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 2wp9_1_C DATA FIRST_RESID 8 DATA SEQUENCE QRPVNLDLQT IRFPITAIAS ILHRVSGVIT FVAVGILLWL LGTSLSSPEG DATA SEQUENCE FEQASAIMGS FFVKFIMWGI LTALAYHVVV GIRHMMMDFG YLEETFEAGK DATA SEQUENCE RSAKISFVIT VVLSLLAGVL VW 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 0.000 176.002 176.000 0.004 0.000 1.003 8 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 8 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 9 R N 2.772 123.274 120.500 0.004 0.000 2.390 9 R HA 0.422 4.761 4.340 -0.000 0.000 0.291 9 R C -1.741 174.562 176.300 0.005 0.000 1.070 9 R CA -1.117 54.985 56.100 0.004 0.000 1.014 9 R CB 0.403 30.705 30.300 0.003 0.000 1.007 9 R HN 0.415 nan 8.270 nan 0.000 0.466 10 P HA 0.175 nan 4.420 nan 0.000 0.274 10 P C -0.881 176.423 177.300 0.006 0.000 1.256 10 P CA -0.348 62.756 63.100 0.005 0.000 0.795 10 P CB 0.859 32.562 31.700 0.005 0.000 1.038 11 V N 1.221 121.140 119.914 0.008 0.000 2.841 11 V HA 0.255 4.375 4.120 -0.000 0.000 0.310 11 V C -0.195 175.905 176.094 0.010 0.000 1.090 11 V CA -0.735 61.571 62.300 0.009 0.000 0.930 11 V CB 1.943 33.773 31.823 0.012 0.000 1.014 11 V HN 0.673 nan 8.190 nan 0.000 0.425 12 N N 3.989 122.695 118.700 0.009 0.000 2.469 12 N HA 0.363 5.103 4.740 -0.000 0.000 0.239 12 N C -0.647 174.873 175.510 0.017 0.000 1.053 12 N CA -0.087 52.969 53.050 0.009 0.000 0.937 12 N CB 0.958 39.446 38.487 0.002 0.000 1.163 12 N HN 0.518 nan 8.380 nan 0.000 0.509 13 L N 2.757 123.995 121.223 0.025 0.000 3.443 13 L HA 0.321 4.661 4.340 -0.000 0.000 0.339 13 L C -0.571 176.329 176.870 0.051 0.000 1.326 13 L CA -0.240 54.625 54.840 0.042 0.000 0.920 13 L CB 0.135 42.218 42.059 0.041 0.000 1.364 13 L HN 0.448 nan 8.230 nan 0.000 0.612 14 D N 0.855 121.279 120.400 0.041 0.000 2.398 14 D HA 0.054 4.694 4.640 -0.000 0.000 0.250 14 D C 1.459 177.801 176.300 0.071 0.000 1.287 14 D CA 0.178 54.205 54.000 0.046 0.000 0.992 14 D CB 0.509 41.326 40.800 0.029 0.000 1.071 14 D HN 0.321 nan 8.370 nan 0.000 0.514 15 L N 2.514 123.804 121.223 0.110 0.000 2.263 15 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 15 L C 2.080 179.064 176.870 0.190 0.000 1.111 15 L CA 0.998 55.960 54.840 0.203 0.000 0.773 15 L CB -0.227 41.949 42.059 0.195 0.000 0.906 15 L HN 0.430 nan 8.230 nan 0.000 0.439 16 Q N -0.802 119.062 119.800 0.107 0.000 2.444 16 Q HA -0.067 4.273 4.340 -0.000 0.000 0.206 16 Q C 1.745 177.774 176.000 0.048 0.000 0.948 16 Q CA 1.337 57.190 55.803 0.084 0.000 0.946 16 Q CB 0.199 28.971 28.738 0.057 0.000 1.027 16 Q HN 0.606 nan 8.270 nan 0.000 0.513 17 T N -3.152 111.417 114.554 0.025 0.000 3.054 17 T HA 0.313 4.663 4.350 -0.000 0.000 0.255 17 T C 0.527 175.188 174.700 -0.064 0.000 1.035 17 T CA -0.209 61.884 62.100 -0.012 0.000 0.941 17 T CB 0.239 69.101 68.868 -0.010 0.000 1.026 17 T HN -0.054 nan 8.240 nan 0.000 0.533 18 I N 2.068 122.569 120.570 -0.115 0.000 2.377 18 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 18 I C 0.245 176.076 176.117 -0.478 0.000 0.987 18 I CA -1.137 59.972 61.300 -0.318 0.000 1.185 18 I CB 1.690 39.423 38.000 -0.445 0.000 1.341 18 I HN -0.103 nan 8.210 nan 0.000 0.455 19 R N 5.174 125.437 120.500 -0.396 0.000 2.389 19 R HA 0.384 4.724 4.340 -0.000 0.000 0.295 19 R C -1.370 174.633 176.300 -0.494 0.000 1.075 19 R CA -0.118 55.803 56.100 -0.298 0.000 1.005 19 R CB 0.601 30.821 30.300 -0.133 0.000 0.987 19 R HN 0.327 nan 8.270 nan 0.000 0.452 20 F N 3.871 123.849 119.950 0.046 0.000 2.444 20 F HA 0.348 4.875 4.527 0.000 0.000 0.342 20 F C -1.308 174.545 175.800 0.088 0.000 1.121 20 F CA -2.329 55.707 58.000 0.059 0.000 0.997 20 F CB 1.047 40.081 39.000 0.057 0.000 1.130 20 F HN 0.375 nan 8.300 nan 0.000 0.454 21 P HA 0.220 nan 4.420 nan 0.000 0.274 21 P C 1.221 178.675 177.300 0.256 0.000 1.256 21 P CA -0.382 62.880 63.100 0.270 0.000 0.795 21 P CB 1.376 33.293 31.700 0.362 0.000 1.038 22 I N 0.436 121.130 120.570 0.207 0.000 2.208 22 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 22 I C 2.118 178.342 176.117 0.179 0.000 1.097 22 I CA 2.473 63.891 61.300 0.196 0.000 1.363 22 I CB -0.401 37.683 38.000 0.140 0.000 1.051 22 I HN 0.535 nan 8.210 nan 0.000 0.413 23 T N -0.756 113.876 114.554 0.131 0.000 2.737 23 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 23 T C 1.854 176.626 174.700 0.120 0.000 1.040 23 T CA 1.194 63.349 62.100 0.091 0.000 1.142 23 T CB -0.734 68.201 68.868 0.110 0.000 0.861 23 T HN 0.440 nan 8.240 nan 0.000 0.456 24 A N 1.510 124.432 122.820 0.169 0.000 1.930 24 A HA 0.191 4.511 4.320 -0.000 0.000 0.215 24 A C 2.419 180.059 177.584 0.092 0.000 1.176 24 A CA 0.923 53.042 52.037 0.137 0.000 0.632 24 A CB -0.522 18.614 19.000 0.227 0.000 0.819 24 A HN 0.478 nan 8.150 nan 0.000 0.445 25 I N 0.305 120.960 120.570 0.142 0.000 2.142 25 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 25 I C 3.005 179.242 176.117 0.200 0.000 1.078 25 I CA 1.543 62.916 61.300 0.123 0.000 1.343 25 I CB -1.685 36.415 38.000 0.168 0.000 1.046 25 I HN 0.362 nan 8.210 nan 0.000 0.405 26 A N 0.149 123.176 122.820 0.345 0.000 1.927 26 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 26 A C 2.649 180.423 177.584 0.316 0.000 1.185 26 A CA 2.650 54.957 52.037 0.450 0.000 0.639 26 A CB -0.973 18.164 19.000 0.227 0.000 0.820 26 A HN 0.437 nan 8.150 nan 0.000 0.451 27 S N -1.182 114.618 115.700 0.167 0.000 2.371 27 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 27 S C 1.854 176.543 174.600 0.149 0.000 1.029 27 S CA 1.156 59.432 58.200 0.126 0.000 0.978 27 S CB -0.372 62.855 63.200 0.045 0.000 0.833 27 S HN 0.505 nan 8.310 nan 0.000 0.466 28 I N 1.837 122.450 120.570 0.072 0.000 2.286 28 I HA -0.053 4.117 4.170 -0.000 0.000 0.248 28 I C 1.796 177.935 176.117 0.038 0.000 1.115 28 I CA 1.264 62.574 61.300 0.017 0.000 1.392 28 I CB -0.440 37.507 38.000 -0.087 0.000 1.065 28 I HN 0.299 nan 8.210 nan 0.000 0.418 29 L N -0.658 120.599 121.223 0.056 0.000 2.093 29 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 29 L C 2.577 179.513 176.870 0.110 0.000 1.085 29 L CA 1.571 56.370 54.840 -0.068 0.000 0.755 29 L CB -0.869 40.997 42.059 -0.322 0.000 0.904 29 L HN 0.341 nan 8.230 nan 0.000 0.435 30 H N 0.311 119.567 119.070 0.311 0.000 2.352 30 H HA -0.228 4.328 4.556 -0.000 0.000 0.299 30 H C 2.414 177.899 175.328 0.263 0.000 1.097 30 H CA 2.107 58.370 56.048 0.358 0.000 1.311 30 H CB 0.079 29.963 29.762 0.203 0.000 1.377 30 H HN 0.116 nan 8.280 nan 0.000 0.504 31 R N -0.247 120.352 120.500 0.165 0.000 2.070 31 R HA -0.102 4.238 4.340 -0.000 0.000 0.233 31 R C 2.132 178.443 176.300 0.019 0.000 1.137 31 R CA 1.723 57.869 56.100 0.076 0.000 0.945 31 R CB -0.506 29.838 30.300 0.074 0.000 0.845 31 R HN 0.256 nan 8.270 nan 0.000 0.430 32 V N 1.362 121.276 119.914 0.000 0.000 2.287 32 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 32 V C 2.537 178.603 176.094 -0.048 0.000 1.053 32 V CA 2.154 64.432 62.300 -0.036 0.000 1.027 32 V CB -0.513 31.269 31.823 -0.068 0.000 0.646 32 V HN 0.688 nan 8.190 nan 0.000 0.447 33 S N 0.770 116.449 115.700 -0.035 0.000 2.382 33 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 33 S C 2.085 176.633 174.600 -0.087 0.000 1.027 33 S CA 1.540 59.727 58.200 -0.022 0.000 0.991 33 S CB -0.951 62.324 63.200 0.125 0.000 0.823 33 S HN 0.556 nan 8.310 nan 0.000 0.469 34 G N 1.324 110.058 108.800 -0.111 0.000 2.402 34 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.216 34 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.216 34 G C 1.448 176.247 174.900 -0.169 0.000 1.162 34 G CA 0.957 45.824 45.100 -0.389 0.000 0.777 34 G HN 0.490 nan 8.290 nan 0.000 0.539 35 V N 1.194 121.070 119.914 -0.064 0.000 2.295 35 V HA -0.147 3.972 4.120 -0.000 0.000 0.246 35 V C 2.772 178.896 176.094 0.050 0.000 1.049 35 V CA 1.473 63.784 62.300 0.018 0.000 1.024 35 V CB -0.452 31.377 31.823 0.010 0.000 0.648 35 V HN 0.376 nan 8.190 nan 0.000 0.447 36 I N 0.268 120.826 120.570 -0.020 0.000 2.151 36 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 36 I C 2.559 178.642 176.117 -0.058 0.000 1.080 36 I CA 2.112 63.387 61.300 -0.042 0.000 1.339 36 I CB -0.671 37.284 38.000 -0.075 0.000 1.039 36 I HN 0.327 nan 8.210 nan 0.000 0.409 37 T N 0.863 115.366 114.554 -0.086 0.000 2.833 37 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 37 T C 1.608 176.275 174.700 -0.055 0.000 1.054 37 T CA 1.391 63.429 62.100 -0.102 0.000 1.135 37 T CB -0.421 68.338 68.868 -0.180 0.000 0.869 37 T HN 0.350 nan 8.240 nan 0.000 0.466 38 F N 1.927 121.798 119.950 -0.132 0.000 2.134 38 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 38 F C 2.109 177.869 175.800 -0.066 0.000 1.097 38 F CA 0.728 58.672 58.000 -0.093 0.000 1.264 38 F CB -0.691 38.257 39.000 -0.086 0.000 1.001 38 F HN -0.071 nan 8.300 nan 0.000 0.479 39 V N 0.879 120.573 119.914 -0.367 0.000 2.307 39 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 39 V C 2.853 178.773 176.094 -0.290 0.000 1.045 39 V CA 1.731 63.781 62.300 -0.417 0.000 1.024 39 V CB -1.573 30.142 31.823 -0.181 0.000 0.651 39 V HN 0.500 nan 8.190 nan 0.000 0.449 40 A N -0.200 122.509 122.820 -0.185 0.000 1.986 40 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 40 A C 2.393 179.904 177.584 -0.120 0.000 1.171 40 A CA 2.141 54.097 52.037 -0.134 0.000 0.640 40 A CB -0.701 18.234 19.000 -0.109 0.000 0.811 40 A HN 0.352 nan 8.150 nan 0.000 0.451 41 V N -0.155 119.672 119.914 -0.145 0.000 2.295 41 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 41 V C 2.856 178.897 176.094 -0.089 0.000 1.049 41 V CA 2.033 64.272 62.300 -0.102 0.000 1.024 41 V CB -1.536 30.232 31.823 -0.092 0.000 0.648 41 V HN 0.620 nan 8.190 nan 0.000 0.447 42 G N -0.066 108.643 108.800 -0.151 0.000 2.476 42 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.218 42 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.218 42 G C 1.575 176.476 174.900 0.003 0.000 1.164 42 G CA 1.403 46.448 45.100 -0.091 0.000 0.768 42 G HN 0.491 nan 8.290 nan 0.000 0.560 43 I N 0.448 120.999 120.570 -0.032 0.000 2.142 43 I HA -0.153 4.017 4.170 -0.000 0.000 0.240 43 I C 2.767 178.963 176.117 0.131 0.000 1.078 43 I CA 0.792 62.113 61.300 0.034 0.000 1.343 43 I CB -0.281 37.689 38.000 -0.051 0.000 1.046 43 I HN 0.129 nan 8.210 nan 0.000 0.405 44 L N 0.088 121.340 121.223 0.049 0.000 2.079 44 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 44 L C 2.545 179.448 176.870 0.054 0.000 1.081 44 L CA 1.360 56.228 54.840 0.047 0.000 0.752 44 L CB -0.601 41.461 42.059 0.004 0.000 0.896 44 L HN 0.327 nan 8.230 nan 0.000 0.433 45 L N -1.531 119.725 121.223 0.054 0.000 2.056 45 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 45 L C 2.480 179.382 176.870 0.053 0.000 1.078 45 L CA 1.376 56.239 54.840 0.038 0.000 0.749 45 L CB -0.486 41.590 42.059 0.028 0.000 0.901 45 L HN 0.404 nan 8.230 nan 0.000 0.433 46 W N 0.608 121.880 121.300 -0.048 0.000 2.321 46 W HA -0.298 4.362 4.660 -0.000 0.000 0.306 46 W C 2.257 178.754 176.519 -0.037 0.000 1.217 46 W CA 1.742 59.062 57.345 -0.042 0.000 1.257 46 W CB -0.153 29.278 29.460 -0.048 0.000 1.145 46 W HN 0.065 nan 8.180 nan 0.000 0.509 47 L N 0.293 121.526 121.223 0.016 0.000 2.044 47 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 47 L C 2.423 179.160 176.870 -0.222 0.000 1.075 47 L CA 1.886 56.622 54.840 -0.173 0.000 0.747 47 L CB -1.409 40.701 42.059 0.085 0.000 0.903 47 L HN 0.149 nan 8.230 nan 0.000 0.435 48 L N -0.152 121.006 121.223 -0.109 0.000 2.012 48 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 48 L C 2.302 179.101 176.870 -0.118 0.000 1.073 48 L CA 2.244 57.034 54.840 -0.083 0.000 0.748 48 L CB -1.375 40.661 42.059 -0.038 0.000 0.891 48 L HN 0.323 nan 8.230 nan 0.000 0.431 49 G N -2.327 106.375 108.800 -0.162 0.000 2.422 49 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 49 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 49 G C 1.452 176.223 174.900 -0.216 0.000 1.146 49 G CA 1.102 46.103 45.100 -0.164 0.000 0.769 49 G HN 0.430 nan 8.290 nan 0.000 0.547 50 T N 1.379 115.711 114.554 -0.370 0.000 2.674 50 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 50 T C 2.815 177.395 174.700 -0.200 0.000 1.039 50 T CA 2.061 63.941 62.100 -0.368 0.000 1.150 50 T CB -0.441 68.055 68.868 -0.620 0.000 0.864 50 T HN 0.529 nan 8.240 nan 0.000 0.427 51 S N 0.724 116.323 115.700 -0.170 0.000 2.500 51 S HA 0.077 4.547 4.470 -0.000 0.000 0.239 51 S C 1.689 176.336 174.600 0.079 0.000 0.989 51 S CA 0.659 58.836 58.200 -0.038 0.000 0.951 51 S CB -0.469 62.706 63.200 -0.042 0.000 0.759 51 S HN 0.477 nan 8.310 nan 0.000 0.523 52 L N 1.209 122.432 121.223 -0.000 0.000 2.701 52 L HA 0.201 4.541 4.340 -0.000 0.000 0.238 52 L C 2.419 179.282 176.870 -0.011 0.000 1.106 52 L CA 0.629 55.475 54.840 0.009 0.000 0.898 52 L CB -0.047 42.007 42.059 -0.009 0.000 1.188 52 L HN 0.469 nan 8.230 nan 0.000 0.508 53 S N -0.619 115.063 115.700 -0.031 0.000 2.428 53 S HA 0.002 4.472 4.470 -0.000 0.000 0.230 53 S C 0.804 175.393 174.600 -0.019 0.000 1.014 53 S CA 0.454 58.634 58.200 -0.034 0.000 0.957 53 S CB -0.097 63.071 63.200 -0.054 0.000 0.784 53 S HN 0.452 nan 8.310 nan 0.000 0.499 54 S N -0.748 114.950 115.700 -0.004 0.000 2.656 54 S HA 0.428 4.898 4.470 -0.000 0.000 0.265 54 S C -2.980 171.636 174.600 0.026 0.000 1.110 54 S CA -0.808 57.393 58.200 0.001 0.000 0.821 54 S CB 0.783 63.981 63.200 -0.004 0.000 1.099 54 S HN 0.037 nan 8.310 nan 0.000 0.471 55 P HA -0.019 nan 4.420 nan 0.000 0.221 55 P C 1.157 178.507 177.300 0.084 0.000 1.150 55 P CA 1.342 64.464 63.100 0.036 0.000 0.800 55 P CB 0.065 31.765 31.700 0.001 0.000 0.787 56 E N 0.328 120.556 120.200 0.048 0.000 2.107 56 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 56 E C 2.242 178.862 176.600 0.033 0.000 0.982 56 E CA 1.210 57.633 56.400 0.038 0.000 0.809 56 E CB -0.940 28.769 29.700 0.014 0.000 0.756 56 E HN 0.140 nan 8.360 nan 0.000 0.459 57 G N 0.353 109.168 108.800 0.024 0.000 2.422 57 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 57 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 57 G C 1.347 176.250 174.900 0.004 0.000 1.146 57 G CA 0.680 45.771 45.100 -0.014 0.000 0.769 57 G HN 0.382 nan 8.290 nan 0.000 0.547 58 F N 1.286 121.197 119.950 -0.064 0.000 2.113 58 F HA 0.040 4.567 4.527 -0.000 0.000 0.297 58 F C 2.656 178.429 175.800 -0.045 0.000 1.103 58 F CA 1.883 59.849 58.000 -0.056 0.000 1.248 58 F CB -0.045 38.930 39.000 -0.043 0.000 0.999 58 F HN 0.218 nan 8.300 nan 0.000 0.475 59 E N -0.289 119.965 120.200 0.090 0.000 2.110 59 E HA -0.303 4.047 4.350 -0.000 0.000 0.193 59 E C 2.182 178.717 176.600 -0.109 0.000 0.988 59 E CA 1.278 57.674 56.400 -0.007 0.000 0.804 59 E CB -0.288 29.453 29.700 0.068 0.000 0.745 59 E HN 0.577 nan 8.360 nan 0.000 0.458 60 Q N 0.344 120.092 119.800 -0.086 0.000 2.084 60 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 60 Q C 2.084 178.004 176.000 -0.134 0.000 0.978 60 Q CA 1.456 57.207 55.803 -0.087 0.000 0.844 60 Q CB -0.088 28.611 28.738 -0.066 0.000 0.898 60 Q HN 0.241 nan 8.270 nan 0.000 0.426 61 A N -0.051 122.638 122.820 -0.220 0.000 1.930 61 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 61 A C 2.208 179.629 177.584 -0.272 0.000 1.175 61 A CA 1.656 53.539 52.037 -0.255 0.000 0.627 61 A CB -0.502 18.298 19.000 -0.332 0.000 0.815 61 A HN 0.437 nan 8.150 nan 0.000 0.443 62 S N 0.168 115.641 115.700 -0.378 0.000 2.382 62 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 62 S C 2.225 176.723 174.600 -0.170 0.000 1.027 62 S CA 1.108 59.128 58.200 -0.300 0.000 0.991 62 S CB -0.393 62.624 63.200 -0.304 0.000 0.823 62 S HN 0.782 nan 8.310 nan 0.000 0.469 63 A N 1.462 124.198 122.820 -0.140 0.000 1.897 63 A HA 0.073 4.392 4.320 -0.000 0.000 0.215 63 A C 2.066 179.596 177.584 -0.090 0.000 1.181 63 A CA 0.857 52.834 52.037 -0.100 0.000 0.620 63 A CB -0.625 18.331 19.000 -0.072 0.000 0.821 63 A HN 0.450 nan 8.150 nan 0.000 0.443 64 I N -0.565 119.965 120.570 -0.067 0.000 2.163 64 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 64 I C 2.359 178.445 176.117 -0.052 0.000 1.085 64 I CA 1.176 62.460 61.300 -0.026 0.000 1.347 64 I CB -0.263 37.764 38.000 0.045 0.000 1.044 64 I HN 0.240 nan 8.210 nan 0.000 0.408 65 M N 0.382 119.936 119.600 -0.076 0.000 2.446 65 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 65 M C 2.248 178.484 176.300 -0.107 0.000 1.066 65 M CA 1.249 56.502 55.300 -0.079 0.000 1.087 65 M CB -1.734 30.813 32.600 -0.088 0.000 1.406 65 M HN 0.321 nan 8.290 nan 0.000 0.459 66 G N -0.535 108.183 108.800 -0.137 0.000 2.402 66 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 66 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 66 G C 0.854 175.563 174.900 -0.319 0.000 1.162 66 G CA 0.570 45.549 45.100 -0.202 0.000 0.777 66 G HN 0.518 nan 8.290 nan 0.000 0.539 67 S N -0.078 115.470 115.700 -0.254 0.000 2.546 67 S HA 0.132 4.602 4.470 -0.000 0.000 0.290 67 S C 1.206 175.684 174.600 -0.203 0.000 1.290 67 S CA -0.518 57.514 58.200 -0.281 0.000 1.069 67 S CB 0.059 63.207 63.200 -0.087 0.000 0.846 67 S HN 0.175 nan 8.310 nan 0.000 0.495 68 F N 4.305 124.245 119.950 -0.017 0.000 2.186 68 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 68 F C 1.734 177.593 175.800 0.098 0.000 1.090 68 F CA 0.642 58.623 58.000 -0.031 0.000 1.307 68 F CB -0.978 37.986 39.000 -0.061 0.000 1.019 68 F HN 0.748 nan 8.300 nan 0.000 0.489 69 F N 0.816 120.848 119.950 0.137 0.000 2.134 69 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 69 F C 2.230 178.129 175.800 0.165 0.000 1.097 69 F CA 1.119 59.196 58.000 0.127 0.000 1.264 69 F CB -0.824 38.212 39.000 0.059 0.000 1.001 69 F HN -0.190 nan 8.300 nan 0.000 0.479 70 V N 0.577 120.459 119.914 -0.054 0.000 2.427 70 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 70 V C 2.395 178.448 176.094 -0.068 0.000 1.051 70 V CA 2.144 64.351 62.300 -0.155 0.000 1.048 70 V CB -0.654 31.128 31.823 -0.068 0.000 0.666 70 V HN 0.269 nan 8.190 nan 0.000 0.456 71 K N -0.610 119.798 120.400 0.013 0.000 2.032 71 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 71 K C 2.059 178.733 176.600 0.125 0.000 1.048 71 K CA 1.991 58.310 56.287 0.054 0.000 0.927 71 K CB -0.423 32.097 32.500 0.032 0.000 0.712 71 K HN 0.433 nan 8.250 nan 0.000 0.441 72 F N 1.840 121.803 119.950 0.022 0.000 2.065 72 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 72 F C 1.882 177.760 175.800 0.131 0.000 1.112 72 F CA 1.529 59.580 58.000 0.085 0.000 1.212 72 F CB -0.197 38.846 39.000 0.073 0.000 0.975 72 F HN -0.081 nan 8.300 nan 0.000 0.476 73 I N -0.432 120.086 120.570 -0.087 0.000 2.226 73 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 73 I C 2.420 178.446 176.117 -0.152 0.000 1.100 73 I CA 1.589 62.768 61.300 -0.202 0.000 1.374 73 I CB -0.429 37.404 38.000 -0.279 0.000 1.057 73 I HN 0.287 nan 8.210 nan 0.000 0.413 74 M N 0.084 119.638 119.600 -0.077 0.000 2.213 74 M HA -0.250 4.229 4.480 -0.000 0.000 0.263 74 M C 1.951 178.244 176.300 -0.012 0.000 1.062 74 M CA 1.781 57.058 55.300 -0.038 0.000 1.105 74 M CB -0.629 31.971 32.600 0.001 0.000 1.385 74 M HN 0.392 nan 8.290 nan 0.000 0.417 75 W N 0.077 121.278 121.300 -0.165 0.000 2.381 75 W HA 0.080 4.740 4.660 -0.000 0.000 0.301 75 W C 1.999 178.393 176.519 -0.208 0.000 1.205 75 W CA 2.023 59.276 57.345 -0.153 0.000 1.285 75 W CB -0.954 28.421 29.460 -0.142 0.000 1.133 75 W HN 0.248 nan 8.180 nan 0.000 0.521 76 G N 1.189 109.748 108.800 -0.403 0.000 2.446 76 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 76 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 76 G C 1.553 176.190 174.900 -0.439 0.000 1.168 76 G CA 1.591 46.333 45.100 -0.597 0.000 0.771 76 G HN 0.363 nan 8.290 nan 0.000 0.551 77 I N 0.372 120.774 120.570 -0.280 0.000 2.127 77 I HA -0.188 3.982 4.170 -0.000 0.000 0.241 77 I C 2.776 178.773 176.117 -0.200 0.000 1.075 77 I CA 0.945 62.126 61.300 -0.199 0.000 1.334 77 I CB -0.238 37.681 38.000 -0.135 0.000 1.040 77 I HN 0.141 nan 8.210 nan 0.000 0.405 78 L N -0.253 120.842 121.223 -0.213 0.000 2.083 78 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 78 L C 2.583 179.316 176.870 -0.227 0.000 1.083 78 L CA 1.387 56.123 54.840 -0.173 0.000 0.752 78 L CB -0.821 41.170 42.059 -0.113 0.000 0.899 78 L HN 0.264 nan 8.230 nan 0.000 0.433 79 T N -0.196 114.098 114.554 -0.433 0.000 2.701 79 T HA -0.133 4.217 4.350 -0.000 0.000 0.263 79 T C 2.048 176.621 174.700 -0.212 0.000 1.040 79 T CA 1.301 63.145 62.100 -0.427 0.000 1.147 79 T CB -0.209 68.144 68.868 -0.858 0.000 0.865 79 T HN 0.432 nan 8.240 nan 0.000 0.426 80 A N 1.380 124.060 122.820 -0.233 0.000 1.908 80 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 80 A C 2.248 179.839 177.584 0.012 0.000 1.181 80 A CA 1.559 53.533 52.037 -0.106 0.000 0.627 80 A CB -0.874 18.039 19.000 -0.144 0.000 0.818 80 A HN 0.421 nan 8.150 nan 0.000 0.445 81 L N -0.306 120.896 121.223 -0.035 0.000 2.017 81 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 81 L C 2.656 179.568 176.870 0.070 0.000 1.073 81 L CA 2.314 57.163 54.840 0.016 0.000 0.745 81 L CB -0.868 41.176 42.059 -0.025 0.000 0.894 81 L HN 0.332 nan 8.230 nan 0.000 0.432 82 A N -1.446 121.393 122.820 0.032 0.000 1.933 82 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 82 A C 2.322 179.956 177.584 0.084 0.000 1.175 82 A CA 1.888 53.950 52.037 0.042 0.000 0.628 82 A CB -1.221 17.787 19.000 0.012 0.000 0.814 82 A HN 0.668 nan 8.150 nan 0.000 0.444 83 Y N -0.542 119.771 120.300 0.022 0.000 2.145 83 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 83 Y C 2.438 178.421 175.900 0.138 0.000 1.145 83 Y CA 2.441 60.583 58.100 0.070 0.000 1.148 83 Y CB -0.506 37.978 38.460 0.040 0.000 0.981 83 Y HN 0.570 nan 8.280 nan 0.000 0.507 84 H N -0.725 118.491 119.070 0.243 0.000 2.387 84 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 84 H C 2.024 177.444 175.328 0.152 0.000 1.099 84 H CA 2.330 58.477 56.048 0.166 0.000 1.315 84 H CB -0.350 29.416 29.762 0.006 0.000 1.380 84 H HN 0.264 nan 8.280 nan 0.000 0.513 85 V N -0.678 119.324 119.914 0.147 0.000 2.283 85 V HA -0.222 3.898 4.120 -0.000 0.000 0.243 85 V C 2.508 178.578 176.094 -0.039 0.000 1.039 85 V CA 1.465 63.803 62.300 0.063 0.000 1.016 85 V CB -0.551 31.309 31.823 0.061 0.000 0.650 85 V HN 0.318 nan 8.190 nan 0.000 0.449 86 V N -0.103 119.764 119.914 -0.078 0.000 2.233 86 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 86 V C 2.432 178.403 176.094 -0.205 0.000 1.050 86 V CA 2.156 64.376 62.300 -0.133 0.000 1.010 86 V CB -0.614 31.124 31.823 -0.143 0.000 0.637 86 V HN 0.398 nan 8.190 nan 0.000 0.444 87 V N 0.921 120.649 119.914 -0.311 0.000 2.490 87 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 87 V C 2.579 178.456 176.094 -0.362 0.000 1.061 87 V CA 1.996 64.083 62.300 -0.355 0.000 1.064 87 V CB -1.345 30.203 31.823 -0.458 0.000 0.670 87 V HN 0.642 nan 8.190 nan 0.000 0.461 88 G N -0.348 108.279 108.800 -0.289 0.000 2.422 88 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 88 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 88 G C 1.550 176.332 174.900 -0.197 0.000 1.140 88 G CA 0.730 45.663 45.100 -0.279 0.000 0.775 88 G HN 0.505 nan 8.290 nan 0.000 0.545 89 I N -0.105 120.367 120.570 -0.164 0.000 2.353 89 I HA -0.053 4.117 4.170 -0.000 0.000 0.248 89 I C 2.787 178.804 176.117 -0.166 0.000 1.119 89 I CA 0.668 61.877 61.300 -0.152 0.000 1.417 89 I CB -0.178 37.752 38.000 -0.118 0.000 1.078 89 I HN 0.135 nan 8.210 nan 0.000 0.421 90 R N 0.406 120.804 120.500 -0.170 0.000 2.082 90 R HA -0.275 4.065 4.340 -0.000 0.000 0.234 90 R C 2.602 178.821 176.300 -0.136 0.000 1.136 90 R CA 1.915 57.918 56.100 -0.162 0.000 0.935 90 R CB -0.559 29.621 30.300 -0.201 0.000 0.842 90 R HN 0.309 nan 8.270 nan 0.000 0.430 91 H N 0.958 119.860 119.070 -0.281 0.000 2.255 91 H HA -0.209 4.347 4.556 -0.000 0.000 0.290 91 H C 2.101 177.248 175.328 -0.302 0.000 1.087 91 H CA 2.713 58.593 56.048 -0.280 0.000 1.213 91 H CB -0.530 29.025 29.762 -0.345 0.000 1.349 91 H HN 0.276 nan 8.280 nan 0.000 0.487 92 M N -0.699 118.761 119.600 -0.233 0.000 2.202 92 M HA -0.196 4.283 4.480 -0.000 0.000 0.262 92 M C 2.708 178.659 176.300 -0.581 0.000 1.063 92 M CA 1.517 56.477 55.300 -0.567 0.000 1.097 92 M CB -0.215 32.036 32.600 -0.582 0.000 1.382 92 M HN 0.246 nan 8.290 nan 0.000 0.413 93 M N -0.830 118.611 119.600 -0.266 0.000 2.229 93 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 93 M C 2.197 178.512 176.300 0.025 0.000 1.063 93 M CA 1.477 56.729 55.300 -0.080 0.000 1.114 93 M CB -0.273 32.297 32.600 -0.050 0.000 1.387 93 M HN 0.308 nan 8.290 nan 0.000 0.420 94 M N 0.011 119.584 119.600 -0.044 0.000 2.099 94 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 94 M C 1.399 177.706 176.300 0.012 0.000 1.067 94 M CA 1.389 56.687 55.300 -0.003 0.000 1.124 94 M CB -0.362 32.221 32.600 -0.029 0.000 1.353 94 M HN 0.127 nan 8.290 nan 0.000 0.410 95 D N -0.078 120.275 120.400 -0.079 0.000 2.221 95 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 95 D C 1.263 177.662 176.300 0.165 0.000 0.982 95 D CA 1.349 55.313 54.000 -0.060 0.000 0.857 95 D CB -0.082 40.555 40.800 -0.271 0.000 0.934 95 D HN 0.301 nan 8.370 nan 0.000 0.475 96 F N -0.844 119.184 119.950 0.129 0.000 2.695 96 F HA 0.346 4.873 4.527 -0.000 0.000 0.303 96 F C 1.923 177.814 175.800 0.152 0.000 1.091 96 F CA -0.165 57.944 58.000 0.181 0.000 1.300 96 F CB 0.067 39.252 39.000 0.308 0.000 1.071 96 F HN -0.008 nan 8.300 nan 0.000 0.578 97 G N -0.547 108.408 108.800 0.258 0.000 2.157 97 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.248 97 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.248 97 G C 0.898 175.799 174.900 0.002 0.000 0.979 97 G CA 0.346 45.495 45.100 0.081 0.000 0.650 97 G HN 0.427 nan 8.290 nan 0.000 0.529 98 Y N -0.238 120.102 120.300 0.067 0.000 2.395 98 Y HA 0.407 4.957 4.550 -0.000 0.000 0.293 98 Y C 1.825 177.728 175.900 0.005 0.000 1.123 98 Y CA 0.717 58.840 58.100 0.038 0.000 1.227 98 Y CB 0.287 38.776 38.460 0.048 0.000 1.012 98 Y HN 0.254 nan 8.280 nan 0.000 0.552 99 L N 0.442 121.749 121.223 0.139 0.000 2.334 99 L HA 0.302 4.642 4.340 -0.000 0.000 0.276 99 L C -0.141 176.743 176.870 0.024 0.000 1.014 99 L CA -0.817 54.054 54.840 0.051 0.000 0.815 99 L CB 1.989 44.054 42.059 0.010 0.000 1.268 99 L HN 0.024 nan 8.230 nan 0.000 0.428 100 E N 0.990 121.193 120.200 0.005 0.000 2.392 100 E HA 0.040 4.390 4.350 -0.000 0.000 0.259 100 E C -0.272 176.326 176.600 -0.004 0.000 1.108 100 E CA 0.036 56.437 56.400 0.000 0.000 0.916 100 E CB 0.815 30.512 29.700 -0.004 0.000 0.989 100 E HN 0.521 nan 8.360 nan 0.000 0.432 101 E N 0.397 120.600 120.200 0.006 0.000 2.569 101 E HA 0.038 4.388 4.350 -0.000 0.000 0.205 101 E C -0.330 176.290 176.600 0.032 0.000 1.006 101 E CA -0.150 56.256 56.400 0.011 0.000 0.985 101 E CB 0.580 30.288 29.700 0.014 0.000 1.060 101 E HN 0.476 nan 8.360 nan 0.000 0.460 102 T N -2.159 112.415 114.554 0.032 0.000 2.828 102 T HA 0.051 4.401 4.350 -0.000 0.000 0.290 102 T C 0.892 175.659 174.700 0.110 0.000 1.019 102 T CA -0.679 61.461 62.100 0.067 0.000 1.031 102 T CB 0.796 69.693 68.868 0.048 0.000 1.001 102 T HN -0.012 nan 8.240 nan 0.000 0.531 103 F N 1.492 121.432 119.950 -0.017 0.000 2.095 103 F HA -0.058 4.468 4.527 -0.000 0.000 0.298 103 F C 2.280 178.068 175.800 -0.020 0.000 1.104 103 F CA 1.764 59.754 58.000 -0.017 0.000 1.232 103 F CB -0.644 38.350 39.000 -0.009 0.000 0.987 103 F HN 0.626 nan 8.300 nan 0.000 0.475 104 E N 0.654 120.786 120.200 -0.115 0.000 2.033 104 E HA -0.257 4.092 4.350 -0.000 0.000 0.199 104 E C 2.449 178.935 176.600 -0.190 0.000 1.011 104 E CA 1.554 57.834 56.400 -0.199 0.000 0.815 104 E CB -1.247 28.410 29.700 -0.072 0.000 0.755 104 E HN 0.438 nan 8.360 nan 0.000 0.451 105 A N 0.878 123.636 122.820 -0.105 0.000 1.940 105 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 105 A C 2.488 179.995 177.584 -0.129 0.000 1.176 105 A CA 2.170 54.151 52.037 -0.093 0.000 0.631 105 A CB -1.093 17.877 19.000 -0.050 0.000 0.814 105 A HN 0.355 nan 8.150 nan 0.000 0.446 106 G N -0.607 108.109 108.800 -0.139 0.000 2.422 106 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 106 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 106 G C 1.694 176.457 174.900 -0.227 0.000 1.146 106 G CA 1.058 46.068 45.100 -0.150 0.000 0.769 106 G HN 0.568 nan 8.290 nan 0.000 0.547 107 K N 0.019 120.216 120.400 -0.340 0.000 2.001 107 K HA -0.001 4.319 4.320 -0.000 0.000 0.208 107 K C 2.746 179.203 176.600 -0.239 0.000 1.048 107 K CA 0.794 56.883 56.287 -0.331 0.000 0.932 107 K CB -0.177 32.059 32.500 -0.440 0.000 0.715 107 K HN 0.116 nan 8.250 nan 0.000 0.437 108 R N 0.712 121.092 120.500 -0.201 0.000 2.096 108 R HA -0.158 4.181 4.340 -0.000 0.000 0.240 108 R C 2.624 178.820 176.300 -0.173 0.000 1.139 108 R CA 2.176 58.183 56.100 -0.154 0.000 0.952 108 R CB -0.416 29.814 30.300 -0.115 0.000 0.854 108 R HN 0.298 nan 8.270 nan 0.000 0.436 109 S N 0.112 115.704 115.700 -0.181 0.000 2.406 109 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 109 S C 2.169 176.601 174.600 -0.280 0.000 1.020 109 S CA 0.768 58.855 58.200 -0.188 0.000 0.965 109 S CB -0.044 63.062 63.200 -0.156 0.000 0.798 109 S HN 0.373 nan 8.310 nan 0.000 0.488 110 A N 2.294 124.905 122.820 -0.348 0.000 1.877 110 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 110 A C 2.278 179.345 177.584 -0.861 0.000 1.186 110 A CA 1.570 53.251 52.037 -0.592 0.000 0.620 110 A CB -0.629 18.070 19.000 -0.501 0.000 0.822 110 A HN 0.556 nan 8.150 nan 0.000 0.443 111 K N -0.461 119.632 120.400 -0.512 0.000 2.002 111 K HA -0.055 4.264 4.320 -0.000 0.000 0.209 111 K C 1.806 178.287 176.600 -0.198 0.000 1.048 111 K CA 1.627 57.724 56.287 -0.317 0.000 0.930 111 K CB -0.385 32.041 32.500 -0.123 0.000 0.714 111 K HN 0.519 nan 8.250 nan 0.000 0.438 112 I N 0.839 121.305 120.570 -0.173 0.000 2.264 112 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 112 I C 2.205 178.258 176.117 -0.106 0.000 1.111 112 I CA 1.064 62.302 61.300 -0.104 0.000 1.382 112 I CB -0.222 37.720 38.000 -0.097 0.000 1.060 112 I HN 0.102 nan 8.210 nan 0.000 0.418 113 S N 0.527 116.102 115.700 -0.209 0.000 2.356 113 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 113 S C 1.815 176.418 174.600 0.004 0.000 1.032 113 S CA 1.306 59.397 58.200 -0.182 0.000 1.005 113 S CB -0.307 62.704 63.200 -0.315 0.000 0.867 113 S HN 0.250 nan 8.310 nan 0.000 0.449 114 F N 1.624 121.570 119.950 -0.007 0.000 2.069 114 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 114 F C 2.520 178.347 175.800 0.045 0.000 1.113 114 F CA 0.004 58.041 58.000 0.060 0.000 1.214 114 F CB -1.640 37.408 39.000 0.080 0.000 0.978 114 F HN -0.008 nan 8.300 nan 0.000 0.474 115 V N 0.919 120.961 119.914 0.213 0.000 2.231 115 V HA -0.339 3.780 4.120 -0.000 0.000 0.250 115 V C 2.506 178.656 176.094 0.092 0.000 1.058 115 V CA 2.163 64.537 62.300 0.124 0.000 1.022 115 V CB -0.789 31.077 31.823 0.072 0.000 0.640 115 V HN 0.294 nan 8.190 nan 0.000 0.445 116 I N -0.244 120.361 120.570 0.058 0.000 2.248 116 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 116 I C 2.462 178.612 176.117 0.056 0.000 1.107 116 I CA 1.993 63.314 61.300 0.037 0.000 1.373 116 I CB -0.733 37.266 38.000 -0.001 0.000 1.055 116 I HN 0.367 nan 8.210 nan 0.000 0.418 117 T N 0.340 114.947 114.554 0.088 0.000 2.777 117 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 117 T C 2.052 176.820 174.700 0.112 0.000 1.040 117 T CA 1.071 63.236 62.100 0.108 0.000 1.141 117 T CB -0.240 68.746 68.868 0.198 0.000 0.868 117 T HN 0.101 nan 8.240 nan 0.000 0.444 118 V N 1.405 121.397 119.914 0.130 0.000 2.287 118 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 118 V C 2.662 178.823 176.094 0.112 0.000 1.053 118 V CA 1.410 63.785 62.300 0.125 0.000 1.027 118 V CB -0.703 31.192 31.823 0.121 0.000 0.646 118 V HN 0.312 nan 8.190 nan 0.000 0.447 119 V N -0.213 119.755 119.914 0.090 0.000 2.255 119 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 119 V C 2.323 178.464 176.094 0.077 0.000 1.051 119 V CA 2.213 64.559 62.300 0.076 0.000 1.018 119 V CB -0.611 31.245 31.823 0.055 0.000 0.641 119 V HN 0.450 nan 8.190 nan 0.000 0.445 120 L N -0.034 121.228 121.223 0.066 0.000 2.079 120 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 120 L C 2.702 179.615 176.870 0.072 0.000 1.081 120 L CA 1.891 56.765 54.840 0.056 0.000 0.752 120 L CB -0.717 41.364 42.059 0.036 0.000 0.896 120 L HN 0.409 nan 8.230 nan 0.000 0.433 121 S N -0.059 115.693 115.700 0.086 0.000 2.399 121 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 121 S C 1.924 176.707 174.600 0.304 0.000 1.022 121 S CA 1.082 59.358 58.200 0.126 0.000 0.983 121 S CB -0.075 63.209 63.200 0.140 0.000 0.803 121 S HN 0.293 nan 8.310 nan 0.000 0.480 122 L N 0.614 121.970 121.223 0.223 0.000 2.068 122 L HA 0.054 4.394 4.340 -0.000 0.000 0.204 122 L C 2.359 179.327 176.870 0.163 0.000 1.076 122 L CA 0.834 55.793 54.840 0.198 0.000 0.753 122 L CB -0.518 41.616 42.059 0.124 0.000 0.910 122 L HN 0.283 nan 8.230 nan 0.000 0.439 123 L N -0.114 121.181 121.223 0.121 0.000 2.127 123 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 123 L C 2.811 179.754 176.870 0.123 0.000 1.089 123 L CA 1.116 56.016 54.840 0.099 0.000 0.757 123 L CB -0.752 41.349 42.059 0.071 0.000 0.899 123 L HN 0.287 nan 8.230 nan 0.000 0.434 124 A N 0.240 123.150 122.820 0.149 0.000 1.872 124 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 124 A C 2.437 180.191 177.584 0.283 0.000 1.187 124 A CA 1.457 53.595 52.037 0.168 0.000 0.614 124 A CB -1.164 17.894 19.000 0.096 0.000 0.826 124 A HN 0.407 nan 8.150 nan 0.000 0.442 125 G N -0.459 108.580 108.800 0.398 0.000 2.440 125 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 125 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 125 G C 1.533 176.593 174.900 0.266 0.000 1.154 125 G CA 1.290 46.605 45.100 0.358 0.000 0.767 125 G HN 0.295 nan 8.290 nan 0.000 0.552 126 V N 0.764 120.792 119.914 0.190 0.000 2.261 126 V HA -0.127 3.992 4.120 -0.000 0.000 0.246 126 V C 2.710 178.912 176.094 0.181 0.000 1.047 126 V CA 1.722 64.111 62.300 0.148 0.000 1.015 126 V CB -0.475 31.398 31.823 0.083 0.000 0.642 126 V HN 0.392 nan 8.190 nan 0.000 0.446 127 L N -0.442 120.873 121.223 0.154 0.000 2.263 127 L HA -0.155 4.185 4.340 -0.000 0.000 0.216 127 L C 1.886 178.847 176.870 0.152 0.000 1.111 127 L CA 1.285 56.206 54.840 0.135 0.000 0.773 127 L CB 0.008 42.131 42.059 0.106 0.000 0.906 127 L HN 0.191 nan 8.230 nan 0.000 0.439 128 V N -2.275 117.757 119.914 0.197 0.000 3.661 128 V HA -0.002 4.117 4.120 -0.000 0.000 0.271 128 V C 0.688 176.892 176.094 0.185 0.000 1.315 128 V CA -0.164 62.237 62.300 0.170 0.000 1.072 128 V CB -0.132 31.798 31.823 0.178 0.000 0.830 128 V HN 0.392 nan 8.190 nan 0.000 0.443 129 W N 0.000 121.345 121.300 0.074 0.000 2.388 129 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 129 W CA 0.000 57.391 57.345 0.076 0.000 1.226 129 W CB 0.000 29.492 29.460 0.053 0.000 1.126 129 W HN 0.000 nan 8.180 nan 0.000 0.535