 1.420 114 F CB -0.830 38.238 39.000 0.114 0.000 1.086 114 F HN -0.381 nan 8.300 nan 0.000 0.531 115 V N -1.077 118.981 119.914 0.239 0.000 3.052 115 V HA 0.033 4.153 4.120 -0.000 0.000 0.254 115 V C 2.423 178.551 176.094 0.057 0.000 1.100 115 V CA 1.530 63.904 62.300 0.124 0.000 1.112 115 V CB -0.903 30.983 31.823 0.106 0.000 0.738 115 V HN 0.378 nan 8.190 nan 0.000 0.469 116 G N -0.639 108.186 108.800 0.043 0.000 2.551 116 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 116 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 116 G C 1.669 176.523 174.900 -0.076 0.000 1.137 116 G CA -0.026 45.054 45.100 -0.034 0.000 0.798 116 G HN 0.236 nan 8.290 nan 0.000 0.536 117 R N 0.816 121.271 120.500 -0.075 0.000 2.193 117 R HA 0.057 4.397 4.340 -0.000 0.000 0.213 117 R C 1.920 178.181 176.300 -0.065 0.000 1.055 117 R CA 0.693 56.728 56.100 -0.108 0.000 0.995 117 R CB -0.122 30.084 30.300 -0.157 0.000 0.893 117 R HN 0.459 nan 8.270 nan 0.000 0.459 118 E N 0.326 120.507 120.200 -0.033 0.000 2.358 118 E HA -0.148 4.201 4.350 -0.000 0.000 0.195 118 E C 1.759 178.351 176.600 -0.013 0.000 1.010 118 E CA 0.566 56.957 56.400 -0.015 0.000 0.856 118 E CB 0.134 29.836 29.700 0.004 0.000 0.795 118 E HN 0.500 nan 8.360 nan 0.000 0.504 119 Q N 0.882 120.669 119.800 -0.020 0.000 2.378 119 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 119 Q C 1.695 177.689 176.000 -0.010 0.000 0.954 119 Q CA 1.079 56.871 55.803 -0.018 0.000 0.901 119 Q CB 0.115 28.836 28.738 -0.029 0.000 0.981 119 Q HN 0.043 nan 8.270 nan 0.000 0.483 120 E N 1.339 121.528 120.200 -0.019 0.000 2.086 120 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 120 E C 1.704 178.333 176.600 0.048 0.000 0.975 120 E CA 0.849 57.246 56.400 -0.005 0.000 0.813 120 E CB 0.145 29.821 29.700 -0.039 0.000 0.768 120 E HN 0.143 nan 8.360 nan 0.000 0.457 121 R N -0.714 119.806 120.500 0.033 0.000 2.236 121 R HA 0.188 4.527 4.340 -0.000 0.000 0.208 121 R C 2.224 178.588 176.300 0.108 0.000 1.036 121 R CA 1.425 57.558 56.100 0.055 0.000 1.001 121 R CB -0.367 29.938 30.300 0.009 0.000 0.896 121 R HN 0.207 nan 8.270 nan 0.000 0.464 122 R N -0.532 120.015 120.500 0.077 0.000 2.237 122 R HA 0.225 4.565 4.340 -0.000 0.000 0.195 122 R C 2.049 178.424 176.300 0.124 0.000 0.956 122 R CA 0.956 57.101 56.100 0.074 0.000 1.029 122 R CB -1.019 29.274 30.300 -0.012 0.000 0.972 122 R HN 0.348 nan 8.270 nan 0.000 0.493 123 G N -1.139 107.723 108.800 0.103 0.000 2.623 123 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 123 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 123 G C 1.393 176.367 174.900 0.123 0.000 1.138 123 G CA 0.690 45.841 45.100 0.085 0.000 0.794 123 G HN 0.602 nan 8.290 nan 0.000 0.535 124 H N -0.385 118.733 119.070 0.079 0.000 2.512 124 H HA 0.105 4.661 4.556 -0.000 0.000 0.279 124 H C 1.616 177.011 175.328 0.111 0.000 0.999 124 H CA -0.028 56.062 56.048 0.069 0.000 1.283 124 H CB -0.018 29.773 29.762 0.049 0.000 1.421 124 H HN 0.309 nan 8.280 nan 0.000 0.554 125 F N 0.740 120.806 119.950 0.194 0.000 2.502 125 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 125 F C 1.906 177.763 175.800 0.096 0.000 1.111 125 F CA 0.521 58.603 58.000 0.137 0.000 1.445 125 F CB -0.106 38.931 39.000 0.061 0.000 1.081 125 F HN -0.044 nan 8.300 nan 0.000 0.558 126 V N -0.285 119.791 119.914 0.269 0.000 2.719 126 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 126 V C 2.418 178.537 176.094 0.041 0.000 1.065 126 V CA 1.220 63.611 62.300 0.150 0.000 1.086 126 V CB -0.614 31.259 31.823 0.084 0.000 0.700 126 V HN 0.107 nan 8.190 nan 0.000 0.467 127 R N -0.188 120.305 120.500 -0.012 0.000 2.070 127 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 127 R C 2.436 178.704 176.300 -0.054 0.000 1.137 127 R CA 1.596 57.636 56.100 -0.100 0.000 0.945 127 R CB -0.863 29.260 30.300 -0.294 0.000 0.845 127 R HN 0.547 nan 8.270 nan 0.000 0.430 128 H N -0.862 118.138 119.070 -0.116 0.000 2.462 128 H HA 0.085 4.640 4.556 -0.000 0.000 0.292 128 H C 1.756 176.993 175.328 -0.152 0.000 1.049 128 H CA 1.581 57.540 56.048 -0.148 0.000 1.334 128 H CB 0.198 29.821 29.762 -0.231 0.000 1.404 128 H HN 0.183 nan 8.280 nan 0.000 0.544 129 S N -0.720 114.998 115.700 0.030 0.000 2.425 129 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 129 S C 1.957 176.572 174.600 0.026 0.000 1.024 129 S CA 0.699 58.927 58.200 0.047 0.000 0.951 129 S CB 0.214 63.489 63.200 0.125 0.000 0.796 129 S HN 0.511 nan 8.310 nan 0.000 0.498 130 E N 0.680 120.877 120.200 -0.006 0.000 2.094 130 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 130 E C 1.703 178.254 176.600 -0.081 0.000 0.950 130 E CA 0.362 56.732 56.400 -0.050 0.000 0.842 130 E CB -0.086 29.585 29.700 -0.048 0.000 0.816 130 E HN 0.383 nan 8.360 nan 0.000 0.465 131 K N 0.484 120.835 120.400 -0.082 0.000 2.360 131 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 131 K C 1.827 178.374 176.600 -0.089 0.000 1.046 131 K CA 0.850 57.081 56.287 -0.093 0.000 0.940 131 K CB -0.023 32.413 32.500 -0.106 0.000 0.748 131 K HN 0.078 nan 8.250 nan 0.000 0.465 132 A N 0.880 123.653 122.820 -0.078 0.000 2.021 132 A HA 0.106 4.426 4.320 -0.000 0.000 0.216 132 A C 2.180 179.761 177.584 -0.005 0.000 1.163 132 A CA 1.162 53.171 52.037 -0.047 0.000 0.676 132 A CB -0.128 18.863 19.000 -0.015 0.000 0.818 132 A HN 0.276 nan 8.150 nan 0.000 0.453 133 A N -0.516 122.274 122.820 -0.050 0.000 2.081 133 A HA 0.161 4.480 4.320 -0.000 0.000 0.214 133 A C 1.825 179.259 177.584 -0.249 0.000 1.158 133 A CA 1.482 53.446 52.037 -0.122 0.000 0.724 133 A CB -0.158 18.677 19.000 -0.274 0.000 0.826 133 A HN 0.459 nan 8.150 nan 0.000 0.463 134 E N 1.012 121.114 120.200 -0.163 0.000 2.016 134 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 134 E C 1.721 178.313 176.600 -0.014 0.000 0.985 134 E CA 1.726 58.053 56.400 -0.122 0.000 0.802 134 E CB -0.351 29.291 29.700 -0.097 0.000 0.762 134 E HN 0.642 nan 8.360 nan 0.000 0.448 135 E N 0.092 120.288 120.200 -0.007 0.000 2.160 135 E HA -0.194 4.155 4.350 -0.000 0.000 0.195 135 E C 1.919 178.558 176.600 0.065 0.000 0.991 135 E CA 0.970 57.379 56.400 0.016 0.000 0.810 135 E CB -0.181 29.515 29.700 -0.007 0.000 0.742 135 E HN 0.377 nan 8.360 nan 0.000 0.466 136 A N 0.667 123.559 122.820 0.121 0.000 1.855 136 A HA -0.125 4.194 4.320 -0.000 0.000 0.213 136 A C 1.641 179.371 177.584 0.242 0.000 1.195 136 A CA 0.895 53.039 52.037 0.180 0.000 0.610 136 A CB -0.610 18.531 19.000 0.234 0.000 0.837 136 A HN 0.212 nan 8.150 nan 0.000 0.444 137 Y N -0.034 120.270 120.300 0.006 0.000 2.574 137 Y HA -0.008 4.541 4.550 -0.000 0.000 0.294 137 Y C 2.519 178.426 175.900 0.012 0.000 1.142 137 Y CA 1.146 59.254 58.100 0.012 0.000 1.314 137 Y CB -0.842 37.625 38.460 0.012 0.000 0.991 137 Y HN 0.283 nan 8.280 nan 0.000 0.555 138 T N -1.131 113.521 114.554 0.163 0.000 3.069 138 T HA 0.140 4.489 4.350 -0.000 0.000 0.252 138 T C 1.802 176.533 174.700 0.053 0.000 1.053 138 T CA 0.229 62.379 62.100 0.084 0.000 0.964 138 T CB 0.088 68.984 68.868 0.048 0.000 1.005 138 T HN 0.253 nan 8.240 nan 0.000 0.532 139 R N -0.286 120.249 120.500 0.059 0.000 2.225 139 R HA 0.135 4.474 4.340 -0.000 0.000 0.194 139 R C 2.488 178.809 176.300 0.035 0.000 0.957 139 R CA 0.886 57.007 56.100 0.036 0.000 1.042 139 R CB -0.166 30.154 30.300 0.033 0.000 1.004 139 R HN 0.179 nan 8.270 nan 0.000 0.509 140 T N -0.505 114.072 114.554 0.039 0.000 2.985 140 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 140 T C 1.888 176.625 174.700 0.061 0.000 1.076 140 T CA 1.782 63.898 62.100 0.028 0.000 1.135 140 T CB -0.053 68.806 68.868 -0.015 0.000 0.890 140 T HN 0.154 nan 8.240 nan 0.000 0.480 141 T N 0.750 115.348 114.554 0.073 0.000 2.812 141 T HA -0.020 4.330 4.350 -0.000 0.000 0.264 141 T C 2.098 176.860 174.700 0.103 0.000 1.042 141 T CA 1.054 63.219 62.100 0.108 0.000 1.140 141 T CB -0.238 68.677 68.868 0.078 0.000 0.870 141 T HN 0.505 nan 8.240 nan 0.000 0.445 142 R N 0.854 121.375 120.500 0.036 0.000 2.127 142 R HA -0.007 4.333 4.340 -0.000 0.000 0.238 142 R C 2.702 179.042 176.300 0.066 0.000 1.134 142 R CA 1.396 57.501 56.100 0.007 0.000 0.975 142 R CB -0.460 29.840 30.300 -0.000 0.000 0.865 142 R HN 0.437 nan 8.270 nan 0.000 0.447 143 A N 1.855 124.721 122.820 0.077 0.000 1.835 143 A HA -0.068 4.252 4.320 -0.000 0.000 0.213 143 A C 2.089 179.750 177.584 0.129 0.000 1.210 143 A CA 0.694 52.778 52.037 0.078 0.000 0.605 143 A CB -0.734 18.292 19.000 0.044 0.000 0.860 143 A HN 0.272 nan 8.150 nan 0.000 0.447 144 L N -0.237 121.078 121.223 0.153 0.000 2.095 144 L HA -0.369 3.971 4.340 -0.000 0.000 0.229 144 L C 2.271 179.331 176.870 0.318 0.000 1.097 144 L CA 3.261 58.229 54.840 0.213 0.000 0.813 144 L CB -1.451 40.752 42.059 0.240 0.000 0.907 144 L HN 0.596 nan 8.230 nan 0.000 0.445 145 H N -0.082 119.096 119.070 0.181 0.000 2.256 145 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 145 H C 2.253 177.676 175.328 0.158 0.000 1.071 145 H CA 1.565 57.725 56.048 0.187 0.000 1.280 145 H CB -0.367 29.448 29.762 0.089 0.000 1.370 145 H HN 0.321 nan 8.280 nan 0.000 0.490 146 E N 0.826 121.167 120.200 0.236 0.000 2.200 146 E HA -0.292 4.058 4.350 -0.000 0.000 0.211 146 E C 2.360 179.011 176.600 0.085 0.000 1.048 146 E CA 1.457 57.932 56.400 0.126 0.000 0.851 146 E CB -0.102 29.646 29.700 0.079 0.000 0.747 146 E HN 0.189 nan 8.360 nan 0.000 0.462 147 R N -0.913 119.624 120.500 0.061 0.000 2.082 147 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 147 R C 2.502 178.761 176.300 -0.068 0.000 1.140 147 R CA 1.827 57.898 56.100 -0.049 0.000 0.920 147 R CB -1.100 29.113 30.300 -0.145 0.000 0.828 147 R HN 0.182 nan 8.270 nan 0.000 0.430 148 F N 1.251 121.186 119.950 -0.025 0.000 2.045 148 F HA -0.371 4.155 4.527 -0.000 0.000 0.297 148 F C 2.370 178.155 175.800 -0.024 0.000 1.114 148 F CA 2.138 60.111 58.000 -0.045 0.000 1.207 148 F CB -0.587 38.352 39.000 -0.102 0.000 0.964 148 F HN 0.211 nan 8.300 nan 0.000 0.486 149 D N -0.137 120.382 120.400 0.198 0.000 2.191 149 D HA -0.285 4.355 4.640 -0.000 0.000 0.190 149 D C 2.304 178.647 176.300 0.072 0.000 1.007 149 D CA 1.887 55.959 54.000 0.120 0.000 0.865 149 D CB -0.457 40.409 40.800 0.111 0.000 0.929 149 D HN 0.279 nan 8.370 nan 0.000 0.447 150 R N 0.760 121.287 120.500 0.044 0.000 2.113 150 R HA -0.180 4.160 4.340 -0.000 0.000 0.231 150 R C 2.745 179.051 176.300 0.009 0.000 1.129 150 R CA 1.483 57.591 56.100 0.013 0.000 0.915 150 R CB -0.862 29.430 30.300 -0.013 0.000 0.837 150 R HN 0.168 nan 8.270 nan 0.000 0.430 151 L N 0.683 121.900 121.223 -0.009 0.000 2.034 151 L HA -0.274 4.066 4.340 -0.000 0.000 0.217 151 L C 2.755 179.641 176.870 0.027 0.000 1.077 151 L CA 2.120 56.957 54.840 -0.006 0.000 0.769 151 L CB -0.528 41.514 42.059 -0.029 0.000 0.890 151 L HN 0.481 nan 8.230 nan 0.000 0.435 152 E N -0.471 119.763 120.200 0.057 0.000 2.070 152 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 152 E C 2.309 178.928 176.600 0.032 0.000 1.004 152 E CA 1.506 57.938 56.400 0.053 0.000 0.805 152 E CB -0.021 29.718 29.700 0.064 0.000 0.744 152 E HN 0.417 nan 8.360 nan 0.000 0.451 153 R N -0.084 120.433 120.500 0.029 0.000 2.081 153 R HA -0.105 4.234 4.340 -0.000 0.000 0.235 153 R C 2.491 178.798 176.300 0.013 0.000 1.131 153 R CA 1.346 57.458 56.100 0.019 0.000 0.960 153 R CB -0.242 30.069 30.300 0.018 0.000 0.856 153 R HN 0.234 nan 8.270 nan 0.000 0.436 154 M N 0.415 120.020 119.600 0.009 0.000 2.108 154 M HA -0.232 4.247 4.480 -0.000 0.000 0.257 154 M C 2.007 178.309 176.300 0.005 0.000 1.071 154 M CA 1.858 57.159 55.300 0.003 0.000 1.093 154 M CB -0.578 32.019 32.600 -0.005 0.000 1.345 154 M HN 0.120 nan 8.290 nan 0.000 0.403 155 L N -0.439 120.790 121.223 0.009 0.000 2.117 155 L HA -0.073 4.267 4.340 -0.000 0.000 0.200 155 L C 2.022 178.898 176.870 0.009 0.000 1.110 155 L CA 1.097 55.942 54.840 0.009 0.000 0.774 155 L CB -1.130 40.937 42.059 0.012 0.000 0.934 155 L HN 0.177 nan 8.230 nan 0.000 0.456 156 D N 0.022 120.429 120.400 0.012 0.000 2.311 156 D HA -0.283 4.357 4.640 -0.000 0.000 0.204 156 D C 1.302 177.607 176.300 0.009 0.000 1.000 156 D CA 2.011 56.018 54.000 0.011 0.000 0.910 156 D CB -0.129 40.679 40.800 0.013 0.000 0.900 156 D HN 0.457 nan 8.370 nan 0.000 0.463 157 D N -0.738 119.667 120.400 0.008 0.000 2.338 157 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 157 D C 1.626 177.929 176.300 0.004 0.000 0.997 157 D CA 0.293 54.297 54.000 0.006 0.000 0.880 157 D CB 0.192 40.996 40.800 0.007 0.000 0.980 157 D HN -0.037 nan 8.370 nan 0.000 0.509 158 N N -1.097 117.606 118.700 0.004 0.000 2.432 158 N HA 0.055 4.794 4.740 -0.000 0.000 0.174 158 N C 1.675 177.186 175.510 0.002 0.000 1.037 158 N CA 1.329 54.380 53.050 0.002 0.000 0.892 158 N CB 0.134 38.622 38.487 0.001 0.000 1.049 158 N HN 0.085 nan 8.380 nan 0.000 0.442 159 R N -0.002 120.500 120.500 0.003 0.000 1.950 159 R HA 0.578 4.918 4.340 -0.000 0.000 0.200 159 R C 1.652 177.954 176.300 0.003 0.000 1.476 159 R CA 1.388 57.490 56.100 0.003 0.000 1.145 159 R CB -1.439 28.864 30.300 0.004 0.000 0.942 159 R HN 0.371 nan 8.270 nan 0.000 0.484 160 R N 0.000 120.503 120.500 0.004 0.000 2.786 160 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 160 R CA 0.000 56.102 56.100 0.004 0.000 0.921 160 R CB 0.000 30.302 30.300 0.004 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535