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 1u1o_1_A DATA FIRST_RESID 8 DATA SEQUENCE KEPEQLRKLF IGGLSFETTD ESLRSHFEQW GTLTDCVVMR DPNTKRSRGF DATA SEQUENCE GFVTYATVEE VDAAMNARPH KVDGRVVEPK RAVSREDSQR PGAHLTVKKI DATA SEQUENCE FVGGIKEDTE EHHLRDYFEQ YGKIEVIEIM TDRGSGKKRG FAFVTFDDHD DATA SEQUENCE SVDKIVIQKY HTVNGHNCEV RKALSKQEMA SAS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.618 176.600 0.029 0.000 0.988 8 K CA 0.000 56.303 56.287 0.027 0.000 0.838 8 K CB 0.000 32.515 32.500 0.025 0.000 1.064 9 E N 4.136 124.357 120.200 0.035 0.000 2.349 9 E HA 0.348 4.699 4.350 0.001 0.000 0.265 9 E C -2.221 174.401 176.600 0.037 0.000 1.064 9 E CA -1.946 54.477 56.400 0.037 0.000 0.886 9 E CB 0.464 30.190 29.700 0.043 0.000 1.036 9 E HN 0.332 nan 8.360 nan 0.000 0.413 10 P HA -0.116 nan 4.420 nan 0.000 0.265 10 P C 0.498 177.818 177.300 0.033 0.000 1.193 10 P CA 0.225 63.342 63.100 0.029 0.000 0.765 10 P CB 0.600 32.316 31.700 0.027 0.000 0.823 11 E N 2.791 123.006 120.200 0.024 0.000 2.086 11 E HA -0.339 4.012 4.350 0.001 0.000 0.200 11 E C 1.530 178.147 176.600 0.027 0.000 1.012 11 E CA 1.825 58.238 56.400 0.021 0.000 0.812 11 E CB -0.036 29.665 29.700 0.002 0.000 0.743 11 E HN 0.362 nan 8.360 nan 0.000 0.453 12 Q N 0.521 120.335 119.800 0.023 0.000 2.112 12 Q HA -0.103 4.238 4.340 0.001 0.000 0.206 12 Q C 2.236 178.271 176.000 0.058 0.000 0.987 12 Q CA 1.518 57.341 55.803 0.034 0.000 0.858 12 Q CB -0.317 28.437 28.738 0.027 0.000 0.905 12 Q HN 0.395 nan 8.270 nan 0.000 0.420 13 L N -0.561 120.696 121.223 0.057 0.000 2.478 13 L HA 0.039 4.380 4.340 0.001 0.000 0.223 13 L C 1.728 178.647 176.870 0.082 0.000 1.140 13 L CA 0.487 55.369 54.840 0.069 0.000 0.842 13 L CB -0.064 42.032 42.059 0.061 0.000 0.953 13 L HN 0.095 nan 8.230 nan 0.000 0.452 14 R N -0.126 120.424 120.500 0.084 0.000 2.362 14 R HA 0.102 4.443 4.340 0.001 0.000 0.227 14 R C 0.423 176.801 176.300 0.130 0.000 0.905 14 R CA -0.021 56.147 56.100 0.113 0.000 1.067 14 R CB 0.411 30.771 30.300 0.101 0.000 1.078 14 R HN 0.090 nan 8.270 nan 0.000 0.516 15 K N 1.119 121.585 120.400 0.110 0.000 2.207 15 K HA 0.398 4.719 4.320 0.001 0.000 0.255 15 K C -1.118 175.574 176.600 0.153 0.000 0.941 15 K CA -0.478 55.880 56.287 0.119 0.000 0.825 15 K CB 1.194 33.760 32.500 0.110 0.000 1.119 15 K HN -0.087 nan 8.250 nan 0.000 0.430 16 L N 4.443 125.739 121.223 0.122 0.000 2.346 16 L HA 0.473 4.814 4.340 0.001 0.000 0.276 16 L C -0.504 176.411 176.870 0.075 0.000 1.006 16 L CA -1.167 53.719 54.840 0.077 0.000 0.817 16 L CB 1.371 43.386 42.059 -0.074 0.000 1.272 16 L HN 0.636 nan 8.230 nan 0.000 0.421 17 F N 4.661 124.544 119.950 -0.111 0.000 2.410 17 F HA 0.481 5.009 4.527 0.001 0.000 0.348 17 F C -0.377 175.211 175.800 -0.353 0.000 1.106 17 F CA -0.466 57.269 58.000 -0.441 0.000 1.163 17 F CB 0.662 39.440 39.000 -0.370 0.000 1.129 17 F HN 0.139 nan 8.300 nan 0.000 0.516 18 I N 6.641 126.536 120.570 -1.125 0.000 2.405 18 I HA 0.320 4.491 4.170 0.001 0.000 0.280 18 I C 0.488 176.046 176.117 -0.930 0.000 1.027 18 I CA -0.347 60.511 61.300 -0.736 0.000 1.161 18 I CB 0.367 38.104 38.000 -0.438 0.000 1.300 18 I HN 0.757 nan 8.210 nan 0.000 0.463 19 G N 2.825 111.222 108.800 -0.672 0.000 2.488 19 G HA2 0.526 4.487 3.960 0.001 0.000 0.318 19 G HA3 0.526 4.487 3.960 0.001 0.000 0.318 19 G C 0.672 175.523 174.900 -0.082 0.000 1.188 19 G CA -0.181 44.730 45.100 -0.315 0.000 0.944 19 G HN 0.960 nan 8.290 nan 0.000 0.495 20 G N -1.332 107.468 108.800 -0.001 0.000 2.221 20 G HA2 -0.152 3.809 3.960 0.001 0.000 0.265 20 G HA3 -0.152 3.809 3.960 0.001 0.000 0.265 20 G C 0.215 175.107 174.900 -0.012 0.000 1.041 20 G CA 0.213 45.321 45.100 0.014 0.000 0.807 20 G HN 0.699 nan 8.290 nan 0.000 0.502 21 L N 1.031 122.235 121.223 -0.031 0.000 2.456 21 L HA 0.535 4.875 4.340 0.001 0.000 0.272 21 L C 1.368 178.208 176.870 -0.051 0.000 1.189 21 L CA 0.815 55.621 54.840 -0.057 0.000 0.846 21 L CB 1.238 43.249 42.059 -0.080 0.000 1.111 21 L HN 0.393 nan 8.230 nan 0.000 0.475 22 S N 2.681 118.315 115.700 -0.109 0.000 2.573 22 S HA -0.017 4.453 4.470 0.001 0.000 0.277 22 S C 1.424 175.915 174.600 -0.181 0.000 1.346 22 S CA 0.016 58.101 58.200 -0.192 0.000 1.034 22 S CB 0.162 63.156 63.200 -0.343 0.000 0.879 22 S HN 0.428 nan 8.310 nan 0.000 0.528 23 F N 2.248 122.190 119.950 -0.012 0.000 2.250 23 F HA 0.027 4.554 4.527 0.001 0.000 0.301 23 F C 1.625 177.415 175.800 -0.017 0.000 1.077 23 F CA 1.323 59.316 58.000 -0.012 0.000 1.348 23 F CB -0.780 38.216 39.000 -0.006 0.000 1.040 23 F HN 0.785 nan 8.300 nan 0.000 0.509 24 E N 0.314 120.201 120.200 -0.522 0.000 2.465 24 E HA 0.146 4.496 4.350 0.001 0.000 0.195 24 E C -0.190 176.306 176.600 -0.174 0.000 1.028 24 E CA -0.239 56.019 56.400 -0.237 0.000 0.899 24 E CB -0.375 29.116 29.700 -0.347 0.000 1.032 24 E HN 0.199 nan 8.360 nan 0.000 0.468 25 T N 1.035 115.489 114.554 -0.167 0.000 2.884 25 T HA 0.184 4.535 4.350 0.001 0.000 0.298 25 T C -0.233 174.428 174.700 -0.066 0.000 0.998 25 T CA 0.106 62.139 62.100 -0.113 0.000 1.124 25 T CB 1.563 70.365 68.868 -0.109 0.000 0.931 25 T HN 0.118 nan 8.240 nan 0.000 0.531 26 T N 0.992 115.519 114.554 -0.045 0.000 2.907 26 T HA 0.273 4.623 4.350 0.001 0.000 0.290 26 T C 0.765 175.455 174.700 -0.016 0.000 1.066 26 T CA -0.792 61.291 62.100 -0.029 0.000 1.012 26 T CB 1.255 70.112 68.868 -0.018 0.000 1.184 26 T HN 0.474 nan 8.240 nan 0.000 0.522 27 D N 0.995 121.386 120.400 -0.015 0.000 2.149 27 D HA -0.109 4.532 4.640 0.001 0.000 0.194 27 D C 1.878 178.184 176.300 0.012 0.000 1.001 27 D CA 1.386 55.384 54.000 -0.004 0.000 0.849 27 D CB 0.206 41.002 40.800 -0.008 0.000 0.939 27 D HN 0.497 nan 8.370 nan 0.000 0.449 28 E N 0.077 120.281 120.200 0.007 0.000 2.072 28 E HA -0.091 4.260 4.350 0.001 0.000 0.191 28 E C 2.270 178.883 176.600 0.021 0.000 0.985 28 E CA 1.073 57.481 56.400 0.013 0.000 0.801 28 E CB -0.398 29.305 29.700 0.005 0.000 0.750 28 E HN 0.382 nan 8.360 nan 0.000 0.452 29 S N 0.812 116.518 115.700 0.011 0.000 2.406 29 S HA -0.089 4.382 4.470 0.001 0.000 0.228 29 S C 2.082 176.709 174.600 0.045 0.000 1.020 29 S CA 0.574 58.781 58.200 0.012 0.000 0.965 29 S CB -0.373 62.815 63.200 -0.021 0.000 0.798 29 S HN 0.115 nan 8.310 nan 0.000 0.488 30 L N 2.322 123.581 121.223 0.059 0.000 1.994 30 L HA 0.074 4.414 4.340 0.001 0.000 0.208 30 L C 2.769 179.775 176.870 0.227 0.000 1.071 30 L CA 1.941 56.868 54.840 0.145 0.000 0.745 30 L CB -0.842 41.288 42.059 0.119 0.000 0.892 30 L HN 0.346 nan 8.230 nan 0.000 0.431 31 R N -1.075 119.510 120.500 0.141 0.000 2.080 31 R HA -0.206 4.134 4.340 0.001 0.000 0.236 31 R C 2.486 178.860 176.300 0.124 0.000 1.137 31 R CA 1.836 58.012 56.100 0.128 0.000 0.943 31 R CB -0.704 29.632 30.300 0.060 0.000 0.846 31 R HN 0.492 nan 8.270 nan 0.000 0.431 32 S N -0.514 115.234 115.700 0.081 0.000 2.387 32 S HA -0.261 4.210 4.470 0.001 0.000 0.230 32 S C 1.828 176.454 174.600 0.043 0.000 1.035 32 S CA 1.945 60.173 58.200 0.047 0.000 1.014 32 S CB -0.396 62.822 63.200 0.029 0.000 0.836 32 S HN 0.696 nan 8.310 nan 0.000 0.466 33 H N -0.545 118.513 119.070 -0.020 0.000 2.294 33 H HA 0.111 4.668 4.556 0.001 0.000 0.306 33 H C 1.503 176.832 175.328 0.002 0.000 1.065 33 H CA 2.055 58.047 56.048 -0.093 0.000 1.343 33 H CB -0.552 29.053 29.762 -0.263 0.000 1.396 33 H HN 0.472 nan 8.280 nan 0.000 0.506 34 F N 1.249 121.369 119.950 0.283 0.000 2.604 34 F HA 0.022 4.549 4.527 0.001 0.000 0.298 34 F C 2.112 178.129 175.800 0.363 0.000 1.131 34 F CA 0.784 59.023 58.000 0.398 0.000 1.457 34 F CB -0.131 39.029 39.000 0.267 0.000 1.095 34 F HN 0.345 nan 8.300 nan 0.000 0.574 35 E N -0.120 120.245 120.200 0.274 0.000 2.338 35 E HA -0.203 4.148 4.350 0.001 0.000 0.197 35 E C 1.796 178.443 176.600 0.078 0.000 1.007 35 E CA 0.459 56.973 56.400 0.190 0.000 0.849 35 E CB -0.228 29.518 29.700 0.078 0.000 0.774 35 E HN 0.578 nan 8.360 nan 0.000 0.506 36 Q N -0.778 118.941 119.800 -0.135 0.000 2.364 36 Q HA -0.126 4.215 4.340 0.001 0.000 0.209 36 Q C 0.972 176.584 176.000 -0.646 0.000 0.977 36 Q CA 0.742 56.205 55.803 -0.567 0.000 0.885 36 Q CB 0.156 28.191 28.738 -1.172 0.000 0.941 36 Q HN 0.451 nan 8.270 nan 0.000 0.464 37 W N -0.344 121.036 121.300 0.133 0.000 2.862 37 W HA 0.428 5.089 4.660 0.001 0.000 0.376 37 W C 0.438 176.958 176.519 0.003 0.000 1.028 37 W CA 0.472 57.850 57.345 0.056 0.000 1.757 37 W CB 1.178 30.662 29.460 0.040 0.000 1.128 37 W HN 0.051 nan 8.180 nan 0.000 0.566 38 G N 0.015 109.017 108.800 0.335 0.000 2.341 38 G HA2 0.072 4.033 3.960 0.001 0.000 0.293 38 G HA3 0.072 4.033 3.960 0.001 0.000 0.293 38 G C -1.159 173.978 174.900 0.396 0.000 1.298 38 G CA -0.896 44.397 45.100 0.322 0.000 0.868 38 G HN -0.292 nan 8.290 nan 0.000 0.540 39 T N 1.672 116.413 114.554 0.312 0.000 2.727 39 T HA 0.447 4.798 4.350 0.001 0.000 0.295 39 T C 0.623 175.424 174.700 0.168 0.000 0.915 39 T CA 0.032 62.247 62.100 0.193 0.000 1.066 39 T CB 0.294 69.238 68.868 0.127 0.000 0.891 39 T HN 0.425 nan 8.240 nan 0.000 0.516 40 L N 4.339 125.592 121.223 0.048 0.000 2.315 40 L HA 0.209 4.549 4.340 0.001 0.000 0.283 40 L C 1.934 178.781 176.870 -0.039 0.000 1.089 40 L CA -0.449 54.334 54.840 -0.094 0.000 0.833 40 L CB 0.643 42.630 42.059 -0.120 0.000 1.170 40 L HN 0.797 nan 8.230 nan 0.000 0.442 41 T N -2.265 112.267 114.554 -0.037 0.000 3.100 41 T HA 0.079 4.430 4.350 0.001 0.000 0.253 41 T C 0.236 174.919 174.700 -0.028 0.000 1.118 41 T CA -0.005 62.087 62.100 -0.012 0.000 1.058 41 T CB 0.112 68.985 68.868 0.008 0.000 0.953 41 T HN 0.512 nan 8.240 nan 0.000 0.515 42 D N -1.023 119.344 120.400 -0.054 0.000 2.706 42 D HA 0.446 5.087 4.640 0.001 0.000 0.225 42 D C -2.022 174.242 176.300 -0.060 0.000 1.241 42 D CA -0.598 53.374 54.000 -0.046 0.000 0.784 42 D CB 1.806 42.582 40.800 -0.040 0.000 1.521 42 D HN 0.160 nan 8.370 nan 0.000 0.461 43 C N 3.529 122.810 119.300 -0.031 0.000 2.947 43 C HA 0.764 5.225 4.460 0.001 0.000 0.401 43 C C -1.845 173.145 174.990 0.000 0.000 1.019 43 C CA -0.306 58.700 59.018 -0.020 0.000 1.230 43 C CB 0.001 27.733 27.740 -0.013 0.000 1.644 43 C HN 0.502 nan 8.230 nan 0.000 0.523 44 V N 6.708 126.633 119.914 0.018 0.000 3.048 44 V HA 0.755 4.876 4.120 0.001 0.000 0.303 44 V C -1.342 174.742 176.094 -0.016 0.000 1.214 44 V CA -0.307 61.998 62.300 0.008 0.000 0.984 44 V CB 2.556 34.389 31.823 0.017 0.000 1.054 44 V HN 0.758 nan 8.190 nan 0.000 0.430 45 V N 6.921 126.796 119.914 -0.066 0.000 2.370 45 V HA 0.482 4.602 4.120 0.001 0.000 0.283 45 V C 0.173 176.144 176.094 -0.204 0.000 1.023 45 V CA -0.494 61.718 62.300 -0.147 0.000 0.857 45 V CB 1.408 33.162 31.823 -0.115 0.000 0.985 45 V HN 0.888 nan 8.190 nan 0.000 0.443 46 M N 6.382 125.736 119.600 -0.411 0.000 2.200 46 M HA 0.476 4.957 4.480 0.001 0.000 0.355 46 M C 0.149 176.228 176.300 -0.368 0.000 1.283 46 M CA 0.412 55.432 55.300 -0.465 0.000 1.124 46 M CB 0.373 32.373 32.600 -0.999 0.000 1.625 46 M HN 0.759 nan 8.290 nan 0.000 0.463 47 R N 0.595 120.989 120.500 -0.177 0.000 2.799 47 R HA 0.617 4.957 4.340 0.001 0.000 0.270 47 R C -1.301 174.980 176.300 -0.032 0.000 1.010 47 R CA -1.157 54.888 56.100 -0.092 0.000 0.916 47 R CB 0.725 30.988 30.300 -0.063 0.000 1.228 47 R HN 0.460 nan 8.270 nan 0.000 0.469 48 D N 1.311 121.709 120.400 -0.002 0.000 2.487 48 D HA 0.075 4.716 4.640 0.001 0.000 0.243 48 D C -1.564 174.742 176.300 0.010 0.000 1.154 48 D CA -1.417 52.593 54.000 0.018 0.000 0.876 48 D CB 1.196 42.010 40.800 0.024 0.000 1.161 48 D HN 0.268 nan 8.370 nan 0.000 0.478 49 P HA -0.082 nan 4.420 nan 0.000 0.222 49 P C 0.527 177.833 177.300 0.010 0.000 1.147 49 P CA 0.746 63.853 63.100 0.011 0.000 0.790 49 P CB 0.254 31.964 31.700 0.017 0.000 0.780 50 N N -1.211 117.496 118.700 0.013 0.000 2.240 50 N HA -0.087 4.654 4.740 0.001 0.000 0.187 50 N C 1.546 177.061 175.510 0.009 0.000 1.042 50 N CA 1.911 54.967 53.050 0.011 0.000 0.861 50 N CB -0.742 37.753 38.487 0.013 0.000 1.026 50 N HN 0.012 nan 8.380 nan 0.000 0.441 51 T N -2.290 112.270 114.554 0.010 0.000 3.081 51 T HA 0.176 4.527 4.350 0.001 0.000 0.255 51 T C 0.461 175.165 174.700 0.006 0.000 1.113 51 T CA 0.182 62.286 62.100 0.008 0.000 1.082 51 T CB 0.012 68.885 68.868 0.009 0.000 0.939 51 T HN 0.102 nan 8.240 nan 0.000 0.506 52 K N -0.351 120.052 120.400 0.005 0.000 3.426 52 K HA -0.134 4.187 4.320 0.001 0.000 0.315 52 K C 0.318 176.919 176.600 0.001 0.000 1.293 52 K CA 0.575 56.862 56.287 0.000 0.000 0.955 52 K CB -1.496 31.005 32.500 0.001 0.000 1.238 52 K HN 0.437 nan 8.250 nan 0.000 0.441 53 R N 2.133 122.637 120.500 0.006 0.000 2.491 53 R HA 0.130 4.471 4.340 0.001 0.000 0.283 53 R C 0.035 176.339 176.300 0.006 0.000 1.072 53 R CA 0.358 56.466 56.100 0.013 0.000 1.048 53 R CB 0.816 31.126 30.300 0.017 0.000 0.983 53 R HN 0.186 nan 8.270 nan 0.000 0.450 54 S N 2.832 118.538 115.700 0.010 0.000 2.549 54 S HA 0.031 4.501 4.470 0.001 0.000 0.286 54 S C 1.013 175.610 174.600 -0.006 0.000 1.314 54 S CA 0.087 58.275 58.200 -0.019 0.000 1.062 54 S CB 0.408 63.608 63.200 -0.001 0.000 0.865 54 S HN 0.617 nan 8.310 nan 0.000 0.498 55 R N 2.896 123.360 120.500 -0.061 0.000 2.310 55 R HA 0.169 4.509 4.340 0.001 0.000 0.202 55 R C 1.543 177.929 176.300 0.144 0.000 0.933 55 R CA 0.533 56.661 56.100 0.047 0.000 1.054 55 R CB -0.228 30.108 30.300 0.060 0.000 0.985 55 R HN 1.001 nan 8.270 nan 0.000 0.489 56 G N 1.547 110.369 108.800 0.036 0.000 2.147 56 G HA2 -0.298 3.662 3.960 0.001 0.000 0.244 56 G HA3 -0.298 3.662 3.960 0.001 0.000 0.244 56 G C -0.121 174.849 174.900 0.116 0.000 1.005 56 G CA 0.673 45.821 45.100 0.079 0.000 0.713 56 G HN 0.439 nan 8.290 nan 0.000 0.515 57 F N -2.574 117.299 119.950 -0.129 0.000 2.713 57 F HA 0.831 5.359 4.527 0.001 0.000 0.311 57 F C 0.152 175.760 175.800 -0.320 0.000 1.141 57 F CA -0.581 57.227 58.000 -0.319 0.000 0.939 57 F CB 0.915 39.703 39.000 -0.353 0.000 1.325 57 F HN 0.823 nan 8.300 nan 0.000 0.453 58 G N 0.205 108.746 108.800 -0.432 0.000 2.619 58 G HA2 0.660 4.621 3.960 0.001 0.000 0.305 58 G HA3 0.660 4.621 3.960 0.001 0.000 0.305 58 G C -2.562 172.019 174.900 -0.531 0.000 1.330 58 G CA -0.963 43.925 45.100 -0.353 0.000 0.789 58 G HN 0.639 nan 8.290 nan 0.000 0.487 59 F N -0.570 119.302 119.950 -0.131 0.000 2.588 59 F HA 0.692 5.220 4.527 0.001 0.000 0.310 59 F C 0.125 175.824 175.800 -0.170 0.000 1.082 59 F CA -0.928 56.999 58.000 -0.122 0.000 0.929 59 F CB 2.584 41.569 39.000 -0.024 0.000 1.254 59 F HN 0.476 nan 8.300 nan 0.000 0.455 60 V N -1.175 118.706 119.914 -0.055 0.000 2.709 60 V HA 0.908 5.029 4.120 0.001 0.000 0.308 60 V C -0.880 175.096 176.094 -0.196 0.000 1.062 60 V CA -0.488 61.687 62.300 -0.209 0.000 0.901 60 V CB 1.533 33.082 31.823 -0.457 0.000 1.003 60 V HN 0.756 nan 8.190 nan 0.000 0.425 61 T N 4.205 118.625 114.554 -0.223 0.000 2.848 61 T HA 0.675 5.026 4.350 0.001 0.000 0.285 61 T C -1.058 173.520 174.700 -0.203 0.000 0.995 61 T CA -0.160 61.861 62.100 -0.131 0.000 0.970 61 T CB 1.163 70.007 68.868 -0.039 0.000 0.976 61 T HN 0.656 nan 8.240 nan 0.000 0.441 62 Y N 0.455 120.776 120.300 0.035 0.000 2.458 62 Y HA 0.544 5.094 4.550 0.001 0.000 0.322 62 Y C 1.588 177.513 175.900 0.041 0.000 1.259 62 Y CA -1.003 57.127 58.100 0.049 0.000 1.302 62 Y CB 0.823 39.320 38.460 0.062 0.000 1.314 62 Y HN 0.741 nan 8.280 nan 0.000 0.509 63 A N 0.081 123.045 122.820 0.238 0.000 2.066 63 A HA 0.062 4.382 4.320 0.001 0.000 0.218 63 A C 0.710 178.363 177.584 0.116 0.000 1.157 63 A CA 1.633 53.752 52.037 0.136 0.000 0.670 63 A CB -0.743 18.325 19.000 0.112 0.000 0.804 63 A HN 0.699 nan 8.150 nan 0.000 0.453 64 T N -5.179 109.456 114.554 0.136 0.000 2.868 64 T HA 0.414 4.765 4.350 0.001 0.000 0.306 64 T C 0.741 175.487 174.700 0.077 0.000 1.224 64 T CA -0.014 62.136 62.100 0.084 0.000 1.012 64 T CB 1.312 70.211 68.868 0.053 0.000 1.221 64 T HN 0.690 nan 8.240 nan 0.000 0.499 65 V N -0.728 119.218 119.914 0.054 0.000 2.667 65 V HA 0.004 4.124 4.120 0.001 0.000 0.252 65 V C 2.232 178.326 176.094 0.001 0.000 1.065 65 V CA 1.931 64.256 62.300 0.042 0.000 1.083 65 V CB -1.120 30.729 31.823 0.042 0.000 0.692 65 V HN 1.036 nan 8.190 nan 0.000 0.468 66 E N 0.898 121.094 120.200 -0.006 0.000 2.118 66 E HA -0.279 4.072 4.350 0.001 0.000 0.195 66 E C 2.183 178.739 176.600 -0.073 0.000 0.992 66 E CA 1.931 58.315 56.400 -0.026 0.000 0.804 66 E CB -0.157 29.536 29.700 -0.011 0.000 0.741 66 E HN 0.829 nan 8.360 nan 0.000 0.458 67 E N -0.170 119.962 120.200 -0.114 0.000 2.150 67 E HA -0.139 4.212 4.350 0.001 0.000 0.193 67 E C 2.191 178.467 176.600 -0.540 0.000 0.985 67 E CA 1.056 57.271 56.400 -0.308 0.000 0.814 67 E CB 0.171 29.675 29.700 -0.326 0.000 0.752 67 E HN 0.156 nan 8.360 nan 0.000 0.466 68 V N 2.081 121.817 119.914 -0.296 0.000 2.358 68 V HA -0.235 3.885 4.120 0.001 0.000 0.246 68 V C 1.713 177.737 176.094 -0.117 0.000 1.047 68 V CA 1.883 64.095 62.300 -0.146 0.000 1.035 68 V CB -0.397 31.460 31.823 0.056 0.000 0.658 68 V HN 0.200 nan 8.190 nan 0.000 0.452 69 D N 0.434 120.785 120.400 -0.082 0.000 2.144 69 D HA -0.119 4.521 4.640 0.001 0.000 0.199 69 D C 2.223 178.477 176.300 -0.077 0.000 0.984 69 D CA 1.576 55.541 54.000 -0.058 0.000 0.834 69 D CB -0.231 40.547 40.800 -0.036 0.000 0.955 69 D HN 0.451 nan 8.370 nan 0.000 0.465 70 A N 1.266 124.029 122.820 -0.094 0.000 1.877 70 A HA -0.063 4.258 4.320 0.001 0.000 0.216 70 A C 2.363 179.834 177.584 -0.189 0.000 1.186 70 A CA 2.245 54.249 52.037 -0.054 0.000 0.620 70 A CB -0.747 18.277 19.000 0.040 0.000 0.822 70 A HN 0.236 nan 8.150 nan 0.000 0.443 71 A N -0.877 121.785 122.820 -0.264 0.000 1.883 71 A HA -0.158 4.163 4.320 0.001 0.000 0.217 71 A C 2.148 179.639 177.584 -0.156 0.000 1.186 71 A CA 2.126 53.941 52.037 -0.371 0.000 0.624 71 A CB -0.501 18.434 19.000 -0.108 0.000 0.822 71 A HN 0.420 nan 8.150 nan 0.000 0.444 72 M N 0.241 119.792 119.600 -0.081 0.000 2.296 72 M HA -0.060 4.421 4.480 0.001 0.000 0.265 72 M C 1.072 177.344 176.300 -0.045 0.000 1.064 72 M CA 0.960 56.248 55.300 -0.020 0.000 1.109 72 M CB -1.501 31.085 32.600 -0.025 0.000 1.396 72 M HN 0.362 nan 8.290 nan 0.000 0.430 73 N N 0.497 119.149 118.700 -0.081 0.000 2.515 73 N HA 0.047 4.787 4.740 0.001 0.000 0.185 73 N C 1.053 176.506 175.510 -0.096 0.000 1.109 73 N CA 0.669 53.678 53.050 -0.067 0.000 0.903 73 N CB 0.009 38.472 38.487 -0.039 0.000 0.969 73 N HN 0.295 nan 8.380 nan 0.000 0.450 74 A N 0.231 122.933 122.820 -0.198 0.000 2.423 74 A HA 0.195 4.516 4.320 0.001 0.000 0.246 74 A C 0.746 178.049 177.584 -0.468 0.000 1.278 74 A CA -0.324 51.520 52.037 -0.322 0.000 0.903 74 A CB 0.099 18.703 19.000 -0.660 0.000 0.997 74 A HN 0.056 nan 8.150 nan 0.000 0.510 75 R N 0.936 121.292 120.500 -0.238 0.000 2.694 75 R HA 0.368 4.708 4.340 0.001 0.000 0.268 75 R C -2.348 173.879 176.300 -0.122 0.000 1.061 75 R CA -1.153 54.853 56.100 -0.156 0.000 1.133 75 R CB -0.123 30.195 30.300 0.029 0.000 1.020 75 R HN 0.173 nan 8.270 nan 0.000 0.475 76 P HA 0.126 nan 4.420 nan 0.000 0.277 76 P C -1.053 176.169 177.300 -0.130 0.000 1.240 76 P CA -0.119 62.956 63.100 -0.042 0.000 0.798 76 P CB 0.705 32.406 31.700 0.003 0.000 0.979 77 H N 1.492 120.582 119.070 0.034 0.000 2.476 77 H HA 0.300 4.857 4.556 0.001 0.000 0.328 77 H C -0.185 175.099 175.328 -0.074 0.000 1.073 77 H CA -0.372 55.691 56.048 0.025 0.000 1.229 77 H CB 1.768 31.583 29.762 0.089 0.000 1.432 77 H HN 0.325 nan 8.280 nan 0.000 0.477 78 K N 3.515 123.900 120.400 -0.026 0.000 2.358 78 K HA 0.419 4.740 4.320 0.001 0.000 0.260 78 K C -1.446 174.973 176.600 -0.301 0.000 0.956 78 K CA -0.640 55.586 56.287 -0.102 0.000 0.834 78 K CB 1.007 33.490 32.500 -0.029 0.000 1.102 78 K HN 0.257 nan 8.250 nan 0.000 0.431 79 V N 4.259 123.992 119.914 -0.301 0.000 2.487 79 V HA 0.181 4.302 4.120 0.001 0.000 0.298 79 V C -0.540 175.440 176.094 -0.190 0.000 1.028 79 V CA -0.717 61.376 62.300 -0.346 0.000 0.860 79 V CB 1.597 33.196 31.823 -0.373 0.000 0.991 79 V HN 1.006 nan 8.190 nan 0.000 0.427 80 D N 4.187 124.499 120.400 -0.147 0.000 2.689 80 D HA -0.198 4.442 4.640 0.001 0.000 0.237 80 D C 1.341 177.562 176.300 -0.133 0.000 1.148 80 D CA 1.559 55.478 54.000 -0.135 0.000 0.656 80 D CB -0.937 39.757 40.800 -0.177 0.000 1.050 80 D HN 1.456 nan 8.370 nan 0.000 0.426 81 G N -0.279 108.465 108.800 -0.094 0.000 2.189 81 G HA2 -0.392 3.569 3.960 0.001 0.000 0.267 81 G HA3 -0.392 3.569 3.960 0.001 0.000 0.267 81 G C 0.392 175.254 174.900 -0.064 0.000 0.975 81 G CA 0.877 45.936 45.100 -0.068 0.000 0.644 81 G HN 0.625 nan 8.290 nan 0.000 0.537 82 R N 0.040 120.489 120.500 -0.086 0.000 2.514 82 R HA 0.627 4.968 4.340 0.001 0.000 0.301 82 R C -0.032 176.237 176.300 -0.053 0.000 0.962 82 R CA -0.652 55.410 56.100 -0.063 0.000 0.882 82 R CB 1.564 31.817 30.300 -0.078 0.000 1.143 82 R HN 0.218 nan 8.270 nan 0.000 0.452 83 V N 6.273 126.174 119.914 -0.022 0.000 2.470 83 V HA 0.183 4.304 4.120 0.001 0.000 0.276 83 V C 0.526 176.624 176.094 0.007 0.000 1.040 83 V CA -0.138 62.160 62.300 -0.003 0.000 1.008 83 V CB 0.632 32.463 31.823 0.014 0.000 0.990 83 V HN 0.659 nan 8.190 nan 0.000 0.477 84 V N 2.522 122.448 119.914 0.020 0.000 3.302 84 V HA 0.656 4.776 4.120 0.001 0.000 0.316 84 V C -0.075 176.059 176.094 0.067 0.000 1.111 84 V CA -0.805 61.512 62.300 0.028 0.000 1.029 84 V CB 1.804 33.638 31.823 0.018 0.000 1.170 84 V HN 0.852 nan 8.190 nan 0.000 0.452 85 E N 1.618 121.847 120.200 0.048 0.000 2.346 85 E HA 0.497 4.848 4.350 0.001 0.000 0.239 85 E C -2.835 173.810 176.600 0.076 0.000 0.943 85 E CA -2.159 54.287 56.400 0.077 0.000 0.751 85 E CB 1.673 31.414 29.700 0.069 0.000 1.241 85 E HN 0.649 nan 8.360 nan 0.000 0.423 86 P HA 0.191 nan 4.420 nan 0.000 0.276 86 P C -1.388 175.988 177.300 0.127 0.000 1.230 86 P CA -0.286 62.836 63.100 0.036 0.000 0.776 86 P CB 0.842 32.548 31.700 0.011 0.000 0.888 87 K N 1.980 122.467 120.400 0.144 0.000 2.527 87 K HA 0.429 4.750 4.320 0.001 0.000 0.260 87 K C -0.493 176.193 176.600 0.144 0.000 0.937 87 K CA -0.982 55.412 56.287 0.177 0.000 0.826 87 K CB 1.740 34.342 32.500 0.171 0.000 1.359 87 K HN 0.179 nan 8.250 nan 0.000 0.434 88 R N 0.981 121.554 120.500 0.121 0.000 2.585 88 R HA 0.086 4.427 4.340 0.001 0.000 0.275 88 R C -0.164 176.214 176.300 0.130 0.000 1.018 88 R CA -0.102 56.064 56.100 0.111 0.000 1.072 88 R CB 0.124 30.478 30.300 0.090 0.000 0.953 88 R HN 0.766 nan 8.270 nan 0.000 0.419 89 A N 3.795 126.718 122.820 0.172 0.000 2.444 89 A HA 0.228 4.549 4.320 0.001 0.000 0.273 89 A C 0.265 177.943 177.584 0.157 0.000 1.136 89 A CA -0.466 51.713 52.037 0.236 0.000 0.799 89 A CB 0.315 19.508 19.000 0.320 0.000 1.081 89 A HN 0.446 nan 8.150 nan 0.000 0.509 90 V N 4.073 124.068 119.914 0.135 0.000 2.498 90 V HA 0.269 4.390 4.120 0.001 0.000 0.279 90 V C 1.109 177.280 176.094 0.128 0.000 1.048 90 V CA 0.098 62.473 62.300 0.125 0.000 0.967 90 V CB 1.144 33.073 31.823 0.177 0.000 0.988 90 V HN 1.107 nan 8.190 nan 0.000 0.473 91 S N 5.370 121.118 115.700 0.080 0.000 2.576 91 S HA 0.124 4.595 4.470 0.001 0.000 0.272 91 S C 1.146 175.781 174.600 0.057 0.000 1.352 91 S CA -0.158 58.075 58.200 0.053 0.000 1.021 91 S CB 0.446 63.661 63.200 0.025 0.000 0.887 91 S HN 0.655 nan 8.310 nan 0.000 0.542 92 R N 0.911 121.434 120.500 0.039 0.000 2.105 92 R HA -0.142 4.199 4.340 0.001 0.000 0.239 92 R C 2.437 178.748 176.300 0.018 0.000 1.135 92 R CA 1.828 57.951 56.100 0.039 0.000 0.967 92 R CB -0.437 29.877 30.300 0.022 0.000 0.861 92 R HN 0.919 nan 8.270 nan 0.000 0.442 93 E N 0.881 121.085 120.200 0.006 0.000 2.017 93 E HA -0.214 4.136 4.350 0.001 0.000 0.193 93 E C 1.114 177.703 176.600 -0.019 0.000 0.997 93 E CA 1.625 58.021 56.400 -0.007 0.000 0.804 93 E CB 0.038 29.733 29.700 -0.009 0.000 0.757 93 E HN 0.219 nan 8.360 nan 0.000 0.448 94 D N 0.027 120.418 120.400 -0.015 0.000 2.264 94 D HA -0.059 4.582 4.640 0.001 0.000 0.208 94 D C 1.826 178.079 176.300 -0.079 0.000 0.966 94 D CA 0.528 54.508 54.000 -0.034 0.000 0.864 94 D CB -0.140 40.651 40.800 -0.014 0.000 0.933 94 D HN 0.026 nan 8.370 nan 0.000 0.499 95 S N 0.370 116.034 115.700 -0.060 0.000 2.547 95 S HA -0.116 4.354 4.470 0.001 0.000 0.235 95 S C 1.714 176.186 174.600 -0.214 0.000 0.980 95 S CA 0.541 58.637 58.200 -0.173 0.000 0.941 95 S CB 0.098 63.337 63.200 0.066 0.000 0.763 95 S HN 0.169 nan 8.310 nan 0.000 0.532 96 Q N 0.833 120.561 119.800 -0.120 0.000 2.269 96 Q HA 0.176 4.516 4.340 0.001 0.000 0.201 96 Q C 0.518 176.449 176.000 -0.115 0.000 0.946 96 Q CA 0.559 56.302 55.803 -0.099 0.000 0.877 96 Q CB 0.209 28.912 28.738 -0.058 0.000 0.963 96 Q HN 0.203 nan 8.270 nan 0.000 0.472 97 R N 1.292 121.719 120.500 -0.122 0.000 2.623 97 R HA 0.123 4.464 4.340 0.001 0.000 0.271 97 R C -2.256 173.962 176.300 -0.137 0.000 1.043 97 R CA -1.528 54.506 56.100 -0.111 0.000 1.083 97 R CB -0.782 29.462 30.300 -0.094 0.000 0.974 97 R HN 0.029 nan 8.270 nan 0.000 0.436 98 P HA 0.031 nan 4.420 nan 0.000 0.267 98 P C 0.484 177.717 177.300 -0.112 0.000 1.205 98 P CA 0.685 63.721 63.100 -0.108 0.000 0.765 98 P CB 0.537 32.185 31.700 -0.087 0.000 0.828 99 G N 3.076 111.805 108.800 -0.119 0.000 2.155 99 G HA2 -0.336 3.625 3.960 0.001 0.000 0.257 99 G HA3 -0.336 3.625 3.960 0.001 0.000 0.257 99 G C 1.167 175.993 174.900 -0.122 0.000 0.983 99 G CA 0.383 45.422 45.100 -0.101 0.000 0.676 99 G HN 0.659 nan 8.290 nan 0.000 0.528 100 A N -0.537 122.156 122.820 -0.211 0.000 1.978 100 A HA 0.005 4.326 4.320 0.001 0.000 0.220 100 A C 1.635 179.122 177.584 -0.162 0.000 1.170 100 A CA 2.045 53.939 52.037 -0.238 0.000 0.636 100 A CB -0.424 18.342 19.000 -0.390 0.000 0.810 100 A HN 0.824 nan 8.150 nan 0.000 0.448 101 H N -1.533 117.464 119.070 -0.122 0.000 2.549 101 H HA 0.391 4.948 4.556 0.001 0.000 0.279 101 H C -0.197 175.040 175.328 -0.151 0.000 1.018 101 H CA -0.801 55.142 56.048 -0.175 0.000 1.175 101 H CB 0.151 29.765 29.762 -0.247 0.000 1.485 101 H HN 0.296 nan 8.280 nan 0.000 0.543 102 L N 1.398 122.614 121.223 -0.012 0.000 2.461 102 L HA 0.047 4.387 4.340 0.001 0.000 0.272 102 L C 0.399 177.239 176.870 -0.049 0.000 1.197 102 L CA 0.182 55.001 54.840 -0.035 0.000 0.836 102 L CB 0.748 42.788 42.059 -0.032 0.000 1.105 102 L HN 0.121 nan 8.230 nan 0.000 0.477 103 T N 3.180 117.687 114.554 -0.079 0.000 2.875 103 T HA 0.413 4.764 4.350 0.001 0.000 0.307 103 T C -0.152 174.524 174.700 -0.040 0.000 1.013 103 T CA -0.408 61.613 62.100 -0.131 0.000 0.970 103 T CB 0.225 68.960 68.868 -0.221 0.000 0.986 103 T HN 0.405 nan 8.240 nan 0.000 0.536 104 V N 1.346 121.272 119.914 0.020 0.000 2.962 104 V HA 0.638 4.758 4.120 0.001 0.000 0.313 104 V C 0.186 176.346 176.094 0.110 0.000 1.099 104 V CA -1.144 61.188 62.300 0.054 0.000 0.971 104 V CB 2.440 34.288 31.823 0.042 0.000 1.028 104 V HN 0.562 nan 8.190 nan 0.000 0.430 105 K N 0.682 121.150 120.400 0.115 0.000 2.358 105 K HA 0.332 4.652 4.320 0.001 0.000 0.200 105 K C 0.300 177.020 176.600 0.199 0.000 1.030 105 K CA -0.096 56.289 56.287 0.164 0.000 1.097 105 K CB 0.636 33.222 32.500 0.144 0.000 0.862 105 K HN 0.681 nan 8.250 nan 0.000 0.534 106 K N 2.098 122.583 120.400 0.142 0.000 2.259 106 K HA 0.392 4.712 4.320 0.001 0.000 0.252 106 K C -0.980 175.728 176.600 0.180 0.000 0.936 106 K CA -0.683 55.692 56.287 0.146 0.000 0.810 106 K CB 1.204 33.748 32.500 0.075 0.000 1.143 106 K HN 0.022 nan 8.250 nan 0.000 0.427 107 I N 0.143 120.832 120.570 0.198 0.000 2.646 107 I HA 0.509 4.680 4.170 0.001 0.000 0.299 107 I C -0.983 175.293 176.117 0.266 0.000 1.036 107 I CA -1.159 60.250 61.300 0.181 0.000 1.074 107 I CB 1.549 39.571 38.000 0.037 0.000 1.258 107 I HN 0.512 nan 8.210 nan 0.000 0.430 108 F N 5.598 125.607 119.950 0.099 0.000 2.408 108 F HA 0.686 5.213 4.527 0.001 0.000 0.344 108 F C -0.894 174.861 175.800 -0.074 0.000 1.112 108 F CA -0.498 57.472 58.000 -0.050 0.000 1.096 108 F CB 1.441 40.431 39.000 -0.016 0.000 1.129 108 F HN 0.251 nan 8.300 nan 0.000 0.486 109 V N 6.413 125.866 119.914 -0.769 0.000 2.349 109 V HA 0.575 4.695 4.120 0.001 0.000 0.284 109 V C 0.294 175.955 176.094 -0.723 0.000 1.014 109 V CA -0.552 61.474 62.300 -0.457 0.000 0.826 109 V CB 0.812 32.541 31.823 -0.156 0.000 1.009 109 V HN 1.016 nan 8.190 nan 0.000 0.431 110 G N 1.983 110.448 108.800 -0.559 0.000 2.417 110 G HA2 0.589 4.550 3.960 0.001 0.000 0.334 110 G HA3 0.589 4.550 3.960 0.001 0.000 0.334 110 G C 0.630 175.497 174.900 -0.054 0.000 1.150 110 G CA -0.202 44.708 45.100 -0.316 0.000 0.923 110 G HN 1.607 nan 8.290 nan 0.000 0.485 111 G N -0.192 108.608 108.800 -0.000 0.000 2.204 111 G HA2 -0.152 3.809 3.960 0.001 0.000 0.244 111 G HA3 -0.152 3.809 3.960 0.001 0.000 0.244 111 G C 0.211 175.104 174.900 -0.012 0.000 1.062 111 G CA 0.281 45.388 45.100 0.012 0.000 0.798 111 G HN 1.505 nan 8.290 nan 0.000 0.496 112 I N -2.467 118.086 120.570 -0.027 0.000 2.428 112 I HA 0.631 4.802 4.170 0.001 0.000 0.296 112 I C 0.657 176.752 176.117 -0.037 0.000 0.985 112 I CA -1.343 59.934 61.300 -0.038 0.000 1.260 112 I CB 1.037 39.006 38.000 -0.052 0.000 1.389 112 I HN -0.086 nan 8.210 nan 0.000 0.484 113 K N 3.893 124.269 120.400 -0.040 0.000 2.380 113 K HA 0.036 4.357 4.320 0.001 0.000 0.267 113 K C 0.854 177.434 176.600 -0.034 0.000 0.990 113 K CA -0.374 55.890 56.287 -0.039 0.000 0.946 113 K CB 0.712 33.192 32.500 -0.032 0.000 0.937 113 K HN 0.605 nan 8.250 nan 0.000 0.491 114 E N 1.785 121.971 120.200 -0.025 0.000 2.097 114 E HA -0.217 4.133 4.350 0.001 0.000 0.196 114 E C 0.959 177.557 176.600 -0.003 0.000 1.000 114 E CA 1.528 57.918 56.400 -0.017 0.000 0.804 114 E CB -0.153 29.541 29.700 -0.010 0.000 0.740 114 E HN 0.663 nan 8.360 nan 0.000 0.454 115 D N 0.760 121.162 120.400 0.004 0.000 2.413 115 D HA -0.028 4.612 4.640 0.001 0.000 0.237 115 D C -0.291 176.047 176.300 0.063 0.000 1.171 115 D CA -0.002 54.020 54.000 0.037 0.000 0.839 115 D CB -0.518 40.308 40.800 0.043 0.000 0.950 115 D HN -0.242 nan 8.370 nan 0.000 0.499 116 T N 0.952 115.524 114.554 0.031 0.000 2.832 116 T HA 0.271 4.621 4.350 0.001 0.000 0.296 116 T C 0.129 174.924 174.700 0.157 0.000 0.968 116 T CA -0.307 61.840 62.100 0.079 0.000 1.107 116 T CB 1.466 70.329 68.868 -0.009 0.000 0.916 116 T HN 0.149 nan 8.240 nan 0.000 0.517 117 E N 1.757 122.125 120.200 0.281 0.000 2.299 117 E HA 0.256 4.607 4.350 0.001 0.000 0.265 117 E C 0.692 177.230 176.600 -0.103 0.000 0.911 117 E CA -0.848 55.566 56.400 0.023 0.000 0.789 117 E CB 1.779 31.506 29.700 0.044 0.000 1.246 117 E HN 0.590 nan 8.360 nan 0.000 0.427 118 E N 0.934 121.128 120.200 -0.009 0.000 2.114 118 E HA -0.291 4.059 4.350 0.001 0.000 0.199 118 E C 1.841 178.438 176.600 -0.006 0.000 1.008 118 E CA 1.772 58.179 56.400 0.012 0.000 0.810 118 E CB -0.302 29.422 29.700 0.040 0.000 0.739 118 E HN 0.572 nan 8.360 nan 0.000 0.456 119 H N 0.085 119.111 119.070 -0.074 0.000 2.422 119 H HA -0.127 4.429 4.556 0.001 0.000 0.298 119 H C 1.688 177.000 175.328 -0.028 0.000 1.098 119 H CA 1.418 57.418 56.048 -0.080 0.000 1.315 119 H CB -0.535 29.134 29.762 -0.155 0.000 1.382 119 H HN 0.306 nan 8.280 nan 0.000 0.523 120 H N 1.077 119.842 119.070 -0.507 0.000 2.353 120 H HA -0.017 4.540 4.556 0.001 0.000 0.300 120 H C 2.786 178.093 175.328 -0.035 0.000 1.090 120 H CA 1.251 57.135 56.048 -0.274 0.000 1.327 120 H CB -0.098 29.482 29.762 -0.304 0.000 1.383 120 H HN 0.328 nan 8.280 nan 0.000 0.508 121 L N 0.184 121.501 121.223 0.156 0.000 2.056 121 L HA -0.152 4.188 4.340 0.001 0.000 0.207 121 L C 2.843 179.917 176.870 0.339 0.000 1.078 121 L CA 1.075 56.094 54.840 0.298 0.000 0.749 121 L CB -0.279 41.955 42.059 0.292 0.000 0.901 121 L HN 0.127 nan 8.230 nan 0.000 0.433 122 R N -0.094 120.535 120.500 0.214 0.000 2.081 122 R HA -0.159 4.182 4.340 0.001 0.000 0.235 122 R C 1.836 178.239 176.300 0.172 0.000 1.131 122 R CA 1.493 57.708 56.100 0.192 0.000 0.960 122 R CB -0.366 30.010 30.300 0.125 0.000 0.856 122 R HN 0.292 nan 8.270 nan 0.000 0.436 123 D N -0.741 119.750 120.400 0.151 0.000 2.265 123 D HA -0.182 4.459 4.640 0.001 0.000 0.208 123 D C 1.265 177.641 176.300 0.126 0.000 0.977 123 D CA 1.112 55.189 54.000 0.128 0.000 0.871 123 D CB 0.011 40.895 40.800 0.139 0.000 0.925 123 D HN 0.268 nan 8.370 nan 0.000 0.485 124 Y N -1.024 119.279 120.300 0.006 0.000 2.422 124 Y HA 0.084 4.635 4.550 0.001 0.000 0.291 124 Y C 1.578 177.483 175.900 0.008 0.000 1.144 124 Y CA 0.633 58.678 58.100 -0.093 0.000 1.208 124 Y CB -0.200 38.061 38.460 -0.332 0.000 1.195 124 Y HN -0.200 nan 8.280 nan 0.000 0.535 125 F N 1.134 121.190 119.950 0.177 0.000 2.367 125 F HA 0.010 4.538 4.527 0.001 0.000 0.298 125 F C 2.145 178.138 175.800 0.321 0.000 1.094 125 F CA 1.165 59.332 58.000 0.278 0.000 1.409 125 F CB -0.523 38.700 39.000 0.372 0.000 1.064 125 F HN 0.084 nan 8.300 nan 0.000 0.528 126 E N 0.110 120.511 120.200 0.334 0.000 2.209 126 E HA -0.273 4.078 4.350 0.001 0.000 0.196 126 E C 1.911 178.602 176.600 0.150 0.000 0.993 126 E CA 1.170 57.713 56.400 0.238 0.000 0.819 126 E CB -0.341 29.441 29.700 0.135 0.000 0.745 126 E HN 0.574 nan 8.360 nan 0.000 0.477 127 Q N -0.628 119.179 119.800 0.012 0.000 2.364 127 Q HA -0.159 4.181 4.340 0.001 0.000 0.209 127 Q C 1.077 176.940 176.000 -0.228 0.000 0.977 127 Q CA 1.073 56.773 55.803 -0.171 0.000 0.885 127 Q CB -0.005 28.508 28.738 -0.374 0.000 0.941 127 Q HN 0.459 nan 8.270 nan 0.000 0.464 128 Y N -1.013 119.296 120.300 0.014 0.000 2.500 128 Y HA 0.261 4.811 4.550 0.001 0.000 0.270 128 Y C 1.102 176.978 175.900 -0.040 0.000 1.134 128 Y CA 0.318 58.391 58.100 -0.044 0.000 1.293 128 Y CB 1.086 39.474 38.460 -0.120 0.000 1.063 128 Y HN 0.057 nan 8.280 nan 0.000 0.534 129 G N -0.182 108.768 108.800 0.250 0.000 2.336 129 G HA2 0.145 4.106 3.960 0.001 0.000 0.300 129 G HA3 0.145 4.106 3.960 0.001 0.000 0.300 129 G C -1.836 173.278 174.900 0.356 0.000 1.375 129 G CA -1.431 43.812 45.100 0.240 0.000 0.885 129 G HN -0.121 nan 8.290 nan 0.000 0.599 130 K N 0.538 121.086 120.400 0.246 0.000 2.436 130 K HA 0.382 4.702 4.320 0.001 0.000 0.282 130 K C 0.293 176.988 176.600 0.159 0.000 1.044 130 K CA 0.012 56.400 56.287 0.169 0.000 1.028 130 K CB -0.166 32.397 32.500 0.105 0.000 0.919 130 K HN 0.366 nan 8.250 nan 0.000 0.474 131 I N 5.192 125.772 120.570 0.017 0.000 2.342 131 I HA 0.082 4.253 4.170 0.001 0.000 0.291 131 I C 1.078 177.117 176.117 -0.129 0.000 1.010 131 I CA -0.358 60.809 61.300 -0.221 0.000 1.308 131 I CB 1.486 39.339 38.000 -0.246 0.000 1.400 131 I HN 0.723 nan 8.210 nan 0.000 0.488 132 E N 4.722 124.829 120.200 -0.154 0.000 2.162 132 E HA 0.164 4.515 4.350 0.001 0.000 0.193 132 E C -0.118 176.431 176.600 -0.086 0.000 0.953 132 E CA 0.865 57.217 56.400 -0.080 0.000 0.849 132 E CB 0.660 30.333 29.700 -0.045 0.000 0.810 132 E HN 0.379 nan 8.360 nan 0.000 0.470 133 V N 1.428 121.267 119.914 -0.126 0.000 2.888 133 V HA 0.445 4.566 4.120 0.001 0.000 0.309 133 V C -0.509 175.519 176.094 -0.111 0.000 1.114 133 V CA -0.682 61.564 62.300 -0.091 0.000 0.940 133 V CB 2.631 34.418 31.823 -0.059 0.000 1.021 133 V HN -0.007 nan 8.190 nan 0.000 0.426 134 I N 2.701 123.233 120.570 -0.064 0.000 2.499 134 I HA 0.544 4.715 4.170 0.001 0.000 0.288 134 I C -0.738 175.375 176.117 -0.005 0.000 1.048 134 I CA -0.370 60.901 61.300 -0.048 0.000 1.062 134 I CB 2.318 40.295 38.000 -0.039 0.000 1.238 134 I HN 0.685 nan 8.210 nan 0.000 0.426 135 E N 7.154 127.370 120.200 0.027 0.000 2.316 135 E HA 0.445 4.796 4.350 0.001 0.000 0.254 135 E C -1.025 175.572 176.600 -0.006 0.000 0.902 135 E CA -0.409 56.018 56.400 0.045 0.000 0.801 135 E CB 2.325 32.103 29.700 0.130 0.000 1.270 135 E HN 0.456 nan 8.360 nan 0.000 0.414 136 I N 4.053 124.589 120.570 -0.057 0.000 2.322 136 I HA 0.153 4.324 4.170 0.001 0.000 0.292 136 I C 0.110 176.114 176.117 -0.189 0.000 1.060 136 I CA -0.541 60.678 61.300 -0.136 0.000 1.309 136 I CB 0.371 38.317 38.000 -0.090 0.000 1.415 136 I HN 0.359 nan 8.210 nan 0.000 0.492 137 M N 5.852 125.223 119.600 -0.382 0.000 2.238 137 M HA 0.264 4.745 4.480 0.001 0.000 0.347 137 M C 0.338 176.435 176.300 -0.338 0.000 1.173 137 M CA 0.026 55.065 55.300 -0.435 0.000 1.147 137 M CB 0.386 32.428 32.600 -0.929 0.000 1.547 137 M HN 0.596 nan 8.290 nan 0.000 0.455 138 T N -2.024 112.423 114.554 -0.178 0.000 2.901 138 T HA 0.401 4.752 4.350 0.001 0.000 0.293 138 T C -0.706 173.969 174.700 -0.042 0.000 1.084 138 T CA -1.081 60.959 62.100 -0.101 0.000 1.008 138 T CB 2.236 71.068 68.868 -0.060 0.000 1.170 138 T HN 0.610 nan 8.240 nan 0.000 0.509 139 D N 0.665 121.058 120.400 -0.012 0.000 2.343 139 D HA 0.081 4.722 4.640 0.001 0.000 0.255 139 D C 1.560 177.868 176.300 0.014 0.000 1.187 139 D CA -0.505 53.507 54.000 0.019 0.000 0.875 139 D CB 0.989 41.805 40.800 0.027 0.000 1.136 139 D HN 0.678 nan 8.370 nan 0.000 0.469 140 R N 2.757 123.270 120.500 0.023 0.000 2.159 140 R HA -0.103 4.237 4.340 0.001 0.000 0.237 140 R C 1.744 178.053 176.300 0.015 0.000 1.131 140 R CA 1.226 57.337 56.100 0.018 0.000 0.982 140 R CB -0.412 29.902 30.300 0.024 0.000 0.868 140 R HN 0.410 nan 8.270 nan 0.000 0.453 141 G N 1.124 109.934 108.800 0.018 0.000 2.408 141 G HA2 -0.209 3.752 3.960 0.001 0.000 0.213 141 G HA3 -0.209 3.752 3.960 0.001 0.000 0.213 141 G C 1.572 176.479 174.900 0.011 0.000 1.177 141 G CA 0.539 45.648 45.100 0.015 0.000 0.802 141 G HN 0.461 nan 8.290 nan 0.000 0.533 142 S N -0.727 114.980 115.700 0.012 0.000 2.486 142 S HA 0.346 4.817 4.470 0.001 0.000 0.220 142 S C 1.928 176.531 174.600 0.005 0.000 1.011 142 S CA 1.138 59.343 58.200 0.009 0.000 0.921 142 S CB 0.050 63.257 63.200 0.011 0.000 0.785 142 S HN 1.570 nan 8.310 nan 0.000 0.517 143 G N 1.505 110.307 108.800 0.003 0.000 2.148 143 G HA2 -0.225 3.735 3.960 0.001 0.000 0.254 143 G HA3 -0.225 3.735 3.960 0.001 0.000 0.254 143 G C -0.052 174.843 174.900 -0.008 0.000 0.981 143 G CA 0.177 45.275 45.100 -0.003 0.000 0.670 143 G HN 0.507 nan 8.290 nan 0.000 0.528 144 K N 0.178 120.576 120.400 -0.004 0.000 2.270 144 K HA 0.361 4.682 4.320 0.001 0.000 0.276 144 K C 0.496 177.083 176.600 -0.021 0.000 1.023 144 K CA -0.515 55.768 56.287 -0.006 0.000 0.955 144 K CB 0.956 33.459 32.500 0.004 0.000 0.975 144 K HN 0.074 nan 8.250 nan 0.000 0.471 145 K N 1.889 122.272 120.400 -0.029 0.000 2.368 145 K HA 0.032 4.353 4.320 0.001 0.000 0.282 145 K C 0.982 177.552 176.600 -0.050 0.000 1.035 145 K CA 0.390 56.643 56.287 -0.057 0.000 0.973 145 K CB 0.462 32.933 32.500 -0.048 0.000 0.957 145 K HN 0.384 nan 8.250 nan 0.000 0.474 146 R N 1.675 122.113 120.500 -0.104 0.000 2.334 146 R HA 0.134 4.474 4.340 0.001 0.000 0.216 146 R C 0.544 176.883 176.300 0.065 0.000 0.905 146 R CA 0.496 56.587 56.100 -0.014 0.000 1.064 146 R CB 0.427 30.724 30.300 -0.005 0.000 1.046 146 R HN 0.949 nan 8.270 nan 0.000 0.508 147 G N 1.729 110.506 108.800 -0.039 0.000 2.137 147 G HA2 -0.283 3.678 3.960 0.001 0.000 0.237 147 G HA3 -0.283 3.678 3.960 0.001 0.000 0.237 147 G C -0.126 174.815 174.900 0.067 0.000 1.002 147 G CA 0.476 45.588 45.100 0.020 0.000 0.702 147 G HN 0.415 nan 8.290 nan 0.000 0.515 148 F N -2.166 117.680 119.950 -0.174 0.000 2.668 148 F HA 0.900 5.428 4.527 0.001 0.000 0.309 148 F C -0.364 175.199 175.800 -0.395 0.000 1.117 148 F CA -1.118 56.657 58.000 -0.376 0.000 0.951 148 F CB 0.895 39.604 39.000 -0.485 0.000 1.323 148 F HN 0.873 nan 8.300 nan 0.000 0.451 149 A N 1.264 123.840 122.820 -0.406 0.000 2.569 149 A HA 0.887 5.208 4.320 0.001 0.000 0.290 149 A C -2.323 174.962 177.584 -0.498 0.000 1.136 149 A CA -0.756 51.052 52.037 -0.381 0.000 0.710 149 A CB 1.414 20.295 19.000 -0.197 0.000 1.303 149 A HN 0.691 nan 8.150 nan 0.000 0.413 150 F N -0.189 119.738 119.950 -0.038 0.000 2.540 150 F HA 0.624 5.151 4.527 0.001 0.000 0.317 150 F C -0.231 175.498 175.800 -0.119 0.000 1.104 150 F CA -0.623 57.361 58.000 -0.027 0.000 0.913 150 F CB 2.550 41.577 39.000 0.044 0.000 1.170 150 F HN 0.285 nan 8.300 nan 0.000 0.450 151 V N 2.203 122.121 119.914 0.007 0.000 2.577 151 V HA 0.507 4.628 4.120 0.001 0.000 0.303 151 V C -0.556 175.398 176.094 -0.234 0.000 1.042 151 V CA -0.681 61.476 62.300 -0.238 0.000 0.872 151 V CB 2.060 33.556 31.823 -0.545 0.000 0.998 151 V HN 0.784 nan 8.190 nan 0.000 0.423 152 T N 5.519 119.906 114.554 -0.277 0.000 2.794 152 T HA 0.715 5.066 4.350 0.001 0.000 0.280 152 T C -0.583 173.924 174.700 -0.322 0.000 0.987 152 T CA -0.079 61.922 62.100 -0.165 0.000 0.993 152 T CB 0.814 69.638 68.868 -0.072 0.000 0.939 152 T HN 0.278 nan 8.240 nan 0.000 0.449 153 F N 0.847 120.787 119.950 -0.017 0.000 2.518 153 F HA 0.401 4.929 4.527 0.001 0.000 0.338 153 F C 1.511 177.315 175.800 0.007 0.000 1.065 153 F CA -1.121 56.877 58.000 -0.003 0.000 1.012 153 F CB 0.899 39.897 39.000 -0.003 0.000 1.297 153 F HN 0.474 nan 8.300 nan 0.000 0.489 154 D N -0.794 119.739 120.400 0.222 0.000 2.346 154 D HA -0.020 4.620 4.640 0.001 0.000 0.206 154 D C -0.695 175.668 176.300 0.106 0.000 1.001 154 D CA 0.706 54.780 54.000 0.122 0.000 0.871 154 D CB 0.160 41.015 40.800 0.091 0.000 0.943 154 D HN 0.340 nan 8.370 nan 0.000 0.518 155 D N -1.509 118.958 120.400 0.111 0.000 2.757 155 D HA 0.063 4.703 4.640 0.001 0.000 0.249 155 D C 0.871 177.144 176.300 -0.044 0.000 1.168 155 D CA -0.565 53.435 54.000 0.000 0.000 0.870 155 D CB 0.914 41.675 40.800 -0.064 0.000 1.411 155 D HN 0.162 nan 8.370 nan 0.000 0.525 156 H N 1.954 121.043 119.070 0.033 0.000 2.457 156 H HA -0.070 4.487 4.556 0.001 0.000 0.297 156 H C 1.039 176.350 175.328 -0.028 0.000 1.092 156 H CA 1.868 57.922 56.048 0.010 0.000 1.309 156 H CB 0.064 29.836 29.762 0.017 0.000 1.382 156 H HN 0.353 nan 8.280 nan 0.000 0.535 157 D N 0.158 120.173 120.400 -0.642 0.000 2.219 157 D HA -0.123 4.518 4.640 0.001 0.000 0.205 157 D C 1.909 178.096 176.300 -0.187 0.000 0.970 157 D CA 1.274 55.076 54.000 -0.330 0.000 0.851 157 D CB -0.111 40.486 40.800 -0.337 0.000 0.943 157 D HN 0.424 nan 8.370 nan 0.000 0.488 158 S N -0.979 114.573 115.700 -0.247 0.000 2.356 158 S HA -0.131 4.340 4.470 0.001 0.000 0.223 158 S C 2.158 176.457 174.600 -0.503 0.000 1.032 158 S CA 0.963 58.934 58.200 -0.381 0.000 1.005 158 S CB -0.268 62.559 63.200 -0.621 0.000 0.867 158 S HN 0.173 nan 8.310 nan 0.000 0.449 159 V N 2.592 122.259 119.914 -0.412 0.000 2.295 159 V HA -0.178 3.942 4.120 0.001 0.000 0.246 159 V C 2.058 178.070 176.094 -0.136 0.000 1.049 159 V CA 1.804 63.943 62.300 -0.268 0.000 1.024 159 V CB -0.715 31.069 31.823 -0.064 0.000 0.648 159 V HN 0.402 nan 8.190 nan 0.000 0.447 160 D N 0.021 120.392 120.400 -0.047 0.000 2.117 160 D HA -0.155 4.486 4.640 0.001 0.000 0.197 160 D C 2.206 178.507 176.300 0.001 0.000 0.987 160 D CA 1.130 55.138 54.000 0.013 0.000 0.829 160 D CB -0.236 40.613 40.800 0.082 0.000 0.961 160 D HN 0.412 nan 8.370 nan 0.000 0.460 161 K N 0.174 120.562 120.400 -0.018 0.000 2.147 161 K HA -0.070 4.251 4.320 0.001 0.000 0.205 161 K C 2.240 178.858 176.600 0.030 0.000 1.049 161 K CA 0.602 56.920 56.287 0.051 0.000 0.936 161 K CB 0.053 32.630 32.500 0.129 0.000 0.722 161 K HN 0.194 nan 8.250 nan 0.000 0.446 162 I N 0.445 120.912 120.570 -0.173 0.000 2.206 162 I HA -0.213 3.957 4.170 0.001 0.000 0.239 162 I C 2.240 178.372 176.117 0.025 0.000 1.078 162 I CA 0.804 61.941 61.300 -0.271 0.000 1.367 162 I CB -0.384 37.314 38.000 -0.504 0.000 1.078 162 I HN -0.036 nan 8.210 nan 0.000 0.413 163 V N 0.638 120.550 119.914 -0.003 0.000 2.867 163 V HA -0.177 3.943 4.120 0.001 0.000 0.260 163 V C 2.094 178.245 176.094 0.094 0.000 1.099 163 V CA 1.620 63.963 62.300 0.072 0.000 1.122 163 V CB -1.254 30.590 31.823 0.036 0.000 0.708 163 V HN 0.563 nan 8.190 nan 0.000 0.490 164 I N -2.806 117.813 120.570 0.082 0.000 3.428 164 I HA 0.152 4.322 4.170 0.001 0.000 0.286 164 I C 1.050 177.207 176.117 0.066 0.000 1.287 164 I CA 0.296 61.637 61.300 0.069 0.000 1.396 164 I CB -0.335 37.707 38.000 0.070 0.000 1.062 164 I HN 0.272 nan 8.210 nan 0.000 0.471 165 Q N 2.149 122.015 119.800 0.110 0.000 2.227 165 Q HA 0.198 4.539 4.340 0.001 0.000 0.245 165 Q C 0.494 176.439 176.000 -0.091 0.000 0.926 165 Q CA -0.082 55.746 55.803 0.042 0.000 0.895 165 Q CB 2.458 31.274 28.738 0.129 0.000 1.230 165 Q HN 0.276 nan 8.270 nan 0.000 0.450 166 K N 0.822 121.059 120.400 -0.271 0.000 2.128 166 K HA 0.014 4.335 4.320 0.001 0.000 0.202 166 K C -0.292 175.896 176.600 -0.687 0.000 1.050 166 K CA 0.886 56.868 56.287 -0.508 0.000 0.966 166 K CB 0.445 32.487 32.500 -0.764 0.000 0.759 166 K HN 0.368 nan 8.250 nan 0.000 0.454 167 Y N -0.077 120.015 120.300 -0.346 0.000 2.509 167 Y HA 0.391 4.942 4.550 0.001 0.000 0.341 167 Y C -0.419 175.040 175.900 -0.736 0.000 1.038 167 Y CA -1.038 56.832 58.100 -0.384 0.000 1.089 167 Y CB 1.624 39.978 38.460 -0.176 0.000 1.241 167 Y HN -0.003 nan 8.280 nan 0.000 0.468 168 H N 0.500 119.601 119.070 0.051 0.000 3.017 168 H HA 0.298 4.854 4.556 0.001 0.000 0.340 168 H C -1.249 173.762 175.328 -0.527 0.000 1.014 168 H CA -0.795 55.035 56.048 -0.362 0.000 1.341 168 H CB 1.830 31.407 29.762 -0.309 0.000 1.739 168 H HN 0.516 nan 8.280 nan 0.000 0.506 169 T N 3.492 117.661 114.554 -0.643 0.000 2.753 169 T HA 0.387 4.738 4.350 0.001 0.000 0.297 169 T C 0.328 174.747 174.700 -0.467 0.000 0.981 169 T CA -0.537 61.323 62.100 -0.400 0.000 0.956 169 T CB 0.768 69.510 68.868 -0.209 0.000 0.936 169 T HN 0.182 nan 8.240 nan 0.000 0.463 170 V N 4.118 123.846 119.914 -0.310 0.000 2.588 170 V HA 0.461 4.582 4.120 0.001 0.000 0.304 170 V C 0.516 176.499 176.094 -0.185 0.000 1.042 170 V CA -1.059 61.114 62.300 -0.212 0.000 0.877 170 V CB 1.533 33.261 31.823 -0.157 0.000 0.996 170 V HN 0.963 nan 8.190 nan 0.000 0.425 171 N N 3.555 122.117 118.700 -0.230 0.000 2.714 171 N HA -0.207 4.533 4.740 0.001 0.000 0.253 171 N C 1.083 176.412 175.510 -0.301 0.000 1.024 171 N CA 1.857 54.640 53.050 -0.445 0.000 0.726 171 N CB -1.016 37.094 38.487 -0.629 0.000 0.908 171 N HN 1.677 nan 8.380 nan 0.000 0.542 172 G N -1.312 107.316 108.800 -0.286 0.000 2.284 172 G HA2 -0.321 3.639 3.960 0.001 0.000 0.261 172 G HA3 -0.321 3.639 3.960 0.001 0.000 0.261 172 G C -0.045 174.432 174.900 -0.706 0.000 0.997 172 G CA 0.871 45.698 45.100 -0.455 0.000 0.621 172 G HN 0.781 nan 8.290 nan 0.000 0.534 173 H N -0.052 118.943 119.070 -0.125 0.000 2.865 173 H HA 0.360 4.916 4.556 0.001 0.000 0.372 173 H C 0.046 175.302 175.328 -0.121 0.000 1.173 173 H CA -0.649 55.333 56.048 -0.111 0.000 1.147 173 H CB 1.018 30.725 29.762 -0.092 0.000 1.805 173 H HN 0.248 nan 8.280 nan 0.000 0.553 174 N N 0.937 119.655 118.700 0.029 0.000 2.441 174 N HA 0.058 4.799 4.740 0.001 0.000 0.251 174 N C -0.441 175.085 175.510 0.026 0.000 1.242 174 N CA 0.403 53.450 53.050 -0.004 0.000 0.898 174 N CB 0.623 39.114 38.487 0.008 0.000 1.100 174 N HN 0.609 nan 8.380 nan 0.000 0.443 175 C N 0.653 119.977 119.300 0.040 0.000 3.090 175 C HA 0.513 4.974 4.460 0.001 0.000 0.305 175 C C -0.206 174.869 174.990 0.141 0.000 1.292 175 C CA -1.107 57.947 59.018 0.059 0.000 1.482 175 C CB 1.038 28.787 27.740 0.014 0.000 1.897 175 C HN 0.767 nan 8.230 nan 0.000 0.469 176 E N 0.917 121.194 120.200 0.128 0.000 2.227 176 E HA 0.628 4.978 4.350 0.001 0.000 0.282 176 E C -1.191 175.512 176.600 0.173 0.000 1.015 176 E CA -0.358 56.149 56.400 0.178 0.000 0.823 176 E CB 1.364 31.161 29.700 0.162 0.000 1.081 176 E HN 0.644 nan 8.360 nan 0.000 0.396 177 V N 5.256 125.293 119.914 0.204 0.000 2.444 177 V HA 0.504 4.625 4.120 0.001 0.000 0.294 177 V C -0.280 175.897 176.094 0.140 0.000 1.022 177 V CA -0.704 61.665 62.300 0.115 0.000 0.850 177 V CB 1.612 33.378 31.823 -0.095 0.000 0.992 177 V HN 0.712 nan 8.190 nan 0.000 0.426 178 R N 2.352 122.967 120.500 0.190 0.000 2.867 178 R HA 0.584 4.925 4.340 0.001 0.000 0.268 178 R C -0.750 175.633 176.300 0.139 0.000 1.014 178 R CA -1.034 55.153 56.100 0.145 0.000 0.946 178 R CB 2.061 32.438 30.300 0.128 0.000 1.208 178 R HN 0.550 nan 8.270 nan 0.000 0.477 179 K N 0.981 121.430 120.400 0.082 0.000 2.401 179 K HA 0.250 4.571 4.320 0.001 0.000 0.278 179 K C -0.339 176.328 176.600 0.111 0.000 1.018 179 K CA -0.110 56.225 56.287 0.081 0.000 0.981 179 K CB 0.982 33.503 32.500 0.035 0.000 0.933 179 K HN 0.593 nan 8.250 nan 0.000 0.477 180 A N 4.534 127.452 122.820 0.163 0.000 2.450 180 A HA 0.240 4.561 4.320 0.001 0.000 0.255 180 A C -0.150 177.478 177.584 0.074 0.000 1.096 180 A CA -0.312 51.849 52.037 0.207 0.000 0.778 180 A CB 0.041 19.206 19.000 0.276 0.000 1.031 180 A HN 0.633 nan 8.150 nan 0.000 0.494 181 L N 2.698 123.941 121.223 0.034 0.000 2.325 181 L HA 0.392 4.733 4.340 0.001 0.000 0.278 181 L C 1.097 177.951 176.870 -0.027 0.000 1.023 181 L CA -0.619 54.209 54.840 -0.019 0.000 0.811 181 L CB 1.899 43.925 42.059 -0.055 0.000 1.249 181 L HN 0.952 nan 8.230 nan 0.000 0.431 182 S N 1.631 117.307 115.700 -0.040 0.000 2.596 182 S HA 0.021 4.492 4.470 0.001 0.000 0.260 182 S C 1.043 175.618 174.600 -0.041 0.000 1.336 182 S CA -0.255 57.916 58.200 -0.050 0.000 0.993 182 S CB 0.933 64.105 63.200 -0.046 0.000 0.923 182 S HN 0.775 nan 8.310 nan 0.000 0.567 183 K N 0.583 120.962 120.400 -0.036 0.000 2.074 183 K HA -0.229 4.092 4.320 0.001 0.000 0.209 183 K C 2.253 178.836 176.600 -0.028 0.000 1.048 183 K CA 1.975 58.248 56.287 -0.023 0.000 0.926 183 K CB -0.376 32.115 32.500 -0.014 0.000 0.713 183 K HN 0.774 nan 8.250 nan 0.000 0.444 184 Q N 0.080 119.862 119.800 -0.029 0.000 2.083 184 Q HA -0.140 4.201 4.340 0.001 0.000 0.198 184 Q C 1.969 177.948 176.000 -0.035 0.000 0.969 184 Q CA 1.499 57.285 55.803 -0.029 0.000 0.838 184 Q CB 0.076 28.798 28.738 -0.026 0.000 0.900 184 Q HN 0.439 nan 8.270 nan 0.000 0.436 185 E N 0.044 120.221 120.200 -0.039 0.000 2.077 185 E HA -0.175 4.176 4.350 0.001 0.000 0.193 185 E C 1.987 178.554 176.600 -0.054 0.000 0.989 185 E CA 0.846 57.219 56.400 -0.045 0.000 0.800 185 E CB 0.029 29.702 29.700 -0.045 0.000 0.746 185 E HN 0.288 nan 8.360 nan 0.000 0.452 186 M N 0.321 119.885 119.600 -0.060 0.000 2.117 186 M HA -0.133 4.347 4.480 0.001 0.000 0.262 186 M C 2.405 178.666 176.300 -0.064 0.000 1.065 186 M CA 1.276 56.530 55.300 -0.077 0.000 1.114 186 M CB -1.004 31.546 32.600 -0.084 0.000 1.361 186 M HN 0.127 nan 8.290 nan 0.000 0.408 187 A N -0.449 122.341 122.820 -0.049 0.000 1.858 187 A HA -0.116 4.204 4.320 0.001 0.000 0.216 187 A C 2.399 179.959 177.584 -0.040 0.000 1.190 187 A CA 2.142 54.155 52.037 -0.040 0.000 0.617 187 A CB -0.910 18.072 19.000 -0.030 0.000 0.827 187 A HN 0.496 nan 8.150 nan 0.000 0.443 188 S N -0.219 115.457 115.700 -0.039 0.000 2.474 188 S HA 0.071 4.541 4.470 0.001 0.000 0.235 188 S C 1.913 176.487 174.600 -0.044 0.000 0.997 188 S CA 0.867 59.044 58.200 -0.037 0.000 0.949 188 S CB -0.245 62.934 63.200 -0.035 0.000 0.766 188 S HN 0.762 nan 8.310 nan 0.000 0.517 189 A N 0.793 123.581 122.820 -0.053 0.000 2.169 189 A HA 0.297 4.618 4.320 0.001 0.000 0.212 189 A C 1.341 178.890 177.584 -0.058 0.000 1.153 189 A CA 0.126 52.127 52.037 -0.061 0.000 0.756 189 A CB 0.034 18.988 19.000 -0.076 0.000 0.813 189 A HN 0.363 nan 8.150 nan 0.000 0.471 190 S N 0.000 115.668 115.700 -0.053 0.000 2.498 190 S HA 0.000 4.471 4.470 0.001 0.000 0.327 190 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 190 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517