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 3dbo_1_B DATA FIRST_RESID 20 DATA SEQUENCE PAAGVLDTSV FIAXXXXXQL DEALIPDRVA TTVVTLAELR VGVLAAATTD DATA SEQUENCE IRAQRLATLE SVADMETLPV DDDAARMWAR LRIHLAESGR RVRINDLWIA DATA SEQUENCE AVAASRALPV ITQDDDFAAL DGAASVEIIR 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.292 177.300 -0.013 0.000 1.155 20 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 20 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 21 A N 0.102 122.916 122.820 -0.010 0.000 1.898 21 A HA 0.433 4.753 4.320 0.000 0.000 0.216 21 A C 1.019 178.597 177.584 -0.009 0.000 1.181 21 A CA 2.124 54.156 52.037 -0.008 0.000 0.620 21 A CB -0.651 18.346 19.000 -0.005 0.000 0.819 21 A HN 0.991 nan 8.150 nan 0.000 0.442 22 A N -2.535 120.280 122.820 -0.009 0.000 2.515 22 A HA 0.712 5.032 4.320 0.000 0.000 0.296 22 A C -0.062 177.514 177.584 -0.013 0.000 1.094 22 A CA -0.044 51.988 52.037 -0.008 0.000 0.718 22 A CB 1.096 20.094 19.000 -0.002 0.000 1.307 22 A HN 1.402 nan 8.150 nan 0.000 0.408 23 G N -1.202 107.590 108.800 -0.014 0.000 2.660 23 G HA2 0.583 4.543 3.960 0.000 0.000 0.290 23 G HA3 0.583 4.543 3.960 0.000 0.000 0.290 23 G C -1.880 173.012 174.900 -0.014 0.000 1.432 23 G CA -0.423 44.664 45.100 -0.022 0.000 0.807 23 G HN 1.144 nan 8.290 nan 0.000 0.485 24 V N 1.224 121.125 119.914 -0.022 0.000 2.357 24 V HA 0.387 4.507 4.120 0.000 0.000 0.284 24 V C 0.195 176.282 176.094 -0.012 0.000 1.018 24 V CA -0.541 61.758 62.300 -0.001 0.000 0.841 24 V CB 0.980 32.806 31.823 0.005 0.000 0.991 24 V HN 0.574 nan 8.190 nan 0.000 0.437 25 L N 5.397 126.640 121.223 0.035 0.000 2.416 25 L HA 0.351 4.691 4.340 0.000 0.000 0.272 25 L C 0.686 177.636 176.870 0.134 0.000 1.161 25 L CA -0.274 54.597 54.840 0.052 0.000 0.845 25 L CB 0.423 42.521 42.059 0.066 0.000 1.119 25 L HN 0.730 nan 8.230 nan 0.000 0.464 26 D N 0.954 121.417 120.400 0.104 0.000 2.478 26 D HA 0.101 4.741 4.640 0.000 0.000 0.274 26 D C 0.757 177.243 176.300 0.310 0.000 1.234 26 D CA -0.501 53.614 54.000 0.193 0.000 1.069 26 D CB 0.585 41.500 40.800 0.191 0.000 1.113 26 D HN 0.447 nan 8.370 nan 0.000 0.571 27 T N -0.700 114.026 114.554 0.288 0.000 2.857 27 T HA -0.121 4.229 4.350 0.000 0.000 0.266 27 T C 1.869 176.754 174.700 0.308 0.000 1.048 27 T CA 1.851 64.127 62.100 0.293 0.000 1.139 27 T CB -0.478 68.490 68.868 0.167 0.000 0.874 27 T HN 0.600 nan 8.240 nan 0.000 0.455 28 S N 1.605 117.441 115.700 0.226 0.000 2.400 28 S HA -0.100 4.370 4.470 0.000 0.000 0.232 28 S C 2.103 176.772 174.600 0.115 0.000 1.025 28 S CA 0.868 59.165 58.200 0.161 0.000 0.993 28 S CB -0.976 62.312 63.200 0.147 0.000 0.808 28 S HN 0.311 nan 8.310 nan 0.000 0.478 29 V N 0.652 120.610 119.914 0.074 0.000 2.594 29 V HA -0.077 4.043 4.120 0.000 0.000 0.253 29 V C 2.017 178.014 176.094 -0.161 0.000 1.069 29 V CA 1.619 63.866 62.300 -0.089 0.000 1.082 29 V CB -1.095 30.596 31.823 -0.219 0.000 0.680 29 V HN 0.522 nan 8.190 nan 0.000 0.469 30 F N -0.590 119.377 119.950 0.028 0.000 2.661 30 F HA 0.228 4.755 4.527 0.000 0.000 0.298 30 F C 1.067 176.880 175.800 0.023 0.000 1.137 30 F CA 0.425 58.439 58.000 0.023 0.000 1.454 30 F CB -0.108 38.907 39.000 0.024 0.000 1.103 30 F HN 0.052 nan 8.300 nan 0.000 0.577 31 I N -0.161 120.511 120.570 0.169 0.000 2.385 31 I HA 0.412 4.582 4.170 0.000 0.000 0.294 31 I C 0.608 176.763 176.117 0.063 0.000 0.988 31 I CA -1.095 60.272 61.300 0.111 0.000 1.265 31 I CB 1.096 39.157 38.000 0.103 0.000 1.388 31 I HN -0.118 nan 8.210 nan 0.000 0.480 39 L N 1.315 122.523 121.223 -0.024 0.000 2.439 39 L HA 0.304 4.644 4.340 0.000 0.000 0.261 39 L C 0.361 177.215 176.870 -0.026 0.000 1.153 39 L CA -0.437 54.385 54.840 -0.030 0.000 0.808 39 L CB 0.374 42.403 42.059 -0.051 0.000 1.126 39 L HN 0.609 nan 8.230 nan 0.000 0.460 40 D N 1.485 121.870 120.400 -0.025 0.000 2.470 40 D HA -0.010 4.630 4.640 0.000 0.000 0.226 40 D C 0.990 177.274 176.300 -0.028 0.000 1.196 40 D CA -0.018 53.969 54.000 -0.022 0.000 0.979 40 D CB 0.593 41.382 40.800 -0.017 0.000 1.059 40 D HN 0.411 nan 8.370 nan 0.000 0.515 41 E N 2.198 122.382 120.200 -0.028 0.000 2.110 41 E HA -0.198 4.152 4.350 0.000 0.000 0.193 41 E C 1.830 178.414 176.600 -0.027 0.000 0.988 41 E CA 0.894 57.276 56.400 -0.031 0.000 0.804 41 E CB -0.258 29.426 29.700 -0.028 0.000 0.745 41 E HN 0.560 nan 8.360 nan 0.000 0.458 42 A N 1.188 123.995 122.820 -0.021 0.000 1.986 42 A HA -0.168 4.152 4.320 0.000 0.000 0.220 42 A C 2.091 179.663 177.584 -0.020 0.000 1.171 42 A CA 1.231 53.257 52.037 -0.018 0.000 0.640 42 A CB -0.318 18.673 19.000 -0.015 0.000 0.811 42 A HN 0.134 nan 8.150 nan 0.000 0.451 43 L N -0.621 120.588 121.223 -0.023 0.000 2.567 43 L HA 0.287 4.627 4.340 0.000 0.000 0.225 43 L C 0.601 177.452 176.870 -0.032 0.000 1.119 43 L CA 0.275 55.100 54.840 -0.025 0.000 0.871 43 L CB -0.300 41.745 42.059 -0.024 0.000 1.036 43 L HN 0.298 nan 8.230 nan 0.000 0.459 44 I N 1.370 121.918 120.570 -0.036 0.000 2.533 44 I HA 0.071 4.241 4.170 0.000 0.000 0.284 44 I C -1.646 174.451 176.117 -0.034 0.000 1.109 44 I CA -1.605 59.670 61.300 -0.042 0.000 1.412 44 I CB 0.307 38.276 38.000 -0.052 0.000 1.396 44 I HN -0.027 nan 8.210 nan 0.000 0.543 45 P HA 0.017 nan 4.420 nan 0.000 0.271 45 P C 0.158 177.445 177.300 -0.021 0.000 1.233 45 P CA -0.203 62.882 63.100 -0.025 0.000 0.789 45 P CB 0.576 32.262 31.700 -0.024 0.000 0.951 46 D N 0.088 120.479 120.400 -0.016 0.000 2.144 46 D HA -0.088 4.553 4.640 0.000 0.000 0.199 46 D C 0.426 176.719 176.300 -0.011 0.000 0.984 46 D CA 1.574 55.567 54.000 -0.013 0.000 0.834 46 D CB 0.132 40.927 40.800 -0.009 0.000 0.955 46 D HN 0.209 nan 8.370 nan 0.000 0.465 47 R N 0.351 120.846 120.500 -0.009 0.000 2.534 47 R HA 0.452 4.792 4.340 0.000 0.000 0.301 47 R C -0.439 175.859 176.300 -0.004 0.000 0.961 47 R CA -0.741 55.357 56.100 -0.004 0.000 0.871 47 R CB 2.281 32.581 30.300 -0.000 0.000 1.170 47 R HN -0.106 nan 8.270 nan 0.000 0.446 48 V N -1.178 118.736 119.914 0.000 0.000 2.823 48 V HA 1.011 5.131 4.120 0.000 0.000 0.312 48 V C -0.357 175.753 176.094 0.026 0.000 1.072 48 V CA -0.967 61.336 62.300 0.005 0.000 0.937 48 V CB 1.958 33.775 31.823 -0.010 0.000 1.013 48 V HN 0.854 nan 8.190 nan 0.000 0.430 49 A N 2.088 124.930 122.820 0.037 0.000 2.437 49 A HA 0.978 5.298 4.320 0.000 0.000 0.292 49 A C -0.196 177.441 177.584 0.090 0.000 1.173 49 A CA -0.135 51.937 52.037 0.058 0.000 0.785 49 A CB 2.011 21.036 19.000 0.042 0.000 1.351 49 A HN 1.318 nan 8.150 nan 0.000 0.431 50 T N -1.345 113.272 114.554 0.106 0.000 2.676 50 T HA 0.782 5.132 4.350 0.000 0.000 0.269 50 T C 0.005 174.752 174.700 0.079 0.000 0.952 50 T CA 0.429 62.605 62.100 0.128 0.000 1.040 50 T CB 1.383 70.375 68.868 0.208 0.000 1.352 50 T HN 1.560 nan 8.240 nan 0.000 0.554 51 T N -1.226 113.373 114.554 0.074 0.000 2.910 51 T HA 0.479 4.829 4.350 0.000 0.000 0.287 51 T C 1.552 176.264 174.700 0.019 0.000 1.050 51 T CA 0.001 62.134 62.100 0.055 0.000 1.011 51 T CB 0.847 69.769 68.868 0.089 0.000 1.195 51 T HN 0.700 nan 8.240 nan 0.000 0.540 52 V N -0.069 119.846 119.914 0.002 0.000 2.720 52 V HA -0.044 4.076 4.120 0.000 0.000 0.256 52 V C 2.276 178.351 176.094 -0.033 0.000 1.082 52 V CA 1.286 63.568 62.300 -0.031 0.000 1.101 52 V CB -1.531 30.259 31.823 -0.056 0.000 0.693 52 V HN 0.693 nan 8.190 nan 0.000 0.479 53 V N 1.070 120.985 119.914 0.002 0.000 2.343 53 V HA -0.229 3.891 4.120 0.000 0.000 0.247 53 V C 2.782 178.886 176.094 0.017 0.000 1.051 53 V CA 2.760 65.073 62.300 0.023 0.000 1.036 53 V CB -1.221 30.668 31.823 0.109 0.000 0.654 53 V HN 0.632 nan 8.190 nan 0.000 0.451 54 T N 0.419 114.983 114.554 0.018 0.000 2.821 54 T HA -0.137 4.213 4.350 0.000 0.000 0.267 54 T C 1.901 176.529 174.700 -0.121 0.000 1.046 54 T CA 1.531 63.609 62.100 -0.036 0.000 1.139 54 T CB -0.318 68.532 68.868 -0.030 0.000 0.871 54 T HN 0.279 nan 8.240 nan 0.000 0.454 55 L N 1.770 122.927 121.223 -0.110 0.000 2.013 55 L HA -0.076 4.264 4.340 0.000 0.000 0.212 55 L C 2.589 179.405 176.870 -0.090 0.000 1.073 55 L CA 2.127 56.896 54.840 -0.117 0.000 0.753 55 L CB -1.151 40.858 42.059 -0.084 0.000 0.890 55 L HN 0.233 nan 8.230 nan 0.000 0.432 56 A N -0.999 121.781 122.820 -0.065 0.000 1.877 56 A HA -0.232 4.088 4.320 0.000 0.000 0.216 56 A C 2.192 179.751 177.584 -0.042 0.000 1.186 56 A CA 1.888 53.893 52.037 -0.052 0.000 0.620 56 A CB -0.658 18.313 19.000 -0.048 0.000 0.822 56 A HN 0.631 nan 8.150 nan 0.000 0.443 57 E N -0.264 119.915 120.200 -0.035 0.000 2.072 57 E HA -0.100 4.250 4.350 0.000 0.000 0.191 57 E C 1.971 178.550 176.600 -0.035 0.000 0.985 57 E CA 0.997 57.386 56.400 -0.018 0.000 0.801 57 E CB -0.261 29.445 29.700 0.010 0.000 0.750 57 E HN 0.623 nan 8.360 nan 0.000 0.452 58 L N 0.462 121.639 121.223 -0.077 0.000 2.083 58 L HA -0.156 4.184 4.340 0.000 0.000 0.209 58 L C 2.722 179.554 176.870 -0.063 0.000 1.083 58 L CA 0.982 55.767 54.840 -0.092 0.000 0.752 58 L CB -0.343 41.604 42.059 -0.188 0.000 0.899 58 L HN 0.065 nan 8.230 nan 0.000 0.433 59 R N -0.170 120.293 120.500 -0.062 0.000 2.075 59 R HA -0.133 4.207 4.340 0.000 0.000 0.232 59 R C 2.337 178.618 176.300 -0.030 0.000 1.126 59 R CA 1.185 57.258 56.100 -0.046 0.000 0.963 59 R CB -0.224 30.048 30.300 -0.047 0.000 0.858 59 R HN 0.133 nan 8.270 nan 0.000 0.435 60 V N 0.629 120.527 119.914 -0.026 0.000 2.407 60 V HA -0.152 3.969 4.120 0.000 0.000 0.248 60 V C 2.162 178.250 176.094 -0.010 0.000 1.055 60 V CA 2.206 64.497 62.300 -0.016 0.000 1.049 60 V CB -0.560 31.256 31.823 -0.011 0.000 0.662 60 V HN 0.670 nan 8.190 nan 0.000 0.455 61 G N -0.600 108.194 108.800 -0.010 0.000 2.476 61 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 61 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 61 G C 1.672 176.570 174.900 -0.004 0.000 1.164 61 G CA 1.374 46.472 45.100 -0.003 0.000 0.768 61 G HN 0.433 nan 8.290 nan 0.000 0.560 62 V N 0.981 120.888 119.914 -0.011 0.000 2.295 62 V HA -0.129 3.991 4.120 0.000 0.000 0.246 62 V C 2.888 178.978 176.094 -0.007 0.000 1.049 62 V CA 1.594 63.888 62.300 -0.009 0.000 1.024 62 V CB -0.426 31.389 31.823 -0.014 0.000 0.648 62 V HN 0.357 nan 8.190 nan 0.000 0.447 63 L N -0.074 121.143 121.223 -0.009 0.000 2.217 63 L HA -0.030 4.310 4.340 0.000 0.000 0.211 63 L C 2.462 179.330 176.870 -0.004 0.000 1.107 63 L CA 1.209 56.045 54.840 -0.008 0.000 0.783 63 L CB -0.610 41.442 42.059 -0.010 0.000 0.919 63 L HN 0.358 nan 8.230 nan 0.000 0.442 64 A N 0.140 122.959 122.820 -0.002 0.000 2.132 64 A HA 0.330 4.651 4.320 0.000 0.000 0.213 64 A C 1.385 178.970 177.584 0.003 0.000 1.154 64 A CA 0.370 52.407 52.037 0.001 0.000 0.753 64 A CB -0.282 18.719 19.000 0.003 0.000 0.826 64 A HN 0.251 nan 8.150 nan 0.000 0.469 65 A N -0.157 122.665 122.820 0.003 0.000 2.546 65 A HA 0.436 4.756 4.320 0.000 0.000 0.243 65 A C 1.398 178.985 177.584 0.004 0.000 1.063 65 A CA 0.466 52.506 52.037 0.005 0.000 0.757 65 A CB 0.103 19.106 19.000 0.005 0.000 0.991 65 A HN 1.103 nan 8.150 nan 0.000 0.503 66 A N 2.362 125.185 122.820 0.005 0.000 2.021 66 A HA 0.351 4.671 4.320 0.000 0.000 0.216 66 A C 1.297 178.884 177.584 0.004 0.000 1.163 66 A CA 1.629 53.668 52.037 0.005 0.000 0.676 66 A CB -0.338 18.665 19.000 0.005 0.000 0.818 66 A HN 1.428 nan 8.150 nan 0.000 0.453 67 T N -5.762 108.795 114.554 0.005 0.000 2.906 67 T HA 0.434 4.784 4.350 0.000 0.000 0.295 67 T C 0.702 175.405 174.700 0.005 0.000 1.075 67 T CA 0.260 62.362 62.100 0.005 0.000 1.005 67 T CB 1.247 70.118 68.868 0.006 0.000 1.136 67 T HN -0.046 nan 8.240 nan 0.000 0.498 68 T N 0.686 115.242 114.554 0.004 0.000 2.759 68 T HA -0.125 4.225 4.350 0.000 0.000 0.269 68 T C 1.453 176.156 174.700 0.006 0.000 1.042 68 T CA 1.994 64.097 62.100 0.004 0.000 1.140 68 T CB -0.557 68.313 68.868 0.004 0.000 0.864 68 T HN 0.862 nan 8.240 nan 0.000 0.455 69 D N 0.735 121.139 120.400 0.006 0.000 2.117 69 D HA -0.023 4.617 4.640 0.000 0.000 0.198 69 D C 1.960 178.266 176.300 0.010 0.000 0.982 69 D CA 0.791 54.796 54.000 0.008 0.000 0.828 69 D CB -0.265 40.540 40.800 0.008 0.000 0.967 69 D HN 0.361 nan 8.370 nan 0.000 0.464 70 I N -0.189 120.387 120.570 0.010 0.000 2.252 70 I HA -0.174 3.996 4.170 0.000 0.000 0.245 70 I C 2.652 178.775 176.117 0.011 0.000 1.102 70 I CA 0.687 61.994 61.300 0.011 0.000 1.385 70 I CB -0.278 37.729 38.000 0.011 0.000 1.064 70 I HN 0.010 nan 8.210 nan 0.000 0.414 71 R N 1.134 121.638 120.500 0.008 0.000 2.083 71 R HA -0.205 4.135 4.340 0.000 0.000 0.237 71 R C 2.385 178.689 176.300 0.006 0.000 1.137 71 R CA 1.751 57.854 56.100 0.005 0.000 0.951 71 R CB -0.276 30.026 30.300 0.003 0.000 0.851 71 R HN 0.368 nan 8.270 nan 0.000 0.434 72 A N 0.614 123.439 122.820 0.007 0.000 1.902 72 A HA -0.220 4.100 4.320 0.000 0.000 0.217 72 A C 2.061 179.652 177.584 0.012 0.000 1.181 72 A CA 1.467 53.509 52.037 0.008 0.000 0.623 72 A CB -0.480 18.525 19.000 0.008 0.000 0.818 72 A HN 0.492 nan 8.150 nan 0.000 0.443 73 Q N -0.809 118.999 119.800 0.015 0.000 2.050 73 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 73 Q C 2.386 178.401 176.000 0.024 0.000 0.980 73 Q CA 1.624 57.439 55.803 0.021 0.000 0.840 73 Q CB -0.180 28.571 28.738 0.022 0.000 0.898 73 Q HN 0.613 nan 8.270 nan 0.000 0.424 74 R N 0.029 120.540 120.500 0.019 0.000 2.115 74 R HA -0.106 4.234 4.340 0.000 0.000 0.230 74 R C 2.250 178.554 176.300 0.007 0.000 1.111 74 R CA 0.670 56.779 56.100 0.016 0.000 0.976 74 R CB -0.251 30.055 30.300 0.010 0.000 0.870 74 R HN 0.162 nan 8.270 nan 0.000 0.445 75 L N 0.841 122.066 121.223 0.005 0.000 2.046 75 L HA -0.078 4.262 4.340 0.000 0.000 0.208 75 L C 2.249 179.122 176.870 0.005 0.000 1.077 75 L CA 1.868 56.707 54.840 -0.000 0.000 0.747 75 L CB -0.685 41.374 42.059 -0.000 0.000 0.896 75 L HN 0.107 nan 8.230 nan 0.000 0.432 76 A N -1.473 121.356 122.820 0.015 0.000 1.917 76 A HA -0.249 4.071 4.320 0.000 0.000 0.219 76 A C 2.247 179.855 177.584 0.039 0.000 1.182 76 A CA 2.477 54.529 52.037 0.025 0.000 0.633 76 A CB -1.271 17.747 19.000 0.029 0.000 0.819 76 A HN 0.540 nan 8.150 nan 0.000 0.448 77 T N 0.051 114.631 114.554 0.044 0.000 2.708 77 T HA -0.152 4.199 4.350 0.000 0.000 0.266 77 T C 1.836 176.536 174.700 -0.000 0.000 1.037 77 T CA 1.483 63.625 62.100 0.069 0.000 1.146 77 T CB -0.436 68.476 68.868 0.074 0.000 0.865 77 T HN 0.333 nan 8.240 nan 0.000 0.435 78 L N 1.483 122.684 121.223 -0.038 0.000 2.042 78 L HA -0.080 4.260 4.340 0.000 0.000 0.210 78 L C 2.249 179.088 176.870 -0.052 0.000 1.076 78 L CA 1.826 56.619 54.840 -0.078 0.000 0.749 78 L CB -0.668 41.356 42.059 -0.058 0.000 0.893 78 L HN 0.250 nan 8.230 nan 0.000 0.432 79 E N -0.844 119.348 120.200 -0.014 0.000 2.204 79 E HA -0.181 4.169 4.350 0.000 0.000 0.194 79 E C 2.183 178.795 176.600 0.021 0.000 0.989 79 E CA 1.134 57.534 56.400 0.000 0.000 0.824 79 E CB -0.182 29.522 29.700 0.008 0.000 0.756 79 E HN 0.728 nan 8.360 nan 0.000 0.477 80 S N 0.452 116.182 115.700 0.049 0.000 2.469 80 S HA -0.112 4.358 4.470 0.000 0.000 0.238 80 S C 1.966 176.639 174.600 0.122 0.000 0.998 80 S CA 1.046 59.309 58.200 0.106 0.000 0.957 80 S CB -0.293 63.018 63.200 0.186 0.000 0.764 80 S HN 0.225 nan 8.310 nan 0.000 0.514 81 V N -1.877 118.066 119.914 0.049 0.000 3.596 81 V HA 0.641 4.761 4.120 0.000 0.000 0.289 81 V C 2.214 178.317 176.094 0.014 0.000 1.336 81 V CA 0.222 62.542 62.300 0.033 0.000 1.137 81 V CB -1.048 30.723 31.823 -0.086 0.000 0.966 81 V HN 0.448 nan 8.190 nan 0.000 0.428 82 A N 0.997 123.824 122.820 0.012 0.000 1.972 82 A HA -0.155 4.165 4.320 0.000 0.000 0.219 82 A C 1.776 179.366 177.584 0.010 0.000 1.169 82 A CA 2.139 54.178 52.037 0.004 0.000 0.635 82 A CB -0.453 18.549 19.000 0.003 0.000 0.810 82 A HN 0.577 nan 8.150 nan 0.000 0.446 83 D N -1.601 118.812 120.400 0.022 0.000 2.367 83 D HA 0.133 4.773 4.640 0.000 0.000 0.207 83 D C 0.740 177.056 176.300 0.026 0.000 1.034 83 D CA 0.110 54.122 54.000 0.021 0.000 0.861 83 D CB -0.048 40.765 40.800 0.023 0.000 0.943 83 D HN 0.502 nan 8.370 nan 0.000 0.515 84 M N 1.369 120.991 119.600 0.038 0.000 2.216 84 M HA 0.119 4.599 4.480 0.000 0.000 0.356 84 M C -0.124 176.197 176.300 0.036 0.000 1.205 84 M CA -0.632 54.698 55.300 0.049 0.000 1.122 84 M CB 1.262 33.915 32.600 0.088 0.000 1.571 84 M HN -0.322 nan 8.290 nan 0.000 0.464 85 E N 3.044 123.264 120.200 0.034 0.000 2.585 85 E HA -0.019 4.331 4.350 0.000 0.000 0.252 85 E C -0.918 175.700 176.600 0.031 0.000 0.981 85 E CA 0.582 56.998 56.400 0.027 0.000 0.943 85 E CB 0.330 30.045 29.700 0.026 0.000 0.923 85 E HN 0.551 nan 8.360 nan 0.000 0.486 86 T N 3.474 118.039 114.554 0.018 0.000 2.821 86 T HA 0.442 4.792 4.350 0.000 0.000 0.307 86 T C 0.183 174.891 174.700 0.012 0.000 1.034 86 T CA -0.855 61.253 62.100 0.014 0.000 0.953 86 T CB 0.101 68.965 68.868 -0.007 0.000 0.968 86 T HN 0.341 nan 8.240 nan 0.000 0.462 87 L N 5.878 127.116 121.223 0.025 0.000 2.367 87 L HA 0.404 4.744 4.340 0.000 0.000 0.275 87 L C -1.704 175.178 176.870 0.019 0.000 1.129 87 L CA -2.042 52.814 54.840 0.026 0.000 0.839 87 L CB 0.657 42.741 42.059 0.041 0.000 1.133 87 L HN 0.438 nan 8.230 nan 0.000 0.453 88 P HA 0.117 nan 4.420 nan 0.000 0.278 88 P C -0.738 176.562 177.300 0.000 0.000 1.266 88 P CA -0.458 62.635 63.100 -0.011 0.000 0.807 88 P CB 1.253 32.942 31.700 -0.019 0.000 1.094 89 V N 2.609 122.496 119.914 -0.045 0.000 2.372 89 V HA 0.110 4.230 4.120 0.000 0.000 0.261 89 V C 0.653 176.728 176.094 -0.033 0.000 1.055 89 V CA 0.205 62.483 62.300 -0.037 0.000 0.930 89 V CB -0.500 31.189 31.823 -0.223 0.000 1.031 89 V HN 0.662 nan 8.190 nan 0.000 0.479 90 D N 2.597 123.013 120.400 0.026 0.000 2.588 90 D HA 0.255 4.895 4.640 0.000 0.000 0.268 90 D C 0.646 176.977 176.300 0.052 0.000 1.176 90 D CA -0.796 53.217 54.000 0.022 0.000 1.080 90 D CB 0.579 41.393 40.800 0.024 0.000 1.186 90 D HN 0.165 nan 8.370 nan 0.000 0.619 91 D N -0.605 119.822 120.400 0.044 0.000 2.123 91 D HA -0.130 4.510 4.640 0.000 0.000 0.196 91 D C 1.214 177.564 176.300 0.083 0.000 0.992 91 D CA 1.148 55.184 54.000 0.058 0.000 0.833 91 D CB -0.217 40.608 40.800 0.041 0.000 0.954 91 D HN 0.369 nan 8.370 nan 0.000 0.455 92 D N 0.203 120.648 120.400 0.075 0.000 2.144 92 D HA -0.058 4.582 4.640 0.000 0.000 0.200 92 D C 1.999 178.370 176.300 0.118 0.000 0.978 92 D CA 1.141 55.190 54.000 0.082 0.000 0.833 92 D CB -0.237 40.600 40.800 0.062 0.000 0.961 92 D HN 0.148 nan 8.370 nan 0.000 0.470 93 A N 0.920 123.827 122.820 0.145 0.000 1.930 93 A HA 0.003 4.323 4.320 0.000 0.000 0.217 93 A C 2.301 180.072 177.584 0.311 0.000 1.175 93 A CA 1.962 54.131 52.037 0.221 0.000 0.627 93 A CB -0.628 18.515 19.000 0.238 0.000 0.815 93 A HN 0.221 nan 8.150 nan 0.000 0.443 94 A N 0.043 123.040 122.820 0.295 0.000 1.877 94 A HA -0.180 4.140 4.320 0.000 0.000 0.216 94 A C 2.248 179.986 177.584 0.256 0.000 1.186 94 A CA 1.577 53.816 52.037 0.337 0.000 0.620 94 A CB -0.481 18.651 19.000 0.220 0.000 0.822 94 A HN 0.553 nan 8.150 nan 0.000 0.443 95 R N -1.824 118.782 120.500 0.177 0.000 2.081 95 R HA -0.130 4.210 4.340 0.000 0.000 0.235 95 R C 2.199 178.576 176.300 0.129 0.000 1.131 95 R CA 1.653 57.834 56.100 0.135 0.000 0.960 95 R CB -0.402 29.954 30.300 0.093 0.000 0.856 95 R HN 0.547 nan 8.270 nan 0.000 0.436 96 M N -0.138 119.542 119.600 0.133 0.000 2.117 96 M HA -0.164 4.316 4.480 0.000 0.000 0.262 96 M C 1.772 178.127 176.300 0.091 0.000 1.065 96 M CA 1.592 56.950 55.300 0.096 0.000 1.114 96 M CB -0.511 32.149 32.600 0.099 0.000 1.361 96 M HN 0.240 nan 8.290 nan 0.000 0.408 97 W N 0.469 121.720 121.300 -0.082 0.000 2.338 97 W HA -0.217 4.443 4.660 0.000 0.000 0.304 97 W C 2.162 178.557 176.519 -0.206 0.000 1.212 97 W CA 2.874 60.066 57.345 -0.256 0.000 1.264 97 W CB -0.525 28.574 29.460 -0.602 0.000 1.142 97 W HN 0.344 nan 8.180 nan 0.000 0.512 98 A N 0.398 123.360 122.820 0.237 0.000 1.877 98 A HA -0.224 4.096 4.320 0.000 0.000 0.216 98 A C 2.030 179.585 177.584 -0.049 0.000 1.186 98 A CA 1.979 54.093 52.037 0.127 0.000 0.620 98 A CB -1.048 18.061 19.000 0.182 0.000 0.822 98 A HN 0.424 nan 8.150 nan 0.000 0.443 99 R N -0.317 120.168 120.500 -0.025 0.000 2.083 99 R HA -0.094 4.246 4.340 0.000 0.000 0.237 99 R C 2.030 178.276 176.300 -0.090 0.000 1.137 99 R CA 1.771 57.845 56.100 -0.044 0.000 0.951 99 R CB -0.443 29.840 30.300 -0.028 0.000 0.851 99 R HN 0.526 nan 8.270 nan 0.000 0.434 100 L N 0.029 121.161 121.223 -0.151 0.000 2.046 100 L HA -0.133 4.207 4.340 0.000 0.000 0.208 100 L C 2.744 179.458 176.870 -0.259 0.000 1.077 100 L CA 1.206 55.938 54.840 -0.180 0.000 0.747 100 L CB -0.443 41.492 42.059 -0.206 0.000 0.896 100 L HN 0.168 nan 8.230 nan 0.000 0.432 101 R N 1.328 121.530 120.500 -0.496 0.000 2.081 101 R HA -0.185 4.155 4.340 0.000 0.000 0.235 101 R C 2.186 178.311 176.300 -0.292 0.000 1.131 101 R CA 1.930 57.679 56.100 -0.586 0.000 0.960 101 R CB -0.671 29.014 30.300 -1.026 0.000 0.856 101 R HN 0.553 nan 8.270 nan 0.000 0.436 102 I N -2.083 118.378 120.570 -0.182 0.000 2.353 102 I HA -0.103 4.067 4.170 0.000 0.000 0.248 102 I C 2.200 178.282 176.117 -0.057 0.000 1.119 102 I CA 1.830 63.074 61.300 -0.094 0.000 1.417 102 I CB -0.686 37.285 38.000 -0.047 0.000 1.078 102 I HN 0.168 nan 8.210 nan 0.000 0.421 103 H N 1.594 120.588 119.070 -0.127 0.000 2.289 103 H HA -0.175 4.381 4.556 0.000 0.000 0.296 103 H C 1.961 177.225 175.328 -0.106 0.000 1.091 103 H CA 2.648 58.635 56.048 -0.102 0.000 1.274 103 H CB -0.357 29.346 29.762 -0.098 0.000 1.364 103 H HN 0.383 nan 8.280 nan 0.000 0.490 104 L N -0.470 120.664 121.223 -0.147 0.000 2.046 104 L HA -0.154 4.186 4.340 0.000 0.000 0.208 104 L C 2.887 179.652 176.870 -0.176 0.000 1.077 104 L CA 1.046 55.772 54.840 -0.190 0.000 0.747 104 L CB -0.663 41.296 42.059 -0.167 0.000 0.896 104 L HN 0.446 nan 8.230 nan 0.000 0.432 105 A N -0.327 122.402 122.820 -0.152 0.000 1.902 105 A HA -0.201 4.119 4.320 0.000 0.000 0.217 105 A C 2.214 179.733 177.584 -0.109 0.000 1.181 105 A CA 1.530 53.497 52.037 -0.116 0.000 0.623 105 A CB -0.383 18.558 19.000 -0.097 0.000 0.818 105 A HN 0.432 nan 8.150 nan 0.000 0.443 106 E N -0.087 120.039 120.200 -0.124 0.000 2.106 106 E HA -0.100 4.250 4.350 0.000 0.000 0.192 106 E C 2.045 178.566 176.600 -0.132 0.000 0.984 106 E CA 1.388 57.720 56.400 -0.113 0.000 0.806 106 E CB -0.164 29.471 29.700 -0.108 0.000 0.750 106 E HN 0.561 nan 8.360 nan 0.000 0.458 107 S N -0.815 114.770 115.700 -0.192 0.000 2.527 107 S HA 0.078 4.548 4.470 0.000 0.000 0.222 107 S C 1.355 175.880 174.600 -0.125 0.000 0.985 107 S CA 0.602 58.693 58.200 -0.181 0.000 0.921 107 S CB 0.548 63.586 63.200 -0.270 0.000 0.772 107 S HN 0.507 nan 8.310 nan 0.000 0.529 108 G N 2.178 110.910 108.800 -0.114 0.000 2.160 108 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 108 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 108 G C 0.009 174.859 174.900 -0.084 0.000 1.008 108 G CA -0.120 44.929 45.100 -0.085 0.000 0.724 108 G HN 0.398 nan 8.290 nan 0.000 0.514 109 R N -0.680 119.758 120.500 -0.103 0.000 2.674 109 R HA 0.779 5.119 4.340 0.000 0.000 0.266 109 R C 0.323 176.567 176.300 -0.094 0.000 1.016 109 R CA -0.667 55.379 56.100 -0.090 0.000 1.062 109 R CB 1.119 31.364 30.300 -0.092 0.000 1.142 109 R HN 0.296 nan 8.270 nan 0.000 0.517 110 R N 0.096 120.546 120.500 -0.083 0.000 2.750 110 R HA 0.606 4.946 4.340 0.000 0.000 0.281 110 R C -1.106 175.131 176.300 -0.104 0.000 0.972 110 R CA -0.873 55.173 56.100 -0.091 0.000 0.912 110 R CB 2.409 32.667 30.300 -0.070 0.000 1.187 110 R HN 0.232 nan 8.270 nan 0.000 0.464 111 V N 2.013 121.850 119.914 -0.128 0.000 2.841 111 V HA 0.381 4.501 4.120 0.000 0.000 0.310 111 V C -0.049 175.964 176.094 -0.134 0.000 1.090 111 V CA -1.046 61.155 62.300 -0.166 0.000 0.930 111 V CB 2.186 33.887 31.823 -0.204 0.000 1.014 111 V HN 0.656 nan 8.190 nan 0.000 0.425 112 R N 2.610 123.031 120.500 -0.133 0.000 2.566 112 R HA 0.131 4.471 4.340 0.000 0.000 0.273 112 R C 1.241 177.533 176.300 -0.014 0.000 0.981 112 R CA 0.084 56.148 56.100 -0.060 0.000 1.091 112 R CB 0.384 30.647 30.300 -0.061 0.000 0.924 112 R HN 0.623 nan 8.270 nan 0.000 0.411 113 I N 2.263 122.876 120.570 0.071 0.000 2.194 113 I HA -0.378 3.792 4.170 0.000 0.000 0.246 113 I C 1.622 177.920 176.117 0.303 0.000 1.093 113 I CA 1.506 62.917 61.300 0.185 0.000 1.355 113 I CB -0.258 37.901 38.000 0.265 0.000 1.046 113 I HN 0.588 nan 8.210 nan 0.000 0.413 114 N N 0.770 119.637 118.700 0.279 0.000 2.244 114 N HA -0.156 4.584 4.740 0.000 0.000 0.183 114 N C 1.401 177.085 175.510 0.290 0.000 1.016 114 N CA 1.120 54.377 53.050 0.344 0.000 0.866 114 N CB -0.342 38.273 38.487 0.212 0.000 0.980 114 N HN 0.272 nan 8.380 nan 0.000 0.430 115 D N 0.138 120.609 120.400 0.119 0.000 2.178 115 D HA -0.097 4.543 4.640 0.000 0.000 0.201 115 D C 1.914 178.279 176.300 0.108 0.000 0.980 115 D CA 0.330 54.332 54.000 0.004 0.000 0.842 115 D CB -0.180 40.298 40.800 -0.536 0.000 0.948 115 D HN 0.129 nan 8.370 nan 0.000 0.472 116 L N -0.587 120.667 121.223 0.051 0.000 2.056 116 L HA -0.075 4.265 4.340 0.000 0.000 0.207 116 L C 1.903 178.895 176.870 0.202 0.000 1.078 116 L CA 1.483 56.321 54.840 -0.003 0.000 0.749 116 L CB -0.638 41.251 42.059 -0.284 0.000 0.901 116 L HN 0.118 nan 8.230 nan 0.000 0.433 117 W N -0.288 121.269 121.300 0.429 0.000 2.338 117 W HA -0.221 4.439 4.660 0.000 0.000 0.304 117 W C 2.450 179.122 176.519 0.256 0.000 1.212 117 W CA 1.200 58.765 57.345 0.368 0.000 1.264 117 W CB -0.312 29.262 29.460 0.190 0.000 1.142 117 W HN 0.087 nan 8.180 nan 0.000 0.512 118 I N 0.179 121.034 120.570 0.476 0.000 2.127 118 I HA -0.354 3.816 4.170 0.000 0.000 0.241 118 I C 2.610 178.912 176.117 0.309 0.000 1.075 118 I CA 1.562 63.082 61.300 0.368 0.000 1.334 118 I CB -1.036 37.208 38.000 0.407 0.000 1.040 118 I HN -0.018 nan 8.210 nan 0.000 0.405 119 A N 0.623 123.672 122.820 0.382 0.000 1.933 119 A HA -0.173 4.147 4.320 0.000 0.000 0.218 119 A C 2.529 180.218 177.584 0.174 0.000 1.175 119 A CA 1.896 54.089 52.037 0.261 0.000 0.628 119 A CB -0.852 18.347 19.000 0.331 0.000 0.814 119 A HN 0.456 nan 8.150 nan 0.000 0.444 120 A N -0.566 122.383 122.820 0.214 0.000 1.877 120 A HA -0.005 4.315 4.320 0.000 0.000 0.216 120 A C 2.247 179.953 177.584 0.204 0.000 1.186 120 A CA 1.798 53.958 52.037 0.206 0.000 0.620 120 A CB -0.973 18.213 19.000 0.310 0.000 0.822 120 A HN 0.379 nan 8.150 nan 0.000 0.443 121 V N -0.112 119.945 119.914 0.239 0.000 2.255 121 V HA -0.273 3.847 4.120 0.000 0.000 0.247 121 V C 3.086 179.247 176.094 0.113 0.000 1.051 121 V CA 2.107 64.513 62.300 0.177 0.000 1.018 121 V CB -1.318 30.610 31.823 0.175 0.000 0.641 121 V HN 0.634 nan 8.190 nan 0.000 0.445 122 A N 0.003 122.882 122.820 0.097 0.000 1.865 122 A HA -0.168 4.152 4.320 0.000 0.000 0.217 122 A C 2.444 180.053 177.584 0.040 0.000 1.191 122 A CA 2.382 54.449 52.037 0.049 0.000 0.623 122 A CB -1.034 17.973 19.000 0.012 0.000 0.826 122 A HN 0.606 nan 8.150 nan 0.000 0.444 123 A N 0.254 123.102 122.820 0.047 0.000 1.940 123 A HA -0.138 4.183 4.320 0.000 0.000 0.219 123 A C 2.480 180.085 177.584 0.035 0.000 1.176 123 A CA 2.542 54.598 52.037 0.031 0.000 0.631 123 A CB -1.035 17.980 19.000 0.026 0.000 0.814 123 A HN 1.137 nan 8.150 nan 0.000 0.446 124 S N -0.710 115.025 115.700 0.058 0.000 2.474 124 S HA -0.062 4.408 4.470 0.000 0.000 0.235 124 S C 1.605 176.231 174.600 0.044 0.000 0.997 124 S CA 0.986 59.221 58.200 0.058 0.000 0.949 124 S CB -0.277 62.974 63.200 0.085 0.000 0.766 124 S HN 0.620 nan 8.310 nan 0.000 0.517 125 R N 0.775 121.300 120.500 0.040 0.000 2.393 125 R HA 0.496 4.836 4.340 0.000 0.000 0.244 125 R C 0.765 177.076 176.300 0.018 0.000 0.920 125 R CA 0.372 56.490 56.100 0.030 0.000 1.076 125 R CB 0.037 30.356 30.300 0.032 0.000 1.119 125 R HN 0.446 nan 8.270 nan 0.000 0.524 126 A N 1.346 124.175 122.820 0.015 0.000 2.687 126 A HA -0.189 4.131 4.320 0.000 0.000 0.299 126 A C -0.178 177.407 177.584 0.001 0.000 1.497 126 A CA 0.758 52.798 52.037 0.006 0.000 0.751 126 A CB -1.959 17.044 19.000 0.004 0.000 1.048 126 A HN 0.263 nan 8.150 nan 0.000 0.464 127 L N 0.134 121.358 121.223 0.001 0.000 2.354 127 L HA 0.662 5.002 4.340 0.000 0.000 0.269 127 L C -2.046 174.812 176.870 -0.020 0.000 1.005 127 L CA -2.586 52.250 54.840 -0.007 0.000 0.819 127 L CB 2.193 44.252 42.059 -0.001 0.000 1.311 127 L HN 0.190 nan 8.230 nan 0.000 0.423 128 P HA 0.134 nan 4.420 nan 0.000 0.277 128 P C -0.780 176.468 177.300 -0.086 0.000 1.240 128 P CA -0.323 62.744 63.100 -0.055 0.000 0.798 128 P CB 1.367 33.036 31.700 -0.050 0.000 0.979 129 V N 4.009 123.834 119.914 -0.149 0.000 2.461 129 V HA 0.162 4.282 4.120 0.000 0.000 0.275 129 V C 0.741 176.691 176.094 -0.241 0.000 1.047 129 V CA -0.230 61.915 62.300 -0.259 0.000 0.955 129 V CB 0.365 31.861 31.823 -0.545 0.000 0.988 129 V HN 0.349 nan 8.190 nan 0.000 0.471 130 I N 4.665 125.123 120.570 -0.186 0.000 2.312 130 I HA 0.452 4.622 4.170 0.000 0.000 0.290 130 I C 0.307 176.340 176.117 -0.140 0.000 1.008 130 I CA 0.521 61.740 61.300 -0.135 0.000 1.226 130 I CB 1.646 39.591 38.000 -0.092 0.000 1.371 130 I HN 0.649 nan 8.210 nan 0.000 0.468 131 T N 4.240 118.729 114.554 -0.109 0.000 2.909 131 T HA 0.231 4.581 4.350 0.000 0.000 0.299 131 T C 0.151 174.861 174.700 0.017 0.000 1.073 131 T CA -0.382 61.699 62.100 -0.031 0.000 0.999 131 T CB 1.786 70.656 68.868 0.003 0.000 1.098 131 T HN 0.718 nan 8.240 nan 0.000 0.477 132 Q N 1.472 121.301 119.800 0.048 0.000 2.396 132 Q HA 0.148 4.488 4.340 0.000 0.000 0.209 132 Q C -0.351 175.689 176.000 0.066 0.000 0.906 132 Q CA 0.398 56.225 55.803 0.040 0.000 0.927 132 Q CB 0.423 29.178 28.738 0.028 0.000 1.069 132 Q HN 0.624 nan 8.270 nan 0.000 0.523 133 D N 0.236 120.701 120.400 0.109 0.000 2.569 133 D HA 0.046 4.686 4.640 0.000 0.000 0.266 133 D C -0.251 176.126 176.300 0.128 0.000 1.164 133 D CA -0.232 53.832 54.000 0.107 0.000 1.071 133 D CB 0.955 41.821 40.800 0.110 0.000 1.183 133 D HN 0.121 nan 8.370 nan 0.000 0.613 134 D N -1.356 119.099 120.400 0.091 0.000 2.424 134 D HA 0.007 4.647 4.640 0.000 0.000 0.220 134 D C 0.498 176.832 176.300 0.056 0.000 1.150 134 D CA -0.086 53.960 54.000 0.078 0.000 0.831 134 D CB 0.202 41.028 40.800 0.043 0.000 0.981 134 D HN 0.101 nan 8.370 nan 0.000 0.500 135 D N -0.366 120.053 120.400 0.032 0.000 2.249 135 D HA -0.043 4.597 4.640 0.000 0.000 0.205 135 D C 0.873 177.055 176.300 -0.197 0.000 0.962 135 D CA 0.558 54.471 54.000 -0.145 0.000 0.860 135 D CB -0.152 40.454 40.800 -0.322 0.000 0.955 135 D HN 0.191 nan 8.370 nan 0.000 0.505 136 F N 0.173 120.131 119.950 0.014 0.000 2.789 136 F HA 0.310 4.837 4.527 0.000 0.000 0.300 136 F C 2.291 178.093 175.800 0.004 0.000 1.132 136 F CA 0.280 58.286 58.000 0.010 0.000 1.404 136 F CB -0.212 38.798 39.000 0.016 0.000 1.114 136 F HN -0.062 nan 8.300 nan 0.000 0.584 137 A N 0.626 123.533 122.820 0.145 0.000 1.948 137 A HA -0.227 4.093 4.320 0.000 0.000 0.220 137 A C 2.457 180.075 177.584 0.057 0.000 1.177 137 A CA 1.894 53.982 52.037 0.085 0.000 0.636 137 A CB -1.153 17.880 19.000 0.054 0.000 0.815 137 A HN 0.313 nan 8.150 nan 0.000 0.449 138 A N -0.927 121.910 122.820 0.029 0.000 2.125 138 A HA 0.059 4.379 4.320 0.000 0.000 0.219 138 A C 1.893 179.504 177.584 0.045 0.000 1.156 138 A CA 1.362 53.406 52.037 0.011 0.000 0.671 138 A CB -0.444 18.538 19.000 -0.030 0.000 0.794 138 A HN 0.498 nan 8.150 nan 0.000 0.459 139 L N -0.373 120.894 121.223 0.073 0.000 2.607 139 L HA 0.081 4.421 4.340 0.000 0.000 0.228 139 L C -0.349 176.566 176.870 0.076 0.000 1.123 139 L CA -0.442 54.454 54.840 0.094 0.000 0.890 139 L CB -0.135 41.979 42.059 0.092 0.000 1.103 139 L HN 0.124 nan 8.230 nan 0.000 0.468 140 D N 1.201 121.643 120.400 0.070 0.000 2.531 140 D HA 0.180 4.820 4.640 0.000 0.000 0.239 140 D C 1.251 177.575 176.300 0.040 0.000 1.144 140 D CA 1.485 55.514 54.000 0.047 0.000 0.869 140 D CB 1.135 41.960 40.800 0.042 0.000 1.160 140 D HN 0.314 nan 8.370 nan 0.000 0.484 141 G N 1.539 110.345 108.800 0.010 0.000 2.234 141 G HA2 -0.216 3.744 3.960 0.000 0.000 0.235 141 G HA3 -0.216 3.744 3.960 0.000 0.000 0.235 141 G C 0.566 175.430 174.900 -0.061 0.000 0.997 141 G CA 0.210 45.307 45.100 -0.005 0.000 0.623 141 G HN 0.882 nan 8.290 nan 0.000 0.514 142 A N 0.715 123.463 122.820 -0.119 0.000 2.531 142 A HA 0.702 5.022 4.320 0.000 0.000 0.236 142 A C 1.187 178.669 177.584 -0.171 0.000 1.062 142 A CA 1.181 53.040 52.037 -0.298 0.000 0.760 142 A CB 0.154 18.920 19.000 -0.391 0.000 0.995 142 A HN 2.191 nan 8.150 nan 0.000 0.501 143 A N 1.913 124.631 122.820 -0.170 0.000 2.531 143 A HA 0.461 4.782 4.320 0.000 0.000 0.236 143 A C 1.369 178.910 177.584 -0.071 0.000 1.062 143 A CA 0.679 52.659 52.037 -0.095 0.000 0.760 143 A CB -0.538 18.416 19.000 -0.076 0.000 0.995 143 A HN 2.120 nan 8.150 nan 0.000 0.501 144 S N -1.101 114.573 115.700 -0.044 0.000 2.981 144 S HA -0.175 4.295 4.470 0.000 0.000 0.274 144 S C 0.309 174.895 174.600 -0.024 0.000 1.297 144 S CA 1.067 59.251 58.200 -0.027 0.000 1.266 144 S CB -2.145 61.045 63.200 -0.016 0.000 1.542 144 S HN 1.107 nan 8.310 nan 0.000 0.674 145 V N 2.587 122.480 119.914 -0.034 0.000 2.432 145 V HA 0.455 4.575 4.120 0.000 0.000 0.271 145 V C 0.225 176.307 176.094 -0.019 0.000 1.046 145 V CA 0.112 62.400 62.300 -0.020 0.000 0.945 145 V CB 1.373 33.186 31.823 -0.017 0.000 0.992 145 V HN 0.194 nan 8.190 nan 0.000 0.471 146 E N 4.826 125.012 120.200 -0.023 0.000 2.241 146 E HA 0.491 4.841 4.350 0.000 0.000 0.263 146 E C -1.228 175.345 176.600 -0.046 0.000 0.882 146 E CA -0.614 55.771 56.400 -0.026 0.000 0.769 146 E CB 2.583 32.267 29.700 -0.026 0.000 1.185 146 E HN 0.332 nan 8.360 nan 0.000 0.415 147 I N 3.755 124.304 120.570 -0.035 0.000 2.377 147 I HA 0.446 4.616 4.170 0.000 0.000 0.293 147 I C 0.271 176.359 176.117 -0.047 0.000 0.987 147 I CA -0.735 60.530 61.300 -0.059 0.000 1.185 147 I CB 1.027 39.028 38.000 0.001 0.000 1.341 147 I HN 0.455 nan 8.210 nan 0.000 0.455 148 I N 5.658 126.185 120.570 -0.071 0.000 2.411 148 I HA 0.326 4.496 4.170 0.000 0.000 0.284 148 I C 0.111 176.202 176.117 -0.044 0.000 1.012 148 I CA -0.803 60.468 61.300 -0.049 0.000 1.119 148 I CB 1.489 39.458 38.000 -0.052 0.000 1.261 148 I HN 0.439 nan 8.210 nan 0.000 0.448 149 R N 6.433 126.922 120.500 -0.018 0.000 2.221 149 R HA 0.559 4.899 4.340 0.000 0.000 0.327 149 R C -0.683 175.611 176.300 -0.010 0.000 1.033 149 R CA -0.323 55.774 56.100 -0.004 0.000 0.887 149 R CB 0.777 31.086 30.300 0.015 0.000 1.057 149 R HN 0.534 nan 8.270 nan 0.000 0.455 150 V N 0.000 119.906 119.914 -0.014 0.000 2.409 150 V HA 0.000 4.120 4.120 0.000 0.000 0.244 150 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 150 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 150 V HN 0.000 nan 8.190 nan 0.000 0.556