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 2wdv_1_C DATA FIRST_RESID 8 DATA SEQUENCE QRPVNLDLQT IRFPITAIAS ILHRVSGVIT FVAVGILLWL LGTSLSSPEG DATA SEQUENCE FEQASAIMGS FFVKFIMWGI LTALAYHVVV GIRHMMMDFG YLEETFEAGK DATA SEQUENCE RSAKISFVIT VVLSLLAGVL V 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.001 176.000 0.002 0.000 1.003 8 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 8 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 9 R N 2.379 122.881 120.500 0.002 0.000 2.490 9 R HA 0.430 4.770 4.340 0.000 0.000 0.280 9 R C -1.756 174.545 176.300 0.003 0.000 1.077 9 R CA -0.944 55.157 56.100 0.002 0.000 1.065 9 R CB 0.357 30.657 30.300 0.002 0.000 1.003 9 R HN 0.403 nan 8.270 nan 0.000 0.470 10 P HA 0.203 nan 4.420 nan 0.000 0.284 10 P C -1.105 176.197 177.300 0.003 0.000 1.258 10 P CA -0.531 62.571 63.100 0.003 0.000 0.824 10 P CB 1.418 33.119 31.700 0.003 0.000 1.038 11 V N -0.586 119.330 119.914 0.005 0.000 2.962 11 V HA 0.589 4.709 4.120 0.000 0.000 0.313 11 V C -0.667 175.430 176.094 0.005 0.000 1.099 11 V CA -1.040 61.262 62.300 0.004 0.000 0.971 11 V CB 1.990 33.817 31.823 0.006 0.000 1.028 11 V HN 0.572 nan 8.190 nan 0.000 0.430 12 N N 3.618 122.319 118.700 0.002 0.000 2.439 12 N HA 0.385 5.125 4.740 0.000 0.000 0.243 12 N C -0.593 174.920 175.510 0.005 0.000 1.088 12 N CA -0.307 52.743 53.050 0.001 0.000 0.940 12 N CB 0.988 39.471 38.487 -0.006 0.000 1.180 12 N HN 0.759 nan 8.380 nan 0.000 0.505 13 L N 2.857 124.087 121.223 0.013 0.000 3.431 13 L HA 0.304 4.644 4.340 0.000 0.000 0.316 13 L C -0.377 176.513 176.870 0.034 0.000 1.305 13 L CA -0.236 54.618 54.840 0.024 0.000 0.995 13 L CB -0.021 42.056 42.059 0.030 0.000 1.411 13 L HN 0.459 nan 8.230 nan 0.000 0.610 14 D N 0.680 121.094 120.400 0.024 0.000 2.398 14 D HA 0.019 4.659 4.640 0.000 0.000 0.250 14 D C 1.483 177.809 176.300 0.042 0.000 1.287 14 D CA 0.235 54.253 54.000 0.030 0.000 0.992 14 D CB 0.406 41.217 40.800 0.017 0.000 1.071 14 D HN 0.287 nan 8.370 nan 0.000 0.514 15 L N 2.561 123.833 121.223 0.082 0.000 2.197 15 L HA -0.246 4.094 4.340 0.000 0.000 0.215 15 L C 2.331 179.287 176.870 0.142 0.000 1.095 15 L CA 1.138 56.071 54.840 0.155 0.000 0.764 15 L CB -0.268 41.919 42.059 0.213 0.000 0.897 15 L HN 0.437 nan 8.230 nan 0.000 0.436 16 Q N -0.769 119.084 119.800 0.089 0.000 2.297 16 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 16 Q C 1.806 177.826 176.000 0.033 0.000 0.962 16 Q CA 1.683 57.529 55.803 0.072 0.000 0.879 16 Q CB -0.067 28.702 28.738 0.052 0.000 0.947 16 Q HN 0.636 nan 8.270 nan 0.000 0.462 17 T N -2.473 112.083 114.554 0.003 0.000 3.163 17 T HA 0.350 4.700 4.350 0.000 0.000 0.252 17 T C 0.430 175.085 174.700 -0.075 0.000 1.056 17 T CA -0.144 61.941 62.100 -0.025 0.000 0.947 17 T CB 0.000 68.856 68.868 -0.021 0.000 1.016 17 T HN -0.035 nan 8.240 nan 0.000 0.554 18 I N 1.883 122.372 120.570 -0.136 0.000 2.465 18 I HA 0.469 4.639 4.170 0.000 0.000 0.291 18 I C -0.305 175.571 176.117 -0.401 0.000 1.014 18 I CA -1.380 59.742 61.300 -0.297 0.000 1.093 18 I CB 1.862 39.598 38.000 -0.439 0.000 1.267 18 I HN -0.118 nan 8.210 nan 0.000 0.431 19 R N 4.784 125.098 120.500 -0.310 0.000 2.442 19 R HA 0.306 4.646 4.340 0.000 0.000 0.291 19 R C -1.238 174.857 176.300 -0.342 0.000 1.069 19 R CA -0.011 55.965 56.100 -0.207 0.000 1.022 19 R CB -0.075 30.172 30.300 -0.087 0.000 0.976 19 R HN 0.270 nan 8.270 nan 0.000 0.443 20 F N 4.320 124.303 119.950 0.054 0.000 2.449 20 F HA 0.367 4.894 4.527 0.000 0.000 0.342 20 F C -1.232 174.625 175.800 0.095 0.000 1.127 20 F CA -2.272 55.769 58.000 0.068 0.000 0.975 20 F CB 1.048 40.088 39.000 0.066 0.000 1.146 20 F HN 0.391 nan 8.300 nan 0.000 0.444 21 P HA 0.202 nan 4.420 nan 0.000 0.277 21 P C 1.256 178.704 177.300 0.247 0.000 1.276 21 P CA -0.328 62.939 63.100 0.279 0.000 0.788 21 P CB 1.312 33.243 31.700 0.386 0.000 1.114 22 I N -0.115 120.563 120.570 0.179 0.000 2.353 22 I HA -0.206 3.964 4.170 0.000 0.000 0.248 22 I C 1.973 178.166 176.117 0.126 0.000 1.119 22 I CA 1.920 63.309 61.300 0.148 0.000 1.417 22 I CB -0.356 37.682 38.000 0.064 0.000 1.078 22 I HN 0.442 nan 8.210 nan 0.000 0.421 23 T N -0.473 114.138 114.554 0.096 0.000 2.759 23 T HA -0.127 4.223 4.350 0.000 0.000 0.269 23 T C 1.909 176.687 174.700 0.129 0.000 1.042 23 T CA 1.072 63.219 62.100 0.079 0.000 1.140 23 T CB -0.679 68.259 68.868 0.117 0.000 0.864 23 T HN 0.406 nan 8.240 nan 0.000 0.455 24 A N 1.859 124.788 122.820 0.181 0.000 1.873 24 A HA 0.124 4.444 4.320 0.000 0.000 0.215 24 A C 2.436 180.076 177.584 0.093 0.000 1.186 24 A CA 1.099 53.232 52.037 0.160 0.000 0.616 24 A CB -0.648 18.518 19.000 0.276 0.000 0.823 24 A HN 0.450 nan 8.150 nan 0.000 0.442 25 I N 0.176 120.819 120.570 0.122 0.000 2.163 25 I HA -0.292 3.879 4.170 0.000 0.000 0.243 25 I C 3.014 179.252 176.117 0.201 0.000 1.085 25 I CA 1.543 62.904 61.300 0.103 0.000 1.347 25 I CB -1.549 36.544 38.000 0.156 0.000 1.044 25 I HN 0.383 nan 8.210 nan 0.000 0.408 26 A N 0.038 123.053 122.820 0.325 0.000 1.927 26 A HA -0.297 4.023 4.320 0.000 0.000 0.220 26 A C 2.637 180.437 177.584 0.360 0.000 1.185 26 A CA 2.674 54.984 52.037 0.456 0.000 0.639 26 A CB -0.922 18.220 19.000 0.237 0.000 0.820 26 A HN 0.445 nan 8.150 nan 0.000 0.451 27 S N -1.181 114.648 115.700 0.215 0.000 2.377 27 S HA -0.078 4.392 4.470 0.000 0.000 0.223 27 S C 1.884 176.601 174.600 0.194 0.000 1.030 27 S CA 1.063 59.385 58.200 0.203 0.000 0.970 27 S CB -0.412 62.865 63.200 0.129 0.000 0.830 27 S HN 0.559 nan 8.310 nan 0.000 0.473 28 I N 1.598 122.223 120.570 0.092 0.000 2.361 28 I HA -0.072 4.098 4.170 0.000 0.000 0.251 28 I C 1.859 177.998 176.117 0.037 0.000 1.133 28 I CA 1.324 62.638 61.300 0.025 0.000 1.413 28 I CB -0.254 37.690 38.000 -0.094 0.000 1.073 28 I HN 0.320 nan 8.210 nan 0.000 0.424 29 L N -0.280 120.974 121.223 0.053 0.000 2.017 29 L HA -0.259 4.081 4.340 0.000 0.000 0.208 29 L C 2.633 179.572 176.870 0.115 0.000 1.073 29 L CA 1.867 56.676 54.840 -0.050 0.000 0.745 29 L CB -0.924 40.981 42.059 -0.256 0.000 0.894 29 L HN 0.379 nan 8.230 nan 0.000 0.432 30 H N 0.138 119.398 119.070 0.315 0.000 2.352 30 H HA -0.238 4.318 4.556 0.000 0.000 0.299 30 H C 2.407 177.901 175.328 0.276 0.000 1.097 30 H CA 2.180 58.473 56.048 0.408 0.000 1.311 30 H CB 0.060 30.003 29.762 0.303 0.000 1.377 30 H HN 0.107 nan 8.280 nan 0.000 0.504 31 R N -0.237 120.374 120.500 0.186 0.000 2.073 31 R HA -0.107 4.233 4.340 0.000 0.000 0.234 31 R C 2.157 178.449 176.300 -0.014 0.000 1.134 31 R CA 1.665 57.804 56.100 0.066 0.000 0.952 31 R CB -0.471 29.872 30.300 0.072 0.000 0.850 31 R HN 0.253 nan 8.270 nan 0.000 0.433 32 V N 1.290 121.194 119.914 -0.017 0.000 2.287 32 V HA -0.304 3.816 4.120 0.000 0.000 0.248 32 V C 2.516 178.556 176.094 -0.090 0.000 1.053 32 V CA 2.238 64.502 62.300 -0.061 0.000 1.027 32 V CB -0.662 31.110 31.823 -0.084 0.000 0.646 32 V HN 0.691 nan 8.190 nan 0.000 0.447 33 S N 0.646 116.297 115.700 -0.081 0.000 2.400 33 S HA -0.120 4.350 4.470 0.000 0.000 0.232 33 S C 2.029 176.500 174.600 -0.215 0.000 1.025 33 S CA 1.551 59.698 58.200 -0.088 0.000 0.993 33 S CB -0.819 62.427 63.200 0.077 0.000 0.808 33 S HN 0.575 nan 8.310 nan 0.000 0.478 34 G N 1.227 109.838 108.800 -0.315 0.000 2.394 34 G HA2 -0.060 3.900 3.960 0.000 0.000 0.214 34 G HA3 -0.060 3.900 3.960 0.000 0.000 0.214 34 G C 1.443 176.195 174.900 -0.246 0.000 1.176 34 G CA 0.840 45.600 45.100 -0.566 0.000 0.786 34 G HN 0.474 nan 8.290 nan 0.000 0.533 35 V N 1.227 121.065 119.914 -0.127 0.000 2.295 35 V HA -0.163 3.957 4.120 0.000 0.000 0.246 35 V C 2.781 178.888 176.094 0.020 0.000 1.049 35 V CA 1.503 63.791 62.300 -0.021 0.000 1.024 35 V CB -0.435 31.375 31.823 -0.021 0.000 0.648 35 V HN 0.379 nan 8.190 nan 0.000 0.447 36 I N 0.036 120.572 120.570 -0.056 0.000 2.091 36 I HA -0.316 3.854 4.170 0.000 0.000 0.239 36 I C 2.586 178.651 176.117 -0.086 0.000 1.061 36 I CA 2.204 63.458 61.300 -0.078 0.000 1.317 36 I CB -0.723 37.207 38.000 -0.116 0.000 1.031 36 I HN 0.309 nan 8.210 nan 0.000 0.401 37 T N 0.902 115.386 114.554 -0.116 0.000 2.759 37 T HA -0.237 4.113 4.350 0.000 0.000 0.269 37 T C 1.608 176.279 174.700 -0.048 0.000 1.042 37 T CA 1.563 63.595 62.100 -0.114 0.000 1.140 37 T CB -0.455 68.305 68.868 -0.180 0.000 0.864 37 T HN 0.325 nan 8.240 nan 0.000 0.455 38 F N 2.094 121.954 119.950 -0.150 0.000 2.069 38 F HA -0.145 4.382 4.527 0.000 0.000 0.298 38 F C 2.164 177.916 175.800 -0.080 0.000 1.113 38 F CA 0.934 58.870 58.000 -0.106 0.000 1.214 38 F CB -0.781 38.158 39.000 -0.102 0.000 0.978 38 F HN -0.051 nan 8.300 nan 0.000 0.474 39 V N 0.742 120.438 119.914 -0.363 0.000 2.490 39 V HA -0.248 3.872 4.120 0.000 0.000 0.250 39 V C 2.756 178.689 176.094 -0.268 0.000 1.061 39 V CA 1.549 63.609 62.300 -0.400 0.000 1.064 39 V CB -1.653 30.050 31.823 -0.200 0.000 0.670 39 V HN 0.530 nan 8.190 nan 0.000 0.461 40 A N -0.120 122.589 122.820 -0.185 0.000 1.930 40 A HA -0.129 4.191 4.320 0.000 0.000 0.217 40 A C 2.388 179.902 177.584 -0.116 0.000 1.175 40 A CA 1.828 53.784 52.037 -0.134 0.000 0.627 40 A CB -0.568 18.362 19.000 -0.116 0.000 0.815 40 A HN 0.338 nan 8.150 nan 0.000 0.443 41 V N -0.011 119.824 119.914 -0.131 0.000 2.343 41 V HA -0.201 3.919 4.120 0.000 0.000 0.247 41 V C 2.804 178.848 176.094 -0.084 0.000 1.051 41 V CA 1.973 64.220 62.300 -0.088 0.000 1.036 41 V CB -1.427 30.356 31.823 -0.068 0.000 0.654 41 V HN 0.608 nan 8.190 nan 0.000 0.451 42 G N -0.207 108.501 108.800 -0.152 0.000 2.421 42 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 42 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 42 G C 1.590 176.480 174.900 -0.016 0.000 1.171 42 G CA 1.065 46.099 45.100 -0.110 0.000 0.775 42 G HN 0.476 nan 8.290 nan 0.000 0.543 43 I N 0.389 120.939 120.570 -0.033 0.000 2.127 43 I HA -0.157 4.013 4.170 0.000 0.000 0.241 43 I C 2.765 178.967 176.117 0.143 0.000 1.075 43 I CA 0.785 62.128 61.300 0.072 0.000 1.334 43 I CB -0.231 37.769 38.000 -0.000 0.000 1.040 43 I HN 0.121 nan 8.210 nan 0.000 0.405 44 L N 0.060 121.308 121.223 0.041 0.000 2.042 44 L HA -0.256 4.084 4.340 0.000 0.000 0.210 44 L C 2.568 179.458 176.870 0.034 0.000 1.076 44 L CA 1.390 56.244 54.840 0.022 0.000 0.749 44 L CB -0.509 41.543 42.059 -0.012 0.000 0.893 44 L HN 0.323 nan 8.230 nan 0.000 0.432 45 L N -1.376 119.877 121.223 0.050 0.000 2.017 45 L HA -0.256 4.084 4.340 0.000 0.000 0.208 45 L C 2.489 179.414 176.870 0.092 0.000 1.073 45 L CA 1.622 56.493 54.840 0.052 0.000 0.745 45 L CB -0.573 41.513 42.059 0.045 0.000 0.894 45 L HN 0.435 nan 8.230 nan 0.000 0.432 46 W N 0.661 121.933 121.300 -0.046 0.000 2.321 46 W HA -0.292 4.368 4.660 -0.000 0.000 0.306 46 W C 2.224 178.724 176.519 -0.033 0.000 1.217 46 W CA 1.722 59.044 57.345 -0.038 0.000 1.257 46 W CB -0.343 29.090 29.460 -0.046 0.000 1.145 46 W HN 0.061 nan 8.180 nan 0.000 0.509 47 L N 0.510 121.598 121.223 -0.226 0.000 2.017 47 L HA -0.143 4.197 4.340 0.000 0.000 0.208 47 L C 2.541 179.244 176.870 -0.277 0.000 1.073 47 L CA 2.116 56.700 54.840 -0.426 0.000 0.745 47 L CB -1.258 40.673 42.059 -0.212 0.000 0.894 47 L HN 0.183 nan 8.230 nan 0.000 0.432 48 L N -0.399 120.744 121.223 -0.135 0.000 2.042 48 L HA -0.075 4.265 4.340 0.000 0.000 0.210 48 L C 2.286 179.108 176.870 -0.079 0.000 1.076 48 L CA 2.144 56.937 54.840 -0.078 0.000 0.749 48 L CB -1.276 40.765 42.059 -0.031 0.000 0.893 48 L HN 0.292 nan 8.230 nan 0.000 0.432 49 G N -2.118 106.630 108.800 -0.088 0.000 2.422 49 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 49 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 49 G C 1.478 176.318 174.900 -0.100 0.000 1.146 49 G CA 1.114 46.177 45.100 -0.062 0.000 0.769 49 G HN 0.421 nan 8.290 nan 0.000 0.547 50 T N 1.107 115.532 114.554 -0.215 0.000 2.777 50 T HA -0.126 4.224 4.350 0.000 0.000 0.266 50 T C 2.700 177.329 174.700 -0.119 0.000 1.040 50 T CA 1.807 63.771 62.100 -0.227 0.000 1.141 50 T CB -0.292 68.313 68.868 -0.439 0.000 0.868 50 T HN 0.505 nan 8.240 nan 0.000 0.444 51 S N 0.258 115.897 115.700 -0.102 0.000 2.660 51 S HA 0.209 4.679 4.470 0.000 0.000 0.223 51 S C 1.409 176.083 174.600 0.124 0.000 0.963 51 S CA 0.231 58.447 58.200 0.027 0.000 0.932 51 S CB -0.374 62.823 63.200 -0.004 0.000 0.775 51 S HN 0.448 nan 8.310 nan 0.000 0.531 52 L N 0.750 121.998 121.223 0.042 0.000 2.993 52 L HA 0.211 4.551 4.340 0.000 0.000 0.264 52 L C 2.274 179.154 176.870 0.017 0.000 1.154 52 L CA 0.604 55.465 54.840 0.035 0.000 0.972 52 L CB 0.056 42.125 42.059 0.017 0.000 1.373 52 L HN 0.418 nan 8.230 nan 0.000 0.564 53 S N -0.448 115.258 115.700 0.010 0.000 2.428 53 S HA 0.012 4.482 4.470 0.000 0.000 0.230 53 S C 0.844 175.450 174.600 0.010 0.000 1.014 53 S CA 0.518 58.721 58.200 0.005 0.000 0.957 53 S CB -0.127 63.072 63.200 -0.001 0.000 0.784 53 S HN 0.443 nan 8.310 nan 0.000 0.499 54 S N -0.667 115.045 115.700 0.020 0.000 2.636 54 S HA 0.521 4.991 4.470 0.000 0.000 0.266 54 S C -3.024 171.597 174.600 0.036 0.000 1.147 54 S CA -1.045 57.166 58.200 0.018 0.000 0.815 54 S CB 0.864 64.073 63.200 0.016 0.000 1.119 54 S HN -0.001 nan 8.310 nan 0.000 0.470 55 P HA 0.024 nan 4.420 nan 0.000 0.218 55 P C 1.094 178.447 177.300 0.089 0.000 1.149 55 P CA 1.163 64.274 63.100 0.017 0.000 0.817 55 P CB 0.130 31.825 31.700 -0.009 0.000 0.785 56 E N -0.491 119.748 120.200 0.066 0.000 2.190 56 E HA -0.024 4.326 4.350 0.000 0.000 0.191 56 E C 2.133 178.768 176.600 0.058 0.000 0.978 56 E CA 0.707 57.145 56.400 0.063 0.000 0.839 56 E CB -0.669 29.051 29.700 0.035 0.000 0.787 56 E HN 0.108 nan 8.360 nan 0.000 0.473 57 G N 0.935 109.765 108.800 0.051 0.000 2.421 57 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 57 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 57 G C 1.345 176.260 174.900 0.024 0.000 1.171 57 G CA 0.709 45.819 45.100 0.017 0.000 0.775 57 G HN 0.390 nan 8.290 nan 0.000 0.543 58 F N 1.497 121.411 119.950 -0.060 0.000 2.095 58 F HA -0.092 4.435 4.527 0.000 0.000 0.298 58 F C 2.664 178.434 175.800 -0.050 0.000 1.104 58 F CA 2.226 60.190 58.000 -0.060 0.000 1.232 58 F CB -0.117 38.857 39.000 -0.044 0.000 0.987 58 F HN 0.233 nan 8.300 nan 0.000 0.475 59 E N -0.282 120.024 120.200 0.177 0.000 2.097 59 E HA -0.340 4.010 4.350 0.000 0.000 0.196 59 E C 2.213 178.764 176.600 -0.081 0.000 1.000 59 E CA 1.618 58.054 56.400 0.059 0.000 0.804 59 E CB -0.344 29.416 29.700 0.100 0.000 0.740 59 E HN 0.621 nan 8.360 nan 0.000 0.454 60 Q N 0.131 119.888 119.800 -0.072 0.000 2.123 60 Q HA -0.125 4.215 4.340 0.000 0.000 0.199 60 Q C 2.095 177.997 176.000 -0.163 0.000 0.966 60 Q CA 1.154 56.903 55.803 -0.090 0.000 0.845 60 Q CB -0.052 28.649 28.738 -0.063 0.000 0.907 60 Q HN 0.225 nan 8.270 nan 0.000 0.439 61 A N 0.215 122.887 122.820 -0.245 0.000 1.933 61 A HA -0.166 4.154 4.320 0.000 0.000 0.218 61 A C 2.219 179.603 177.584 -0.334 0.000 1.175 61 A CA 1.743 53.590 52.037 -0.317 0.000 0.628 61 A CB -0.572 18.209 19.000 -0.366 0.000 0.814 61 A HN 0.454 nan 8.150 nan 0.000 0.444 62 S N 0.294 115.731 115.700 -0.439 0.000 2.368 62 S HA -0.070 4.400 4.470 0.000 0.000 0.225 62 S C 2.254 176.751 174.600 -0.173 0.000 1.030 62 S CA 1.230 59.220 58.200 -0.349 0.000 0.999 62 S CB -0.499 62.486 63.200 -0.359 0.000 0.844 62 S HN 0.809 nan 8.310 nan 0.000 0.459 63 A N 1.526 124.266 122.820 -0.133 0.000 1.898 63 A HA 0.028 4.348 4.320 0.000 0.000 0.216 63 A C 2.087 179.641 177.584 -0.049 0.000 1.181 63 A CA 1.041 53.039 52.037 -0.065 0.000 0.620 63 A CB -0.703 18.272 19.000 -0.042 0.000 0.819 63 A HN 0.471 nan 8.150 nan 0.000 0.442 64 I N -0.636 119.888 120.570 -0.076 0.000 2.264 64 I HA -0.268 3.902 4.170 0.000 0.000 0.248 64 I C 2.363 178.457 176.117 -0.039 0.000 1.111 64 I CA 1.057 62.328 61.300 -0.049 0.000 1.382 64 I CB -0.252 37.694 38.000 -0.090 0.000 1.060 64 I HN 0.255 nan 8.210 nan 0.000 0.418 65 M N 0.217 119.774 119.600 -0.072 0.000 2.476 65 M HA -0.037 4.443 4.480 0.000 0.000 0.262 65 M C 2.263 178.561 176.300 -0.004 0.000 1.079 65 M CA 1.135 56.406 55.300 -0.048 0.000 1.104 65 M CB -1.468 31.084 32.600 -0.079 0.000 1.409 65 M HN 0.297 nan 8.290 nan 0.000 0.467 66 G N -0.511 108.289 108.800 0.000 0.000 2.403 66 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 66 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 66 G C 0.836 175.782 174.900 0.077 0.000 1.154 66 G CA 0.467 45.587 45.100 0.032 0.000 0.784 66 G HN 0.509 nan 8.290 nan 0.000 0.538 67 S N 0.032 115.781 115.700 0.082 0.000 2.575 67 S HA -0.003 4.467 4.470 0.000 0.000 0.295 67 S C 1.188 175.896 174.600 0.179 0.000 1.267 67 S CA -0.305 57.975 58.200 0.132 0.000 1.074 67 S CB 0.071 63.346 63.200 0.125 0.000 0.829 67 S HN 0.359 nan 8.310 nan 0.000 0.497 68 F N 7.026 127.039 119.950 0.106 0.000 2.126 68 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 68 F C 1.400 177.318 175.800 0.198 0.000 1.096 68 F CA 1.724 59.794 58.000 0.117 0.000 1.255 68 F CB -0.859 38.190 39.000 0.082 0.000 0.997 68 F HN 0.774 nan 8.300 nan 0.000 0.479 69 F N 0.747 120.473 119.950 -0.373 0.000 2.126 69 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 69 F C 2.126 177.844 175.800 -0.136 0.000 1.096 69 F CA 1.836 59.591 58.000 -0.409 0.000 1.255 69 F CB -1.003 37.883 39.000 -0.190 0.000 0.997 69 F HN -0.103 nan 8.300 nan 0.000 0.479 70 V N 0.446 120.247 119.914 -0.189 0.000 2.358 70 V HA -0.279 3.841 4.120 0.000 0.000 0.246 70 V C 2.384 178.407 176.094 -0.117 0.000 1.047 70 V CA 2.123 64.300 62.300 -0.206 0.000 1.035 70 V CB -0.622 31.165 31.823 -0.060 0.000 0.658 70 V HN 0.254 nan 8.190 nan 0.000 0.452 71 K N -0.637 119.755 120.400 -0.014 0.000 2.103 71 K HA -0.207 4.113 4.320 0.000 0.000 0.207 71 K C 2.026 178.695 176.600 0.115 0.000 1.048 71 K CA 1.918 58.248 56.287 0.072 0.000 0.930 71 K CB -0.342 32.255 32.500 0.162 0.000 0.716 71 K HN 0.473 nan 8.250 nan 0.000 0.444 72 F N 1.669 121.559 119.950 -0.100 0.000 2.084 72 F HA -0.135 4.392 4.527 -0.000 0.000 0.296 72 F C 1.847 177.681 175.800 0.057 0.000 1.111 72 F CA 1.258 59.246 58.000 -0.019 0.000 1.224 72 F CB -0.254 38.609 39.000 -0.229 0.000 0.991 72 F HN -0.126 nan 8.300 nan 0.000 0.471 73 I N -0.057 120.343 120.570 -0.283 0.000 2.151 73 I HA -0.363 3.807 4.170 0.000 0.000 0.243 73 I C 2.462 178.423 176.117 -0.261 0.000 1.080 73 I CA 1.849 62.925 61.300 -0.373 0.000 1.339 73 I CB -0.483 37.284 38.000 -0.388 0.000 1.039 73 I HN 0.329 nan 8.210 nan 0.000 0.409 74 M N 0.301 119.814 119.600 -0.146 0.000 2.117 74 M HA -0.258 4.222 4.480 0.000 0.000 0.262 74 M C 2.012 178.282 176.300 -0.051 0.000 1.065 74 M CA 1.878 57.130 55.300 -0.081 0.000 1.114 74 M CB -0.785 31.800 32.600 -0.024 0.000 1.361 74 M HN 0.405 nan 8.290 nan 0.000 0.408 75 W N 0.166 121.354 121.300 -0.186 0.000 2.381 75 W HA 0.057 4.717 4.660 -0.000 0.000 0.301 75 W C 1.902 178.300 176.519 -0.201 0.000 1.205 75 W CA 2.054 59.310 57.345 -0.150 0.000 1.285 75 W CB -0.997 28.402 29.460 -0.101 0.000 1.133 75 W HN 0.244 nan 8.180 nan 0.000 0.521 76 G N 1.158 109.617 108.800 -0.567 0.000 2.414 76 G HA2 -0.282 3.678 3.960 0.000 0.000 0.215 76 G HA3 -0.282 3.678 3.960 0.000 0.000 0.215 76 G C 1.572 176.135 174.900 -0.563 0.000 1.188 76 G CA 1.521 46.105 45.100 -0.860 0.000 0.783 76 G HN 0.361 nan 8.290 nan 0.000 0.537 77 I N 0.423 120.772 120.570 -0.368 0.000 2.113 77 I HA -0.241 3.929 4.170 0.000 0.000 0.242 77 I C 2.725 178.698 176.117 -0.241 0.000 1.064 77 I CA 1.084 62.232 61.300 -0.254 0.000 1.320 77 I CB -0.212 37.679 38.000 -0.181 0.000 1.028 77 I HN 0.133 nan 8.210 nan 0.000 0.406 78 L N -0.363 120.710 121.223 -0.250 0.000 2.201 78 L HA -0.163 4.177 4.340 0.000 0.000 0.212 78 L C 2.467 179.188 176.870 -0.249 0.000 1.105 78 L CA 1.185 55.909 54.840 -0.193 0.000 0.775 78 L CB -0.635 41.351 42.059 -0.122 0.000 0.913 78 L HN 0.238 nan 8.230 nan 0.000 0.440 79 T N -0.490 113.786 114.554 -0.464 0.000 2.851 79 T HA -0.057 4.293 4.350 0.000 0.000 0.262 79 T C 2.064 176.624 174.700 -0.232 0.000 1.043 79 T CA 1.076 62.911 62.100 -0.442 0.000 1.140 79 T CB -0.098 68.261 68.868 -0.848 0.000 0.872 79 T HN 0.413 nan 8.240 nan 0.000 0.446 80 A N 1.516 124.182 122.820 -0.256 0.000 1.883 80 A HA -0.057 4.263 4.320 0.000 0.000 0.217 80 A C 2.227 179.807 177.584 -0.008 0.000 1.186 80 A CA 1.404 53.362 52.037 -0.132 0.000 0.624 80 A CB -0.911 17.983 19.000 -0.177 0.000 0.822 80 A HN 0.398 nan 8.150 nan 0.000 0.444 81 L N -0.258 120.938 121.223 -0.046 0.000 2.017 81 L HA -0.081 4.259 4.340 0.000 0.000 0.208 81 L C 2.747 179.658 176.870 0.068 0.000 1.073 81 L CA 2.226 57.075 54.840 0.016 0.000 0.745 81 L CB -0.881 41.166 42.059 -0.021 0.000 0.894 81 L HN 0.374 nan 8.230 nan 0.000 0.432 82 A N -1.279 121.557 122.820 0.027 0.000 1.892 82 A HA -0.340 3.980 4.320 0.000 0.000 0.218 82 A C 2.342 179.981 177.584 0.090 0.000 1.188 82 A CA 2.206 54.269 52.037 0.043 0.000 0.631 82 A CB -1.349 17.661 19.000 0.016 0.000 0.822 82 A HN 0.651 nan 8.150 nan 0.000 0.447 83 Y N -0.621 119.688 120.300 0.016 0.000 2.114 83 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 83 Y C 2.460 178.444 175.900 0.139 0.000 1.143 83 Y CA 2.491 60.630 58.100 0.065 0.000 1.135 83 Y CB -0.581 37.896 38.460 0.029 0.000 0.980 83 Y HN 0.572 nan 8.280 nan 0.000 0.499 84 H N -0.512 118.700 119.070 0.237 0.000 2.289 84 H HA -0.211 4.345 4.556 0.000 0.000 0.296 84 H C 2.147 177.544 175.328 0.116 0.000 1.091 84 H CA 2.799 58.927 56.048 0.133 0.000 1.274 84 H CB -0.616 29.138 29.762 -0.014 0.000 1.364 84 H HN 0.250 nan 8.280 nan 0.000 0.490 85 V N -0.542 119.429 119.914 0.095 0.000 2.255 85 V HA -0.269 3.851 4.120 0.000 0.000 0.247 85 V C 2.635 178.697 176.094 -0.053 0.000 1.051 85 V CA 1.671 63.980 62.300 0.014 0.000 1.018 85 V CB -0.753 31.094 31.823 0.039 0.000 0.641 85 V HN 0.325 nan 8.190 nan 0.000 0.445 86 V N -0.217 119.653 119.914 -0.074 0.000 2.233 86 V HA -0.239 3.881 4.120 0.000 0.000 0.247 86 V C 2.411 178.399 176.094 -0.177 0.000 1.050 86 V CA 2.164 64.396 62.300 -0.113 0.000 1.010 86 V CB -0.558 31.200 31.823 -0.108 0.000 0.637 86 V HN 0.408 nan 8.190 nan 0.000 0.444 87 V N 0.863 120.608 119.914 -0.282 0.000 2.515 87 V HA -0.142 3.978 4.120 0.000 0.000 0.250 87 V C 2.576 178.480 176.094 -0.316 0.000 1.058 87 V CA 1.916 64.024 62.300 -0.321 0.000 1.064 87 V CB -1.328 30.231 31.823 -0.440 0.000 0.675 87 V HN 0.632 nan 8.190 nan 0.000 0.461 88 G N -0.079 108.576 108.800 -0.241 0.000 2.422 88 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 88 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 88 G C 1.561 176.361 174.900 -0.166 0.000 1.146 88 G CA 0.800 45.758 45.100 -0.238 0.000 0.769 88 G HN 0.496 nan 8.290 nan 0.000 0.547 89 I N 0.219 120.710 120.570 -0.132 0.000 2.315 89 I HA -0.123 4.047 4.170 0.000 0.000 0.248 89 I C 2.812 178.860 176.117 -0.115 0.000 1.117 89 I CA 1.062 62.299 61.300 -0.105 0.000 1.404 89 I CB -0.210 37.748 38.000 -0.069 0.000 1.071 89 I HN 0.156 nan 8.210 nan 0.000 0.419 90 R N 0.299 120.720 120.500 -0.132 0.000 2.083 90 R HA -0.259 4.081 4.340 0.000 0.000 0.237 90 R C 2.611 178.827 176.300 -0.140 0.000 1.137 90 R CA 1.765 57.783 56.100 -0.137 0.000 0.951 90 R CB -0.529 29.668 30.300 -0.172 0.000 0.851 90 R HN 0.365 nan 8.270 nan 0.000 0.434 91 H N 0.685 119.601 119.070 -0.256 0.000 2.290 91 H HA -0.127 4.430 4.556 0.000 0.000 0.298 91 H C 2.080 177.243 175.328 -0.275 0.000 1.087 91 H CA 2.359 58.254 56.048 -0.256 0.000 1.291 91 H CB -0.214 29.361 29.762 -0.312 0.000 1.369 91 H HN 0.281 nan 8.280 nan 0.000 0.492 92 M N -0.591 118.919 119.600 -0.150 0.000 2.279 92 M HA -0.168 4.312 4.480 0.000 0.000 0.264 92 M C 2.495 178.444 176.300 -0.586 0.000 1.062 92 M CA 1.182 56.215 55.300 -0.443 0.000 1.099 92 M CB -0.114 32.214 32.600 -0.453 0.000 1.394 92 M HN 0.240 nan 8.290 nan 0.000 0.426 93 M N -0.970 118.475 119.600 -0.260 0.000 2.319 93 M HA -0.123 4.357 4.480 0.000 0.000 0.265 93 M C 2.070 178.317 176.300 -0.089 0.000 1.068 93 M CA 1.283 56.533 55.300 -0.083 0.000 1.118 93 M CB -0.125 32.496 32.600 0.035 0.000 1.395 93 M HN 0.294 nan 8.290 nan 0.000 0.435 94 M N -0.254 119.265 119.600 -0.134 0.000 2.254 94 M HA -0.161 4.319 4.480 0.000 0.000 0.265 94 M C 1.082 177.318 176.300 -0.105 0.000 1.066 94 M CA 1.136 56.370 55.300 -0.111 0.000 1.123 94 M CB -0.243 32.269 32.600 -0.146 0.000 1.388 94 M HN 0.097 nan 8.290 nan 0.000 0.425 95 D N -0.156 120.144 120.400 -0.166 0.000 2.264 95 D HA -0.080 4.560 4.640 0.000 0.000 0.208 95 D C 0.989 177.349 176.300 0.100 0.000 0.966 95 D CA 1.163 55.104 54.000 -0.098 0.000 0.864 95 D CB 0.066 40.751 40.800 -0.191 0.000 0.933 95 D HN 0.280 nan 8.370 nan 0.000 0.499 96 F N -0.750 119.090 119.950 -0.182 0.000 2.653 96 F HA 0.352 4.879 4.527 -0.000 0.000 0.304 96 F C 1.886 177.368 175.800 -0.530 0.000 1.092 96 F CA -0.430 57.349 58.000 -0.368 0.000 1.279 96 F CB 0.103 38.803 39.000 -0.500 0.000 1.044 96 F HN -0.039 nan 8.300 nan 0.000 0.564 97 G N -0.464 108.249 108.800 -0.145 0.000 2.179 97 G HA2 -0.390 3.571 3.960 0.000 0.000 0.260 97 G HA3 -0.390 3.571 3.960 0.000 0.000 0.260 97 G C 0.948 175.818 174.900 -0.050 0.000 0.977 97 G CA 0.496 45.529 45.100 -0.113 0.000 0.641 97 G HN 0.320 nan 8.290 nan 0.000 0.533 98 Y N -0.289 120.047 120.300 0.059 0.000 2.373 98 Y HA 0.387 4.937 4.550 -0.000 0.000 0.293 98 Y C 1.912 177.808 175.900 -0.006 0.000 1.129 98 Y CA 0.489 58.607 58.100 0.030 0.000 1.226 98 Y CB 0.055 38.538 38.460 0.038 0.000 1.000 98 Y HN 0.302 nan 8.280 nan 0.000 0.549 99 L N 0.640 121.926 121.223 0.106 0.000 2.322 99 L HA 0.284 4.624 4.340 0.000 0.000 0.281 99 L C 0.113 176.982 176.870 -0.001 0.000 1.014 99 L CA -0.685 54.172 54.840 0.030 0.000 0.815 99 L CB 1.843 43.892 42.059 -0.017 0.000 1.247 99 L HN -0.009 nan 8.230 nan 0.000 0.421 100 E N 1.838 122.035 120.200 -0.004 0.000 2.398 100 E HA 0.006 4.356 4.350 0.000 0.000 0.263 100 E C -0.354 176.233 176.600 -0.021 0.000 1.046 100 E CA 0.082 56.477 56.400 -0.008 0.000 0.908 100 E CB 0.805 30.502 29.700 -0.005 0.000 0.963 100 E HN 0.503 nan 8.360 nan 0.000 0.431 101 E N 1.267 121.459 120.200 -0.012 0.000 2.411 101 E HA 0.039 4.389 4.350 0.000 0.000 0.228 101 E C -0.385 176.226 176.600 0.018 0.000 1.169 101 E CA -0.192 56.202 56.400 -0.009 0.000 1.421 101 E CB 0.355 30.048 29.700 -0.013 0.000 1.333 101 E HN 0.397 nan 8.360 nan 0.000 0.434 102 T N -2.838 111.729 114.554 0.022 0.000 2.934 102 T HA 0.160 4.510 4.350 0.000 0.000 0.283 102 T C 0.682 175.442 174.700 0.100 0.000 1.005 102 T CA -0.780 61.355 62.100 0.057 0.000 1.041 102 T CB 1.048 69.938 68.868 0.038 0.000 1.042 102 T HN 0.037 nan 8.240 nan 0.000 0.505 103 F N 1.203 121.138 119.950 -0.025 0.000 2.234 103 F HA 0.050 4.577 4.527 -0.000 0.000 0.299 103 F C 2.099 177.882 175.800 -0.028 0.000 1.087 103 F CA 1.199 59.184 58.000 -0.026 0.000 1.340 103 F CB -0.462 38.529 39.000 -0.016 0.000 1.031 103 F HN 0.611 nan 8.300 nan 0.000 0.500 104 E N 0.737 120.900 120.200 -0.062 0.000 2.005 104 E HA -0.218 4.132 4.350 0.000 0.000 0.198 104 E C 2.465 178.958 176.600 -0.178 0.000 1.010 104 E CA 1.532 57.840 56.400 -0.154 0.000 0.825 104 E CB -1.295 28.372 29.700 -0.055 0.000 0.769 104 E HN 0.360 nan 8.360 nan 0.000 0.456 105 A N 1.009 123.767 122.820 -0.103 0.000 2.076 105 A HA -0.109 4.211 4.320 0.000 0.000 0.220 105 A C 2.377 179.882 177.584 -0.133 0.000 1.160 105 A CA 1.997 53.975 52.037 -0.098 0.000 0.653 105 A CB -1.013 17.953 19.000 -0.057 0.000 0.801 105 A HN 0.335 nan 8.150 nan 0.000 0.455 106 G N -0.268 108.441 108.800 -0.152 0.000 2.414 106 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 106 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 106 G C 1.675 176.427 174.900 -0.247 0.000 1.188 106 G CA 0.988 45.986 45.100 -0.169 0.000 0.783 106 G HN 0.554 nan 8.290 nan 0.000 0.537 107 K N -0.128 120.052 120.400 -0.367 0.000 2.057 107 K HA -0.048 4.272 4.320 0.000 0.000 0.207 107 K C 2.607 179.050 176.600 -0.261 0.000 1.049 107 K CA 0.985 57.060 56.287 -0.354 0.000 0.931 107 K CB -0.130 32.110 32.500 -0.434 0.000 0.714 107 K HN 0.143 nan 8.250 nan 0.000 0.440 108 R N 0.893 121.264 120.500 -0.216 0.000 2.075 108 R HA -0.114 4.226 4.340 0.000 0.000 0.232 108 R C 2.465 178.665 176.300 -0.167 0.000 1.126 108 R CA 1.917 57.919 56.100 -0.163 0.000 0.963 108 R CB -0.049 30.178 30.300 -0.123 0.000 0.858 108 R HN 0.241 nan 8.270 nan 0.000 0.435 109 S N -0.254 115.342 115.700 -0.173 0.000 2.406 109 S HA -0.017 4.454 4.470 0.000 0.000 0.228 109 S C 2.124 176.579 174.600 -0.243 0.000 1.020 109 S CA 0.713 58.809 58.200 -0.172 0.000 0.965 109 S CB -0.071 63.042 63.200 -0.146 0.000 0.798 109 S HN 0.395 nan 8.310 nan 0.000 0.488 110 A N 2.224 124.857 122.820 -0.312 0.000 1.933 110 A HA -0.036 4.284 4.320 0.000 0.000 0.218 110 A C 2.272 179.399 177.584 -0.762 0.000 1.175 110 A CA 1.546 53.283 52.037 -0.500 0.000 0.628 110 A CB -0.543 18.177 19.000 -0.468 0.000 0.814 110 A HN 0.554 nan 8.150 nan 0.000 0.444 111 K N -0.656 119.446 120.400 -0.497 0.000 2.062 111 K HA 0.055 4.375 4.320 0.000 0.000 0.205 111 K C 1.715 178.208 176.600 -0.178 0.000 1.051 111 K CA 1.294 57.369 56.287 -0.353 0.000 0.941 111 K CB -0.275 32.124 32.500 -0.168 0.000 0.719 111 K HN 0.502 nan 8.250 nan 0.000 0.440 112 I N 0.928 121.406 120.570 -0.153 0.000 2.454 112 I HA -0.260 3.910 4.170 0.000 0.000 0.254 112 I C 2.001 178.081 176.117 -0.062 0.000 1.156 112 I CA 0.893 62.145 61.300 -0.079 0.000 1.433 112 I CB -0.062 37.891 38.000 -0.079 0.000 1.082 112 I HN 0.071 nan 8.210 nan 0.000 0.432 113 S N 0.475 116.099 115.700 -0.127 0.000 2.355 113 S HA -0.101 4.369 4.470 0.000 0.000 0.222 113 S C 1.826 176.501 174.600 0.126 0.000 1.031 113 S CA 1.149 59.306 58.200 -0.073 0.000 0.993 113 S CB -0.272 62.824 63.200 -0.173 0.000 0.859 113 S HN 0.270 nan 8.310 nan 0.000 0.453 114 F N 1.646 121.604 119.950 0.014 0.000 2.134 114 F HA -0.048 4.479 4.527 0.000 0.000 0.299 114 F C 2.461 178.299 175.800 0.063 0.000 1.097 114 F CA -0.173 57.875 58.000 0.080 0.000 1.264 114 F CB -1.516 37.539 39.000 0.091 0.000 1.001 114 F HN 0.007 nan 8.300 nan 0.000 0.479 115 V N 0.628 120.681 119.914 0.233 0.000 2.255 115 V HA -0.301 3.819 4.120 0.000 0.000 0.247 115 V C 2.480 178.637 176.094 0.105 0.000 1.051 115 V CA 1.813 64.195 62.300 0.137 0.000 1.018 115 V CB -0.712 31.161 31.823 0.084 0.000 0.641 115 V HN 0.234 nan 8.190 nan 0.000 0.445 116 I N -0.146 120.472 120.570 0.079 0.000 2.335 116 I HA -0.255 3.915 4.170 0.000 0.000 0.251 116 I C 2.449 178.609 176.117 0.072 0.000 1.129 116 I CA 1.774 63.107 61.300 0.055 0.000 1.402 116 I CB -0.559 37.453 38.000 0.020 0.000 1.069 116 I HN 0.338 nan 8.210 nan 0.000 0.424 117 T N 0.074 114.693 114.554 0.110 0.000 2.851 117 T HA -0.072 4.278 4.350 0.000 0.000 0.262 117 T C 2.041 176.815 174.700 0.124 0.000 1.043 117 T CA 0.952 63.128 62.100 0.126 0.000 1.140 117 T CB -0.093 68.902 68.868 0.212 0.000 0.872 117 T HN 0.076 nan 8.240 nan 0.000 0.446 118 V N 1.394 121.389 119.914 0.134 0.000 2.287 118 V HA -0.166 3.954 4.120 0.000 0.000 0.248 118 V C 2.638 178.804 176.094 0.118 0.000 1.053 118 V CA 1.395 63.772 62.300 0.127 0.000 1.027 118 V CB -0.673 31.222 31.823 0.120 0.000 0.646 118 V HN 0.295 nan 8.190 nan 0.000 0.447 119 V N -0.219 119.753 119.914 0.097 0.000 2.282 119 V HA -0.298 3.822 4.120 0.000 0.000 0.249 119 V C 2.264 178.408 176.094 0.084 0.000 1.057 119 V CA 2.245 64.594 62.300 0.081 0.000 1.032 119 V CB -0.504 31.356 31.823 0.062 0.000 0.645 119 V HN 0.465 nan 8.190 nan 0.000 0.447 120 L N -0.543 120.727 121.223 0.079 0.000 2.217 120 L HA -0.109 4.231 4.340 0.000 0.000 0.211 120 L C 2.612 179.539 176.870 0.094 0.000 1.107 120 L CA 1.525 56.408 54.840 0.071 0.000 0.783 120 L CB -0.576 41.514 42.059 0.051 0.000 0.919 120 L HN 0.366 nan 8.230 nan 0.000 0.442 121 S N 0.066 115.839 115.700 0.121 0.000 2.402 121 S HA -0.060 4.410 4.470 0.000 0.000 0.229 121 S C 1.942 176.746 174.600 0.340 0.000 1.021 121 S CA 0.834 59.146 58.200 0.188 0.000 0.974 121 S CB 0.004 63.326 63.200 0.203 0.000 0.800 121 S HN 0.295 nan 8.310 nan 0.000 0.484 122 L N 0.710 122.070 121.223 0.229 0.000 2.044 122 L HA 0.003 4.343 4.340 0.000 0.000 0.205 122 L C 2.344 179.300 176.870 0.144 0.000 1.075 122 L CA 0.931 55.879 54.840 0.179 0.000 0.747 122 L CB -0.646 41.482 42.059 0.115 0.000 0.903 122 L HN 0.294 nan 8.230 nan 0.000 0.435 123 L N 0.070 121.362 121.223 0.116 0.000 2.127 123 L HA -0.215 4.125 4.340 0.000 0.000 0.211 123 L C 2.832 179.767 176.870 0.108 0.000 1.089 123 L CA 1.145 56.039 54.840 0.091 0.000 0.757 123 L CB -0.714 41.386 42.059 0.069 0.000 0.899 123 L HN 0.262 nan 8.230 nan 0.000 0.434 124 A N 0.094 123.001 122.820 0.145 0.000 1.929 124 A HA -0.032 4.288 4.320 0.000 0.000 0.216 124 A C 2.421 180.153 177.584 0.247 0.000 1.176 124 A CA 1.378 53.513 52.037 0.163 0.000 0.628 124 A CB -1.073 18.003 19.000 0.126 0.000 0.816 124 A HN 0.411 nan 8.150 nan 0.000 0.444 125 G N -0.246 108.747 108.800 0.321 0.000 2.459 125 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 125 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 125 G C 1.552 176.512 174.900 0.101 0.000 1.183 125 G CA 1.285 46.502 45.100 0.195 0.000 0.776 125 G HN 0.276 nan 8.290 nan 0.000 0.552 126 V N 0.948 120.912 119.914 0.084 0.000 2.252 126 V HA -0.185 3.935 4.120 0.000 0.000 0.249 126 V C 2.727 178.857 176.094 0.060 0.000 1.056 126 V CA 1.872 64.207 62.300 0.057 0.000 1.022 126 V CB -0.509 31.345 31.823 0.051 0.000 0.641 126 V HN 0.375 nan 8.190 nan 0.000 0.445 127 L N -0.649 120.616 121.223 0.070 0.000 2.651 127 L HA -0.065 4.275 4.340 0.000 0.000 0.236 127 L C 0.657 177.564 176.870 0.062 0.000 1.173 127 L CA 0.655 55.532 54.840 0.060 0.000 0.843 127 L CB 0.037 42.131 42.059 0.059 0.000 0.964 127 L HN 0.137 nan 8.230 nan 0.000 0.454 128 V N 0.000 119.960 119.914 0.076 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.344 62.300 0.074 0.000 1.235 128 V CB 0.000 31.889 31.823 0.111 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556