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 2r8y_1_L DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.892 176.870 0.036 0.000 1.165 8 L CA 0.000 54.856 54.840 0.027 0.000 0.813 8 L CB 0.000 42.075 42.059 0.027 0.000 0.961 9 A N 1.856 124.695 122.820 0.032 0.000 2.309 9 A HA 0.682 5.002 4.320 0.000 0.000 0.290 9 A C 0.586 178.194 177.584 0.040 0.000 1.206 9 A CA 0.473 52.532 52.037 0.036 0.000 0.850 9 A CB -0.224 18.791 19.000 0.025 0.000 1.118 9 A HN 1.877 nan 8.150 nan 0.000 0.523 10 T N -1.355 113.236 114.554 0.062 0.000 2.940 10 T HA 0.330 4.680 4.350 0.000 0.000 0.288 10 T C 1.102 175.829 174.700 0.045 0.000 1.045 10 T CA -0.024 62.123 62.100 0.077 0.000 1.018 10 T CB 0.746 69.702 68.868 0.148 0.000 1.151 10 T HN 1.301 nan 8.240 nan 0.000 0.529 11 C N -0.288 118.995 119.300 -0.027 0.000 2.491 11 C HA 0.241 4.701 4.460 0.000 0.000 0.277 11 C C 1.444 176.254 174.990 -0.300 0.000 1.455 11 C CA -0.310 58.594 59.018 -0.190 0.000 1.758 11 C CB -2.414 25.149 27.740 -0.295 0.000 1.745 11 C HN 0.807 nan 8.230 nan 0.000 0.558 12 Y N 1.775 122.106 120.300 0.052 0.000 2.458 12 Y HA 0.489 5.039 4.550 0.000 0.000 0.256 12 Y C 1.520 177.463 175.900 0.072 0.000 1.159 12 Y CA 0.625 58.766 58.100 0.068 0.000 1.261 12 Y CB -0.060 38.462 38.460 0.104 0.000 1.119 12 Y HN 0.605 nan 8.280 nan 0.000 0.524 13 G N -0.077 108.830 108.800 0.179 0.000 2.392 13 G HA2 -0.027 3.933 3.960 0.000 0.000 0.677 13 G HA3 -0.027 3.933 3.960 0.000 0.000 0.677 13 G C -3.185 171.796 174.900 0.135 0.000 1.334 13 G CA -1.625 43.554 45.100 0.131 0.000 0.961 13 G HN -0.215 nan 8.290 nan 0.000 0.616 14 P HA 0.412 nan 4.420 nan 0.000 0.267 14 P C 0.322 177.696 177.300 0.124 0.000 1.200 14 P CA 0.073 63.227 63.100 0.090 0.000 0.772 14 P CB 1.090 32.830 31.700 0.066 0.000 0.855 15 V N -0.822 119.153 119.914 0.103 0.000 3.102 15 V HA 0.746 4.867 4.120 0.000 0.000 0.312 15 V C -0.080 176.060 176.094 0.076 0.000 1.135 15 V CA -1.056 61.314 62.300 0.117 0.000 1.022 15 V CB 1.668 33.526 31.823 0.059 0.000 1.056 15 V HN 0.586 nan 8.190 nan 0.000 0.436 16 S N 1.727 117.477 115.700 0.083 0.000 2.593 16 S HA 0.587 5.057 4.470 0.000 0.000 0.269 16 S C 1.327 175.950 174.600 0.038 0.000 1.334 16 S CA 0.075 58.311 58.200 0.059 0.000 1.015 16 S CB 1.251 64.491 63.200 0.066 0.000 0.912 16 S HN 1.995 nan 8.310 nan 0.000 0.541 17 A N 0.900 123.739 122.820 0.031 0.000 2.019 17 A HA -0.075 4.245 4.320 0.000 0.000 0.219 17 A C 1.795 179.392 177.584 0.021 0.000 1.164 17 A CA 1.779 53.829 52.037 0.022 0.000 0.644 17 A CB -1.111 17.901 19.000 0.020 0.000 0.805 17 A HN 0.957 nan 8.150 nan 0.000 0.449 18 D N -0.319 120.098 120.400 0.028 0.000 2.084 18 D HA -0.116 4.524 4.640 0.000 0.000 0.196 18 D C 1.878 178.195 176.300 0.028 0.000 0.985 18 D CA 1.592 55.610 54.000 0.030 0.000 0.826 18 D CB -0.188 40.635 40.800 0.039 0.000 0.978 18 D HN 0.124 nan 8.370 nan 0.000 0.456 19 V N 0.415 120.350 119.914 0.035 0.000 2.332 19 V HA -0.259 3.861 4.120 0.000 0.000 0.248 19 V C 2.518 178.597 176.094 -0.025 0.000 1.055 19 V CA 1.856 64.166 62.300 0.017 0.000 1.038 19 V CB -0.528 31.317 31.823 0.037 0.000 0.651 19 V HN 0.262 nan 8.190 nan 0.000 0.450 20 M N 0.531 120.117 119.600 -0.022 0.000 2.086 20 M HA -0.095 4.385 4.480 0.000 0.000 0.261 20 M C 2.085 178.376 176.300 -0.014 0.000 1.067 20 M CA 2.214 57.498 55.300 -0.028 0.000 1.116 20 M CB -0.724 31.868 32.600 -0.013 0.000 1.348 20 M HN 0.272 nan 8.290 nan 0.000 0.407 21 A N -0.395 122.424 122.820 -0.001 0.000 1.902 21 A HA -0.214 4.106 4.320 0.000 0.000 0.217 21 A C 2.162 179.749 177.584 0.004 0.000 1.181 21 A CA 2.038 54.077 52.037 0.004 0.000 0.623 21 A CB -0.675 18.331 19.000 0.010 0.000 0.818 21 A HN 0.585 nan 8.150 nan 0.000 0.443 22 K N -0.394 120.010 120.400 0.007 0.000 2.097 22 K HA 0.002 4.322 4.320 0.000 0.000 0.205 22 K C 2.122 178.723 176.600 0.003 0.000 1.050 22 K CA 1.047 57.340 56.287 0.011 0.000 0.938 22 K CB -0.252 32.261 32.500 0.022 0.000 0.718 22 K HN 0.443 nan 8.250 nan 0.000 0.442 23 A N 1.154 123.965 122.820 -0.015 0.000 2.066 23 A HA -0.122 4.198 4.320 0.000 0.000 0.218 23 A C 1.990 179.566 177.584 -0.013 0.000 1.157 23 A CA 0.953 52.975 52.037 -0.025 0.000 0.670 23 A CB -0.156 18.809 19.000 -0.059 0.000 0.804 23 A HN 0.162 nan 8.150 nan 0.000 0.453 24 E N 0.905 121.101 120.200 -0.008 0.000 2.150 24 E HA -0.142 4.208 4.350 0.000 0.000 0.193 24 E C 0.754 177.354 176.600 0.001 0.000 0.985 24 E CA 1.149 57.547 56.400 -0.003 0.000 0.814 24 E CB -0.228 29.472 29.700 -0.001 0.000 0.752 24 E HN 0.759 nan 8.360 nan 0.000 0.466 25 N N -0.102 118.601 118.700 0.004 0.000 2.270 25 N HA 0.064 4.804 4.740 0.000 0.000 0.198 25 N C -0.273 175.242 175.510 0.009 0.000 1.117 25 N CA -0.249 52.805 53.050 0.007 0.000 0.845 25 N CB 0.559 39.051 38.487 0.009 0.000 0.980 25 N HN 0.025 nan 8.380 nan 0.000 0.486 26 I N 1.318 121.893 120.570 0.008 0.000 2.452 26 I HA 0.080 4.250 4.170 0.000 0.000 0.287 26 I C 1.107 177.229 176.117 0.008 0.000 1.079 26 I CA 0.391 61.699 61.300 0.013 0.000 1.387 26 I CB 0.935 38.943 38.000 0.013 0.000 1.404 26 I HN 0.172 nan 8.210 nan 0.000 0.522 27 R N 4.342 124.847 120.500 0.008 0.000 2.394 27 R HA 0.286 4.627 4.340 0.000 0.000 0.220 27 R C -0.357 175.943 176.300 -0.001 0.000 0.887 27 R CA -0.137 55.964 56.100 0.001 0.000 1.034 27 R CB 0.692 30.989 30.300 -0.004 0.000 1.179 27 R HN 0.430 nan 8.270 nan 0.000 0.561 28 L N 1.162 122.389 121.223 0.007 0.000 2.409 28 L HA 0.486 4.826 4.340 0.000 0.000 0.272 28 L C -1.602 175.285 176.870 0.028 0.000 0.980 28 L CA -1.013 53.831 54.840 0.006 0.000 0.826 28 L CB 1.895 43.949 42.059 -0.009 0.000 1.268 28 L HN -0.139 nan 8.230 nan 0.000 0.407 29 L N 6.268 127.504 121.223 0.021 0.000 2.287 29 L HA 0.667 5.007 4.340 0.000 0.000 0.287 29 L C -1.109 175.763 176.870 0.003 0.000 1.022 29 L CA -0.015 54.835 54.840 0.016 0.000 0.814 29 L CB 1.078 43.141 42.059 0.007 0.000 1.217 29 L HN 0.590 nan 8.230 nan 0.000 0.420 30 I N 6.092 126.648 120.570 -0.023 0.000 2.412 30 I HA 0.433 4.603 4.170 0.000 0.000 0.296 30 I C -0.814 175.091 176.117 -0.353 0.000 0.987 30 I CA -0.643 60.594 61.300 -0.104 0.000 1.180 30 I CB 1.566 39.576 38.000 0.017 0.000 1.340 30 I HN 0.486 nan 8.210 nan 0.000 0.455 31 L N 4.381 125.428 121.223 -0.293 0.000 2.386 31 L HA 0.475 4.815 4.340 0.000 0.000 0.271 31 L C -0.540 176.180 176.870 -0.250 0.000 0.993 31 L CA -0.820 53.842 54.840 -0.295 0.000 0.819 31 L CB 1.979 43.978 42.059 -0.099 0.000 1.294 31 L HN 0.480 nan 8.230 nan 0.000 0.414 32 D N 0.942 121.192 120.400 -0.249 0.000 2.360 32 D HA 0.243 4.883 4.640 0.000 0.000 0.242 32 D C 0.401 176.718 176.300 0.029 0.000 1.184 32 D CA -0.201 53.778 54.000 -0.034 0.000 0.930 32 D CB 1.767 42.599 40.800 0.054 0.000 1.161 32 D HN 0.183 nan 8.370 nan 0.000 0.447 33 V N 0.952 120.912 119.914 0.076 0.000 2.465 33 V HA 0.003 4.123 4.120 0.000 0.000 0.230 33 V C 0.308 176.440 176.094 0.065 0.000 1.084 33 V CA 0.702 63.067 62.300 0.109 0.000 1.092 33 V CB -0.360 31.551 31.823 0.147 0.000 0.730 33 V HN 0.605 nan 8.190 nan 0.000 0.491 34 D N 0.948 121.376 120.400 0.046 0.000 2.363 34 D HA 0.337 4.977 4.640 0.000 0.000 0.263 34 D C 0.999 177.312 176.300 0.021 0.000 1.258 34 D CA 1.364 55.372 54.000 0.013 0.000 0.907 34 D CB 0.760 41.569 40.800 0.014 0.000 1.107 34 D HN 0.676 nan 8.370 nan 0.000 0.495 35 G N 1.308 110.113 108.800 0.009 0.000 2.176 35 G HA2 -0.277 3.683 3.960 0.000 0.000 0.232 35 G HA3 -0.277 3.683 3.960 0.000 0.000 0.232 35 G C 0.796 175.714 174.900 0.029 0.000 0.986 35 G CA 0.180 45.291 45.100 0.020 0.000 0.643 35 G HN 0.476 nan 8.290 nan 0.000 0.522 36 V N -0.248 119.686 119.914 0.033 0.000 3.054 36 V HA 0.344 4.464 4.120 0.000 0.000 0.227 36 V C 2.304 178.427 176.094 0.050 0.000 1.252 36 V CA 1.319 63.641 62.300 0.037 0.000 1.279 36 V CB -0.030 31.810 31.823 0.028 0.000 1.118 36 V HN 0.192 nan 8.190 nan 0.000 0.504 37 L N 0.975 122.243 121.223 0.075 0.000 2.446 37 L HA 0.196 4.536 4.340 0.000 0.000 0.219 37 L C 1.096 178.008 176.870 0.069 0.000 1.116 37 L CA 0.688 55.611 54.840 0.139 0.000 0.844 37 L CB 0.098 42.324 42.059 0.278 0.000 0.970 37 L HN 0.500 nan 8.230 nan 0.000 0.457 38 S N -2.294 113.392 115.700 -0.023 0.000 2.745 38 S HA 0.260 4.730 4.470 0.000 0.000 0.306 38 S C 0.065 174.648 174.600 -0.029 0.000 1.137 38 S CA -0.440 57.705 58.200 -0.092 0.000 0.900 38 S CB 1.426 64.507 63.200 -0.199 0.000 1.176 38 S HN 0.166 nan 8.310 nan 0.000 0.520 39 D N -1.242 119.144 120.400 -0.022 0.000 2.325 39 D HA 0.269 4.909 4.640 0.000 0.000 0.225 39 D C 1.291 177.585 176.300 -0.010 0.000 1.096 39 D CA 0.486 54.483 54.000 -0.004 0.000 0.844 39 D CB -0.449 40.355 40.800 0.008 0.000 0.925 39 D HN 1.339 nan 8.370 nan 0.000 0.513 40 G N 0.116 108.904 108.800 -0.020 0.000 2.176 40 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 40 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 40 G C 0.019 174.894 174.900 -0.042 0.000 0.986 40 G CA 0.065 45.153 45.100 -0.021 0.000 0.643 40 G HN 0.383 nan 8.290 nan 0.000 0.522 41 L N 1.370 122.562 121.223 -0.052 0.000 2.371 41 L HA 0.543 4.883 4.340 0.000 0.000 0.272 41 L C 0.275 177.087 176.870 -0.097 0.000 1.124 41 L CA -0.794 53.976 54.840 -0.117 0.000 0.816 41 L CB 0.985 42.948 42.059 -0.161 0.000 1.129 41 L HN -0.035 nan 8.230 nan 0.000 0.448 42 I N 3.293 123.765 120.570 -0.163 0.000 2.382 42 I HA 0.249 4.419 4.170 0.000 0.000 0.286 42 I C -0.488 175.535 176.117 -0.156 0.000 1.002 42 I CA -0.594 60.660 61.300 -0.078 0.000 1.135 42 I CB 1.113 39.086 38.000 -0.045 0.000 1.288 42 I HN 0.355 nan 8.210 nan 0.000 0.448 43 Y N 6.617 126.901 120.300 -0.026 0.000 2.327 43 Y HA 0.518 5.068 4.550 0.000 0.000 0.336 43 Y C 0.392 176.288 175.900 -0.007 0.000 1.035 43 Y CA -0.206 57.884 58.100 -0.016 0.000 1.165 43 Y CB 1.241 39.691 38.460 -0.018 0.000 1.181 43 Y HN 0.403 nan 8.280 nan 0.000 0.494 44 M N 2.836 122.495 119.600 0.098 0.000 2.326 44 M HA 0.556 5.036 4.480 0.000 0.000 0.306 44 M C 0.185 176.521 176.300 0.060 0.000 1.054 44 M CA -0.593 54.745 55.300 0.063 0.000 0.922 44 M CB 2.261 34.875 32.600 0.024 0.000 1.632 44 M HN 0.795 nan 8.290 nan 0.000 0.436 45 G N 0.589 109.420 108.800 0.052 0.000 2.509 45 G HA2 0.321 4.281 3.960 0.000 0.000 0.328 45 G HA3 0.321 4.281 3.960 0.000 0.000 0.328 45 G C 0.194 175.112 174.900 0.029 0.000 1.194 45 G CA -0.560 44.566 45.100 0.042 0.000 0.967 45 G HN 0.731 nan 8.290 nan 0.000 0.488 46 N N -0.428 118.287 118.700 0.024 0.000 2.459 46 N HA -0.061 4.679 4.740 0.000 0.000 0.181 46 N C 0.909 176.429 175.510 0.016 0.000 1.046 46 N CA 0.557 53.618 53.050 0.018 0.000 0.904 46 N CB 0.127 38.624 38.487 0.016 0.000 0.964 46 N HN 0.573 nan 8.380 nan 0.000 0.444 47 N N -0.566 118.145 118.700 0.018 0.000 2.389 47 N HA 0.209 4.949 4.740 0.000 0.000 0.260 47 N C 0.449 175.970 175.510 0.018 0.000 1.191 47 N CA 0.062 53.122 53.050 0.016 0.000 0.885 47 N CB 0.914 39.410 38.487 0.015 0.000 1.162 47 N HN 0.057 nan 8.380 nan 0.000 0.512 48 G N 1.063 109.876 108.800 0.021 0.000 2.162 48 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 48 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 48 G C -0.149 174.767 174.900 0.028 0.000 0.976 48 G CA 0.017 45.130 45.100 0.023 0.000 0.655 48 G HN 0.405 nan 8.290 nan 0.000 0.533 49 E N 0.554 120.772 120.200 0.031 0.000 2.413 49 E HA 0.472 4.822 4.350 0.000 0.000 0.263 49 E C 0.365 176.994 176.600 0.049 0.000 1.015 49 E CA 0.446 56.868 56.400 0.036 0.000 0.916 49 E CB 0.809 30.530 29.700 0.035 0.000 0.947 49 E HN 0.482 nan 8.360 nan 0.000 0.440 50 E N 2.855 123.087 120.200 0.053 0.000 2.263 50 E HA 0.350 4.700 4.350 0.000 0.000 0.268 50 E C -1.473 175.172 176.600 0.075 0.000 0.884 50 E CA -0.518 55.924 56.400 0.070 0.000 0.766 50 E CB 0.833 30.569 29.700 0.061 0.000 1.196 50 E HN 0.375 nan 8.360 nan 0.000 0.416 51 L N 3.181 124.466 121.223 0.103 0.000 2.333 51 L HA 0.640 4.980 4.340 0.000 0.000 0.269 51 L C -0.230 176.696 176.870 0.094 0.000 1.010 51 L CA -0.799 54.078 54.840 0.061 0.000 0.818 51 L CB 2.013 44.045 42.059 -0.044 0.000 1.306 51 L HN 0.383 nan 8.230 nan 0.000 0.430 52 K N 0.782 121.186 120.400 0.006 0.000 2.477 52 K HA 0.839 5.159 4.320 0.000 0.000 0.255 52 K C -1.602 174.852 176.600 -0.244 0.000 0.952 52 K CA -0.735 55.488 56.287 -0.106 0.000 0.826 52 K CB 2.364 34.723 32.500 -0.236 0.000 1.331 52 K HN 0.664 nan 8.250 nan 0.000 0.437 53 A N 3.266 125.901 122.820 -0.308 0.000 2.287 53 A HA 0.650 4.970 4.320 0.000 0.000 0.317 53 A C -1.265 176.092 177.584 -0.378 0.000 1.220 53 A CA -0.548 51.347 52.037 -0.236 0.000 0.835 53 A CB 0.004 18.944 19.000 -0.101 0.000 1.180 53 A HN 0.527 nan 8.150 nan 0.000 0.500 54 F N 0.774 120.737 119.950 0.021 0.000 2.497 54 F HA 0.467 4.994 4.527 0.000 0.000 0.331 54 F C 0.622 176.437 175.800 0.026 0.000 1.060 54 F CA -0.581 57.435 58.000 0.027 0.000 0.989 54 F CB 1.884 40.898 39.000 0.023 0.000 1.245 54 F HN 0.655 nan 8.300 nan 0.000 0.486 55 N N -0.238 118.604 118.700 0.237 0.000 2.392 55 N HA 0.355 5.095 4.740 0.000 0.000 0.283 55 N C 0.665 176.255 175.510 0.133 0.000 1.003 55 N CA -0.584 52.551 53.050 0.143 0.000 0.892 55 N CB 1.642 40.195 38.487 0.109 0.000 1.193 55 N HN 0.511 nan 8.380 nan 0.000 0.487 56 V N 2.690 122.667 119.914 0.105 0.000 2.469 56 V HA -0.222 3.898 4.120 0.000 0.000 0.251 56 V C 2.141 178.304 176.094 0.116 0.000 1.064 56 V CA 1.884 64.243 62.300 0.097 0.000 1.066 56 V CB -0.806 31.062 31.823 0.075 0.000 0.667 56 V HN 0.800 nan 8.190 nan 0.000 0.461 57 R N 0.385 120.946 120.500 0.103 0.000 2.148 57 R HA -0.088 4.252 4.340 0.000 0.000 0.223 57 R C 1.723 178.115 176.300 0.155 0.000 1.088 57 R CA 1.632 57.801 56.100 0.116 0.000 0.985 57 R CB -0.706 29.634 30.300 0.067 0.000 0.880 57 R HN 0.441 nan 8.270 nan 0.000 0.451 58 D N 1.050 121.528 120.400 0.130 0.000 2.117 58 D HA -0.084 4.556 4.640 0.000 0.000 0.197 58 D C 1.987 178.354 176.300 0.112 0.000 0.987 58 D CA 1.741 55.813 54.000 0.120 0.000 0.829 58 D CB -0.548 40.321 40.800 0.114 0.000 0.961 58 D HN 0.500 nan 8.370 nan 0.000 0.460 59 G N -0.246 108.618 108.800 0.107 0.000 2.469 59 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 59 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 59 G C 1.624 176.576 174.900 0.087 0.000 1.150 59 G CA 0.759 45.902 45.100 0.072 0.000 0.763 59 G HN 0.306 nan 8.290 nan 0.000 0.561 60 Y N 1.767 122.082 120.300 0.024 0.000 2.145 60 Y HA -0.018 4.532 4.550 0.000 0.000 0.286 60 Y C 2.824 178.740 175.900 0.026 0.000 1.145 60 Y CA 1.670 59.784 58.100 0.024 0.000 1.148 60 Y CB -0.445 38.033 38.460 0.031 0.000 0.981 60 Y HN 0.143 nan 8.280 nan 0.000 0.507 61 G N 0.348 109.266 108.800 0.197 0.000 2.459 61 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 61 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 61 G C 1.698 176.607 174.900 0.015 0.000 1.183 61 G CA 1.423 46.593 45.100 0.115 0.000 0.776 61 G HN 0.483 nan 8.290 nan 0.000 0.552 62 I N 0.101 120.678 120.570 0.012 0.000 2.264 62 I HA -0.159 4.011 4.170 0.000 0.000 0.248 62 I C 3.010 179.096 176.117 -0.052 0.000 1.111 62 I CA 0.742 62.034 61.300 -0.013 0.000 1.382 62 I CB -0.123 37.873 38.000 -0.006 0.000 1.060 62 I HN -0.009 nan 8.210 nan 0.000 0.418 63 R N 0.283 120.726 120.500 -0.095 0.000 2.070 63 R HA -0.135 4.205 4.340 0.000 0.000 0.233 63 R C 2.402 178.600 176.300 -0.170 0.000 1.137 63 R CA 1.527 57.539 56.100 -0.147 0.000 0.945 63 R CB -1.479 28.695 30.300 -0.210 0.000 0.845 63 R HN 0.389 nan 8.270 nan 0.000 0.430 64 C N 0.307 119.466 119.300 -0.235 0.000 2.401 64 C HA -0.121 4.339 4.460 0.000 0.000 0.276 64 C C 2.857 177.801 174.990 -0.076 0.000 1.233 64 C CA 0.809 59.725 59.018 -0.170 0.000 1.753 64 C CB -1.197 26.457 27.740 -0.143 0.000 2.029 64 C HN 0.574 nan 8.230 nan 0.000 0.478 65 A N 0.320 123.111 122.820 -0.050 0.000 1.845 65 A HA -0.133 4.187 4.320 0.000 0.000 0.215 65 A C 2.075 179.647 177.584 -0.020 0.000 1.195 65 A CA 1.646 53.670 52.037 -0.021 0.000 0.616 65 A CB -0.719 18.277 19.000 -0.007 0.000 0.832 65 A HN 0.598 nan 8.150 nan 0.000 0.443 66 L N -0.030 121.177 121.223 -0.026 0.000 2.191 66 L HA -0.124 4.216 4.340 0.000 0.000 0.212 66 L C 2.577 179.434 176.870 -0.022 0.000 1.103 66 L CA 1.641 56.471 54.840 -0.016 0.000 0.769 66 L CB -0.546 41.503 42.059 -0.017 0.000 0.908 66 L HN 0.661 nan 8.230 nan 0.000 0.438 67 T N -6.165 108.365 114.554 -0.039 0.000 3.107 67 T HA 0.077 4.428 4.350 0.000 0.000 0.249 67 T C 1.187 175.870 174.700 -0.028 0.000 1.096 67 T CA 0.154 62.231 62.100 -0.037 0.000 1.012 67 T CB 0.209 69.045 68.868 -0.055 0.000 0.977 67 T HN 0.042 nan 8.240 nan 0.000 0.527 68 S N 1.789 117.475 115.700 -0.023 0.000 2.651 68 S HA 0.281 4.751 4.470 0.000 0.000 0.246 68 S C -0.023 174.573 174.600 -0.007 0.000 1.039 68 S CA -0.329 57.863 58.200 -0.014 0.000 1.013 68 S CB -0.271 62.921 63.200 -0.012 0.000 0.861 68 S HN 0.589 nan 8.310 nan 0.000 0.485 69 D N 1.389 121.786 120.400 -0.005 0.000 2.746 69 D HA -0.184 4.456 4.640 0.000 0.000 0.236 69 D C -0.725 175.576 176.300 0.001 0.000 1.129 69 D CA 0.607 54.607 54.000 -0.001 0.000 0.691 69 D CB -1.529 39.271 40.800 -0.001 0.000 1.077 69 D HN 0.495 nan 8.370 nan 0.000 0.432 70 I N 0.924 121.496 120.570 0.002 0.000 2.411 70 I HA 0.191 4.361 4.170 0.000 0.000 0.284 70 I C 0.600 176.724 176.117 0.011 0.000 1.012 70 I CA -0.968 60.335 61.300 0.005 0.000 1.119 70 I CB 1.460 39.462 38.000 0.004 0.000 1.261 70 I HN -0.130 nan 8.210 nan 0.000 0.448 71 E N 4.774 124.982 120.200 0.012 0.000 2.398 71 E HA 0.275 4.625 4.350 0.000 0.000 0.263 71 E C -0.762 175.856 176.600 0.030 0.000 1.046 71 E CA 0.008 56.424 56.400 0.028 0.000 0.908 71 E CB 1.717 31.412 29.700 -0.008 0.000 0.963 71 E HN 0.211 nan 8.360 nan 0.000 0.431 72 V N 1.774 121.729 119.914 0.068 0.000 2.531 72 V HA 0.646 4.766 4.120 0.000 0.000 0.301 72 V C -0.134 176.028 176.094 0.114 0.000 1.034 72 V CA -0.759 61.578 62.300 0.061 0.000 0.865 72 V CB 1.621 33.468 31.823 0.039 0.000 0.995 72 V HN 0.737 nan 8.190 nan 0.000 0.424 73 A N 5.449 128.326 122.820 0.095 0.000 2.384 73 A HA 0.981 5.301 4.320 0.000 0.000 0.312 73 A C -1.044 176.611 177.584 0.119 0.000 1.113 73 A CA -0.684 51.450 52.037 0.162 0.000 0.779 73 A CB 1.514 20.630 19.000 0.193 0.000 1.307 73 A HN 0.738 nan 8.150 nan 0.000 0.436 74 I N 1.106 121.781 120.570 0.176 0.000 2.499 74 I HA 0.418 4.588 4.170 0.000 0.000 0.288 74 I C -1.261 174.990 176.117 0.224 0.000 1.048 74 I CA -0.230 61.151 61.300 0.135 0.000 1.062 74 I CB 1.881 39.941 38.000 0.099 0.000 1.238 74 I HN 0.479 nan 8.210 nan 0.000 0.426 75 I N 4.947 125.617 120.570 0.168 0.000 2.439 75 I HA 0.400 4.570 4.170 0.000 0.000 0.285 75 I C -0.360 175.854 176.117 0.161 0.000 1.021 75 I CA -0.319 61.103 61.300 0.202 0.000 1.091 75 I CB 2.186 40.298 38.000 0.187 0.000 1.242 75 I HN 0.440 nan 8.210 nan 0.000 0.439 76 T N 2.829 117.476 114.554 0.154 0.000 2.909 76 T HA 0.464 4.814 4.350 0.000 0.000 0.299 76 T C 0.955 175.718 174.700 0.106 0.000 1.073 76 T CA -0.163 62.011 62.100 0.123 0.000 0.999 76 T CB 1.785 70.723 68.868 0.116 0.000 1.098 76 T HN 0.728 nan 8.240 nan 0.000 0.477 77 G N 2.832 111.684 108.800 0.087 0.000 2.421 77 G HA2 0.049 4.009 3.960 0.000 0.000 0.217 77 G HA3 0.049 4.009 3.960 0.000 0.000 0.217 77 G C 0.737 175.673 174.900 0.061 0.000 1.143 77 G CA 0.334 45.475 45.100 0.068 0.000 0.784 77 G HN 0.658 nan 8.290 nan 0.000 0.541 78 R N -0.261 120.276 120.500 0.063 0.000 2.543 78 R HA 0.537 4.877 4.340 0.000 0.000 0.268 78 R C -0.381 175.958 176.300 0.065 0.000 1.067 78 R CA -0.420 55.714 56.100 0.057 0.000 1.142 78 R CB 0.881 31.212 30.300 0.051 0.000 1.110 78 R HN 0.045 nan 8.270 nan 0.000 0.549 79 K N 0.582 121.016 120.400 0.057 0.000 2.426 79 K HA 0.597 4.917 4.320 0.000 0.000 0.254 79 K C -1.941 174.692 176.600 0.055 0.000 0.936 79 K CA -0.465 55.856 56.287 0.057 0.000 0.801 79 K CB 1.894 34.423 32.500 0.049 0.000 1.139 79 K HN 0.710 nan 8.250 nan 0.000 0.424 80 A N 3.353 126.210 122.820 0.061 0.000 2.566 80 A HA 0.268 4.588 4.320 0.000 0.000 0.297 80 A C -0.176 177.444 177.584 0.059 0.000 1.059 80 A CA -0.702 51.373 52.037 0.062 0.000 0.691 80 A CB 1.698 20.745 19.000 0.078 0.000 1.282 80 A HN 0.777 nan 8.150 nan 0.000 0.401 81 K N 1.423 121.851 120.400 0.047 0.000 2.097 81 K HA -0.153 4.167 4.320 0.000 0.000 0.206 81 K C 1.699 178.325 176.600 0.044 0.000 1.049 81 K CA 2.561 58.869 56.287 0.035 0.000 0.933 81 K CB -0.745 31.770 32.500 0.026 0.000 0.717 81 K HN 0.989 nan 8.250 nan 0.000 0.442 82 L N -1.611 119.655 121.223 0.072 0.000 2.127 82 L HA -0.084 4.256 4.340 0.000 0.000 0.211 82 L C 1.835 178.775 176.870 0.117 0.000 1.089 82 L CA 1.488 56.389 54.840 0.103 0.000 0.757 82 L CB -1.058 41.088 42.059 0.146 0.000 0.899 82 L HN -0.091 nan 8.230 nan 0.000 0.434 83 V N 0.545 120.541 119.914 0.136 0.000 2.358 83 V HA -0.210 3.910 4.120 0.000 0.000 0.246 83 V C 2.675 178.768 176.094 -0.002 0.000 1.047 83 V CA 2.062 64.435 62.300 0.121 0.000 1.035 83 V CB -0.808 31.111 31.823 0.160 0.000 0.658 83 V HN 0.558 nan 8.190 nan 0.000 0.452 84 E N 0.187 120.388 120.200 0.002 0.000 2.077 84 E HA -0.253 4.097 4.350 0.000 0.000 0.193 84 E C 1.932 178.499 176.600 -0.055 0.000 0.989 84 E CA 1.556 57.938 56.400 -0.031 0.000 0.800 84 E CB -0.295 29.392 29.700 -0.022 0.000 0.746 84 E HN 0.582 nan 8.360 nan 0.000 0.452 85 D N 0.425 120.801 120.400 -0.040 0.000 2.104 85 D HA -0.173 4.467 4.640 0.000 0.000 0.194 85 D C 1.946 178.182 176.300 -0.108 0.000 0.994 85 D CA 1.076 55.046 54.000 -0.051 0.000 0.830 85 D CB -0.176 40.613 40.800 -0.017 0.000 0.959 85 D HN -0.052 nan 8.370 nan 0.000 0.452 86 R N 0.558 120.947 120.500 -0.185 0.000 2.073 86 R HA -0.065 4.275 4.340 0.000 0.000 0.234 86 R C 2.201 178.333 176.300 -0.280 0.000 1.134 86 R CA 1.382 57.259 56.100 -0.372 0.000 0.952 86 R CB -1.079 28.663 30.300 -0.930 0.000 0.850 86 R HN 0.209 nan 8.270 nan 0.000 0.433 87 C N 0.025 119.199 119.300 -0.209 0.000 2.413 87 C HA -0.048 4.412 4.460 0.000 0.000 0.277 87 C C 2.766 177.689 174.990 -0.112 0.000 1.265 87 C CA 0.793 59.727 59.018 -0.139 0.000 1.752 87 C CB -1.390 26.292 27.740 -0.097 0.000 1.998 87 C HN 0.674 nan 8.230 nan 0.000 0.489 88 A N 0.442 123.201 122.820 -0.102 0.000 1.877 88 A HA -0.194 4.126 4.320 0.000 0.000 0.216 88 A C 2.193 179.730 177.584 -0.079 0.000 1.186 88 A CA 2.586 54.574 52.037 -0.081 0.000 0.620 88 A CB -1.263 17.697 19.000 -0.067 0.000 0.822 88 A HN 0.559 nan 8.150 nan 0.000 0.443 89 T N 0.584 115.084 114.554 -0.090 0.000 2.653 89 T HA -0.162 4.188 4.350 0.000 0.000 0.268 89 T C 1.652 176.307 174.700 -0.075 0.000 1.035 89 T CA 1.752 63.804 62.100 -0.079 0.000 1.154 89 T CB -0.392 68.421 68.868 -0.093 0.000 0.862 89 T HN 0.376 nan 8.240 nan 0.000 0.441 90 L N -0.007 121.161 121.223 -0.092 0.000 2.509 90 L HA 0.274 4.614 4.340 0.000 0.000 0.222 90 L C 1.786 178.617 176.870 -0.065 0.000 1.123 90 L CA 0.368 55.161 54.840 -0.078 0.000 0.856 90 L CB -0.373 41.633 42.059 -0.088 0.000 0.985 90 L HN 0.521 nan 8.230 nan 0.000 0.456 91 G N 1.389 110.149 108.800 -0.067 0.000 2.171 91 G HA2 -0.263 3.697 3.960 0.000 0.000 0.238 91 G HA3 -0.263 3.697 3.960 0.000 0.000 0.238 91 G C 0.008 174.873 174.900 -0.058 0.000 1.039 91 G CA -0.305 44.759 45.100 -0.061 0.000 0.759 91 G HN 0.262 nan 8.290 nan 0.000 0.501 92 I N 1.289 121.821 120.570 -0.063 0.000 2.325 92 I HA 0.338 4.508 4.170 0.000 0.000 0.291 92 I C 1.692 177.751 176.117 -0.096 0.000 1.019 92 I CA 0.371 61.642 61.300 -0.049 0.000 1.302 92 I CB 1.417 39.398 38.000 -0.033 0.000 1.401 92 I HN 0.282 nan 8.210 nan 0.000 0.485 93 T N 0.145 114.602 114.554 -0.161 0.000 2.985 93 T HA 0.148 4.498 4.350 0.000 0.000 0.254 93 T C 0.412 174.847 174.700 -0.442 0.000 1.021 93 T CA 0.055 61.967 62.100 -0.313 0.000 0.957 93 T CB -0.202 68.431 68.868 -0.391 0.000 1.047 93 T HN 0.492 nan 8.240 nan 0.000 0.511 94 H N 1.254 120.295 119.070 -0.048 0.000 2.724 94 H HA 0.671 5.227 4.556 0.000 0.000 0.278 94 H C -0.973 174.315 175.328 -0.066 0.000 1.159 94 H CA -0.784 55.230 56.048 -0.057 0.000 1.254 94 H CB 0.800 30.608 29.762 0.076 0.000 1.412 94 H HN 0.136 nan 8.280 nan 0.000 0.488 95 L N 3.621 124.736 121.223 -0.181 0.000 2.385 95 L HA 0.467 4.807 4.340 0.000 0.000 0.273 95 L C -1.806 174.871 176.870 -0.321 0.000 0.990 95 L CA -0.802 53.968 54.840 -0.116 0.000 0.821 95 L CB 0.871 42.882 42.059 -0.081 0.000 1.279 95 L HN 0.434 nan 8.230 nan 0.000 0.412 96 Y N 3.576 123.917 120.300 0.068 0.000 2.333 96 Y HA 0.550 5.100 4.550 0.000 0.000 0.324 96 Y C -0.079 175.859 175.900 0.064 0.000 1.033 96 Y CA -0.595 57.545 58.100 0.066 0.000 1.224 96 Y CB 1.501 40.009 38.460 0.080 0.000 1.120 96 Y HN 0.557 nan 8.280 nan 0.000 0.457 97 Q N 0.495 120.391 119.800 0.160 0.000 2.286 97 Q HA 0.543 4.883 4.340 0.000 0.000 0.250 97 Q C 0.776 176.842 176.000 0.110 0.000 1.021 97 Q CA -0.576 55.299 55.803 0.121 0.000 0.930 97 Q CB 1.704 30.491 28.738 0.082 0.000 1.266 97 Q HN 0.956 nan 8.270 nan 0.000 0.491 98 G N 1.063 109.915 108.800 0.086 0.000 2.296 98 G HA2 -0.304 3.656 3.960 0.000 0.000 0.282 98 G HA3 -0.304 3.656 3.960 0.000 0.000 0.282 98 G C -0.104 174.840 174.900 0.074 0.000 1.014 98 G CA 0.879 46.021 45.100 0.071 0.000 0.812 98 G HN 0.360 nan 8.290 nan 0.000 0.508 99 Q N -0.215 119.638 119.800 0.088 0.000 2.394 99 Q HA 0.722 5.062 4.340 0.000 0.000 0.259 99 Q C 1.075 177.113 176.000 0.063 0.000 1.021 99 Q CA 0.053 55.905 55.803 0.081 0.000 0.805 99 Q CB 1.235 30.038 28.738 0.107 0.000 1.226 99 Q HN 0.080 nan 8.270 nan 0.000 0.476 100 S N 2.629 118.356 115.700 0.045 0.000 2.441 100 S HA 0.074 4.544 4.470 0.000 0.000 0.224 100 S C 0.427 175.038 174.600 0.018 0.000 1.043 100 S CA 0.016 58.236 58.200 0.033 0.000 0.948 100 S CB 0.170 63.385 63.200 0.025 0.000 0.810 100 S HN 0.630 nan 8.310 nan 0.000 0.504 101 N N 2.316 121.025 118.700 0.015 0.000 2.555 101 N HA 0.145 4.885 4.740 0.000 0.000 0.244 101 N C 0.272 175.780 175.510 -0.004 0.000 1.114 101 N CA 0.096 53.145 53.050 -0.001 0.000 0.963 101 N CB 0.310 38.797 38.487 0.000 0.000 1.276 101 N HN 0.159 nan 8.380 nan 0.000 0.510 102 K N 2.560 122.948 120.400 -0.019 0.000 2.487 102 K HA 0.099 4.419 4.320 0.000 0.000 0.192 102 K C 1.193 177.775 176.600 -0.030 0.000 1.027 102 K CA 0.322 56.599 56.287 -0.016 0.000 1.054 102 K CB 0.377 32.874 32.500 -0.006 0.000 0.824 102 K HN 0.494 nan 8.250 nan 0.000 0.510 103 L N 0.591 121.794 121.223 -0.034 0.000 2.156 103 L HA -0.110 4.231 4.340 0.000 0.000 0.208 103 L C 2.101 179.003 176.870 0.053 0.000 1.095 103 L CA 0.915 55.767 54.840 0.021 0.000 0.770 103 L CB -0.426 41.626 42.059 -0.011 0.000 0.914 103 L HN 0.135 nan 8.230 nan 0.000 0.439 104 I N 0.360 120.931 120.570 0.002 0.000 2.127 104 I HA -0.297 3.873 4.170 0.000 0.000 0.241 104 I C 2.837 178.907 176.117 -0.078 0.000 1.075 104 I CA 1.408 62.698 61.300 -0.017 0.000 1.334 104 I CB -0.634 37.364 38.000 -0.002 0.000 1.040 104 I HN 0.180 nan 8.210 nan 0.000 0.405 105 A N 0.424 123.145 122.820 -0.165 0.000 1.972 105 A HA -0.228 4.092 4.320 0.000 0.000 0.219 105 A C 2.285 179.638 177.584 -0.385 0.000 1.169 105 A CA 1.370 53.090 52.037 -0.528 0.000 0.635 105 A CB -0.963 17.580 19.000 -0.762 0.000 0.810 105 A HN 0.511 nan 8.150 nan 0.000 0.446 106 F N 1.044 120.834 119.950 -0.267 0.000 2.084 106 F HA -0.155 4.372 4.527 0.000 0.000 0.296 106 F C 2.565 178.287 175.800 -0.130 0.000 1.111 106 F CA 1.869 59.767 58.000 -0.170 0.000 1.224 106 F CB -0.135 38.787 39.000 -0.130 0.000 0.991 106 F HN 0.216 nan 8.300 nan 0.000 0.471 107 S N 0.087 115.644 115.700 -0.238 0.000 2.359 107 S HA -0.274 4.196 4.470 0.000 0.000 0.224 107 S C 1.592 176.050 174.600 -0.236 0.000 1.035 107 S CA 1.617 59.646 58.200 -0.284 0.000 1.018 107 S CB -0.661 62.473 63.200 -0.110 0.000 0.876 107 S HN 0.550 nan 8.310 nan 0.000 0.448 108 D N 1.447 121.755 120.400 -0.153 0.000 2.106 108 D HA -0.108 4.532 4.640 0.000 0.000 0.191 108 D C 1.859 178.111 176.300 -0.080 0.000 0.997 108 D CA 1.171 55.126 54.000 -0.074 0.000 0.834 108 D CB -0.445 40.359 40.800 0.006 0.000 0.956 108 D HN 0.283 nan 8.370 nan 0.000 0.448 109 L N -0.139 121.009 121.223 -0.125 0.000 2.043 109 L HA -0.204 4.136 4.340 0.000 0.000 0.212 109 L C 2.683 179.448 176.870 -0.175 0.000 1.075 109 L CA 0.838 55.613 54.840 -0.108 0.000 0.752 109 L CB -0.352 41.638 42.059 -0.115 0.000 0.891 109 L HN 0.199 nan 8.230 nan 0.000 0.432 110 L N -0.442 120.605 121.223 -0.292 0.000 2.042 110 L HA -0.238 4.102 4.340 0.000 0.000 0.210 110 L C 3.131 179.901 176.870 -0.166 0.000 1.076 110 L CA 1.828 56.501 54.840 -0.278 0.000 0.749 110 L CB -1.185 40.621 42.059 -0.421 0.000 0.893 110 L HN 0.387 nan 8.230 nan 0.000 0.432 111 E N 0.912 121.028 120.200 -0.140 0.000 2.046 111 E HA -0.222 4.128 4.350 0.000 0.000 0.190 111 E C 2.143 178.712 176.600 -0.051 0.000 0.982 111 E CA 1.438 57.788 56.400 -0.083 0.000 0.800 111 E CB -0.443 29.217 29.700 -0.067 0.000 0.756 111 E HN 0.481 nan 8.360 nan 0.000 0.449 112 K N -0.475 119.904 120.400 -0.034 0.000 2.032 112 K HA 0.056 4.376 4.320 0.000 0.000 0.209 112 K C 2.228 178.821 176.600 -0.012 0.000 1.048 112 K CA 1.436 57.723 56.287 0.000 0.000 0.927 112 K CB -0.203 32.326 32.500 0.047 0.000 0.712 112 K HN 0.281 nan 8.250 nan 0.000 0.441 113 L N 0.262 121.456 121.223 -0.048 0.000 2.554 113 L HA 0.111 4.451 4.340 0.000 0.000 0.226 113 L C 0.246 177.088 176.870 -0.047 0.000 1.137 113 L CA -0.101 54.707 54.840 -0.054 0.000 0.863 113 L CB -0.144 41.852 42.059 -0.105 0.000 0.985 113 L HN 0.202 nan 8.230 nan 0.000 0.451 114 A N 1.305 124.093 122.820 -0.052 0.000 2.303 114 A HA -0.233 4.087 4.320 0.000 0.000 0.286 114 A C -0.195 177.357 177.584 -0.053 0.000 1.429 114 A CA 0.741 52.748 52.037 -0.049 0.000 0.738 114 A CB -1.895 17.087 19.000 -0.031 0.000 1.149 114 A HN 0.415 nan 8.150 nan 0.000 0.364 115 I N -0.042 120.483 120.570 -0.074 0.000 2.619 115 I HA 0.699 4.869 4.170 0.000 0.000 0.292 115 I C 0.366 176.436 176.117 -0.078 0.000 1.100 115 I CA -0.367 60.893 61.300 -0.067 0.000 1.043 115 I CB 1.875 39.836 38.000 -0.066 0.000 1.239 115 I HN 0.927 nan 8.210 nan 0.000 0.420 116 A N 8.591 131.382 122.820 -0.048 0.000 2.371 116 A HA 0.526 4.846 4.320 0.000 0.000 0.257 116 A C -1.872 175.704 177.584 -0.012 0.000 1.089 116 A CA -1.258 50.757 52.037 -0.036 0.000 0.794 116 A CB -0.053 18.936 19.000 -0.017 0.000 1.029 116 A HN 0.648 nan 8.150 nan 0.000 0.488 117 P HA -0.209 nan 4.420 nan 0.000 0.218 117 P C 0.924 178.282 177.300 0.097 0.000 1.148 117 P CA 1.496 64.662 63.100 0.110 0.000 0.822 117 P CB 0.070 31.858 31.700 0.146 0.000 0.784 118 E N -0.133 120.097 120.200 0.050 0.000 2.409 118 E HA -0.118 4.232 4.350 0.000 0.000 0.198 118 E C 0.918 177.540 176.600 0.037 0.000 1.024 118 E CA 0.714 57.137 56.400 0.039 0.000 0.861 118 E CB -0.912 28.802 29.700 0.024 0.000 0.788 118 E HN 0.329 nan 8.360 nan 0.000 0.521 119 N N 0.959 119.680 118.700 0.035 0.000 2.270 119 N HA 0.094 4.834 4.740 0.000 0.000 0.198 119 N C -0.374 175.161 175.510 0.042 0.000 1.117 119 N CA 0.071 53.137 53.050 0.027 0.000 0.845 119 N CB 1.424 39.917 38.487 0.010 0.000 0.980 119 N HN -0.016 nan 8.380 nan 0.000 0.486 120 V N 1.057 121.017 119.914 0.077 0.000 2.483 120 V HA 0.656 4.776 4.120 0.000 0.000 0.295 120 V C -0.009 176.151 176.094 0.110 0.000 1.035 120 V CA -0.998 61.371 62.300 0.116 0.000 0.896 120 V CB 1.597 33.557 31.823 0.228 0.000 0.986 120 V HN 0.086 nan 8.190 nan 0.000 0.447 121 A N 4.169 127.049 122.820 0.100 0.000 2.350 121 A HA 0.821 5.141 4.320 0.000 0.000 0.324 121 A C -1.510 176.154 177.584 0.133 0.000 1.118 121 A CA -0.541 51.555 52.037 0.098 0.000 0.783 121 A CB 1.086 20.121 19.000 0.059 0.000 1.236 121 A HN 0.865 nan 8.150 nan 0.000 0.457 122 Y N 1.748 122.053 120.300 0.009 0.000 2.391 122 Y HA 0.542 5.092 4.550 0.000 0.000 0.341 122 Y C -1.008 174.909 175.900 0.029 0.000 0.965 122 Y CA -0.655 57.445 58.100 -0.000 0.000 1.067 122 Y CB 2.036 40.452 38.460 -0.073 0.000 1.199 122 Y HN 0.486 nan 8.280 nan 0.000 0.450 123 V N 6.028 125.847 119.914 -0.159 0.000 2.357 123 V HA 0.786 4.906 4.120 0.000 0.000 0.284 123 V C 0.220 176.318 176.094 0.007 0.000 1.018 123 V CA -0.173 62.125 62.300 -0.004 0.000 0.841 123 V CB 0.826 32.629 31.823 -0.035 0.000 0.991 123 V HN 0.944 nan 8.190 nan 0.000 0.437 124 G N 2.460 111.404 108.800 0.241 0.000 2.730 124 G HA2 0.674 4.634 3.960 0.000 0.000 0.289 124 G HA3 0.674 4.634 3.960 0.000 0.000 0.289 124 G C -0.283 174.721 174.900 0.172 0.000 1.341 124 G CA 0.077 45.354 45.100 0.294 0.000 0.932 124 G HN 0.628 nan 8.290 nan 0.000 0.481 125 D N -1.751 118.740 120.400 0.151 0.000 2.410 125 D HA 0.115 4.755 4.640 0.000 0.000 0.275 125 D C -0.618 175.749 176.300 0.112 0.000 1.152 125 D CA 0.097 54.162 54.000 0.108 0.000 0.825 125 D CB 1.003 41.850 40.800 0.079 0.000 1.312 125 D HN 0.255 nan 8.370 nan 0.000 0.532 126 D N -0.159 120.306 120.400 0.108 0.000 2.636 126 D HA 0.360 5.000 4.640 0.000 0.000 0.275 126 D C 1.329 177.653 176.300 0.041 0.000 1.130 126 D CA -0.651 53.387 54.000 0.064 0.000 1.031 126 D CB 1.940 42.759 40.800 0.032 0.000 1.451 126 D HN -0.144 nan 8.370 nan 0.000 0.505 127 L N 0.847 122.041 121.223 -0.048 0.000 2.275 127 L HA 0.002 4.342 4.340 0.000 0.000 0.215 127 L C 2.229 179.120 176.870 0.034 0.000 1.119 127 L CA 0.441 55.264 54.840 -0.028 0.000 0.790 127 L CB -0.195 41.785 42.059 -0.132 0.000 0.919 127 L HN 0.406 nan 8.230 nan 0.000 0.443 128 I N -0.008 120.571 120.570 0.015 0.000 2.916 128 I HA -0.246 3.924 4.170 0.000 0.000 0.267 128 I C 1.748 177.874 176.117 0.015 0.000 1.263 128 I CA 1.396 62.707 61.300 0.018 0.000 1.471 128 I CB -0.273 37.738 38.000 0.018 0.000 1.089 128 I HN 0.218 nan 8.210 nan 0.000 0.468 129 D N -0.811 119.616 120.400 0.045 0.000 2.305 129 D HA -0.164 4.476 4.640 0.000 0.000 0.206 129 D C 1.734 177.940 176.300 -0.158 0.000 0.974 129 D CA 0.383 54.367 54.000 -0.026 0.000 0.871 129 D CB -0.265 40.632 40.800 0.162 0.000 0.947 129 D HN 0.563 nan 8.370 nan 0.000 0.516 130 W N 2.380 123.569 121.300 -0.185 0.000 2.355 130 W HA -0.114 4.546 4.660 0.000 0.000 0.309 130 W C -1.267 175.108 176.519 -0.240 0.000 1.206 130 W CA 0.946 58.179 57.345 -0.187 0.000 1.284 130 W CB -0.981 28.412 29.460 -0.113 0.000 1.145 130 W HN -0.007 nan 8.180 nan 0.000 0.502 131 P HA -0.207 nan 4.420 nan 0.000 0.217 131 P C 1.724 178.629 177.300 -0.658 0.000 1.148 131 P CA 2.041 64.831 63.100 -0.516 0.000 0.828 131 P CB -0.226 31.320 31.700 -0.257 0.000 0.783 132 V N -1.481 117.999 119.914 -0.724 0.000 2.407 132 V HA -0.180 3.940 4.120 0.000 0.000 0.245 132 V C 2.383 177.868 176.094 -1.015 0.000 1.041 132 V CA 1.635 63.352 62.300 -0.971 0.000 1.040 132 V CB -1.117 30.084 31.823 -1.035 0.000 0.671 132 V HN 0.071 nan 8.190 nan 0.000 0.455 133 M N -0.132 118.893 119.600 -0.958 0.000 2.149 133 M HA -0.244 4.236 4.480 0.000 0.000 0.261 133 M C 2.248 178.040 176.300 -0.847 0.000 1.064 133 M CA 1.974 56.859 55.300 -0.691 0.000 1.102 133 M CB -0.498 31.907 32.600 -0.325 0.000 1.369 133 M HN 0.381 nan 8.290 nan 0.000 0.408 134 E N 0.687 120.042 120.200 -1.408 0.000 2.171 134 E HA -0.226 4.124 4.350 0.000 0.000 0.197 134 E C 1.518 177.780 176.600 -0.563 0.000 0.997 134 E CA 1.324 57.002 56.400 -1.205 0.000 0.810 134 E CB 0.157 29.129 29.700 -1.214 0.000 0.738 134 E HN 0.465 nan 8.360 nan 0.000 0.467 135 K N 0.058 120.135 120.400 -0.539 0.000 2.379 135 K HA 0.062 4.382 4.320 0.000 0.000 0.194 135 K C 0.609 177.108 176.600 -0.168 0.000 1.031 135 K CA 0.288 56.388 56.287 -0.312 0.000 1.037 135 K CB 0.973 33.279 32.500 -0.323 0.000 0.824 135 K HN 0.053 nan 8.250 nan 0.000 0.516 136 V N -2.468 117.311 119.914 -0.225 0.000 2.997 136 V HA 0.412 4.532 4.120 0.000 0.000 0.311 136 V C 1.338 177.428 176.094 -0.007 0.000 1.066 136 V CA -0.391 61.877 62.300 -0.053 0.000 1.039 136 V CB 1.225 33.020 31.823 -0.046 0.000 1.081 136 V HN 0.136 nan 8.190 nan 0.000 0.467 137 G N 0.841 109.665 108.800 0.039 0.000 2.408 137 G HA2 0.018 3.978 3.960 0.000 0.000 0.217 137 G HA3 0.018 3.978 3.960 0.000 0.000 0.217 137 G C 0.282 175.206 174.900 0.040 0.000 1.150 137 G CA 1.021 46.143 45.100 0.036 0.000 0.776 137 G HN 0.727 nan 8.290 nan 0.000 0.542 138 L N 1.762 123.016 121.223 0.052 0.000 2.415 138 L HA 0.507 4.847 4.340 0.000 0.000 0.268 138 L C -0.098 176.830 176.870 0.096 0.000 0.984 138 L CA -0.792 54.090 54.840 0.069 0.000 0.853 138 L CB 1.860 43.952 42.059 0.054 0.000 1.215 138 L HN 0.068 nan 8.230 nan 0.000 0.419 139 S N 3.597 119.365 115.700 0.113 0.000 2.525 139 S HA 0.841 5.311 4.470 0.000 0.000 0.278 139 S C -0.399 174.321 174.600 0.199 0.000 1.234 139 S CA -0.680 57.613 58.200 0.155 0.000 1.058 139 S CB 1.684 64.985 63.200 0.168 0.000 0.983 139 S HN 0.361 nan 8.310 nan 0.000 0.495 140 V N 1.975 122.020 119.914 0.217 0.000 2.577 140 V HA 0.754 4.874 4.120 0.000 0.000 0.303 140 V C 0.066 176.264 176.094 0.173 0.000 1.042 140 V CA -0.724 61.698 62.300 0.203 0.000 0.872 140 V CB 1.487 33.431 31.823 0.200 0.000 0.998 140 V HN 1.197 nan 8.190 nan 0.000 0.423 141 A N 4.358 127.244 122.820 0.111 0.000 2.305 141 A HA 0.829 5.149 4.320 0.000 0.000 0.322 141 A C -0.065 177.530 177.584 0.018 0.000 1.187 141 A CA -0.531 51.550 52.037 0.074 0.000 0.825 141 A CB 1.394 20.420 19.000 0.044 0.000 1.164 141 A HN 1.383 nan 8.150 nan 0.000 0.498 142 V N 0.613 120.544 119.914 0.027 0.000 3.051 142 V HA 0.477 4.597 4.120 0.000 0.000 0.306 142 V C 1.464 177.540 176.094 -0.031 0.000 1.083 142 V CA 0.284 62.583 62.300 -0.002 0.000 1.104 142 V CB 0.156 31.988 31.823 0.015 0.000 1.027 142 V HN 1.473 nan 8.190 nan 0.000 0.483 143 A N 2.434 125.225 122.820 -0.049 0.000 1.927 143 A HA -0.202 4.118 4.320 0.000 0.000 0.220 143 A C 1.513 179.073 177.584 -0.041 0.000 1.185 143 A CA 2.134 54.136 52.037 -0.058 0.000 0.639 143 A CB -0.861 18.111 19.000 -0.047 0.000 0.820 143 A HN 1.216 nan 8.150 nan 0.000 0.451 144 D N -0.776 119.610 120.400 -0.023 0.000 2.525 144 D HA 0.495 5.135 4.640 0.000 0.000 0.229 144 D C 0.426 176.721 176.300 -0.008 0.000 1.202 144 D CA 0.303 54.291 54.000 -0.020 0.000 0.828 144 D CB -0.697 40.094 40.800 -0.014 0.000 1.008 144 D HN 0.418 nan 8.370 nan 0.000 0.493 145 A N 0.522 123.343 122.820 0.001 0.000 2.409 145 A HA 0.061 4.381 4.320 0.000 0.000 0.246 145 A C 0.481 178.084 177.584 0.032 0.000 1.099 145 A CA -0.323 51.734 52.037 0.034 0.000 0.789 145 A CB -0.098 18.928 19.000 0.043 0.000 1.053 145 A HN 0.516 nan 8.150 nan 0.000 0.503 146 H N 0.967 120.029 119.070 -0.012 0.000 3.094 146 H HA 0.005 4.562 4.556 0.000 0.000 0.320 146 H C -1.591 173.712 175.328 -0.041 0.000 1.000 146 H CA -0.611 55.423 56.048 -0.023 0.000 1.413 146 H CB 0.732 30.482 29.762 -0.019 0.000 1.405 146 H HN 0.236 nan 8.280 nan 0.000 0.586 147 P HA -0.148 nan 4.420 nan 0.000 0.217 147 P C 1.674 178.917 177.300 -0.095 0.000 1.148 147 P CA 1.060 64.017 63.100 -0.237 0.000 0.828 147 P CB 0.181 31.702 31.700 -0.298 0.000 0.783 148 L N -2.097 119.172 121.223 0.076 0.000 2.395 148 L HA -0.048 4.292 4.340 0.000 0.000 0.218 148 L C 2.146 178.999 176.870 -0.027 0.000 1.130 148 L CA 0.500 55.392 54.840 0.087 0.000 0.826 148 L CB -0.439 41.725 42.059 0.176 0.000 0.941 148 L HN 0.016 nan 8.230 nan 0.000 0.451 149 L N -0.370 120.866 121.223 0.022 0.000 2.249 149 L HA -0.014 4.326 4.340 0.000 0.000 0.207 149 L C 2.217 179.027 176.870 -0.100 0.000 1.090 149 L CA 1.225 56.017 54.840 -0.080 0.000 0.802 149 L CB -0.052 42.022 42.059 0.026 0.000 0.947 149 L HN 0.040 nan 8.230 nan 0.000 0.453 150 I N 0.694 121.229 120.570 -0.059 0.000 2.145 150 I HA -0.251 3.919 4.170 0.000 0.000 0.244 150 I C -0.449 175.616 176.117 -0.086 0.000 1.075 150 I CA 1.454 62.716 61.300 -0.063 0.000 1.332 150 I CB -1.440 36.522 38.000 -0.064 0.000 1.033 150 I HN 0.314 nan 8.210 nan 0.000 0.410 151 P HA -0.042 nan 4.420 nan 0.000 0.233 151 P C 1.159 178.375 177.300 -0.139 0.000 1.167 151 P CA 1.005 64.040 63.100 -0.107 0.000 0.770 151 P CB -0.029 31.607 31.700 -0.107 0.000 0.837 152 R N -0.405 119.952 120.500 -0.238 0.000 2.161 152 R HA 0.258 4.598 4.340 0.000 0.000 0.213 152 R C 1.078 177.339 176.300 -0.066 0.000 1.055 152 R CA 0.173 56.041 56.100 -0.387 0.000 0.996 152 R CB -0.300 29.325 30.300 -1.124 0.000 0.901 152 R HN 0.110 nan 8.270 nan 0.000 0.456 153 A N 1.333 124.172 122.820 0.032 0.000 2.351 153 A HA 0.070 4.390 4.320 0.000 0.000 0.257 153 A C 0.211 177.878 177.584 0.138 0.000 1.087 153 A CA -0.497 51.643 52.037 0.171 0.000 0.798 153 A CB 0.438 19.521 19.000 0.139 0.000 1.033 153 A HN 0.031 nan 8.150 nan 0.000 0.488 154 D N -0.838 119.666 120.400 0.173 0.000 2.117 154 D HA -0.060 4.581 4.640 0.000 0.000 0.197 154 D C -0.180 176.240 176.300 0.200 0.000 0.987 154 D CA 2.058 56.154 54.000 0.159 0.000 0.829 154 D CB -0.025 40.864 40.800 0.149 0.000 0.961 154 D HN 0.542 nan 8.370 nan 0.000 0.460 155 Y N 0.239 120.572 120.300 0.054 0.000 2.406 155 Y HA 0.390 4.940 4.550 0.000 0.000 0.340 155 Y C -1.207 174.712 175.900 0.030 0.000 0.975 155 Y CA -0.975 57.146 58.100 0.035 0.000 1.056 155 Y CB 1.604 40.080 38.460 0.027 0.000 1.210 155 Y HN -0.388 nan 8.280 nan 0.000 0.448 156 V N 5.548 125.106 119.914 -0.594 0.000 2.398 156 V HA 0.322 4.442 4.120 0.000 0.000 0.286 156 V C 0.175 175.737 176.094 -0.887 0.000 1.026 156 V CA -0.597 61.399 62.300 -0.507 0.000 0.868 156 V CB 1.330 32.984 31.823 -0.281 0.000 0.982 156 V HN 0.906 nan 8.190 nan 0.000 0.443 157 T N 2.603 116.870 114.554 -0.479 0.000 2.856 157 T HA 0.220 4.570 4.350 0.000 0.000 0.306 157 T C 1.012 175.582 174.700 -0.218 0.000 1.062 157 T CA -0.188 61.732 62.100 -0.299 0.000 1.083 157 T CB 1.045 69.872 68.868 -0.069 0.000 0.984 157 T HN 0.515 nan 8.240 nan 0.000 0.542 158 R N 0.456 120.884 120.500 -0.119 0.000 2.100 158 R HA 0.273 4.613 4.340 0.000 0.000 0.220 158 R C 0.633 176.925 176.300 -0.013 0.000 1.091 158 R CA 0.601 56.680 56.100 -0.034 0.000 0.986 158 R CB -0.212 30.132 30.300 0.073 0.000 0.888 158 R HN 0.608 nan 8.270 nan 0.000 0.444 159 I N 1.162 121.717 120.570 -0.025 0.000 2.428 159 I HA 0.243 4.413 4.170 0.000 0.000 0.289 159 I C 0.616 176.729 176.117 -0.007 0.000 1.019 159 I CA -1.239 60.064 61.300 0.005 0.000 1.351 159 I CB 0.614 38.627 38.000 0.021 0.000 1.412 159 I HN 0.087 nan 8.210 nan 0.000 0.513 160 A N 4.618 127.442 122.820 0.007 0.000 2.366 160 A HA 0.530 4.850 4.320 0.000 0.000 0.249 160 A C 0.824 178.416 177.584 0.012 0.000 1.084 160 A CA -0.076 51.964 52.037 0.004 0.000 0.794 160 A CB -0.102 18.902 19.000 0.007 0.000 1.034 160 A HN 0.912 nan 8.150 nan 0.000 0.491 161 G N -0.891 107.917 108.800 0.013 0.000 2.340 161 G HA2 0.500 4.460 3.960 0.000 0.000 0.245 161 G HA3 0.500 4.460 3.960 0.000 0.000 0.245 161 G C 1.190 176.103 174.900 0.021 0.000 1.294 161 G CA 0.507 45.619 45.100 0.020 0.000 0.896 161 G HN 2.303 nan 8.290 nan 0.000 0.522 162 G N 0.693 109.511 108.800 0.031 0.000 2.176 162 G HA2 -0.036 3.924 3.960 0.000 0.000 0.253 162 G HA3 -0.036 3.924 3.960 0.000 0.000 0.253 162 G C 1.084 176.009 174.900 0.042 0.000 0.979 162 G CA 1.146 46.265 45.100 0.032 0.000 0.641 162 G HN 1.654 nan 8.290 nan 0.000 0.530 163 R N 0.012 120.537 120.500 0.042 0.000 2.437 163 R HA 0.732 5.072 4.340 0.000 0.000 0.257 163 R C 2.090 178.427 176.300 0.061 0.000 0.927 163 R CA 1.629 57.757 56.100 0.048 0.000 1.078 163 R CB -0.074 30.249 30.300 0.039 0.000 1.161 163 R HN 2.236 nan 8.270 nan 0.000 0.529 164 G N -1.924 106.913 108.800 0.061 0.000 2.173 164 G HA2 0.138 4.098 3.960 0.000 0.000 0.142 164 G HA3 0.138 4.098 3.960 0.000 0.000 0.142 164 G C 1.266 176.185 174.900 0.032 0.000 1.019 164 G CA 0.454 45.597 45.100 0.071 0.000 0.699 164 G HN 1.148 nan 8.290 nan 0.000 0.495 165 A N -0.081 122.747 122.820 0.014 0.000 1.933 165 A HA 0.243 4.563 4.320 0.000 0.000 0.218 165 A C 2.530 180.109 177.584 -0.007 0.000 1.175 165 A CA 2.581 54.608 52.037 -0.016 0.000 0.628 165 A CB -0.369 18.631 19.000 0.001 0.000 0.814 165 A HN 1.050 nan 8.150 nan 0.000 0.444 166 V N 0.010 119.938 119.914 0.024 0.000 2.358 166 V HA -0.218 3.902 4.120 0.000 0.000 0.246 166 V C 2.645 178.761 176.094 0.036 0.000 1.047 166 V CA 2.256 64.574 62.300 0.030 0.000 1.035 166 V CB -0.805 31.046 31.823 0.046 0.000 0.658 166 V HN 0.659 nan 8.190 nan 0.000 0.452 167 R N 0.949 121.486 120.500 0.061 0.000 2.091 167 R HA -0.221 4.119 4.340 0.000 0.000 0.238 167 R C 2.208 178.552 176.300 0.074 0.000 1.136 167 R CA 2.294 58.455 56.100 0.102 0.000 0.959 167 R CB -0.682 29.709 30.300 0.151 0.000 0.856 167 R HN 0.671 nan 8.270 nan 0.000 0.437 168 E N -0.637 119.524 120.200 -0.066 0.000 2.038 168 E HA -0.171 4.179 4.350 0.000 0.000 0.195 168 E C 1.754 178.259 176.600 -0.160 0.000 1.000 168 E CA 1.907 58.079 56.400 -0.381 0.000 0.803 168 E CB -0.026 29.250 29.700 -0.706 0.000 0.750 168 E HN 0.226 nan 8.360 nan 0.000 0.448 169 V N 0.677 120.549 119.914 -0.070 0.000 2.295 169 V HA -0.346 3.774 4.120 0.000 0.000 0.246 169 V C 2.637 178.721 176.094 -0.016 0.000 1.049 169 V CA 1.715 63.993 62.300 -0.036 0.000 1.024 169 V CB -0.608 31.220 31.823 0.008 0.000 0.648 169 V HN 0.561 nan 8.190 nan 0.000 0.447 170 C N 0.247 119.557 119.300 0.016 0.000 2.376 170 C HA -0.227 4.233 4.460 0.000 0.000 0.275 170 C C 2.565 177.586 174.990 0.052 0.000 1.200 170 C CA 1.240 60.279 59.018 0.035 0.000 1.756 170 C CB -1.204 26.570 27.740 0.056 0.000 2.050 170 C HN 0.603 nan 8.230 nan 0.000 0.460 171 D N 0.353 120.810 120.400 0.095 0.000 2.133 171 D HA -0.134 4.507 4.640 0.000 0.000 0.195 171 D C 1.863 178.212 176.300 0.081 0.000 0.997 171 D CA 1.063 55.145 54.000 0.136 0.000 0.840 171 D CB -0.586 40.387 40.800 0.289 0.000 0.947 171 D HN 0.387 nan 8.370 nan 0.000 0.452 172 L N 0.492 121.729 121.223 0.024 0.000 2.056 172 L HA -0.086 4.255 4.340 0.000 0.000 0.207 172 L C 2.138 178.984 176.870 -0.041 0.000 1.078 172 L CA 1.369 56.181 54.840 -0.047 0.000 0.749 172 L CB -0.526 41.420 42.059 -0.190 0.000 0.901 172 L HN 0.019 nan 8.230 nan 0.000 0.433 173 L N -1.324 119.881 121.223 -0.029 0.000 2.056 173 L HA -0.210 4.130 4.340 0.000 0.000 0.207 173 L C 2.509 179.378 176.870 -0.002 0.000 1.078 173 L CA 1.193 56.023 54.840 -0.017 0.000 0.749 173 L CB -0.664 41.390 42.059 -0.009 0.000 0.901 173 L HN 0.281 nan 8.230 nan 0.000 0.433 174 L N -0.684 120.546 121.223 0.013 0.000 2.093 174 L HA -0.200 4.140 4.340 0.000 0.000 0.208 174 L C 2.501 179.382 176.870 0.019 0.000 1.085 174 L CA 0.631 55.483 54.840 0.019 0.000 0.755 174 L CB -0.372 41.707 42.059 0.034 0.000 0.904 174 L HN 0.229 nan 8.230 nan 0.000 0.435 175 L N 0.091 121.327 121.223 0.021 0.000 2.027 175 L HA -0.073 4.267 4.340 0.000 0.000 0.206 175 L C 2.624 179.498 176.870 0.007 0.000 1.074 175 L CA 1.947 56.798 54.840 0.018 0.000 0.745 175 L CB -0.730 41.344 42.059 0.025 0.000 0.898 175 L HN 0.123 nan 8.230 nan 0.000 0.433 176 A N -1.089 121.729 122.820 -0.003 0.000 1.940 176 A HA -0.244 4.076 4.320 0.000 0.000 0.219 176 A C 2.119 179.702 177.584 -0.002 0.000 1.176 176 A CA 1.906 53.938 52.037 -0.008 0.000 0.631 176 A CB -0.531 18.457 19.000 -0.020 0.000 0.814 176 A HN 0.698 nan 8.150 nan 0.000 0.446 177 Q N -1.651 118.149 119.800 0.001 0.000 2.360 177 Q HA 0.303 4.643 4.340 0.000 0.000 0.202 177 Q C 0.823 176.826 176.000 0.005 0.000 0.915 177 Q CA 0.240 56.044 55.803 0.002 0.000 0.943 177 Q CB 0.273 29.012 28.738 0.002 0.000 1.064 177 Q HN 0.838 nan 8.270 nan 0.000 0.511 178 G N 1.928 110.732 108.800 0.007 0.000 2.246 178 G HA2 -0.306 3.654 3.960 0.000 0.000 0.273 178 G HA3 -0.306 3.654 3.960 0.000 0.000 0.273 178 G C 0.357 175.263 174.900 0.010 0.000 1.055 178 G CA 0.606 45.711 45.100 0.008 0.000 0.851 178 G HN 0.341 nan 8.290 nan 0.000 0.500 179 K N -1.253 119.155 120.400 0.012 0.000 2.438 179 K HA 0.348 4.668 4.320 0.000 0.000 0.206 179 K C 2.080 178.693 176.600 0.021 0.000 1.081 179 K CA -0.078 56.217 56.287 0.013 0.000 1.053 179 K CB 0.374 32.879 32.500 0.009 0.000 0.908 179 K HN 0.230 nan 8.250 nan 0.000 0.556 180 L N 2.046 123.286 121.223 0.027 0.000 2.046 180 L HA -0.162 4.178 4.340 0.000 0.000 0.208 180 L C 1.260 178.156 176.870 0.043 0.000 1.077 180 L CA 2.051 56.916 54.840 0.041 0.000 0.747 180 L CB -0.224 41.861 42.059 0.042 0.000 0.896 180 L HN 0.073 nan 8.230 nan 0.000 0.432 181 D N -0.444 119.974 120.400 0.031 0.000 2.103 181 D HA -0.171 4.470 4.640 0.000 0.000 0.190 181 D C 1.565 177.885 176.300 0.033 0.000 0.997 181 D CA 1.503 55.520 54.000 0.029 0.000 0.833 181 D CB -0.005 40.807 40.800 0.019 0.000 0.961 181 D HN 0.315 nan 8.370 nan 0.000 0.447 182 E N -0.012 120.204 120.200 0.026 0.000 2.419 182 E HA 0.285 4.636 4.350 0.000 0.000 0.190 182 E C -0.271 176.342 176.600 0.022 0.000 1.040 182 E CA -0.154 56.260 56.400 0.023 0.000 0.900 182 E CB 0.181 29.890 29.700 0.015 0.000 1.054 182 E HN 0.168 nan 8.360 nan 0.000 0.462 183 A N 1.618 124.456 122.820 0.031 0.000 2.477 183 A HA 0.218 4.538 4.320 0.000 0.000 0.246 183 A C 0.303 177.896 177.584 0.016 0.000 1.078 183 A CA 0.183 52.230 52.037 0.018 0.000 0.770 183 A CB 0.433 19.454 19.000 0.034 0.000 1.011 183 A HN -0.135 nan 8.150 nan 0.000 0.494 184 K N 1.523 121.894 120.400 -0.048 0.000 2.471 184 K HA 0.615 4.935 4.320 0.000 0.000 0.252 184 K C -0.067 176.385 176.600 -0.246 0.000 0.938 184 K CA -0.117 56.124 56.287 -0.077 0.000 0.796 184 K CB 2.180 34.660 32.500 -0.034 0.000 1.161 184 K HN 0.948 nan 8.250 nan 0.000 0.425 185 G N 1.379 109.884 108.800 -0.490 0.000 2.866 185 G HA2 0.541 4.501 3.960 0.000 0.000 0.289 185 G HA3 0.541 4.501 3.960 0.000 0.000 0.289 185 G C -1.501 173.149 174.900 -0.417 0.000 1.396 185 G CA -0.460 44.203 45.100 -0.728 0.000 0.848 185 G HN 0.297 nan 8.290 nan 0.000 0.515 186 Q N -0.185 119.470 119.800 -0.241 0.000 2.330 186 Q HA 0.561 4.901 4.340 0.000 0.000 0.269 186 Q C -0.285 175.840 176.000 0.210 0.000 1.022 186 Q CA -0.422 55.414 55.803 0.054 0.000 0.796 186 Q CB 2.076 30.820 28.738 0.011 0.000 1.271 186 Q HN 0.389 nan 8.270 nan 0.000 0.450 187 S N 3.779 119.698 115.700 0.365 0.000 3.517 187 S HA 0.383 4.853 4.470 0.000 0.000 0.284 187 S C -0.190 174.489 174.600 0.132 0.000 1.260 187 S CA -0.217 58.146 58.200 0.272 0.000 0.975 187 S CB -1.002 62.286 63.200 0.146 0.000 1.540 187 S HN 0.530 nan 8.310 nan 0.000 0.506 188 I N 0.000 120.632 120.570 0.103 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.332 61.300 0.054 0.000 1.566 188 I CB 0.000 38.016 38.000 0.027 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494