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 1u1r_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 0.000 176.619 176.600 0.032 0.000 0.988 8 K CA 0.000 56.306 56.287 0.031 0.000 0.838 8 K CB 0.000 32.517 32.500 0.028 0.000 1.064 9 E N 2.422 122.645 120.200 0.038 0.000 2.369 9 E HA 0.388 4.738 4.350 0.001 0.000 0.255 9 E C -2.265 174.357 176.600 0.037 0.000 1.172 9 E CA -1.972 54.451 56.400 0.039 0.000 0.932 9 E CB -0.057 29.670 29.700 0.045 0.000 1.040 9 E HN 0.057 nan 8.360 nan 0.000 0.454 10 P HA -0.069 nan 4.420 nan 0.000 0.265 10 P C 0.688 178.007 177.300 0.032 0.000 1.193 10 P CA 0.180 63.298 63.100 0.029 0.000 0.765 10 P CB 0.501 32.217 31.700 0.027 0.000 0.823 11 E N 2.720 122.933 120.200 0.022 0.000 2.097 11 E HA -0.334 4.017 4.350 0.001 0.000 0.196 11 E C 1.521 178.135 176.600 0.023 0.000 1.000 11 E CA 1.715 58.127 56.400 0.019 0.000 0.804 11 E CB -0.005 29.695 29.700 -0.000 0.000 0.740 11 E HN 0.366 nan 8.360 nan 0.000 0.454 12 Q N 0.481 120.291 119.800 0.018 0.000 2.135 12 Q HA -0.096 4.245 4.340 0.001 0.000 0.204 12 Q C 2.188 178.218 176.000 0.051 0.000 0.981 12 Q CA 1.411 57.230 55.803 0.026 0.000 0.856 12 Q CB -0.224 28.525 28.738 0.018 0.000 0.902 12 Q HN 0.394 nan 8.270 nan 0.000 0.425 13 L N -0.668 120.586 121.223 0.053 0.000 2.492 13 L HA 0.064 4.404 4.340 0.001 0.000 0.223 13 L C 1.672 178.591 176.870 0.082 0.000 1.132 13 L CA 0.447 55.327 54.840 0.067 0.000 0.850 13 L CB -0.044 42.052 42.059 0.062 0.000 0.966 13 L HN 0.076 nan 8.230 nan 0.000 0.454 14 R N -0.029 120.521 120.500 0.083 0.000 2.362 14 R HA 0.104 4.445 4.340 0.001 0.000 0.227 14 R C 0.412 176.788 176.300 0.127 0.000 0.905 14 R CA -0.035 56.134 56.100 0.114 0.000 1.067 14 R CB 0.388 30.750 30.300 0.103 0.000 1.078 14 R HN 0.090 nan 8.270 nan 0.000 0.516 15 K N 1.177 121.639 120.400 0.104 0.000 2.207 15 K HA 0.401 4.721 4.320 0.001 0.000 0.255 15 K C -1.098 175.590 176.600 0.146 0.000 0.941 15 K CA -0.453 55.900 56.287 0.109 0.000 0.825 15 K CB 1.120 33.677 32.500 0.095 0.000 1.119 15 K HN -0.084 nan 8.250 nan 0.000 0.430 16 L N 4.463 125.757 121.223 0.118 0.000 2.365 16 L HA 0.480 4.820 4.340 0.001 0.000 0.273 16 L C -0.601 176.315 176.870 0.077 0.000 1.000 16 L CA -1.162 53.725 54.840 0.078 0.000 0.819 16 L CB 1.444 43.459 42.059 -0.073 0.000 1.284 16 L HN 0.639 nan 8.230 nan 0.000 0.418 17 F N 4.592 124.473 119.950 -0.116 0.000 2.396 17 F HA 0.517 5.044 4.527 0.001 0.000 0.343 17 F C -0.445 175.138 175.800 -0.362 0.000 1.104 17 F CA -0.500 57.223 58.000 -0.462 0.000 1.161 17 F CB 0.724 39.495 39.000 -0.382 0.000 1.146 17 F HN 0.126 nan 8.300 nan 0.000 0.522 18 I N 6.341 126.272 120.570 -1.066 0.000 2.390 18 I HA 0.345 4.515 4.170 0.001 0.000 0.283 18 I C 0.434 176.033 176.117 -0.863 0.000 1.016 18 I CA -0.415 60.480 61.300 -0.675 0.000 1.151 18 I CB 0.480 38.226 38.000 -0.422 0.000 1.293 18 I HN 0.745 nan 8.210 nan 0.000 0.458 19 G N 2.819 111.306 108.800 -0.523 0.000 2.491 19 G HA2 0.534 4.494 3.960 0.001 0.000 0.327 19 G HA3 0.534 4.494 3.960 0.001 0.000 0.327 19 G C 0.651 175.516 174.900 -0.059 0.000 1.189 19 G CA -0.203 44.757 45.100 -0.233 0.000 0.956 19 G HN 0.996 nan 8.290 nan 0.000 0.491 20 G N -1.317 107.488 108.800 0.009 0.000 2.198 20 G HA2 -0.161 3.800 3.960 0.001 0.000 0.260 20 G HA3 -0.161 3.800 3.960 0.001 0.000 0.260 20 G C 0.252 175.144 174.900 -0.014 0.000 1.025 20 G CA 0.241 45.351 45.100 0.017 0.000 0.769 20 G HN 0.705 nan 8.290 nan 0.000 0.507 21 L N 1.089 122.289 121.223 -0.038 0.000 2.456 21 L HA 0.529 4.869 4.340 0.001 0.000 0.272 21 L C 1.366 178.197 176.870 -0.065 0.000 1.189 21 L CA 0.789 55.589 54.840 -0.067 0.000 0.846 21 L CB 1.196 43.197 42.059 -0.097 0.000 1.111 21 L HN 0.372 nan 8.230 nan 0.000 0.475 22 S N 2.604 118.231 115.700 -0.123 0.000 2.573 22 S HA -0.002 4.469 4.470 0.001 0.000 0.277 22 S C 1.423 175.905 174.600 -0.197 0.000 1.346 22 S CA -0.003 58.066 58.200 -0.218 0.000 1.034 22 S CB 0.188 63.160 63.200 -0.379 0.000 0.879 22 S HN 0.420 nan 8.310 nan 0.000 0.528 23 F N 1.990 121.928 119.950 -0.021 0.000 2.250 23 F HA 0.046 4.573 4.527 0.000 0.000 0.301 23 F C 1.604 177.388 175.800 -0.026 0.000 1.077 23 F CA 1.279 59.265 58.000 -0.023 0.000 1.348 23 F CB -0.804 38.187 39.000 -0.015 0.000 1.040 23 F HN 0.775 nan 8.300 nan 0.000 0.509 24 E N 0.453 120.397 120.200 -0.427 0.000 2.437 24 E HA 0.165 4.515 4.350 0.001 0.000 0.195 24 E C -0.329 176.180 176.600 -0.152 0.000 1.029 24 E CA -0.299 56.001 56.400 -0.166 0.000 0.948 24 E CB -0.340 29.222 29.700 -0.230 0.000 1.082 24 E HN 0.187 nan 8.360 nan 0.000 0.456 25 T N 0.771 115.237 114.554 -0.146 0.000 2.856 25 T HA 0.249 4.599 4.350 0.001 0.000 0.292 25 T C -0.393 174.272 174.700 -0.058 0.000 0.980 25 T CA -0.093 61.947 62.100 -0.101 0.000 1.091 25 T CB 1.660 70.466 68.868 -0.103 0.000 0.936 25 T HN 0.136 nan 8.240 nan 0.000 0.503 26 T N 0.936 115.469 114.554 -0.036 0.000 2.907 26 T HA 0.270 4.620 4.350 0.001 0.000 0.290 26 T C 0.679 175.373 174.700 -0.011 0.000 1.066 26 T CA -0.806 61.280 62.100 -0.023 0.000 1.012 26 T CB 1.164 70.025 68.868 -0.012 0.000 1.184 26 T HN 0.463 nan 8.240 nan 0.000 0.522 27 D N 1.043 121.437 120.400 -0.010 0.000 2.149 27 D HA -0.120 4.521 4.640 0.001 0.000 0.194 27 D C 1.875 178.186 176.300 0.018 0.000 1.001 27 D CA 1.385 55.386 54.000 0.001 0.000 0.849 27 D CB 0.162 40.961 40.800 -0.002 0.000 0.939 27 D HN 0.538 nan 8.370 nan 0.000 0.449 28 E N 0.389 120.597 120.200 0.014 0.000 2.047 28 E HA -0.112 4.238 4.350 0.001 0.000 0.191 28 E C 2.287 178.906 176.600 0.031 0.000 0.987 28 E CA 1.240 57.652 56.400 0.020 0.000 0.799 28 E CB -0.333 29.374 29.700 0.012 0.000 0.752 28 E HN 0.378 nan 8.360 nan 0.000 0.449 29 S N 0.986 116.700 115.700 0.023 0.000 2.402 29 S HA -0.115 4.356 4.470 0.001 0.000 0.229 29 S C 2.098 176.738 174.600 0.066 0.000 1.021 29 S CA 0.667 58.882 58.200 0.026 0.000 0.974 29 S CB -0.360 62.836 63.200 -0.007 0.000 0.800 29 S HN 0.101 nan 8.310 nan 0.000 0.484 30 L N 2.213 123.484 121.223 0.080 0.000 2.027 30 L HA 0.129 4.470 4.340 0.001 0.000 0.206 30 L C 2.768 179.788 176.870 0.250 0.000 1.074 30 L CA 1.828 56.772 54.840 0.174 0.000 0.745 30 L CB -0.795 41.340 42.059 0.127 0.000 0.898 30 L HN 0.344 nan 8.230 nan 0.000 0.433 31 R N -1.342 119.248 120.500 0.149 0.000 2.096 31 R HA -0.166 4.174 4.340 0.001 0.000 0.235 31 R C 2.446 178.827 176.300 0.134 0.000 1.127 31 R CA 1.524 57.704 56.100 0.133 0.000 0.968 31 R CB -0.435 29.905 30.300 0.067 0.000 0.861 31 R HN 0.446 nan 8.270 nan 0.000 0.440 32 S N -0.389 115.374 115.700 0.104 0.000 2.370 32 S HA -0.235 4.236 4.470 0.001 0.000 0.226 32 S C 1.791 176.441 174.600 0.084 0.000 1.033 32 S CA 1.817 60.061 58.200 0.074 0.000 1.011 32 S CB -0.345 62.888 63.200 0.054 0.000 0.852 32 S HN 0.659 nan 8.310 nan 0.000 0.457 33 H N -0.381 118.704 119.070 0.025 0.000 2.284 33 H HA 0.095 4.652 4.556 0.000 0.000 0.304 33 H C 1.578 176.959 175.328 0.089 0.000 1.069 33 H CA 2.127 58.159 56.048 -0.028 0.000 1.327 33 H CB -0.619 29.029 29.762 -0.191 0.000 1.387 33 H HN 0.457 nan 8.280 nan 0.000 0.498 34 F N 0.887 120.990 119.950 0.256 0.000 2.451 34 F HA 0.014 4.541 4.527 0.000 0.000 0.299 34 F C 2.375 178.412 175.800 0.395 0.000 1.101 34 F CA 1.039 59.257 58.000 0.363 0.000 1.436 34 F CB -0.201 38.922 39.000 0.205 0.000 1.074 34 F HN 0.343 nan 8.300 nan 0.000 0.553 35 E N -0.001 120.390 120.200 0.317 0.000 2.409 35 E HA -0.184 4.166 4.350 0.001 0.000 0.198 35 E C 1.785 178.462 176.600 0.128 0.000 1.024 35 E CA 0.360 56.898 56.400 0.230 0.000 0.861 35 E CB -0.052 29.715 29.700 0.112 0.000 0.788 35 E HN 0.528 nan 8.360 nan 0.000 0.521 36 Q N -0.989 118.785 119.800 -0.042 0.000 2.364 36 Q HA -0.117 4.223 4.340 0.001 0.000 0.207 36 Q C 0.822 176.513 176.000 -0.515 0.000 0.970 36 Q CA 0.664 56.202 55.803 -0.443 0.000 0.888 36 Q CB 0.183 28.322 28.738 -0.998 0.000 0.951 36 Q HN 0.467 nan 8.270 nan 0.000 0.469 37 W N 0.103 121.462 121.300 0.098 0.000 3.005 37 W HA 0.419 5.080 4.660 0.001 0.000 0.374 37 W C 0.379 176.877 176.519 -0.034 0.000 1.076 37 W CA 0.479 57.834 57.345 0.017 0.000 1.794 37 W CB 1.119 30.570 29.460 -0.015 0.000 1.113 37 W HN 0.057 nan 8.180 nan 0.000 0.584 38 G N 0.063 109.031 108.800 0.279 0.000 2.361 38 G HA2 0.013 3.973 3.960 0.001 0.000 0.305 38 G HA3 0.013 3.973 3.960 0.001 0.000 0.305 38 G C -0.867 174.257 174.900 0.374 0.000 1.367 38 G CA -1.078 44.178 45.100 0.259 0.000 0.951 38 G HN -0.268 nan 8.290 nan 0.000 0.615 39 T N 0.995 115.708 114.554 0.266 0.000 2.916 39 T HA 0.468 4.818 4.350 0.001 0.000 0.303 39 T C 0.591 175.412 174.700 0.201 0.000 1.025 39 T CA 0.233 62.447 62.100 0.190 0.000 1.142 39 T CB 0.470 69.411 68.868 0.122 0.000 0.947 39 T HN 0.472 nan 8.240 nan 0.000 0.544 40 L N 3.393 124.665 121.223 0.081 0.000 2.295 40 L HA 0.354 4.694 4.340 0.001 0.000 0.285 40 L C 1.647 178.511 176.870 -0.009 0.000 1.035 40 L CA -0.648 54.169 54.840 -0.038 0.000 0.806 40 L CB 1.531 43.536 42.059 -0.089 0.000 1.214 40 L HN 0.854 nan 8.230 nan 0.000 0.426 41 T N -2.985 111.558 114.554 -0.018 0.000 3.060 41 T HA 0.145 4.495 4.350 0.001 0.000 0.249 41 T C 0.111 174.800 174.700 -0.018 0.000 1.079 41 T CA -0.060 62.038 62.100 -0.002 0.000 1.013 41 T CB 0.193 69.069 68.868 0.014 0.000 0.975 41 T HN 0.513 nan 8.240 nan 0.000 0.518 42 D N -0.816 119.558 120.400 -0.042 0.000 2.706 42 D HA 0.472 5.112 4.640 0.001 0.000 0.225 42 D C -1.991 174.277 176.300 -0.053 0.000 1.241 42 D CA -0.582 53.395 54.000 -0.037 0.000 0.784 42 D CB 1.854 42.634 40.800 -0.034 0.000 1.521 42 D HN 0.158 nan 8.370 nan 0.000 0.461 43 C N 3.259 122.543 119.300 -0.027 0.000 2.989 43 C HA 0.758 5.218 4.460 0.001 0.000 0.397 43 C C -1.893 173.099 174.990 0.004 0.000 1.022 43 C CA -0.320 58.685 59.018 -0.021 0.000 1.232 43 C CB 0.101 27.830 27.740 -0.018 0.000 1.638 43 C HN 0.508 nan 8.230 nan 0.000 0.534 44 V N 6.867 126.794 119.914 0.023 0.000 3.000 44 V HA 0.720 4.840 4.120 0.001 0.000 0.300 44 V C -1.318 174.772 176.094 -0.007 0.000 1.251 44 V CA -0.280 62.031 62.300 0.019 0.000 0.972 44 V CB 2.418 34.264 31.823 0.038 0.000 1.065 44 V HN 0.793 nan 8.190 nan 0.000 0.431 45 V N 7.156 127.037 119.914 -0.055 0.000 2.394 45 V HA 0.486 4.606 4.120 0.001 0.000 0.282 45 V C 0.261 176.248 176.094 -0.180 0.000 1.031 45 V CA -0.425 61.795 62.300 -0.134 0.000 0.881 45 V CB 1.486 33.244 31.823 -0.109 0.000 0.982 45 V HN 0.918 nan 8.190 nan 0.000 0.451 46 M N 6.695 126.076 119.600 -0.365 0.000 2.185 46 M HA 0.488 4.968 4.480 0.001 0.000 0.357 46 M C 0.012 176.099 176.300 -0.356 0.000 1.260 46 M CA 0.338 55.391 55.300 -0.413 0.000 1.124 46 M CB 0.372 32.462 32.600 -0.850 0.000 1.600 46 M HN 0.774 nan 8.290 nan 0.000 0.467 47 R N 1.311 121.703 120.500 -0.179 0.000 2.836 47 R HA 0.625 4.965 4.340 0.001 0.000 0.269 47 R C -1.272 174.998 176.300 -0.049 0.000 1.010 47 R CA -1.160 54.875 56.100 -0.108 0.000 0.930 47 R CB 0.632 30.889 30.300 -0.071 0.000 1.218 47 R HN 0.472 nan 8.270 nan 0.000 0.473 48 D N 1.181 121.567 120.400 -0.022 0.000 2.450 48 D HA 0.107 4.748 4.640 0.001 0.000 0.247 48 D C -1.586 174.714 176.300 0.001 0.000 1.162 48 D CA -1.742 52.260 54.000 0.002 0.000 0.879 48 D CB 1.274 42.079 40.800 0.009 0.000 1.163 48 D HN 0.282 nan 8.370 nan 0.000 0.472 49 P HA -0.057 nan 4.420 nan 0.000 0.223 49 P C 0.039 177.342 177.300 0.006 0.000 1.144 49 P CA 0.939 64.043 63.100 0.007 0.000 0.783 49 P CB 0.307 32.015 31.700 0.013 0.000 0.771 50 N N -2.555 116.149 118.700 0.007 0.000 2.571 50 N HA -0.036 4.704 4.740 0.001 0.000 0.195 50 N C 1.415 176.927 175.510 0.003 0.000 1.040 50 N CA 1.236 54.289 53.050 0.005 0.000 0.890 50 N CB -0.541 37.950 38.487 0.007 0.000 1.233 50 N HN 0.076 nan 8.380 nan 0.000 0.435 51 T N -1.827 112.729 114.554 0.003 0.000 3.081 51 T HA 0.197 4.547 4.350 0.001 0.000 0.250 51 T C 0.500 175.199 174.700 -0.001 0.000 1.100 51 T CA 0.093 62.194 62.100 0.001 0.000 1.038 51 T CB 0.151 69.020 68.868 0.001 0.000 0.962 51 T HN -0.110 nan 8.240 nan 0.000 0.516 52 K N -0.184 120.215 120.400 -0.002 0.000 3.426 52 K HA -0.132 4.188 4.320 0.001 0.000 0.315 52 K C 0.246 176.842 176.600 -0.007 0.000 1.293 52 K CA 0.520 56.804 56.287 -0.006 0.000 0.955 52 K CB -1.343 31.155 32.500 -0.003 0.000 1.238 52 K HN 0.402 nan 8.250 nan 0.000 0.441 53 R N 1.688 122.186 120.500 -0.003 0.000 2.543 53 R HA 0.114 4.454 4.340 0.001 0.000 0.277 53 R C 0.329 176.624 176.300 -0.009 0.000 1.074 53 R CA 0.246 56.347 56.100 0.002 0.000 1.076 53 R CB 0.850 31.153 30.300 0.005 0.000 0.993 53 R HN 0.176 nan 8.270 nan 0.000 0.459 54 S N 2.109 117.808 115.700 -0.002 0.000 2.549 54 S HA 0.024 4.495 4.470 0.001 0.000 0.286 54 S C 1.124 175.697 174.600 -0.045 0.000 1.314 54 S CA 0.055 58.232 58.200 -0.040 0.000 1.062 54 S CB 0.410 63.603 63.200 -0.012 0.000 0.865 54 S HN 0.517 nan 8.310 nan 0.000 0.498 55 R N 2.946 123.367 120.500 -0.131 0.000 2.310 55 R HA 0.162 4.502 4.340 0.001 0.000 0.202 55 R C 1.540 177.847 176.300 0.012 0.000 0.933 55 R CA 0.552 56.610 56.100 -0.071 0.000 1.054 55 R CB -0.141 30.065 30.300 -0.156 0.000 0.985 55 R HN 0.974 nan 8.270 nan 0.000 0.489 56 G N 1.414 110.178 108.800 -0.060 0.000 2.137 56 G HA2 -0.285 3.676 3.960 0.001 0.000 0.237 56 G HA3 -0.285 3.676 3.960 0.001 0.000 0.237 56 G C -0.136 174.792 174.900 0.046 0.000 1.002 56 G CA 0.471 45.583 45.100 0.019 0.000 0.702 56 G HN 0.410 nan 8.290 nan 0.000 0.515 57 F N -2.615 117.235 119.950 -0.166 0.000 2.773 57 F HA 0.817 5.345 4.527 0.001 0.000 0.314 57 F C 0.135 175.703 175.800 -0.388 0.000 1.160 57 F CA -0.560 57.207 58.000 -0.389 0.000 0.920 57 F CB 0.779 39.499 39.000 -0.467 0.000 1.323 57 F HN 0.944 nan 8.300 nan 0.000 0.457 58 G N 0.099 108.644 108.800 -0.425 0.000 2.561 58 G HA2 0.644 4.604 3.960 0.001 0.000 0.310 58 G HA3 0.644 4.604 3.960 0.001 0.000 0.310 58 G C -2.552 172.010 174.900 -0.563 0.000 1.292 58 G CA -0.935 43.961 45.100 -0.340 0.000 0.811 58 G HN 0.664 nan 8.290 nan 0.000 0.482 59 F N -0.531 119.348 119.950 -0.117 0.000 2.599 59 F HA 0.688 5.215 4.527 0.001 0.000 0.311 59 F C 0.089 175.779 175.800 -0.184 0.000 1.076 59 F CA -0.890 57.035 58.000 -0.125 0.000 0.937 59 F CB 2.629 41.613 39.000 -0.026 0.000 1.282 59 F HN 0.487 nan 8.300 nan 0.000 0.460 60 V N -1.113 118.756 119.914 -0.076 0.000 2.709 60 V HA 0.872 4.993 4.120 0.001 0.000 0.308 60 V C -0.905 175.053 176.094 -0.227 0.000 1.062 60 V CA -0.449 61.708 62.300 -0.238 0.000 0.901 60 V CB 1.497 33.016 31.823 -0.508 0.000 1.003 60 V HN 0.745 nan 8.190 nan 0.000 0.425 61 T N 4.671 119.087 114.554 -0.230 0.000 2.812 61 T HA 0.661 5.011 4.350 0.001 0.000 0.282 61 T C -0.943 173.639 174.700 -0.197 0.000 0.990 61 T CA -0.106 61.911 62.100 -0.138 0.000 0.960 61 T CB 1.016 69.859 68.868 -0.043 0.000 0.948 61 T HN 0.658 nan 8.240 nan 0.000 0.438 62 Y N 0.543 120.865 120.300 0.035 0.000 2.458 62 Y HA 0.516 5.066 4.550 0.000 0.000 0.322 62 Y C 1.598 177.525 175.900 0.044 0.000 1.259 62 Y CA -0.968 57.163 58.100 0.052 0.000 1.302 62 Y CB 0.772 39.271 38.460 0.065 0.000 1.314 62 Y HN 0.734 nan 8.280 nan 0.000 0.509 63 A N 0.102 123.067 122.820 0.242 0.000 2.119 63 A HA 0.076 4.397 4.320 0.001 0.000 0.217 63 A C 0.669 178.323 177.584 0.117 0.000 1.153 63 A CA 1.522 53.642 52.037 0.138 0.000 0.692 63 A CB -0.713 18.355 19.000 0.113 0.000 0.799 63 A HN 0.691 nan 8.150 nan 0.000 0.458 64 T N -5.138 109.498 114.554 0.137 0.000 2.868 64 T HA 0.403 4.754 4.350 0.001 0.000 0.306 64 T C 0.729 175.478 174.700 0.081 0.000 1.224 64 T CA -0.010 62.142 62.100 0.087 0.000 1.012 64 T CB 1.285 70.187 68.868 0.056 0.000 1.221 64 T HN 0.682 nan 8.240 nan 0.000 0.499 65 V N -0.573 119.377 119.914 0.061 0.000 2.626 65 V HA 0.001 4.121 4.120 0.001 0.000 0.252 65 V C 2.245 178.348 176.094 0.014 0.000 1.067 65 V CA 1.925 64.255 62.300 0.051 0.000 1.081 65 V CB -1.120 30.733 31.823 0.051 0.000 0.686 65 V HN 1.034 nan 8.190 nan 0.000 0.468 66 E N 0.817 121.021 120.200 0.006 0.000 2.118 66 E HA -0.271 4.079 4.350 0.001 0.000 0.195 66 E C 2.198 178.766 176.600 -0.053 0.000 0.992 66 E CA 1.888 58.281 56.400 -0.013 0.000 0.804 66 E CB -0.123 29.576 29.700 -0.002 0.000 0.741 66 E HN 0.826 nan 8.360 nan 0.000 0.458 67 E N -0.207 119.941 120.200 -0.087 0.000 2.150 67 E HA -0.133 4.218 4.350 0.001 0.000 0.193 67 E C 2.192 178.510 176.600 -0.470 0.000 0.985 67 E CA 1.025 57.272 56.400 -0.256 0.000 0.814 67 E CB 0.189 29.735 29.700 -0.258 0.000 0.752 67 E HN 0.152 nan 8.360 nan 0.000 0.466 68 V N 2.058 121.827 119.914 -0.242 0.000 2.343 68 V HA -0.238 3.882 4.120 0.001 0.000 0.247 68 V C 1.718 177.753 176.094 -0.099 0.000 1.051 68 V CA 1.880 64.114 62.300 -0.110 0.000 1.036 68 V CB -0.413 31.457 31.823 0.078 0.000 0.654 68 V HN 0.186 nan 8.190 nan 0.000 0.451 69 D N 0.462 120.822 120.400 -0.066 0.000 2.144 69 D HA -0.119 4.521 4.640 0.001 0.000 0.199 69 D C 2.234 178.497 176.300 -0.062 0.000 0.984 69 D CA 1.623 55.597 54.000 -0.043 0.000 0.834 69 D CB -0.273 40.513 40.800 -0.023 0.000 0.955 69 D HN 0.444 nan 8.370 nan 0.000 0.465 70 A N 1.156 123.930 122.820 -0.076 0.000 1.902 70 A HA -0.059 4.261 4.320 0.001 0.000 0.217 70 A C 2.345 179.838 177.584 -0.151 0.000 1.181 70 A CA 2.233 54.252 52.037 -0.030 0.000 0.623 70 A CB -0.734 18.302 19.000 0.060 0.000 0.818 70 A HN 0.234 nan 8.150 nan 0.000 0.443 71 A N -0.798 121.862 122.820 -0.267 0.000 1.883 71 A HA -0.161 4.159 4.320 0.001 0.000 0.217 71 A C 2.161 179.642 177.584 -0.172 0.000 1.186 71 A CA 2.113 53.894 52.037 -0.427 0.000 0.624 71 A CB -0.501 18.398 19.000 -0.168 0.000 0.822 71 A HN 0.423 nan 8.150 nan 0.000 0.444 72 M N 0.377 119.931 119.600 -0.077 0.000 2.229 72 M HA -0.073 4.408 4.480 0.001 0.000 0.264 72 M C 1.066 177.348 176.300 -0.029 0.000 1.063 72 M CA 0.982 56.276 55.300 -0.009 0.000 1.114 72 M CB -1.492 31.099 32.600 -0.014 0.000 1.387 72 M HN 0.394 nan 8.290 nan 0.000 0.420 73 N N 0.546 119.212 118.700 -0.056 0.000 2.571 73 N HA 0.030 4.770 4.740 0.001 0.000 0.189 73 N C 1.100 176.576 175.510 -0.058 0.000 1.154 73 N CA 0.720 53.746 53.050 -0.040 0.000 0.907 73 N CB -0.021 38.457 38.487 -0.016 0.000 0.977 73 N HN 0.298 nan 8.380 nan 0.000 0.449 74 A N 0.397 123.135 122.820 -0.138 0.000 2.379 74 A HA 0.171 4.491 4.320 0.001 0.000 0.236 74 A C 0.820 178.153 177.584 -0.418 0.000 1.272 74 A CA -0.332 51.566 52.037 -0.232 0.000 0.886 74 A CB 0.090 18.828 19.000 -0.436 0.000 0.962 74 A HN 0.059 nan 8.150 nan 0.000 0.504 75 R N 0.949 121.315 120.500 -0.224 0.000 2.694 75 R HA 0.324 4.664 4.340 0.001 0.000 0.268 75 R C -2.334 173.888 176.300 -0.129 0.000 1.061 75 R CA -1.099 54.905 56.100 -0.160 0.000 1.133 75 R CB -0.134 30.178 30.300 0.020 0.000 1.020 75 R HN 0.174 nan 8.270 nan 0.000 0.475 76 P HA 0.101 nan 4.420 nan 0.000 0.275 76 P C -1.040 176.167 177.300 -0.155 0.000 1.228 76 P CA -0.000 63.066 63.100 -0.057 0.000 0.786 76 P CB 0.678 32.371 31.700 -0.011 0.000 0.927 77 H N 1.697 120.780 119.070 0.023 0.000 2.504 77 H HA 0.297 4.853 4.556 0.000 0.000 0.322 77 H C -0.185 175.088 175.328 -0.090 0.000 1.055 77 H CA -0.370 55.680 56.048 0.004 0.000 1.231 77 H CB 1.675 31.474 29.762 0.062 0.000 1.417 77 H HN 0.327 nan 8.280 nan 0.000 0.472 78 K N 3.616 123.975 120.400 -0.070 0.000 2.307 78 K HA 0.419 4.740 4.320 0.001 0.000 0.263 78 K C -1.386 174.996 176.600 -0.363 0.000 0.973 78 K CA -0.652 55.550 56.287 -0.142 0.000 0.846 78 K CB 0.969 33.429 32.500 -0.067 0.000 1.100 78 K HN 0.249 nan 8.250 nan 0.000 0.438 79 V N 4.336 124.064 119.914 -0.310 0.000 2.444 79 V HA 0.177 4.297 4.120 0.001 0.000 0.294 79 V C -0.465 175.514 176.094 -0.192 0.000 1.022 79 V CA -0.696 61.399 62.300 -0.341 0.000 0.850 79 V CB 1.548 33.196 31.823 -0.291 0.000 0.992 79 V HN 1.006 nan 8.190 nan 0.000 0.426 80 D N 4.141 124.448 120.400 -0.154 0.000 2.708 80 D HA -0.196 4.445 4.640 0.001 0.000 0.236 80 D C 1.315 177.533 176.300 -0.136 0.000 1.146 80 D CA 1.612 55.531 54.000 -0.135 0.000 0.662 80 D CB -0.962 39.738 40.800 -0.167 0.000 1.059 80 D HN 1.475 nan 8.370 nan 0.000 0.428 81 G N -0.290 108.447 108.800 -0.105 0.000 2.162 81 G HA2 -0.373 3.587 3.960 0.001 0.000 0.260 81 G HA3 -0.373 3.587 3.960 0.001 0.000 0.260 81 G C 0.309 175.163 174.900 -0.078 0.000 0.976 81 G CA 0.760 45.812 45.100 -0.080 0.000 0.655 81 G HN 0.615 nan 8.290 nan 0.000 0.533 82 R N -0.177 120.264 120.500 -0.097 0.000 2.599 82 R HA 0.635 4.975 4.340 0.001 0.000 0.295 82 R C -0.147 176.116 176.300 -0.063 0.000 0.963 82 R CA -0.653 55.402 56.100 -0.075 0.000 0.883 82 R CB 1.686 31.928 30.300 -0.095 0.000 1.171 82 R HN 0.244 nan 8.270 nan 0.000 0.450 83 V N 5.987 125.883 119.914 -0.030 0.000 2.470 83 V HA 0.241 4.362 4.120 0.001 0.000 0.276 83 V C 0.476 176.573 176.094 0.004 0.000 1.040 83 V CA -0.230 62.064 62.300 -0.009 0.000 1.008 83 V CB 0.766 32.594 31.823 0.009 0.000 0.990 83 V HN 0.649 nan 8.190 nan 0.000 0.477 84 V N 2.360 122.287 119.914 0.022 0.000 3.211 84 V HA 0.682 4.802 4.120 0.001 0.000 0.319 84 V C -0.155 175.984 176.094 0.075 0.000 1.096 84 V CA -0.848 61.472 62.300 0.034 0.000 1.029 84 V CB 1.861 33.704 31.823 0.033 0.000 1.137 84 V HN 0.870 nan 8.190 nan 0.000 0.453 85 E N 1.693 121.928 120.200 0.058 0.000 2.255 85 E HA 0.513 4.864 4.350 0.001 0.000 0.245 85 E C -2.852 173.801 176.600 0.088 0.000 0.909 85 E CA -2.125 54.328 56.400 0.089 0.000 0.747 85 E CB 1.771 31.516 29.700 0.075 0.000 1.215 85 E HN 0.648 nan 8.360 nan 0.000 0.424 86 P HA 0.199 nan 4.420 nan 0.000 0.279 86 P C -1.333 176.051 177.300 0.141 0.000 1.239 86 P CA -0.283 62.849 63.100 0.052 0.000 0.789 86 P CB 0.847 32.564 31.700 0.029 0.000 0.933 87 K N 1.872 122.363 120.400 0.151 0.000 2.527 87 K HA 0.420 4.741 4.320 0.001 0.000 0.260 87 K C -0.476 176.211 176.600 0.145 0.000 0.937 87 K CA -1.044 55.352 56.287 0.181 0.000 0.826 87 K CB 1.921 34.513 32.500 0.153 0.000 1.359 87 K HN 0.224 nan 8.250 nan 0.000 0.434 88 R N 0.832 121.406 120.500 0.124 0.000 2.585 88 R HA 0.097 4.437 4.340 0.001 0.000 0.275 88 R C -0.095 176.280 176.300 0.125 0.000 1.018 88 R CA -0.085 56.081 56.100 0.110 0.000 1.072 88 R CB 0.205 30.558 30.300 0.088 0.000 0.953 88 R HN 0.738 nan 8.270 nan 0.000 0.419 89 A N 3.476 126.395 122.820 0.166 0.000 2.404 89 A HA 0.261 4.581 4.320 0.001 0.000 0.273 89 A C 0.194 177.860 177.584 0.137 0.000 1.144 89 A CA -0.516 51.655 52.037 0.222 0.000 0.806 89 A CB 0.430 19.614 19.000 0.306 0.000 1.080 89 A HN 0.441 nan 8.150 nan 0.000 0.509 90 V N 3.960 123.944 119.914 0.117 0.000 2.461 90 V HA 0.281 4.401 4.120 0.001 0.000 0.275 90 V C 1.057 177.211 176.094 0.100 0.000 1.047 90 V CA 0.011 62.374 62.300 0.105 0.000 0.955 90 V CB 1.057 32.976 31.823 0.160 0.000 0.988 90 V HN 1.106 nan 8.190 nan 0.000 0.471 91 S N 5.331 121.066 115.700 0.058 0.000 2.566 91 S HA 0.107 4.577 4.470 0.001 0.000 0.280 91 S C 1.153 175.777 174.600 0.039 0.000 1.343 91 S CA -0.147 58.073 58.200 0.033 0.000 1.036 91 S CB 0.431 63.638 63.200 0.011 0.000 0.866 91 S HN 0.665 nan 8.310 nan 0.000 0.526 92 R N 1.003 121.515 120.500 0.021 0.000 2.105 92 R HA -0.154 4.186 4.340 0.001 0.000 0.239 92 R C 2.446 178.753 176.300 0.011 0.000 1.135 92 R CA 1.843 57.958 56.100 0.025 0.000 0.967 92 R CB -0.426 29.879 30.300 0.008 0.000 0.861 92 R HN 0.934 nan 8.270 nan 0.000 0.442 93 E N 0.841 121.041 120.200 -0.000 0.000 2.051 93 E HA -0.210 4.141 4.350 0.001 0.000 0.192 93 E C 1.061 177.648 176.600 -0.022 0.000 0.991 93 E CA 1.539 57.932 56.400 -0.012 0.000 0.799 93 E CB 0.064 29.756 29.700 -0.013 0.000 0.748 93 E HN 0.226 nan 8.360 nan 0.000 0.449 94 D N 0.043 120.432 120.400 -0.018 0.000 2.219 94 D HA -0.053 4.587 4.640 0.001 0.000 0.205 94 D C 1.861 178.114 176.300 -0.078 0.000 0.970 94 D CA 0.577 54.554 54.000 -0.037 0.000 0.851 94 D CB -0.116 40.672 40.800 -0.020 0.000 0.943 94 D HN 0.039 nan 8.370 nan 0.000 0.488 95 S N 0.378 116.047 115.700 -0.052 0.000 2.507 95 S HA -0.125 4.345 4.470 0.001 0.000 0.235 95 S C 1.697 176.188 174.600 -0.182 0.000 0.988 95 S CA 0.545 58.662 58.200 -0.138 0.000 0.944 95 S CB 0.073 63.341 63.200 0.113 0.000 0.762 95 S HN 0.152 nan 8.310 nan 0.000 0.526 96 Q N 0.795 120.532 119.800 -0.104 0.000 2.389 96 Q HA 0.171 4.511 4.340 0.001 0.000 0.204 96 Q C 0.304 176.240 176.000 -0.107 0.000 0.944 96 Q CA 0.446 56.197 55.803 -0.087 0.000 0.908 96 Q CB 0.274 28.982 28.738 -0.051 0.000 1.002 96 Q HN 0.154 nan 8.270 nan 0.000 0.493 97 R N 1.091 121.514 120.500 -0.128 0.000 2.490 97 R HA 0.241 4.581 4.340 0.001 0.000 0.280 97 R C -2.327 173.882 176.300 -0.150 0.000 1.077 97 R CA -2.062 53.965 56.100 -0.120 0.000 1.065 97 R CB -0.420 29.819 30.300 -0.102 0.000 1.003 97 R HN -0.000 nan 8.270 nan 0.000 0.470 98 P HA 0.016 nan 4.420 nan 0.000 0.264 98 P C 0.588 177.814 177.300 -0.124 0.000 1.193 98 P CA 0.751 63.781 63.100 -0.116 0.000 0.763 98 P CB 0.494 32.138 31.700 -0.093 0.000 0.810 99 G N 3.152 111.873 108.800 -0.132 0.000 2.175 99 G HA2 -0.363 3.597 3.960 0.001 0.000 0.265 99 G HA3 -0.363 3.597 3.960 0.001 0.000 0.265 99 G C 1.214 176.031 174.900 -0.138 0.000 0.979 99 G CA 0.476 45.507 45.100 -0.115 0.000 0.663 99 G HN 0.670 nan 8.290 nan 0.000 0.533 100 A N -0.445 122.239 122.820 -0.226 0.000 1.986 100 A HA -0.026 4.294 4.320 0.001 0.000 0.220 100 A C 1.635 179.113 177.584 -0.177 0.000 1.171 100 A CA 2.079 53.970 52.037 -0.244 0.000 0.640 100 A CB -0.474 18.303 19.000 -0.372 0.000 0.811 100 A HN 0.837 nan 8.150 nan 0.000 0.451 101 H N -1.652 117.340 119.070 -0.130 0.000 2.520 101 H HA 0.407 4.964 4.556 0.000 0.000 0.284 101 H C -0.196 175.033 175.328 -0.164 0.000 1.037 101 H CA -0.798 55.138 56.048 -0.187 0.000 1.168 101 H CB 0.145 29.751 29.762 -0.260 0.000 1.497 101 H HN 0.301 nan 8.280 nan 0.000 0.547 102 L N 1.302 122.508 121.223 -0.027 0.000 2.439 102 L HA 0.070 4.410 4.340 0.001 0.000 0.269 102 L C 0.419 177.252 176.870 -0.063 0.000 1.179 102 L CA 0.103 54.916 54.840 -0.046 0.000 0.828 102 L CB 0.858 42.893 42.059 -0.040 0.000 1.106 102 L HN 0.114 nan 8.230 nan 0.000 0.467 103 T N 3.145 117.645 114.554 -0.090 0.000 2.762 103 T HA 0.446 4.796 4.350 0.001 0.000 0.303 103 T C -0.240 174.433 174.700 -0.046 0.000 0.977 103 T CA -0.403 61.610 62.100 -0.145 0.000 0.961 103 T CB 0.374 69.104 68.868 -0.231 0.000 0.944 103 T HN 0.405 nan 8.240 nan 0.000 0.481 104 V N 1.570 121.493 119.914 0.015 0.000 3.078 104 V HA 0.640 4.760 4.120 0.001 0.000 0.311 104 V C 0.115 176.273 176.094 0.107 0.000 1.138 104 V CA -1.150 61.181 62.300 0.052 0.000 1.007 104 V CB 2.438 34.285 31.823 0.040 0.000 1.045 104 V HN 0.593 nan 8.190 nan 0.000 0.432 105 K N 0.502 120.970 120.400 0.114 0.000 2.358 105 K HA 0.344 4.664 4.320 0.001 0.000 0.200 105 K C 0.284 177.006 176.600 0.203 0.000 1.030 105 K CA -0.079 56.305 56.287 0.161 0.000 1.097 105 K CB 0.638 33.223 32.500 0.142 0.000 0.862 105 K HN 0.667 nan 8.250 nan 0.000 0.534 106 K N 2.120 122.608 120.400 0.148 0.000 2.259 106 K HA 0.378 4.698 4.320 0.001 0.000 0.252 106 K C -0.990 175.720 176.600 0.185 0.000 0.936 106 K CA -0.675 55.709 56.287 0.161 0.000 0.810 106 K CB 1.213 33.772 32.500 0.098 0.000 1.143 106 K HN 0.023 nan 8.250 nan 0.000 0.427 107 I N 0.299 120.990 120.570 0.201 0.000 2.603 107 I HA 0.515 4.685 4.170 0.001 0.000 0.300 107 I C -0.932 175.337 176.117 0.254 0.000 1.017 107 I CA -1.135 60.267 61.300 0.169 0.000 1.098 107 I CB 1.481 39.482 38.000 0.003 0.000 1.279 107 I HN 0.504 nan 8.210 nan 0.000 0.437 108 F N 5.664 125.669 119.950 0.091 0.000 2.410 108 F HA 0.675 5.202 4.527 -0.001 0.000 0.349 108 F C -0.927 174.827 175.800 -0.077 0.000 1.117 108 F CA -0.530 57.439 58.000 -0.052 0.000 1.104 108 F CB 1.399 40.397 39.000 -0.003 0.000 1.122 108 F HN 0.251 nan 8.300 nan 0.000 0.483 109 V N 6.327 125.795 119.914 -0.743 0.000 2.350 109 V HA 0.614 4.735 4.120 0.001 0.000 0.285 109 V C 0.300 175.959 176.094 -0.724 0.000 1.014 109 V CA -0.551 61.478 62.300 -0.451 0.000 0.831 109 V CB 0.906 32.637 31.823 -0.154 0.000 1.000 109 V HN 1.010 nan 8.190 nan 0.000 0.433 110 G N 2.118 110.613 108.800 -0.508 0.000 2.420 110 G HA2 0.594 4.554 3.960 0.001 0.000 0.331 110 G HA3 0.594 4.554 3.960 0.001 0.000 0.331 110 G C 0.548 175.420 174.900 -0.048 0.000 1.168 110 G CA -0.220 44.701 45.100 -0.299 0.000 0.936 110 G HN 1.585 nan 8.290 nan 0.000 0.479 111 G N 0.181 108.978 108.800 -0.004 0.000 2.255 111 G HA2 -0.129 3.832 3.960 0.001 0.000 0.239 111 G HA3 -0.129 3.832 3.960 0.001 0.000 0.239 111 G C 0.188 175.081 174.900 -0.012 0.000 1.083 111 G CA 0.180 45.287 45.100 0.012 0.000 0.826 111 G HN 1.546 nan 8.290 nan 0.000 0.493 112 I N -2.616 117.937 120.570 -0.028 0.000 2.428 112 I HA 0.663 4.833 4.170 0.001 0.000 0.296 112 I C 0.641 176.732 176.117 -0.043 0.000 0.985 112 I CA -1.331 59.944 61.300 -0.041 0.000 1.260 112 I CB 1.078 39.043 38.000 -0.058 0.000 1.389 112 I HN -0.089 nan 8.210 nan 0.000 0.484 113 K N 3.511 123.881 120.400 -0.050 0.000 2.440 113 K HA 0.021 4.341 4.320 0.001 0.000 0.270 113 K C 0.900 177.475 176.600 -0.041 0.000 0.980 113 K CA -0.255 56.002 56.287 -0.049 0.000 0.953 113 K CB 0.654 33.125 32.500 -0.049 0.000 0.925 113 K HN 0.622 nan 8.250 nan 0.000 0.497 114 E N 1.648 121.830 120.200 -0.030 0.000 2.118 114 E HA -0.206 4.145 4.350 0.001 0.000 0.195 114 E C 1.068 177.663 176.600 -0.009 0.000 0.992 114 E CA 1.408 57.796 56.400 -0.020 0.000 0.804 114 E CB -0.072 29.620 29.700 -0.013 0.000 0.741 114 E HN 0.647 nan 8.360 nan 0.000 0.458 115 D N 0.483 120.883 120.400 -0.001 0.000 2.319 115 D HA -0.042 4.598 4.640 0.001 0.000 0.230 115 D C -0.079 176.259 176.300 0.063 0.000 1.094 115 D CA 0.044 54.063 54.000 0.033 0.000 0.856 115 D CB -0.412 40.415 40.800 0.044 0.000 0.915 115 D HN -0.227 nan 8.370 nan 0.000 0.517 116 T N 1.313 115.877 114.554 0.017 0.000 2.888 116 T HA 0.168 4.518 4.350 0.001 0.000 0.301 116 T C 0.166 174.939 174.700 0.122 0.000 1.001 116 T CA 0.096 62.233 62.100 0.062 0.000 1.147 116 T CB 1.128 69.977 68.868 -0.031 0.000 0.931 116 T HN 0.164 nan 8.240 nan 0.000 0.541 117 E N 1.813 122.143 120.200 0.215 0.000 2.299 117 E HA 0.249 4.599 4.350 0.001 0.000 0.265 117 E C 0.789 177.289 176.600 -0.167 0.000 0.911 117 E CA -0.845 55.530 56.400 -0.042 0.000 0.789 117 E CB 1.630 31.291 29.700 -0.065 0.000 1.246 117 E HN 0.590 nan 8.360 nan 0.000 0.427 118 E N 0.806 120.965 120.200 -0.068 0.000 2.114 118 E HA -0.290 4.060 4.350 0.001 0.000 0.199 118 E C 1.848 178.422 176.600 -0.043 0.000 1.008 118 E CA 1.687 58.070 56.400 -0.028 0.000 0.810 118 E CB -0.259 29.449 29.700 0.014 0.000 0.739 118 E HN 0.573 nan 8.360 nan 0.000 0.456 119 H N -0.260 118.773 119.070 -0.062 0.000 2.456 119 H HA -0.113 4.443 4.556 0.000 0.000 0.296 119 H C 1.630 176.943 175.328 -0.025 0.000 1.079 119 H CA 1.293 57.298 56.048 -0.071 0.000 1.322 119 H CB -0.392 29.283 29.762 -0.144 0.000 1.388 119 H HN 0.298 nan 8.280 nan 0.000 0.538 120 H N 1.062 119.820 119.070 -0.520 0.000 2.353 120 H HA -0.018 4.538 4.556 0.000 0.000 0.300 120 H C 2.730 178.038 175.328 -0.032 0.000 1.090 120 H CA 1.251 57.148 56.048 -0.252 0.000 1.327 120 H CB -0.034 29.555 29.762 -0.288 0.000 1.383 120 H HN 0.335 nan 8.280 nan 0.000 0.508 121 L N 0.102 121.411 121.223 0.142 0.000 2.056 121 L HA -0.131 4.209 4.340 0.001 0.000 0.207 121 L C 2.877 179.937 176.870 0.316 0.000 1.078 121 L CA 0.950 55.955 54.840 0.276 0.000 0.749 121 L CB -0.247 41.970 42.059 0.263 0.000 0.901 121 L HN 0.103 nan 8.230 nan 0.000 0.433 122 R N -0.025 120.593 120.500 0.196 0.000 2.073 122 R HA -0.180 4.160 4.340 0.001 0.000 0.234 122 R C 1.933 178.333 176.300 0.168 0.000 1.134 122 R CA 1.800 58.006 56.100 0.176 0.000 0.952 122 R CB -0.396 29.973 30.300 0.115 0.000 0.850 122 R HN 0.287 nan 8.270 nan 0.000 0.433 123 D N -0.651 119.841 120.400 0.153 0.000 2.149 123 D HA -0.219 4.421 4.640 0.001 0.000 0.194 123 D C 1.502 177.878 176.300 0.128 0.000 1.001 123 D CA 1.346 55.427 54.000 0.135 0.000 0.849 123 D CB -0.111 40.783 40.800 0.157 0.000 0.939 123 D HN 0.227 nan 8.370 nan 0.000 0.449 124 Y N -0.736 119.564 120.300 0.000 0.000 2.262 124 Y HA 0.007 4.557 4.550 -0.000 0.000 0.295 124 Y C 1.718 177.620 175.900 0.004 0.000 1.121 124 Y CA 1.015 59.058 58.100 -0.094 0.000 1.144 124 Y CB -0.343 37.921 38.460 -0.327 0.000 1.043 124 Y HN -0.126 nan 8.280 nan 0.000 0.528 125 F N 0.978 121.028 119.950 0.165 0.000 2.456 125 F HA -0.016 4.512 4.527 0.001 0.000 0.298 125 F C 2.166 178.148 175.800 0.304 0.000 1.104 125 F CA 1.119 59.271 58.000 0.254 0.000 1.435 125 F CB -0.547 38.672 39.000 0.365 0.000 1.078 125 F HN 0.121 nan 8.300 nan 0.000 0.546 126 E N 0.112 120.500 120.200 0.314 0.000 2.204 126 E HA -0.235 4.116 4.350 0.001 0.000 0.195 126 E C 1.910 178.588 176.600 0.130 0.000 0.990 126 E CA 0.937 57.472 56.400 0.225 0.000 0.821 126 E CB -0.276 29.499 29.700 0.125 0.000 0.750 126 E HN 0.590 nan 8.360 nan 0.000 0.477 127 Q N -0.553 119.242 119.800 -0.008 0.000 2.297 127 Q HA -0.172 4.169 4.340 0.001 0.000 0.208 127 Q C 1.042 176.872 176.000 -0.284 0.000 0.981 127 Q CA 1.132 56.808 55.803 -0.211 0.000 0.876 127 Q CB -0.096 28.381 28.738 -0.434 0.000 0.921 127 Q HN 0.481 nan 8.270 nan 0.000 0.446 128 Y N -0.484 119.829 120.300 0.022 0.000 2.478 128 Y HA 0.282 4.832 4.550 0.001 0.000 0.261 128 Y C 1.164 177.056 175.900 -0.014 0.000 1.127 128 Y CA 0.278 58.364 58.100 -0.024 0.000 1.288 128 Y CB 1.147 39.551 38.460 -0.093 0.000 1.084 128 Y HN 0.102 nan 8.280 nan 0.000 0.530 129 G N -0.149 108.808 108.800 0.262 0.000 2.324 129 G HA2 0.185 4.146 3.960 0.001 0.000 0.293 129 G HA3 0.185 4.146 3.960 0.001 0.000 0.293 129 G C -1.895 173.205 174.900 0.333 0.000 1.297 129 G CA -1.369 43.882 45.100 0.252 0.000 0.853 129 G HN -0.129 nan 8.290 nan 0.000 0.535 130 K N 0.767 121.314 120.400 0.245 0.000 2.349 130 K HA 0.514 4.834 4.320 0.001 0.000 0.289 130 K C 0.192 176.870 176.600 0.129 0.000 1.064 130 K CA -0.298 56.084 56.287 0.157 0.000 0.947 130 K CB -0.116 32.442 32.500 0.097 0.000 1.007 130 K HN 0.378 nan 8.250 nan 0.000 0.478 131 I N 4.902 125.472 120.570 0.000 0.000 2.441 131 I HA 0.058 4.228 4.170 0.001 0.000 0.287 131 I C 1.115 177.153 176.117 -0.131 0.000 1.049 131 I CA -0.215 60.949 61.300 -0.227 0.000 1.381 131 I CB 1.293 39.134 38.000 -0.264 0.000 1.409 131 I HN 0.714 nan 8.210 nan 0.000 0.523 132 E N 4.648 124.756 120.200 -0.153 0.000 2.162 132 E HA 0.185 4.535 4.350 0.001 0.000 0.193 132 E C -0.208 176.343 176.600 -0.082 0.000 0.953 132 E CA 0.780 57.134 56.400 -0.078 0.000 0.849 132 E CB 0.724 30.398 29.700 -0.042 0.000 0.810 132 E HN 0.377 nan 8.360 nan 0.000 0.470 133 V N 1.408 121.251 119.914 -0.119 0.000 2.932 133 V HA 0.426 4.546 4.120 0.001 0.000 0.307 133 V C -0.605 175.430 176.094 -0.099 0.000 1.147 133 V CA -0.681 61.570 62.300 -0.082 0.000 0.951 133 V CB 2.691 34.485 31.823 -0.049 0.000 1.031 133 V HN -0.017 nan 8.190 nan 0.000 0.426 134 I N 2.695 123.231 120.570 -0.057 0.000 2.498 134 I HA 0.566 4.737 4.170 0.001 0.000 0.290 134 I C -0.717 175.397 176.117 -0.004 0.000 1.032 134 I CA -0.428 60.847 61.300 -0.041 0.000 1.073 134 I CB 2.314 40.295 38.000 -0.033 0.000 1.251 134 I HN 0.671 nan 8.210 nan 0.000 0.426 135 E N 7.061 127.277 120.200 0.026 0.000 2.316 135 E HA 0.467 4.817 4.350 0.001 0.000 0.254 135 E C -1.067 175.522 176.600 -0.018 0.000 0.902 135 E CA -0.433 55.991 56.400 0.041 0.000 0.801 135 E CB 2.546 32.325 29.700 0.132 0.000 1.270 135 E HN 0.457 nan 8.360 nan 0.000 0.414 136 I N 3.977 124.503 120.570 -0.072 0.000 2.312 136 I HA 0.194 4.364 4.170 0.001 0.000 0.291 136 I C 0.028 176.017 176.117 -0.214 0.000 1.031 136 I CA -0.657 60.546 61.300 -0.161 0.000 1.293 136 I CB 0.520 38.455 38.000 -0.109 0.000 1.403 136 I HN 0.363 nan 8.210 nan 0.000 0.484 137 M N 5.815 125.155 119.600 -0.434 0.000 2.211 137 M HA 0.290 4.770 4.480 0.001 0.000 0.356 137 M C 0.276 176.381 176.300 -0.325 0.000 1.216 137 M CA -0.150 54.874 55.300 -0.460 0.000 1.134 137 M CB 0.539 32.550 32.600 -0.981 0.000 1.564 137 M HN 0.581 nan 8.290 nan 0.000 0.463 138 T N -1.517 112.942 114.554 -0.158 0.000 2.906 138 T HA 0.497 4.847 4.350 0.001 0.000 0.295 138 T C -0.754 173.933 174.700 -0.021 0.000 1.075 138 T CA -1.046 61.007 62.100 -0.079 0.000 1.005 138 T CB 2.033 70.872 68.868 -0.049 0.000 1.136 138 T HN 0.517 nan 8.240 nan 0.000 0.498 139 D N 0.347 120.750 120.400 0.006 0.000 2.389 139 D HA 0.161 4.801 4.640 0.001 0.000 0.247 139 D C 0.040 176.355 176.300 0.026 0.000 1.128 139 D CA -0.298 53.722 54.000 0.033 0.000 0.884 139 D CB 0.639 41.460 40.800 0.036 0.000 1.194 139 D HN 0.404 nan 8.370 nan 0.000 0.441 140 R N 2.716 123.238 120.500 0.036 0.000 2.399 140 R HA 0.382 4.722 4.340 0.001 0.000 0.324 140 R C 1.285 177.599 176.300 0.022 0.000 1.030 140 R CA 0.518 56.635 56.100 0.029 0.000 0.984 140 R CB 0.177 30.498 30.300 0.035 0.000 0.961 140 R HN 0.763 nan 8.270 nan 0.000 0.433 141 G N 1.165 109.974 108.800 0.016 0.000 2.299 141 G HA2 -0.386 3.575 3.960 0.001 0.000 0.237 141 G HA3 -0.386 3.575 3.960 0.001 0.000 0.237 141 G C 0.950 175.858 174.900 0.012 0.000 1.027 141 G CA 0.625 45.733 45.100 0.014 0.000 0.619 141 G HN 0.563 nan 8.290 nan 0.000 0.513 142 S N 0.101 115.809 115.700 0.014 0.000 2.421 142 S HA 0.364 4.834 4.470 0.001 0.000 0.224 142 S C 2.400 177.005 174.600 0.009 0.000 1.035 142 S CA 2.125 60.333 58.200 0.013 0.000 0.953 142 S CB -0.377 62.833 63.200 0.017 0.000 0.810 142 S HN 2.439 nan 8.310 nan 0.000 0.497 143 G N 1.056 109.860 108.800 0.006 0.000 2.225 143 G HA2 -0.209 3.752 3.960 0.001 0.000 0.254 143 G HA3 -0.209 3.752 3.960 0.001 0.000 0.254 143 G C 0.070 174.968 174.900 -0.003 0.000 0.988 143 G CA 0.353 45.453 45.100 0.001 0.000 0.625 143 G HN 0.507 nan 8.290 nan 0.000 0.527 144 K N 0.854 121.255 120.400 0.001 0.000 2.436 144 K HA 0.275 4.595 4.320 0.001 0.000 0.275 144 K C 0.625 177.218 176.600 -0.011 0.000 0.999 144 K CA -0.012 56.275 56.287 0.000 0.000 0.980 144 K CB 0.710 33.216 32.500 0.010 0.000 0.919 144 K HN 0.193 nan 8.250 nan 0.000 0.484 145 K N 1.966 122.355 120.400 -0.019 0.000 2.350 145 K HA 0.049 4.369 4.320 0.001 0.000 0.279 145 K C 1.106 177.689 176.600 -0.029 0.000 1.027 145 K CA 0.360 56.620 56.287 -0.046 0.000 0.969 145 K CB 0.482 32.956 32.500 -0.043 0.000 0.954 145 K HN 0.363 nan 8.250 nan 0.000 0.474 146 R N 1.432 121.892 120.500 -0.066 0.000 2.334 146 R HA 0.132 4.472 4.340 0.001 0.000 0.216 146 R C 0.480 176.858 176.300 0.131 0.000 0.905 146 R CA 0.518 56.646 56.100 0.048 0.000 1.064 146 R CB 0.420 30.787 30.300 0.111 0.000 1.046 146 R HN 0.952 nan 8.270 nan 0.000 0.508 147 G N 1.690 110.495 108.800 0.008 0.000 2.137 147 G HA2 -0.281 3.679 3.960 0.001 0.000 0.237 147 G HA3 -0.281 3.679 3.960 0.001 0.000 0.237 147 G C -0.114 174.840 174.900 0.090 0.000 1.002 147 G CA 0.460 45.588 45.100 0.047 0.000 0.702 147 G HN 0.418 nan 8.290 nan 0.000 0.515 148 F N -2.296 117.552 119.950 -0.171 0.000 2.713 148 F HA 0.904 5.430 4.527 -0.000 0.000 0.311 148 F C -0.363 175.203 175.800 -0.390 0.000 1.141 148 F CA -0.974 56.802 58.000 -0.374 0.000 0.939 148 F CB 0.853 39.559 39.000 -0.490 0.000 1.325 148 F HN 0.967 nan 8.300 nan 0.000 0.453 149 A N 0.874 123.406 122.820 -0.480 0.000 2.588 149 A HA 0.864 5.185 4.320 0.001 0.000 0.290 149 A C -2.387 174.845 177.584 -0.586 0.000 1.136 149 A CA -0.770 50.989 52.037 -0.463 0.000 0.681 149 A CB 1.327 20.183 19.000 -0.240 0.000 1.282 149 A HN 0.720 nan 8.150 nan 0.000 0.421 150 F N -0.285 119.642 119.950 -0.038 0.000 2.540 150 F HA 0.643 5.172 4.527 0.002 0.000 0.317 150 F C -0.203 175.538 175.800 -0.099 0.000 1.104 150 F CA -0.632 57.359 58.000 -0.015 0.000 0.913 150 F CB 2.570 41.601 39.000 0.052 0.000 1.170 150 F HN 0.305 nan 8.300 nan 0.000 0.450 151 V N 1.952 121.882 119.914 0.026 0.000 2.577 151 V HA 0.526 4.646 4.120 0.001 0.000 0.303 151 V C -0.552 175.425 176.094 -0.195 0.000 1.042 151 V CA -0.672 61.509 62.300 -0.198 0.000 0.872 151 V CB 2.090 33.635 31.823 -0.462 0.000 0.998 151 V HN 0.793 nan 8.190 nan 0.000 0.423 152 T N 5.406 119.807 114.554 -0.256 0.000 2.797 152 T HA 0.734 5.084 4.350 0.001 0.000 0.279 152 T C -0.648 173.861 174.700 -0.318 0.000 0.991 152 T CA -0.067 61.949 62.100 -0.140 0.000 0.979 152 T CB 0.846 69.680 68.868 -0.055 0.000 0.943 152 T HN 0.289 nan 8.240 nan 0.000 0.444 153 F N 0.629 120.572 119.950 -0.012 0.000 2.585 153 F HA 0.419 4.947 4.527 0.002 0.000 0.350 153 F C 1.560 177.366 175.800 0.009 0.000 1.074 153 F CA -1.134 56.866 58.000 -0.000 0.000 1.032 153 F CB 0.848 39.846 39.000 -0.003 0.000 1.330 153 F HN 0.456 nan 8.300 nan 0.000 0.495 154 D N -0.555 119.976 120.400 0.219 0.000 2.360 154 D HA -0.017 4.623 4.640 0.001 0.000 0.210 154 D C -0.760 175.600 176.300 0.100 0.000 1.047 154 D CA 0.745 54.817 54.000 0.120 0.000 0.854 154 D CB 0.229 41.080 40.800 0.085 0.000 0.936 154 D HN 0.357 nan 8.370 nan 0.000 0.514 155 D N -1.053 119.411 120.400 0.106 0.000 2.757 155 D HA 0.025 4.666 4.640 0.001 0.000 0.249 155 D C 1.058 177.332 176.300 -0.044 0.000 1.168 155 D CA -0.529 53.468 54.000 -0.005 0.000 0.870 155 D CB 1.075 41.841 40.800 -0.058 0.000 1.411 155 D HN 0.049 nan 8.370 nan 0.000 0.525 156 H N 1.951 121.039 119.070 0.030 0.000 2.489 156 H HA -0.050 4.506 4.556 0.000 0.000 0.293 156 H C 1.016 176.326 175.328 -0.030 0.000 1.066 156 H CA 1.797 57.850 56.048 0.007 0.000 1.305 156 H CB 0.097 29.868 29.762 0.015 0.000 1.386 156 H HN 0.341 nan 8.280 nan 0.000 0.551 157 D N 0.156 120.174 120.400 -0.636 0.000 2.219 157 D HA -0.116 4.524 4.640 0.001 0.000 0.205 157 D C 1.880 178.071 176.300 -0.182 0.000 0.970 157 D CA 1.287 55.086 54.000 -0.335 0.000 0.851 157 D CB -0.077 40.517 40.800 -0.342 0.000 0.943 157 D HN 0.422 nan 8.370 nan 0.000 0.488 158 S N -0.940 114.619 115.700 -0.236 0.000 2.368 158 S HA -0.124 4.347 4.470 0.001 0.000 0.225 158 S C 2.164 176.463 174.600 -0.501 0.000 1.030 158 S CA 0.892 58.877 58.200 -0.358 0.000 0.999 158 S CB -0.243 62.633 63.200 -0.541 0.000 0.844 158 S HN 0.167 nan 8.310 nan 0.000 0.459 159 V N 2.623 122.287 119.914 -0.417 0.000 2.295 159 V HA -0.177 3.943 4.120 0.001 0.000 0.246 159 V C 2.096 178.097 176.094 -0.155 0.000 1.049 159 V CA 1.799 63.921 62.300 -0.296 0.000 1.024 159 V CB -0.722 31.049 31.823 -0.088 0.000 0.648 159 V HN 0.390 nan 8.190 nan 0.000 0.447 160 D N 0.018 120.387 120.400 -0.052 0.000 2.117 160 D HA -0.167 4.474 4.640 0.001 0.000 0.197 160 D C 2.216 178.508 176.300 -0.012 0.000 0.987 160 D CA 1.198 55.202 54.000 0.007 0.000 0.829 160 D CB -0.241 40.611 40.800 0.087 0.000 0.961 160 D HN 0.401 nan 8.370 nan 0.000 0.460 161 K N 0.167 120.547 120.400 -0.034 0.000 2.097 161 K HA -0.080 4.240 4.320 0.001 0.000 0.206 161 K C 2.287 178.875 176.600 -0.019 0.000 1.049 161 K CA 0.608 56.907 56.287 0.021 0.000 0.933 161 K CB -0.011 32.543 32.500 0.088 0.000 0.717 161 K HN 0.194 nan 8.250 nan 0.000 0.442 162 I N 0.519 120.959 120.570 -0.217 0.000 2.162 162 I HA -0.224 3.946 4.170 0.001 0.000 0.238 162 I C 2.284 178.387 176.117 -0.023 0.000 1.076 162 I CA 0.872 61.976 61.300 -0.327 0.000 1.353 162 I CB -0.370 37.302 38.000 -0.546 0.000 1.063 162 I HN -0.025 nan 8.210 nan 0.000 0.408 163 V N 0.600 120.492 119.914 -0.036 0.000 2.720 163 V HA -0.192 3.929 4.120 0.001 0.000 0.256 163 V C 2.222 178.363 176.094 0.078 0.000 1.082 163 V CA 1.679 64.009 62.300 0.050 0.000 1.101 163 V CB -1.203 30.629 31.823 0.016 0.000 0.693 163 V HN 0.548 nan 8.190 nan 0.000 0.479 164 I N -2.341 118.266 120.570 0.062 0.000 2.676 164 I HA 0.026 4.197 4.170 0.001 0.000 0.259 164 I C 1.286 177.433 176.117 0.050 0.000 1.194 164 I CA 0.619 61.951 61.300 0.054 0.000 1.473 164 I CB -0.497 37.537 38.000 0.057 0.000 1.096 164 I HN 0.284 nan 8.210 nan 0.000 0.443 165 Q N 2.180 122.034 119.800 0.091 0.000 2.306 165 Q HA 0.135 4.475 4.340 0.001 0.000 0.241 165 Q C 0.601 176.533 176.000 -0.113 0.000 0.948 165 Q CA 0.126 55.941 55.803 0.020 0.000 0.886 165 Q CB 2.066 30.858 28.738 0.090 0.000 1.227 165 Q HN 0.326 nan 8.270 nan 0.000 0.457 166 K N 0.940 121.163 120.400 -0.295 0.000 2.128 166 K HA 0.003 4.324 4.320 0.001 0.000 0.202 166 K C -0.241 175.935 176.600 -0.706 0.000 1.050 166 K CA 0.854 56.821 56.287 -0.533 0.000 0.966 166 K CB 0.406 32.413 32.500 -0.822 0.000 0.759 166 K HN 0.372 nan 8.250 nan 0.000 0.454 167 Y N 0.169 120.276 120.300 -0.323 0.000 2.420 167 Y HA 0.372 4.922 4.550 0.000 0.000 0.334 167 Y C -0.366 175.135 175.900 -0.665 0.000 1.094 167 Y CA -0.958 56.936 58.100 -0.344 0.000 1.126 167 Y CB 1.545 39.907 38.460 -0.164 0.000 1.217 167 Y HN 0.016 nan 8.280 nan 0.000 0.462 168 H N 0.756 119.865 119.070 0.066 0.000 3.017 168 H HA 0.311 4.868 4.556 0.001 0.000 0.340 168 H C -1.190 173.838 175.328 -0.500 0.000 1.014 168 H CA -0.779 55.087 56.048 -0.302 0.000 1.341 168 H CB 1.932 31.592 29.762 -0.169 0.000 1.739 168 H HN 0.520 nan 8.280 nan 0.000 0.506 169 T N 3.318 117.455 114.554 -0.696 0.000 2.749 169 T HA 0.420 4.770 4.350 0.001 0.000 0.287 169 T C 0.181 174.561 174.700 -0.533 0.000 0.970 169 T CA -0.557 61.274 62.100 -0.449 0.000 0.980 169 T CB 0.987 69.699 68.868 -0.259 0.000 0.924 169 T HN 0.189 nan 8.240 nan 0.000 0.456 170 V N 4.229 123.953 119.914 -0.317 0.000 2.577 170 V HA 0.459 4.579 4.120 0.001 0.000 0.303 170 V C 0.382 176.367 176.094 -0.182 0.000 1.042 170 V CA -1.007 61.164 62.300 -0.215 0.000 0.872 170 V CB 1.584 33.315 31.823 -0.154 0.000 0.998 170 V HN 0.976 nan 8.190 nan 0.000 0.423 171 N N 3.727 122.293 118.700 -0.224 0.000 2.738 171 N HA -0.197 4.544 4.740 0.001 0.000 0.249 171 N C 1.055 176.405 175.510 -0.267 0.000 1.047 171 N CA 1.855 54.644 53.050 -0.435 0.000 0.707 171 N CB -1.036 37.080 38.487 -0.617 0.000 0.937 171 N HN 1.777 nan 8.380 nan 0.000 0.545 172 G N -1.527 107.118 108.800 -0.259 0.000 2.212 172 G HA2 -0.316 3.644 3.960 0.001 0.000 0.266 172 G HA3 -0.316 3.644 3.960 0.001 0.000 0.266 172 G C -0.072 174.406 174.900 -0.704 0.000 0.978 172 G CA 0.889 45.735 45.100 -0.423 0.000 0.632 172 G HN 0.794 nan 8.290 nan 0.000 0.537 173 H N -0.304 118.691 119.070 -0.126 0.000 2.928 173 H HA 0.341 4.897 4.556 0.000 0.000 0.371 173 H C -0.111 175.149 175.328 -0.114 0.000 1.186 173 H CA -0.686 55.297 56.048 -0.108 0.000 1.134 173 H CB 1.091 30.800 29.762 -0.089 0.000 1.824 173 H HN 0.216 nan 8.280 nan 0.000 0.554 174 N N 1.115 119.840 118.700 0.041 0.000 2.454 174 N HA 0.069 4.809 4.740 0.001 0.000 0.254 174 N C -0.417 175.119 175.510 0.042 0.000 1.228 174 N CA 0.279 53.338 53.050 0.015 0.000 0.900 174 N CB 0.635 39.145 38.487 0.039 0.000 1.089 174 N HN 0.585 nan 8.380 nan 0.000 0.449 175 C N 1.064 120.395 119.300 0.052 0.000 2.898 175 C HA 0.546 5.006 4.460 0.001 0.000 0.304 175 C C -0.051 175.022 174.990 0.139 0.000 1.237 175 C CA -1.122 57.936 59.018 0.067 0.000 1.529 175 C CB 1.014 28.773 27.740 0.032 0.000 2.021 175 C HN 0.771 nan 8.230 nan 0.000 0.474 176 E N 0.932 121.207 120.200 0.125 0.000 2.249 176 E HA 0.633 4.984 4.350 0.001 0.000 0.280 176 E C -1.259 175.444 176.600 0.172 0.000 1.016 176 E CA -0.377 56.123 56.400 0.167 0.000 0.830 176 E CB 1.373 31.164 29.700 0.152 0.000 1.081 176 E HN 0.656 nan 8.360 nan 0.000 0.395 177 V N 5.110 125.150 119.914 0.209 0.000 2.531 177 V HA 0.508 4.629 4.120 0.001 0.000 0.301 177 V C -0.336 175.842 176.094 0.140 0.000 1.034 177 V CA -0.695 61.687 62.300 0.136 0.000 0.865 177 V CB 1.649 33.468 31.823 -0.007 0.000 0.995 177 V HN 0.727 nan 8.190 nan 0.000 0.424 178 R N 2.311 122.920 120.500 0.181 0.000 2.888 178 R HA 0.588 4.929 4.340 0.001 0.000 0.264 178 R C -0.760 175.617 176.300 0.127 0.000 1.045 178 R CA -1.019 55.161 56.100 0.134 0.000 0.962 178 R CB 1.968 32.342 30.300 0.123 0.000 1.210 178 R HN 0.545 nan 8.270 nan 0.000 0.479 179 K N 0.867 121.310 120.400 0.071 0.000 2.350 179 K HA 0.290 4.610 4.320 0.001 0.000 0.279 179 K C -0.394 176.271 176.600 0.109 0.000 1.027 179 K CA -0.124 56.206 56.287 0.072 0.000 0.969 179 K CB 1.020 33.535 32.500 0.025 0.000 0.954 179 K HN 0.603 nan 8.250 nan 0.000 0.474 180 A N 4.464 127.380 122.820 0.161 0.000 2.409 180 A HA 0.275 4.595 4.320 0.001 0.000 0.267 180 A C -0.242 177.388 177.584 0.077 0.000 1.127 180 A CA -0.325 51.839 52.037 0.211 0.000 0.795 180 A CB -0.048 19.116 19.000 0.274 0.000 1.061 180 A HN 0.623 nan 8.150 nan 0.000 0.502 181 L N 2.808 124.054 121.223 0.038 0.000 2.334 181 L HA 0.425 4.765 4.340 0.001 0.000 0.276 181 L C 0.972 177.823 176.870 -0.030 0.000 1.014 181 L CA -0.678 54.150 54.840 -0.019 0.000 0.815 181 L CB 1.950 43.977 42.059 -0.054 0.000 1.268 181 L HN 0.899 nan 8.230 nan 0.000 0.428 182 S N 1.462 117.137 115.700 -0.042 0.000 2.596 182 S HA 0.129 4.599 4.470 0.001 0.000 0.260 182 S C 0.891 175.465 174.600 -0.044 0.000 1.336 182 S CA -0.473 57.697 58.200 -0.049 0.000 0.993 182 S CB 0.889 64.062 63.200 -0.045 0.000 0.923 182 S HN 0.651 nan 8.310 nan 0.000 0.567 183 K N 0.692 121.070 120.400 -0.037 0.000 2.103 183 K HA -0.184 4.137 4.320 0.001 0.000 0.207 183 K C 2.441 179.020 176.600 -0.035 0.000 1.048 183 K CA 1.879 58.147 56.287 -0.031 0.000 0.930 183 K CB -0.303 32.185 32.500 -0.019 0.000 0.716 183 K HN 0.645 nan 8.250 nan 0.000 0.444 184 Q N 0.646 120.426 119.800 -0.033 0.000 2.083 184 Q HA -0.135 4.206 4.340 0.001 0.000 0.198 184 Q C 1.941 177.919 176.000 -0.037 0.000 0.969 184 Q CA 1.173 56.958 55.803 -0.031 0.000 0.838 184 Q CB 0.084 28.806 28.738 -0.027 0.000 0.900 184 Q HN 0.370 nan 8.270 nan 0.000 0.436 185 E N 0.425 120.600 120.200 -0.041 0.000 2.051 185 E HA -0.188 4.162 4.350 0.001 0.000 0.192 185 E C 1.999 178.567 176.600 -0.054 0.000 0.991 185 E CA 1.213 57.586 56.400 -0.045 0.000 0.799 185 E CB -0.074 29.598 29.700 -0.046 0.000 0.748 185 E HN 0.380 nan 8.360 nan 0.000 0.449 186 M N 0.347 119.910 119.600 -0.062 0.000 2.175 186 M HA -0.104 4.376 4.480 0.001 0.000 0.264 186 M C 2.534 178.796 176.300 -0.064 0.000 1.063 186 M CA 1.180 56.434 55.300 -0.075 0.000 1.119 186 M CB -0.262 32.281 32.600 -0.096 0.000 1.377 186 M HN 0.112 nan 8.290 nan 0.000 0.415 187 A N -0.005 122.784 122.820 -0.052 0.000 1.940 187 A HA -0.140 4.180 4.320 0.001 0.000 0.219 187 A C 2.262 179.822 177.584 -0.040 0.000 1.176 187 A CA 2.114 54.125 52.037 -0.042 0.000 0.631 187 A CB -0.732 18.248 19.000 -0.034 0.000 0.814 187 A HN 0.460 nan 8.150 nan 0.000 0.446 188 S N -0.826 114.850 115.700 -0.040 0.000 2.481 188 S HA 0.225 4.695 4.470 0.001 0.000 0.231 188 S C 1.611 176.186 174.600 -0.042 0.000 0.996 188 S CA 0.753 58.931 58.200 -0.037 0.000 0.942 188 S CB -0.012 63.167 63.200 -0.035 0.000 0.768 188 S HN 0.779 nan 8.310 nan 0.000 0.520 189 A N 0.323 123.113 122.820 -0.050 0.000 2.470 189 A HA 0.515 4.835 4.320 0.001 0.000 0.251 189 A C 0.931 178.481 177.584 -0.057 0.000 1.245 189 A CA -0.250 51.753 52.037 -0.056 0.000 0.932 189 A CB 0.246 19.205 19.000 -0.068 0.000 1.037 189 A HN 0.291 nan 8.150 nan 0.000 0.522 190 S N 0.000 115.668 115.700 -0.053 0.000 2.498 190 S HA 0.000 4.470 4.470 0.001 0.000 0.327 190 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 190 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517