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 1kyv_1_A DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SWELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVILGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.350 176.300 0.083 0.000 2.045 12 D CA 0.000 54.037 54.000 0.061 0.000 0.868 12 D CB 0.000 40.819 40.800 0.032 0.000 0.688 13 L N 1.078 122.385 121.223 0.141 0.000 2.276 13 L HA 0.446 4.786 4.340 0.000 0.000 0.286 13 L C 0.303 177.288 176.870 0.193 0.000 1.061 13 L CA -0.402 54.513 54.840 0.125 0.000 0.807 13 L CB 0.939 43.032 42.059 0.057 0.000 1.177 13 L HN -0.182 nan 8.230 nan 0.000 0.429 14 K N 2.700 123.166 120.400 0.109 0.000 2.292 14 K HA 0.536 4.856 4.320 0.000 0.000 0.257 14 K C 0.114 176.755 176.600 0.068 0.000 0.940 14 K CA -0.464 55.885 56.287 0.104 0.000 0.811 14 K CB 2.230 34.770 32.500 0.067 0.000 1.120 14 K HN 0.734 nan 8.250 nan 0.000 0.428 15 G N 3.480 112.324 108.800 0.074 0.000 4.956 15 G HA2 0.168 4.128 3.960 0.000 0.000 0.290 15 G HA3 0.168 4.128 3.960 0.000 0.000 0.290 15 G C -1.436 173.492 174.900 0.047 0.000 1.352 15 G CA -0.912 44.216 45.100 0.046 0.000 0.983 15 G HN 0.258 nan 8.290 nan 0.000 0.581 16 P HA -0.120 nan 4.420 nan 0.000 0.221 16 P C 0.757 178.075 177.300 0.030 0.000 1.145 16 P CA 1.133 64.255 63.100 0.036 0.000 0.795 16 P CB 0.597 32.314 31.700 0.029 0.000 0.775 17 E N -0.980 119.236 120.200 0.026 0.000 2.481 17 E HA 0.167 4.517 4.350 0.000 0.000 0.198 17 E C 0.564 177.179 176.600 0.024 0.000 1.027 17 E CA -0.360 56.052 56.400 0.021 0.000 0.900 17 E CB 0.058 29.766 29.700 0.014 0.000 0.993 17 E HN 0.290 nan 8.360 nan 0.000 0.482 18 L N 1.687 122.929 121.223 0.032 0.000 2.426 18 L HA 0.204 4.544 4.340 0.000 0.000 0.271 18 L C 0.331 177.235 176.870 0.057 0.000 1.169 18 L CA 0.166 55.030 54.840 0.040 0.000 0.836 18 L CB 0.496 42.578 42.059 0.038 0.000 1.112 18 L HN -0.113 nan 8.230 nan 0.000 0.465 19 R N 3.276 123.821 120.500 0.075 0.000 2.343 19 R HA 0.591 4.931 4.340 0.000 0.000 0.320 19 R C -1.216 175.214 176.300 0.216 0.000 0.956 19 R CA -0.589 55.587 56.100 0.126 0.000 0.836 19 R CB 1.501 31.843 30.300 0.069 0.000 1.151 19 R HN 0.369 nan 8.270 nan 0.000 0.450 20 I N 3.230 123.919 120.570 0.198 0.000 2.474 20 I HA 0.308 4.478 4.170 0.000 0.000 0.294 20 I C -1.045 175.090 176.117 0.029 0.000 1.005 20 I CA -0.813 60.560 61.300 0.123 0.000 1.113 20 I CB 1.918 39.955 38.000 0.061 0.000 1.289 20 I HN 0.378 nan 8.210 nan 0.000 0.436 21 L N 7.554 128.644 121.223 -0.223 0.000 2.317 21 L HA 0.682 5.022 4.340 0.000 0.000 0.281 21 L C -1.145 175.589 176.870 -0.226 0.000 1.024 21 L CA -0.028 54.525 54.840 -0.478 0.000 0.810 21 L CB 1.027 42.387 42.059 -1.165 0.000 1.240 21 L HN 0.432 nan 8.230 nan 0.000 0.427 22 I N 5.659 126.145 120.570 -0.139 0.000 2.447 22 I HA 0.435 4.605 4.170 0.000 0.000 0.287 22 I C -1.063 175.027 176.117 -0.044 0.000 1.023 22 I CA -0.763 60.509 61.300 -0.046 0.000 1.083 22 I CB 1.983 40.009 38.000 0.043 0.000 1.245 22 I HN 0.279 nan 8.210 nan 0.000 0.434 23 V N 5.836 125.714 119.914 -0.061 0.000 2.448 23 V HA 0.464 4.584 4.120 0.000 0.000 0.295 23 V C -0.758 175.320 176.094 -0.026 0.000 1.025 23 V CA -0.605 61.639 62.300 -0.093 0.000 0.859 23 V CB 1.562 33.312 31.823 -0.122 0.000 0.988 23 V HN 0.852 nan 8.190 nan 0.000 0.431 24 H N 2.415 121.483 119.070 -0.004 0.000 2.851 24 H HA 0.900 5.456 4.556 0.000 0.000 0.372 24 H C -0.277 175.078 175.328 0.046 0.000 1.158 24 H CA -0.244 55.817 56.048 0.022 0.000 1.159 24 H CB 1.499 31.288 29.762 0.045 0.000 1.757 24 H HN 0.782 nan 8.280 nan 0.000 0.546 25 A N 1.953 124.886 122.820 0.189 0.000 2.249 25 A HA 0.454 4.774 4.320 0.000 0.000 0.281 25 A C 0.655 178.440 177.584 0.335 0.000 1.127 25 A CA -0.768 51.382 52.037 0.188 0.000 0.833 25 A CB 0.421 19.531 19.000 0.184 0.000 1.140 25 A HN 0.891 nan 8.150 nan 0.000 0.502 26 R N -1.496 119.187 120.500 0.304 0.000 2.508 26 R HA 0.070 4.410 4.340 0.000 0.000 0.300 26 R C -1.199 175.256 176.300 0.257 0.000 0.970 26 R CA -0.233 56.030 56.100 0.272 0.000 1.102 26 R CB 0.379 30.790 30.300 0.186 0.000 1.246 26 R HN 0.706 nan 8.270 nan 0.000 0.539 27 W N 1.949 123.308 121.300 0.098 0.000 2.272 27 W HA 0.133 4.793 4.660 0.000 0.000 0.318 27 W C 0.340 176.906 176.519 0.078 0.000 1.255 27 W CA 0.398 57.790 57.345 0.080 0.000 1.200 27 W CB 0.353 29.865 29.460 0.086 0.000 1.170 27 W HN 0.178 nan 8.180 nan 0.000 0.549 28 N N 2.166 121.001 118.700 0.225 0.000 2.746 28 N HA -0.243 4.497 4.740 0.000 0.000 0.250 28 N C 0.542 176.120 175.510 0.115 0.000 1.055 28 N CA 0.408 53.553 53.050 0.159 0.000 0.699 28 N CB -1.504 37.104 38.487 0.201 0.000 0.919 28 N HN 0.490 nan 8.380 nan 0.000 0.548 29 L N -0.211 121.058 121.223 0.077 0.000 2.187 29 L HA -0.268 4.072 4.340 0.000 0.000 0.213 29 L C 2.596 179.482 176.870 0.028 0.000 1.100 29 L CA 1.735 56.605 54.840 0.050 0.000 0.765 29 L CB -0.237 41.840 42.059 0.031 0.000 0.904 29 L HN 0.572 nan 8.230 nan 0.000 0.437 30 Q N -0.236 119.583 119.800 0.030 0.000 2.135 30 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 30 Q C 2.131 178.146 176.000 0.026 0.000 0.981 30 Q CA 1.956 57.773 55.803 0.022 0.000 0.856 30 Q CB 0.012 28.765 28.738 0.024 0.000 0.902 30 Q HN 0.564 nan 8.270 nan 0.000 0.425 31 A N 0.037 122.885 122.820 0.047 0.000 1.984 31 A HA -0.001 4.319 4.320 0.000 0.000 0.214 31 A C 1.857 179.469 177.584 0.047 0.000 1.173 31 A CA 0.310 52.378 52.037 0.051 0.000 0.673 31 A CB -0.145 18.901 19.000 0.077 0.000 0.830 31 A HN 0.367 nan 8.150 nan 0.000 0.453 32 I N 0.759 121.359 120.570 0.050 0.000 2.127 32 I HA -0.243 3.927 4.170 0.000 0.000 0.241 32 I C 2.317 178.405 176.117 -0.047 0.000 1.075 32 I CA 1.607 62.921 61.300 0.023 0.000 1.334 32 I CB -1.705 36.298 38.000 0.006 0.000 1.040 32 I HN 0.460 nan 8.210 nan 0.000 0.405 33 E N 0.670 120.829 120.200 -0.069 0.000 2.065 33 E HA -0.231 4.120 4.350 0.000 0.000 0.201 33 E C -0.273 176.296 176.600 -0.052 0.000 1.016 33 E CA 1.738 58.089 56.400 -0.081 0.000 0.818 33 E CB -1.310 28.358 29.700 -0.054 0.000 0.749 33 E HN 0.436 nan 8.360 nan 0.000 0.453 34 P HA -0.146 nan 4.420 nan 0.000 0.216 34 P C 1.432 178.700 177.300 -0.052 0.000 1.150 34 P CA 1.084 64.157 63.100 -0.044 0.000 0.837 34 P CB -0.044 31.630 31.700 -0.043 0.000 0.786 35 L N -1.282 119.926 121.223 -0.026 0.000 2.017 35 L HA -0.145 4.195 4.340 0.000 0.000 0.208 35 L C 2.407 179.299 176.870 0.038 0.000 1.073 35 L CA 1.360 56.200 54.840 0.000 0.000 0.745 35 L CB -1.221 40.922 42.059 0.139 0.000 0.894 35 L HN -0.141 nan 8.230 nan 0.000 0.432 36 V N 0.211 120.139 119.914 0.024 0.000 2.295 36 V HA -0.337 3.783 4.120 0.000 0.000 0.246 36 V C 2.587 178.688 176.094 0.012 0.000 1.049 36 V CA 2.126 64.441 62.300 0.024 0.000 1.024 36 V CB -0.604 31.182 31.823 -0.062 0.000 0.648 36 V HN 0.463 nan 8.190 nan 0.000 0.447 37 K N 0.315 120.705 120.400 -0.017 0.000 2.032 37 K HA -0.186 4.134 4.320 0.000 0.000 0.209 37 K C 2.169 178.755 176.600 -0.023 0.000 1.048 37 K CA 1.923 58.199 56.287 -0.018 0.000 0.927 37 K CB -0.723 31.759 32.500 -0.030 0.000 0.712 37 K HN 0.476 nan 8.250 nan 0.000 0.441 38 G N 0.315 109.086 108.800 -0.048 0.000 2.440 38 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 38 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 38 G C 1.584 176.461 174.900 -0.039 0.000 1.154 38 G CA 1.022 46.077 45.100 -0.075 0.000 0.767 38 G HN 0.479 nan 8.290 nan 0.000 0.552 39 A N 0.133 122.953 122.820 0.000 0.000 1.865 39 A HA 0.030 4.350 4.320 0.000 0.000 0.217 39 A C 2.641 180.263 177.584 0.063 0.000 1.191 39 A CA 2.060 54.134 52.037 0.061 0.000 0.623 39 A CB -0.831 18.252 19.000 0.139 0.000 0.826 39 A HN 0.275 nan 8.150 nan 0.000 0.444 40 V N 0.006 119.950 119.914 0.050 0.000 2.261 40 V HA -0.294 3.827 4.120 0.000 0.000 0.246 40 V C 2.456 178.572 176.094 0.038 0.000 1.047 40 V CA 2.392 64.721 62.300 0.048 0.000 1.015 40 V CB -0.965 30.881 31.823 0.038 0.000 0.642 40 V HN 0.642 nan 8.190 nan 0.000 0.446 41 E N -0.192 120.018 120.200 0.017 0.000 2.085 41 E HA -0.221 4.129 4.350 0.000 0.000 0.194 41 E C 2.290 178.894 176.600 0.007 0.000 0.994 41 E CA 1.930 58.333 56.400 0.005 0.000 0.801 41 E CB -0.266 29.426 29.700 -0.013 0.000 0.743 41 E HN 0.607 nan 8.360 nan 0.000 0.453 42 T N 0.791 115.355 114.554 0.016 0.000 2.777 42 T HA -0.128 4.222 4.350 0.000 0.000 0.266 42 T C 1.865 176.621 174.700 0.094 0.000 1.040 42 T CA 1.043 63.159 62.100 0.027 0.000 1.141 42 T CB -0.082 68.815 68.868 0.049 0.000 0.868 42 T HN 0.140 nan 8.240 nan 0.000 0.444 43 M N 0.142 119.827 119.600 0.143 0.000 2.132 43 M HA 0.016 4.497 4.480 0.000 0.000 0.263 43 M C 2.186 178.563 176.300 0.128 0.000 1.065 43 M CA 1.594 57.016 55.300 0.203 0.000 1.122 43 M CB -0.468 32.212 32.600 0.134 0.000 1.365 43 M HN 0.226 nan 8.290 nan 0.000 0.411 44 I N -0.140 120.471 120.570 0.067 0.000 2.193 44 I HA -0.238 3.932 4.170 0.000 0.000 0.240 44 I C 2.089 178.211 176.117 0.008 0.000 1.084 44 I CA 1.425 62.748 61.300 0.040 0.000 1.365 44 I CB -0.337 37.680 38.000 0.028 0.000 1.064 44 I HN 0.298 nan 8.210 nan 0.000 0.410 45 E N 0.416 120.607 120.200 -0.015 0.000 2.152 45 E HA -0.201 4.149 4.350 0.000 0.000 0.192 45 E C 1.944 178.489 176.600 -0.092 0.000 0.983 45 E CA 0.825 57.199 56.400 -0.042 0.000 0.818 45 E CB 0.110 29.785 29.700 -0.041 0.000 0.758 45 E HN 0.326 nan 8.360 nan 0.000 0.467 46 K N -0.425 119.875 120.400 -0.167 0.000 2.367 46 K HA 0.036 4.356 4.320 0.000 0.000 0.195 46 K C 0.862 177.145 176.600 -0.529 0.000 1.060 46 K CA 0.267 56.339 56.287 -0.357 0.000 1.022 46 K CB 0.626 32.848 32.500 -0.463 0.000 0.894 46 K HN 0.107 nan 8.250 nan 0.000 0.540 47 H N 0.138 119.214 119.070 0.010 0.000 3.078 47 H HA 0.131 4.687 4.556 0.000 0.000 0.263 47 H C -0.674 174.663 175.328 0.015 0.000 1.177 47 H CA -0.011 56.045 56.048 0.014 0.000 1.128 47 H CB 0.884 30.658 29.762 0.019 0.000 1.623 47 H HN 0.193 nan 8.280 nan 0.000 0.592 48 D N 0.602 121.045 120.400 0.071 0.000 2.911 48 D HA -0.140 4.500 4.640 0.000 0.000 0.227 48 D C 0.173 176.512 176.300 0.064 0.000 1.164 48 D CA 0.390 54.422 54.000 0.053 0.000 0.782 48 D CB -1.794 39.032 40.800 0.043 0.000 1.094 48 D HN 0.125 nan 8.370 nan 0.000 0.425 49 V N 0.153 120.117 119.914 0.083 0.000 2.775 49 V HA 0.067 4.187 4.120 0.000 0.000 0.299 49 V C 1.154 177.280 176.094 0.054 0.000 1.062 49 V CA -0.064 62.278 62.300 0.071 0.000 1.063 49 V CB 1.330 33.203 31.823 0.083 0.000 0.994 49 V HN -0.028 nan 8.190 nan 0.000 0.483 50 K N 3.472 123.901 120.400 0.047 0.000 2.234 50 K HA 0.314 4.634 4.320 0.000 0.000 0.282 50 K C 0.974 177.599 176.600 0.043 0.000 1.039 50 K CA -0.443 55.867 56.287 0.039 0.000 0.928 50 K CB 1.236 33.756 32.500 0.033 0.000 1.039 50 K HN 0.545 nan 8.250 nan 0.000 0.470 51 L N 2.495 123.740 121.223 0.037 0.000 2.081 51 L HA -0.287 4.053 4.340 0.000 0.000 0.212 51 L C 1.239 178.134 176.870 0.042 0.000 1.080 51 L CA 1.773 56.636 54.840 0.038 0.000 0.754 51 L CB 0.018 42.095 42.059 0.030 0.000 0.893 51 L HN 0.681 nan 8.230 nan 0.000 0.433 52 E N -0.522 119.701 120.200 0.038 0.000 2.274 52 E HA -0.129 4.221 4.350 0.000 0.000 0.194 52 E C 1.337 177.967 176.600 0.050 0.000 0.996 52 E CA 0.630 57.053 56.400 0.039 0.000 0.840 52 E CB -0.188 29.530 29.700 0.030 0.000 0.772 52 E HN 0.406 nan 8.360 nan 0.000 0.491 53 N N 0.193 118.926 118.700 0.055 0.000 2.322 53 N HA 0.115 4.855 4.740 0.000 0.000 0.194 53 N C -0.493 175.078 175.510 0.100 0.000 1.126 53 N CA 0.250 53.342 53.050 0.070 0.000 0.845 53 N CB 0.461 38.983 38.487 0.058 0.000 0.976 53 N HN 0.198 nan 8.380 nan 0.000 0.475 54 I N 0.944 121.567 120.570 0.089 0.000 2.354 54 I HA 0.172 4.342 4.170 0.000 0.000 0.286 54 I C -0.610 175.561 176.117 0.090 0.000 1.007 54 I CA -0.745 60.609 61.300 0.089 0.000 1.167 54 I CB 1.236 39.276 38.000 0.067 0.000 1.320 54 I HN -0.313 nan 8.210 nan 0.000 0.458 55 D N 7.575 128.037 120.400 0.103 0.000 2.198 55 D HA 0.534 5.174 4.640 0.000 0.000 0.245 55 D C -0.260 176.053 176.300 0.022 0.000 1.079 55 D CA 0.023 54.074 54.000 0.085 0.000 0.854 55 D CB 2.149 43.042 40.800 0.155 0.000 1.148 55 D HN 0.288 nan 8.370 nan 0.000 0.456 56 I N 2.024 122.617 120.570 0.039 0.000 2.410 56 I HA 0.253 4.423 4.170 0.000 0.000 0.286 56 I C 0.198 176.330 176.117 0.026 0.000 1.009 56 I CA -0.529 60.801 61.300 0.050 0.000 1.111 56 I CB 1.460 39.519 38.000 0.097 0.000 1.262 56 I HN 0.076 nan 8.210 nan 0.000 0.443 57 E N 3.830 124.010 120.200 -0.034 0.000 2.320 57 E HA 0.652 5.002 4.350 0.000 0.000 0.264 57 E C -0.976 175.458 176.600 -0.276 0.000 0.923 57 E CA -0.736 55.606 56.400 -0.097 0.000 0.796 57 E CB 2.669 32.317 29.700 -0.086 0.000 1.262 57 E HN 0.635 nan 8.360 nan 0.000 0.428 58 S N -0.246 115.279 115.700 -0.291 0.000 2.632 58 S HA 0.814 5.284 4.470 0.000 0.000 0.289 58 S C -0.678 173.805 174.600 -0.194 0.000 1.115 58 S CA -0.687 57.232 58.200 -0.467 0.000 0.889 58 S CB 1.549 64.458 63.200 -0.485 0.000 1.116 58 S HN 0.448 nan 8.310 nan 0.000 0.486 59 V N -2.505 117.327 119.914 -0.136 0.000 3.159 59 V HA 0.661 4.781 4.120 0.000 0.000 0.308 59 V C -2.651 173.476 176.094 0.055 0.000 1.190 59 V CA -2.252 60.033 62.300 -0.024 0.000 1.037 59 V CB 0.814 32.625 31.823 -0.021 0.000 1.060 59 V HN 0.622 nan 8.190 nan 0.000 0.437 60 P HA 0.127 nan 4.420 nan 0.000 0.211 60 P C 0.642 178.132 177.300 0.317 0.000 1.179 60 P CA 2.196 65.415 63.100 0.198 0.000 0.910 60 P CB -0.006 31.814 31.700 0.200 0.000 0.785 61 G N -2.775 106.173 108.800 0.246 0.000 2.798 61 G HA2 0.341 4.301 3.960 0.000 0.000 0.286 61 G HA3 0.341 4.301 3.960 0.000 0.000 0.286 61 G C 0.605 175.559 174.900 0.090 0.000 1.389 61 G CA -0.143 45.063 45.100 0.176 0.000 0.894 61 G HN -0.150 nan 8.290 nan 0.000 0.488 62 S N -0.670 115.043 115.700 0.021 0.000 2.399 62 S HA -0.113 4.357 4.470 0.000 0.000 0.231 62 S C 1.567 176.185 174.600 0.031 0.000 1.022 62 S CA 1.137 59.345 58.200 0.013 0.000 0.983 62 S CB -0.276 62.916 63.200 -0.014 0.000 0.803 62 S HN 0.590 nan 8.310 nan 0.000 0.480 63 W N 2.407 123.663 121.300 -0.074 0.000 2.342 63 W HA -0.155 4.505 4.660 0.000 0.000 0.297 63 W C 0.944 177.443 176.519 -0.035 0.000 1.213 63 W CA 1.413 58.725 57.345 -0.054 0.000 1.251 63 W CB -0.131 29.309 29.460 -0.034 0.000 1.136 63 W HN 0.292 nan 8.180 nan 0.000 0.526 64 E N 0.663 120.871 120.200 0.013 0.000 2.481 64 E HA -0.047 4.303 4.350 0.000 0.000 0.195 64 E C 2.112 178.636 176.600 -0.126 0.000 1.047 64 E CA 0.406 56.768 56.400 -0.062 0.000 0.867 64 E CB -0.632 29.105 29.700 0.061 0.000 0.858 64 E HN 0.292 nan 8.360 nan 0.000 0.513 65 L N 0.759 121.903 121.223 -0.132 0.000 1.989 65 L HA -0.165 4.176 4.340 0.000 0.000 0.211 65 L C -0.640 176.131 176.870 -0.165 0.000 1.071 65 L CA 1.603 56.364 54.840 -0.131 0.000 0.749 65 L CB -1.264 40.724 42.059 -0.119 0.000 0.890 65 L HN 0.176 nan 8.230 nan 0.000 0.431 66 P HA -0.190 nan 4.420 nan 0.000 0.215 66 P C 1.361 178.555 177.300 -0.176 0.000 1.153 66 P CA 1.347 64.321 63.100 -0.209 0.000 0.853 66 P CB -0.013 31.522 31.700 -0.275 0.000 0.788 67 Q N -1.042 118.640 119.800 -0.196 0.000 2.083 67 Q HA -0.023 4.318 4.340 0.000 0.000 0.198 67 Q C 2.459 178.406 176.000 -0.088 0.000 0.969 67 Q CA 1.481 57.204 55.803 -0.132 0.000 0.838 67 Q CB -1.087 27.574 28.738 -0.128 0.000 0.900 67 Q HN 0.251 nan 8.270 nan 0.000 0.436 68 G N 1.562 110.309 108.800 -0.089 0.000 2.418 68 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 68 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 68 G C 1.459 176.315 174.900 -0.073 0.000 1.158 68 G CA 0.634 45.692 45.100 -0.069 0.000 0.771 68 G HN 0.206 nan 8.290 nan 0.000 0.545 69 I N 0.015 120.530 120.570 -0.093 0.000 2.286 69 I HA -0.132 4.038 4.170 0.000 0.000 0.248 69 I C 2.851 178.931 176.117 -0.061 0.000 1.115 69 I CA 1.005 62.249 61.300 -0.093 0.000 1.392 69 I CB -0.187 37.748 38.000 -0.109 0.000 1.065 69 I HN 0.115 nan 8.210 nan 0.000 0.418 70 R N 1.205 121.669 120.500 -0.060 0.000 2.075 70 R HA -0.158 4.182 4.340 0.000 0.000 0.232 70 R C 2.365 178.656 176.300 -0.016 0.000 1.126 70 R CA 1.553 57.630 56.100 -0.038 0.000 0.963 70 R CB -0.218 30.052 30.300 -0.051 0.000 0.858 70 R HN 0.338 nan 8.270 nan 0.000 0.435 71 A N 0.284 123.093 122.820 -0.019 0.000 1.877 71 A HA -0.135 4.185 4.320 0.000 0.000 0.216 71 A C 2.244 179.841 177.584 0.022 0.000 1.186 71 A CA 1.955 53.991 52.037 -0.001 0.000 0.620 71 A CB -0.599 18.398 19.000 -0.006 0.000 0.822 71 A HN 0.420 nan 8.150 nan 0.000 0.443 72 S N -0.073 115.640 115.700 0.022 0.000 2.382 72 S HA -0.123 4.347 4.470 0.000 0.000 0.228 72 S C 1.780 176.482 174.600 0.171 0.000 1.027 72 S CA 1.410 59.657 58.200 0.078 0.000 0.991 72 S CB -0.581 62.631 63.200 0.020 0.000 0.823 72 S HN 0.756 nan 8.310 nan 0.000 0.469 73 I N -0.786 119.859 120.570 0.124 0.000 3.291 73 I HA 0.193 4.363 4.170 0.000 0.000 0.279 73 I C 1.877 178.051 176.117 0.096 0.000 1.294 73 I CA 0.635 62.043 61.300 0.180 0.000 1.428 73 I CB -0.338 37.739 38.000 0.127 0.000 1.070 73 I HN 0.156 nan 8.210 nan 0.000 0.478 74 A N 1.642 124.498 122.820 0.060 0.000 1.984 74 A HA 0.076 4.396 4.320 0.000 0.000 0.214 74 A C 2.471 180.070 177.584 0.025 0.000 1.173 74 A CA 0.437 52.492 52.037 0.030 0.000 0.673 74 A CB -0.270 18.740 19.000 0.017 0.000 0.830 74 A HN 0.379 nan 8.150 nan 0.000 0.453 75 R N -0.383 120.141 120.500 0.041 0.000 2.055 75 R HA 0.059 4.399 4.340 0.000 0.000 0.226 75 R C -0.038 176.259 176.300 -0.005 0.000 1.135 75 R CA 0.957 57.072 56.100 0.025 0.000 0.959 75 R CB -0.066 30.259 30.300 0.043 0.000 0.854 75 R HN 0.466 nan 8.270 nan 0.000 0.431 76 N N -0.531 118.163 118.700 -0.010 0.000 2.531 76 N HA 0.216 4.956 4.740 0.000 0.000 0.290 76 N C -1.005 174.329 175.510 -0.292 0.000 1.257 76 N CA -0.324 52.612 53.050 -0.190 0.000 0.863 76 N CB 1.827 40.109 38.487 -0.342 0.000 1.320 76 N HN -0.178 nan 8.380 nan 0.000 0.538 77 T N 1.272 115.560 114.554 -0.444 0.000 2.758 77 T HA 0.504 4.854 4.350 0.000 0.000 0.285 77 T C -0.972 173.418 174.700 -0.517 0.000 0.981 77 T CA -0.162 61.742 62.100 -0.327 0.000 0.965 77 T CB -0.040 68.722 68.868 -0.178 0.000 0.927 77 T HN 0.225 nan 8.240 nan 0.000 0.448 78 Y N 0.781 121.077 120.300 -0.007 0.000 2.536 78 Y HA 0.346 4.896 4.550 0.000 0.000 0.347 78 Y C 0.811 176.707 175.900 -0.007 0.000 1.000 78 Y CA -1.253 56.844 58.100 -0.005 0.000 1.051 78 Y CB 1.544 40.000 38.460 -0.006 0.000 1.259 78 Y HN 0.572 nan 8.280 nan 0.000 0.468 79 D N 0.816 121.313 120.400 0.163 0.000 2.305 79 D HA 0.383 5.023 4.640 0.000 0.000 0.206 79 D C -0.153 176.188 176.300 0.070 0.000 0.974 79 D CA 0.801 54.851 54.000 0.083 0.000 0.871 79 D CB 0.527 41.360 40.800 0.055 0.000 0.947 79 D HN 0.534 nan 8.370 nan 0.000 0.516 80 A N -0.325 122.546 122.820 0.084 0.000 2.597 80 A HA 0.604 4.924 4.320 0.000 0.000 0.292 80 A C -1.701 175.878 177.584 -0.008 0.000 1.057 80 A CA -0.654 51.401 52.037 0.029 0.000 0.674 80 A CB 1.170 20.177 19.000 0.012 0.000 1.278 80 A HN -0.086 nan 8.150 nan 0.000 0.416 81 V N 0.968 120.853 119.914 -0.048 0.000 2.925 81 V HA 0.606 4.726 4.120 0.000 0.000 0.311 81 V C -0.798 175.242 176.094 -0.091 0.000 1.104 81 V CA -0.340 61.898 62.300 -0.103 0.000 0.954 81 V CB 1.942 33.689 31.823 -0.128 0.000 1.022 81 V HN 0.734 nan 8.190 nan 0.000 0.427 82 I N 2.511 123.025 120.570 -0.093 0.000 2.418 82 I HA 0.621 4.791 4.170 0.000 0.000 0.287 82 I C 0.502 176.550 176.117 -0.116 0.000 1.008 82 I CA -0.442 60.801 61.300 -0.095 0.000 1.104 82 I CB 2.008 40.002 38.000 -0.010 0.000 1.264 82 I HN 0.759 nan 8.210 nan 0.000 0.438 83 G N 7.440 116.133 108.800 -0.178 0.000 2.347 83 G HA2 0.712 4.672 3.960 0.000 0.000 0.314 83 G HA3 0.712 4.672 3.960 0.000 0.000 0.314 83 G C -0.698 174.088 174.900 -0.190 0.000 1.126 83 G CA -0.321 44.683 45.100 -0.159 0.000 0.929 83 G HN 0.489 nan 8.290 nan 0.000 0.441 84 I N 2.110 122.638 120.570 -0.070 0.000 2.406 84 I HA 0.705 4.875 4.170 0.000 0.000 0.290 84 I C 0.519 176.670 176.117 0.056 0.000 0.999 84 I CA -0.506 60.784 61.300 -0.017 0.000 1.124 84 I CB 2.303 40.383 38.000 0.135 0.000 1.289 84 I HN 0.610 nan 8.210 nan 0.000 0.441 85 G N 4.475 113.298 108.800 0.039 0.000 2.646 85 G HA2 0.628 4.589 3.960 0.000 0.000 0.291 85 G HA3 0.628 4.589 3.960 0.000 0.000 0.291 85 G C -1.939 173.018 174.900 0.096 0.000 1.445 85 G CA -0.414 44.734 45.100 0.080 0.000 0.814 85 G HN 0.277 nan 8.290 nan 0.000 0.495 86 V N 1.007 120.998 119.914 0.129 0.000 2.482 86 V HA 0.502 4.622 4.120 0.000 0.000 0.295 86 V C -0.384 175.799 176.094 0.148 0.000 1.026 86 V CA -0.499 61.888 62.300 0.144 0.000 0.856 86 V CB 1.345 33.267 31.823 0.165 0.000 1.001 86 V HN 0.615 nan 8.190 nan 0.000 0.424 87 L N 6.104 127.422 121.223 0.160 0.000 2.296 87 L HA 0.633 4.973 4.340 0.000 0.000 0.286 87 L C -0.626 176.453 176.870 0.348 0.000 1.023 87 L CA -0.261 54.714 54.840 0.224 0.000 0.812 87 L CB 1.700 43.859 42.059 0.167 0.000 1.223 87 L HN 0.490 nan 8.230 nan 0.000 0.421 88 I N 3.120 123.842 120.570 0.253 0.000 2.433 88 I HA 0.286 4.456 4.170 0.000 0.000 0.292 88 I C -0.047 175.981 176.117 -0.148 0.000 1.001 88 I CA -1.082 60.250 61.300 0.053 0.000 1.119 88 I CB 1.942 39.980 38.000 0.064 0.000 1.289 88 I HN 0.424 nan 8.210 nan 0.000 0.438 89 K N 4.316 124.278 120.400 -0.731 0.000 2.451 89 K HA 0.337 4.657 4.320 0.000 0.000 0.280 89 K C -0.035 176.407 176.600 -0.263 0.000 1.020 89 K CA 0.280 56.056 56.287 -0.851 0.000 1.008 89 K CB 0.539 32.437 32.500 -1.003 0.000 0.917 89 K HN 0.752 nan 8.250 nan 0.000 0.478 90 G N 1.277 110.021 108.800 -0.093 0.000 3.119 90 G HA2 0.210 4.170 3.960 0.000 0.000 0.206 90 G HA3 0.210 4.170 3.960 0.000 0.000 0.206 90 G C -0.017 174.880 174.900 -0.005 0.000 1.313 90 G CA -0.494 44.598 45.100 -0.014 0.000 1.010 90 G HN 0.556 nan 8.290 nan 0.000 0.578 91 S N -0.605 115.106 115.700 0.019 0.000 2.489 91 S HA 0.060 4.530 4.470 0.000 0.000 0.228 91 S C 1.473 176.098 174.600 0.041 0.000 0.995 91 S CA 1.130 59.343 58.200 0.021 0.000 0.934 91 S CB -0.285 62.928 63.200 0.021 0.000 0.771 91 S HN 0.953 nan 8.310 nan 0.000 0.522 92 T N -0.797 113.799 114.554 0.068 0.000 2.893 92 T HA 0.429 4.779 4.350 0.000 0.000 0.279 92 T C 0.729 175.502 174.700 0.122 0.000 0.991 92 T CA -0.781 61.376 62.100 0.096 0.000 0.950 92 T CB 0.505 69.441 68.868 0.113 0.000 1.223 92 T HN -0.143 nan 8.240 nan 0.000 0.585 93 M N 0.355 120.041 119.600 0.143 0.000 2.568 93 M HA 0.140 4.620 4.480 0.000 0.000 0.226 93 M C 1.477 177.847 176.300 0.117 0.000 1.148 93 M CA 0.343 55.703 55.300 0.100 0.000 1.007 93 M CB -2.015 30.693 32.600 0.181 0.000 1.651 93 M HN 0.932 nan 8.290 nan 0.000 0.488 94 H N 0.638 119.772 119.070 0.106 0.000 2.289 94 H HA -0.243 4.313 4.556 0.000 0.000 0.296 94 H C 1.802 177.168 175.328 0.064 0.000 1.091 94 H CA 2.615 58.718 56.048 0.092 0.000 1.274 94 H CB -0.226 29.565 29.762 0.049 0.000 1.364 94 H HN 0.298 nan 8.280 nan 0.000 0.490 95 F N 1.472 121.425 119.950 0.004 0.000 2.087 95 F HA -0.247 4.280 4.527 0.000 0.000 0.299 95 F C 2.085 177.790 175.800 -0.159 0.000 1.100 95 F CA 2.212 60.179 58.000 -0.055 0.000 1.226 95 F CB -0.318 38.675 39.000 -0.012 0.000 0.983 95 F HN 0.269 nan 8.300 nan 0.000 0.479 96 E N -0.625 119.417 120.200 -0.264 0.000 2.047 96 E HA -0.198 4.152 4.350 0.000 0.000 0.191 96 E C 2.019 178.313 176.600 -0.510 0.000 0.987 96 E CA 1.963 58.071 56.400 -0.487 0.000 0.799 96 E CB -0.671 28.715 29.700 -0.524 0.000 0.752 96 E HN 0.541 nan 8.360 nan 0.000 0.449 97 Y N 0.149 120.359 120.300 -0.149 0.000 2.242 97 Y HA -0.044 4.506 4.550 0.000 0.000 0.291 97 Y C 2.207 178.014 175.900 -0.155 0.000 1.137 97 Y CA 0.936 58.955 58.100 -0.135 0.000 1.181 97 Y CB -0.561 37.830 38.460 -0.114 0.000 0.989 97 Y HN 0.160 nan 8.280 nan 0.000 0.527 98 I N -3.173 117.303 120.570 -0.157 0.000 3.226 98 I HA 0.003 4.173 4.170 0.000 0.000 0.277 98 I C 1.918 177.969 176.117 -0.110 0.000 1.243 98 I CA 0.835 62.088 61.300 -0.079 0.000 1.459 98 I CB -0.256 37.638 38.000 -0.177 0.000 1.093 98 I HN -0.120 nan 8.210 nan 0.000 0.453 99 S N 1.193 116.722 115.700 -0.286 0.000 2.356 99 S HA -0.228 4.242 4.470 0.000 0.000 0.223 99 S C 1.900 176.388 174.600 -0.188 0.000 1.032 99 S CA 1.971 59.977 58.200 -0.324 0.000 1.005 99 S CB -0.358 62.472 63.200 -0.618 0.000 0.867 99 S HN 0.654 nan 8.310 nan 0.000 0.449 100 E N 1.033 121.153 120.200 -0.133 0.000 2.051 100 E HA -0.133 4.217 4.350 0.000 0.000 0.192 100 E C 2.135 178.789 176.600 0.090 0.000 0.991 100 E CA 1.022 57.419 56.400 -0.005 0.000 0.799 100 E CB -0.242 29.492 29.700 0.058 0.000 0.748 100 E HN 0.466 nan 8.360 nan 0.000 0.449 101 A N 0.453 123.327 122.820 0.090 0.000 1.930 101 A HA -0.100 4.220 4.320 0.000 0.000 0.217 101 A C 2.364 179.937 177.584 -0.018 0.000 1.175 101 A CA 1.235 53.331 52.037 0.099 0.000 0.627 101 A CB -0.473 18.654 19.000 0.212 0.000 0.815 101 A HN 0.229 nan 8.150 nan 0.000 0.443 102 V N -0.524 119.354 119.914 -0.061 0.000 2.358 102 V HA -0.200 3.920 4.120 0.000 0.000 0.246 102 V C 2.573 178.583 176.094 -0.140 0.000 1.047 102 V CA 1.865 64.078 62.300 -0.146 0.000 1.035 102 V CB -0.651 31.099 31.823 -0.122 0.000 0.658 102 V HN 0.363 nan 8.190 nan 0.000 0.452 103 V N -0.477 119.355 119.914 -0.137 0.000 2.287 103 V HA -0.281 3.839 4.120 0.000 0.000 0.248 103 V C 2.446 178.424 176.094 -0.193 0.000 1.053 103 V CA 2.101 64.290 62.300 -0.185 0.000 1.027 103 V CB -0.872 30.817 31.823 -0.224 0.000 0.646 103 V HN 0.605 nan 8.190 nan 0.000 0.447 104 H N 0.173 119.186 119.070 -0.094 0.000 2.387 104 H HA -0.087 4.469 4.556 0.000 0.000 0.299 104 H C 2.378 177.645 175.328 -0.101 0.000 1.090 104 H CA 1.640 57.639 56.048 -0.081 0.000 1.332 104 H CB -0.551 29.174 29.762 -0.062 0.000 1.386 104 H HN 0.494 nan 8.280 nan 0.000 0.516 105 G N 0.668 109.452 108.800 -0.026 0.000 2.418 105 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 105 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 105 G C 1.945 176.777 174.900 -0.113 0.000 1.158 105 G CA 0.394 45.431 45.100 -0.106 0.000 0.771 105 G HN 0.266 nan 8.290 nan 0.000 0.545 106 L N -0.553 120.594 121.223 -0.127 0.000 2.093 106 L HA -0.004 4.337 4.340 0.000 0.000 0.208 106 L C 2.788 179.598 176.870 -0.100 0.000 1.085 106 L CA 1.161 55.925 54.840 -0.126 0.000 0.755 106 L CB -0.299 41.671 42.059 -0.148 0.000 0.904 106 L HN 0.276 nan 8.230 nan 0.000 0.435 107 M N 0.073 119.619 119.600 -0.090 0.000 2.132 107 M HA -0.195 4.285 4.480 0.000 0.000 0.263 107 M C 2.354 178.629 176.300 -0.042 0.000 1.065 107 M CA 1.707 56.967 55.300 -0.067 0.000 1.122 107 M CB -0.432 32.130 32.600 -0.062 0.000 1.365 107 M HN 0.005 nan 8.290 nan 0.000 0.411 108 R N -0.665 119.815 120.500 -0.032 0.000 2.073 108 R HA -0.115 4.226 4.340 0.000 0.000 0.234 108 R C 1.793 178.069 176.300 -0.040 0.000 1.134 108 R CA 1.980 58.064 56.100 -0.028 0.000 0.952 108 R CB -0.536 29.748 30.300 -0.027 0.000 0.850 108 R HN 0.360 nan 8.270 nan 0.000 0.433 109 V N 0.498 120.378 119.914 -0.057 0.000 2.490 109 V HA -0.147 3.974 4.120 0.000 0.000 0.250 109 V C 2.351 178.419 176.094 -0.044 0.000 1.061 109 V CA 1.996 64.263 62.300 -0.055 0.000 1.064 109 V CB -0.656 31.122 31.823 -0.074 0.000 0.670 109 V HN 0.684 nan 8.190 nan 0.000 0.461 110 G N -0.516 108.256 108.800 -0.047 0.000 2.394 110 G HA2 -0.137 3.823 3.960 0.000 0.000 0.215 110 G HA3 -0.137 3.823 3.960 0.000 0.000 0.215 110 G C 1.551 176.435 174.900 -0.027 0.000 1.165 110 G CA 0.578 45.655 45.100 -0.039 0.000 0.784 110 G HN 0.465 nan 8.290 nan 0.000 0.535 111 L N 0.302 121.510 121.223 -0.026 0.000 2.109 111 L HA 0.021 4.361 4.340 0.000 0.000 0.207 111 L C 2.413 179.274 176.870 -0.015 0.000 1.086 111 L CA 0.765 55.595 54.840 -0.018 0.000 0.760 111 L CB -0.271 41.779 42.059 -0.014 0.000 0.910 111 L HN 0.061 nan 8.230 nan 0.000 0.437 112 D N -0.232 120.157 120.400 -0.018 0.000 2.084 112 D HA -0.161 4.479 4.640 0.000 0.000 0.196 112 D C 2.409 178.701 176.300 -0.012 0.000 0.985 112 D CA 1.854 55.845 54.000 -0.016 0.000 0.826 112 D CB -0.098 40.690 40.800 -0.020 0.000 0.978 112 D HN 0.273 nan 8.370 nan 0.000 0.456 113 S N -1.115 114.578 115.700 -0.013 0.000 2.436 113 S HA 0.147 4.617 4.470 0.000 0.000 0.228 113 S C 1.863 176.462 174.600 -0.003 0.000 1.014 113 S CA 1.218 59.415 58.200 -0.006 0.000 0.950 113 S CB 0.266 63.464 63.200 -0.003 0.000 0.784 113 S HN 0.360 nan 8.310 nan 0.000 0.504 114 G N 0.114 108.911 108.800 -0.006 0.000 2.176 114 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 114 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 114 G C 0.015 174.915 174.900 0.001 0.000 0.979 114 G CA 0.095 45.193 45.100 -0.003 0.000 0.641 114 G HN 0.801 nan 8.290 nan 0.000 0.530 115 V N 2.066 121.982 119.914 0.003 0.000 2.407 115 V HA 0.464 4.584 4.120 0.000 0.000 0.278 115 V C -1.680 174.411 176.094 -0.005 0.000 1.037 115 V CA -1.710 60.596 62.300 0.010 0.000 0.900 115 V CB 1.550 33.391 31.823 0.030 0.000 0.983 115 V HN 0.106 nan 8.190 nan 0.000 0.459 116 P HA 0.096 nan 4.420 nan 0.000 0.263 116 P C -0.718 176.562 177.300 -0.034 0.000 1.195 116 P CA 0.188 63.277 63.100 -0.019 0.000 0.762 116 P CB 0.449 32.142 31.700 -0.013 0.000 0.799 117 V N 5.905 125.787 119.914 -0.053 0.000 2.378 117 V HA 0.240 4.360 4.120 0.000 0.000 0.288 117 V C 0.175 176.210 176.094 -0.100 0.000 1.016 117 V CA -0.669 61.583 62.300 -0.080 0.000 0.840 117 V CB 1.268 33.037 31.823 -0.090 0.000 0.994 117 V HN 0.376 nan 8.190 nan 0.000 0.431 118 I N 5.447 125.948 120.570 -0.115 0.000 2.371 118 I HA 0.256 4.426 4.170 0.000 0.000 0.290 118 I C 0.049 175.994 176.117 -0.286 0.000 1.028 118 I CA -0.649 60.560 61.300 -0.152 0.000 1.345 118 I CB 1.231 39.174 38.000 -0.096 0.000 1.407 118 I HN 0.460 nan 8.210 nan 0.000 0.501 119 L N 6.601 127.626 121.223 -0.330 0.000 2.369 119 L HA 0.446 4.786 4.340 0.000 0.000 0.279 119 L C 0.822 177.156 176.870 -0.893 0.000 1.108 119 L CA 0.538 55.119 54.840 -0.432 0.000 0.852 119 L CB 0.670 42.560 42.059 -0.282 0.000 1.169 119 L HN 0.737 nan 8.230 nan 0.000 0.452 120 G N 5.514 113.714 108.800 -0.999 0.000 4.547 120 G HA2 0.302 4.262 3.960 0.000 0.000 0.301 120 G HA3 0.302 4.262 3.960 0.000 0.000 0.301 120 G C -0.891 173.509 174.900 -0.835 0.000 1.240 120 G CA -0.268 43.690 45.100 -1.904 0.000 0.970 120 G HN 0.450 nan 8.290 nan 0.000 0.574 121 L N 1.237 122.181 121.223 -0.465 0.000 2.265 121 L HA 0.583 4.923 4.340 0.000 0.000 0.289 121 L C -0.349 176.507 176.870 -0.023 0.000 1.033 121 L CA -0.746 53.994 54.840 -0.166 0.000 0.814 121 L CB 1.048 43.013 42.059 -0.156 0.000 1.203 121 L HN 0.018 nan 8.230 nan 0.000 0.423 122 L N 4.570 125.842 121.223 0.082 0.000 2.292 122 L HA 0.485 4.825 4.340 0.000 0.000 0.284 122 L C 0.093 177.034 176.870 0.118 0.000 1.065 122 L CA -0.492 54.421 54.840 0.122 0.000 0.806 122 L CB 1.316 43.465 42.059 0.149 0.000 1.175 122 L HN 0.672 nan 8.230 nan 0.000 0.431 123 T N 0.627 115.260 114.554 0.132 0.000 3.060 123 T HA 0.538 4.888 4.350 0.000 0.000 0.367 123 T C -0.301 174.581 174.700 0.303 0.000 1.229 123 T CA -0.703 61.539 62.100 0.237 0.000 1.104 123 T CB 0.617 69.536 68.868 0.085 0.000 1.083 123 T HN 0.333 nan 8.240 nan 0.000 0.524 124 V N 1.420 121.488 119.914 0.257 0.000 3.019 124 V HA 0.607 4.727 4.120 0.000 0.000 0.317 124 V C 1.005 177.046 176.094 -0.087 0.000 1.094 124 V CA -1.281 61.076 62.300 0.095 0.000 1.000 124 V CB 1.470 33.333 31.823 0.067 0.000 1.060 124 V HN 0.658 nan 8.190 nan 0.000 0.443 125 L N 1.246 122.404 121.223 -0.108 0.000 2.341 125 L HA 0.263 4.603 4.340 0.000 0.000 0.214 125 L C 0.575 177.356 176.870 -0.148 0.000 1.115 125 L CA 0.926 55.648 54.840 -0.198 0.000 0.820 125 L CB -0.493 41.493 42.059 -0.123 0.000 0.944 125 L HN 1.049 nan 8.230 nan 0.000 0.452 126 N N -3.403 115.252 118.700 -0.075 0.000 3.046 126 N HA 0.035 4.775 4.740 0.000 0.000 0.243 126 N C 0.124 175.633 175.510 -0.001 0.000 1.452 126 N CA -0.673 52.352 53.050 -0.042 0.000 0.882 126 N CB 0.748 39.212 38.487 -0.038 0.000 1.425 126 N HN -0.203 nan 8.380 nan 0.000 0.517 127 E N -0.006 120.202 120.200 0.014 0.000 2.130 127 E HA -0.210 4.140 4.350 0.000 0.000 0.196 127 E C 0.762 177.386 176.600 0.039 0.000 0.998 127 E CA 1.884 58.305 56.400 0.036 0.000 0.806 127 E CB -0.044 29.676 29.700 0.034 0.000 0.738 127 E HN 0.644 nan 8.360 nan 0.000 0.459 128 E N 0.378 120.593 120.200 0.024 0.000 2.077 128 E HA -0.189 4.161 4.350 0.000 0.000 0.193 128 E C 2.142 178.775 176.600 0.056 0.000 0.989 128 E CA 1.470 57.889 56.400 0.030 0.000 0.800 128 E CB -0.214 29.484 29.700 -0.004 0.000 0.746 128 E HN 0.418 nan 8.360 nan 0.000 0.452 129 Q N -0.251 119.571 119.800 0.036 0.000 2.170 129 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 129 Q C 2.157 178.215 176.000 0.098 0.000 0.976 129 Q CA 1.328 57.168 55.803 0.060 0.000 0.858 129 Q CB -0.175 28.581 28.738 0.030 0.000 0.907 129 Q HN 0.317 nan 8.270 nan 0.000 0.433 130 A N 0.842 123.709 122.820 0.078 0.000 1.872 130 A HA -0.109 4.211 4.320 0.000 0.000 0.214 130 A C 2.059 179.688 177.584 0.075 0.000 1.187 130 A CA 0.869 52.952 52.037 0.076 0.000 0.614 130 A CB -0.577 18.473 19.000 0.083 0.000 0.826 130 A HN 0.260 nan 8.150 nan 0.000 0.442 131 L N -2.096 119.178 121.223 0.085 0.000 2.083 131 L HA -0.183 4.157 4.340 0.000 0.000 0.209 131 L C 2.579 179.510 176.870 0.101 0.000 1.083 131 L CA 1.575 56.461 54.840 0.076 0.000 0.752 131 L CB -0.659 41.444 42.059 0.073 0.000 0.899 131 L HN 0.551 nan 8.230 nan 0.000 0.433 132 Y N 1.188 121.491 120.300 0.004 0.000 2.224 132 Y HA -0.201 4.349 4.550 0.000 0.000 0.289 132 Y C 2.503 178.417 175.900 0.022 0.000 1.146 132 Y CA 1.478 59.586 58.100 0.014 0.000 1.182 132 Y CB -0.111 38.360 38.460 0.018 0.000 0.983 132 Y HN -0.014 nan 8.280 nan 0.000 0.524 133 R N -0.537 119.989 120.500 0.043 0.000 2.313 133 R HA 0.180 4.520 4.340 0.000 0.000 0.199 133 R C 1.434 177.688 176.300 -0.078 0.000 0.958 133 R CA 0.517 56.565 56.100 -0.087 0.000 1.047 133 R CB -0.012 30.120 30.300 -0.278 0.000 0.955 133 R HN 0.283 nan 8.270 nan 0.000 0.481 134 A N -0.231 122.545 122.820 -0.072 0.000 2.423 134 A HA 0.361 4.681 4.320 0.000 0.000 0.246 134 A C 1.207 178.715 177.584 -0.127 0.000 1.278 134 A CA 0.386 52.366 52.037 -0.095 0.000 0.903 134 A CB 0.280 19.258 19.000 -0.037 0.000 0.997 134 A HN 0.330 nan 8.150 nan 0.000 0.510 135 G N -1.412 107.291 108.800 -0.161 0.000 2.175 135 G HA2 -0.168 3.792 3.960 0.000 0.000 0.244 135 G HA3 -0.168 3.792 3.960 0.000 0.000 0.244 135 G C -0.098 174.735 174.900 -0.111 0.000 0.982 135 G CA 0.289 45.287 45.100 -0.171 0.000 0.641 135 G HN 0.318 nan 8.290 nan 0.000 0.527 136 L N 0.364 121.549 121.223 -0.064 0.000 2.431 136 L HA 0.571 4.911 4.340 0.000 0.000 0.260 136 L C 1.136 178.034 176.870 0.047 0.000 1.098 136 L CA -0.305 54.532 54.840 -0.005 0.000 0.800 136 L CB 0.357 42.429 42.059 0.021 0.000 1.210 136 L HN 0.254 nan 8.230 nan 0.000 0.465 137 N N 1.549 120.295 118.700 0.077 0.000 2.710 137 N HA -0.227 4.513 4.740 0.000 0.000 0.249 137 N C 0.952 176.582 175.510 0.200 0.000 1.059 137 N CA 1.124 54.256 53.050 0.138 0.000 0.720 137 N CB -1.255 37.340 38.487 0.180 0.000 0.983 137 N HN 1.034 nan 8.380 nan 0.000 0.544 138 G N -2.828 106.026 108.800 0.091 0.000 2.176 138 G HA2 -0.198 3.763 3.960 0.000 0.000 0.253 138 G HA3 -0.198 3.763 3.960 0.000 0.000 0.253 138 G C 0.557 175.417 174.900 -0.068 0.000 0.979 138 G CA 0.760 45.909 45.100 0.081 0.000 0.641 138 G HN 0.911 nan 8.290 nan 0.000 0.530 139 G N -0.949 107.610 108.800 -0.402 0.000 2.588 139 G HA2 0.538 4.498 3.960 0.000 0.000 0.281 139 G HA3 0.538 4.498 3.960 0.000 0.000 0.281 139 G C -0.327 174.337 174.900 -0.394 0.000 1.236 139 G CA 0.076 44.570 45.100 -1.010 0.000 0.969 139 G HN 0.842 nan 8.290 nan 0.000 0.504 140 H N -0.036 118.782 119.070 -0.419 0.000 2.489 140 H HA 0.304 4.861 4.556 0.000 0.000 0.322 140 H C 0.062 175.268 175.328 -0.204 0.000 1.091 140 H CA -0.824 55.067 56.048 -0.262 0.000 1.291 140 H CB 0.928 30.532 29.762 -0.263 0.000 1.436 140 H HN 0.321 nan 8.280 nan 0.000 0.480 141 N N 3.393 121.657 118.700 -0.727 0.000 2.399 141 N HA -0.036 4.705 4.740 0.000 0.000 0.259 141 N C 0.120 175.078 175.510 -0.921 0.000 1.160 141 N CA 0.223 52.914 53.050 -0.599 0.000 0.946 141 N CB 0.052 38.304 38.487 -0.391 0.000 1.156 141 N HN 0.694 nan 8.380 nan 0.000 0.489 142 H N 1.751 120.312 119.070 -0.848 0.000 2.489 142 H HA 0.018 4.575 4.556 0.000 0.000 0.293 142 H C 1.799 176.232 175.328 -1.493 0.000 1.066 142 H CA 1.385 56.816 56.048 -1.027 0.000 1.305 142 H CB 0.097 29.326 29.762 -0.887 0.000 1.386 142 H HN 0.707 nan 8.280 nan 0.000 0.551 143 G N 0.103 108.298 108.800 -1.009 0.000 2.432 143 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 143 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 143 G C 1.448 176.149 174.900 -0.332 0.000 1.135 143 G CA 0.823 45.556 45.100 -0.612 0.000 0.767 143 G HN 0.488 nan 8.290 nan 0.000 0.550 144 N N 0.789 119.276 118.700 -0.356 0.000 2.084 144 N HA -0.114 4.626 4.740 0.000 0.000 0.190 144 N C 1.534 176.979 175.510 -0.109 0.000 1.030 144 N CA 1.126 54.071 53.050 -0.176 0.000 0.849 144 N CB -0.120 38.264 38.487 -0.171 0.000 1.012 144 N HN 0.168 nan 8.380 nan 0.000 0.423 145 D N 0.317 120.583 120.400 -0.224 0.000 2.144 145 D HA -0.150 4.490 4.640 0.000 0.000 0.199 145 D C 1.626 177.984 176.300 0.097 0.000 0.984 145 D CA 0.844 54.801 54.000 -0.072 0.000 0.834 145 D CB -0.249 40.481 40.800 -0.117 0.000 0.955 145 D HN 0.439 nan 8.370 nan 0.000 0.465 146 W N 1.356 122.669 121.300 0.022 0.000 2.388 146 W HA 0.097 4.757 4.660 0.000 0.000 0.294 146 W C 2.517 179.040 176.519 0.006 0.000 1.212 146 W CA 0.697 58.052 57.345 0.016 0.000 1.271 146 W CB -1.423 28.049 29.460 0.020 0.000 1.126 146 W HN 0.001 nan 8.180 nan 0.000 0.535 147 G N -0.035 108.891 108.800 0.211 0.000 2.402 147 G HA2 -0.219 3.742 3.960 0.000 0.000 0.216 147 G HA3 -0.219 3.742 3.960 0.000 0.000 0.216 147 G C 1.767 176.710 174.900 0.071 0.000 1.162 147 G CA 1.379 46.562 45.100 0.138 0.000 0.777 147 G HN 0.202 nan 8.290 nan 0.000 0.539 148 S N 0.906 116.659 115.700 0.089 0.000 2.382 148 S HA 0.006 4.476 4.470 0.000 0.000 0.228 148 S C 2.776 177.326 174.600 -0.082 0.000 1.027 148 S CA 1.162 59.340 58.200 -0.036 0.000 0.991 148 S CB -0.321 62.968 63.200 0.149 0.000 0.823 148 S HN 0.575 nan 8.310 nan 0.000 0.469 149 A N 1.539 124.379 122.820 0.034 0.000 1.902 149 A HA 0.097 4.417 4.320 0.000 0.000 0.217 149 A C 2.349 179.932 177.584 -0.002 0.000 1.181 149 A CA 1.706 53.763 52.037 0.034 0.000 0.623 149 A CB -1.078 17.982 19.000 0.100 0.000 0.818 149 A HN 0.512 nan 8.150 nan 0.000 0.443 150 A N -0.532 122.294 122.820 0.011 0.000 1.877 150 A HA -0.023 4.297 4.320 0.000 0.000 0.216 150 A C 2.249 179.808 177.584 -0.042 0.000 1.186 150 A CA 1.851 53.885 52.037 -0.005 0.000 0.620 150 A CB -1.004 18.007 19.000 0.018 0.000 0.822 150 A HN 0.386 nan 8.150 nan 0.000 0.443 151 V N 0.000 119.851 119.914 -0.105 0.000 2.255 151 V HA -0.297 3.823 4.120 0.000 0.000 0.247 151 V C 2.563 178.588 176.094 -0.115 0.000 1.051 151 V CA 2.422 64.633 62.300 -0.148 0.000 1.018 151 V CB -0.739 30.861 31.823 -0.372 0.000 0.641 151 V HN 0.777 nan 8.190 nan 0.000 0.445 152 E N -0.532 119.591 120.200 -0.129 0.000 2.058 152 E HA -0.255 4.095 4.350 0.000 0.000 0.194 152 E C 2.263 178.842 176.600 -0.036 0.000 0.997 152 E CA 1.559 57.916 56.400 -0.071 0.000 0.801 152 E CB -0.067 29.601 29.700 -0.054 0.000 0.746 152 E HN 0.363 nan 8.360 nan 0.000 0.450 153 M N -0.186 119.397 119.600 -0.028 0.000 2.254 153 M HA -0.014 4.466 4.480 0.000 0.000 0.265 153 M C 2.337 178.631 176.300 -0.010 0.000 1.066 153 M CA 1.285 56.576 55.300 -0.015 0.000 1.123 153 M CB -1.130 31.463 32.600 -0.012 0.000 1.388 153 M HN 0.231 nan 8.290 nan 0.000 0.425 154 G N 0.258 109.050 108.800 -0.012 0.000 2.402 154 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 154 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 154 G C 1.698 176.598 174.900 -0.001 0.000 1.162 154 G CA 0.371 45.471 45.100 0.000 0.000 0.777 154 G HN 0.394 nan 8.290 nan 0.000 0.539 155 L N -0.062 121.156 121.223 -0.009 0.000 2.056 155 L HA -0.007 4.334 4.340 0.000 0.000 0.207 155 L C 2.882 179.751 176.870 -0.003 0.000 1.078 155 L CA 1.156 55.993 54.840 -0.005 0.000 0.749 155 L CB -0.258 41.797 42.059 -0.008 0.000 0.901 155 L HN 0.154 nan 8.230 nan 0.000 0.433 156 K N 0.137 120.535 120.400 -0.005 0.000 2.288 156 K HA -0.030 4.290 4.320 0.000 0.000 0.201 156 K C 2.021 178.620 176.600 -0.001 0.000 1.048 156 K CA 0.985 57.270 56.287 -0.003 0.000 0.956 156 K CB -0.120 32.377 32.500 -0.004 0.000 0.746 156 K HN 0.247 nan 8.250 nan 0.000 0.461 157 A N 1.366 124.186 122.820 -0.001 0.000 2.168 157 A HA 0.009 4.329 4.320 0.000 0.000 0.215 157 A C 0.724 178.309 177.584 0.002 0.000 1.152 157 A CA 0.488 52.525 52.037 0.001 0.000 0.716 157 A CB -0.222 18.781 19.000 0.004 0.000 0.794 157 A HN 0.271 nan 8.150 nan 0.000 0.465 158 L N 0.000 121.224 121.223 0.002 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.841 54.840 0.002 0.000 0.813 158 L CB 0.000 42.060 42.059 0.001 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502