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 2cno_1_A DATA FIRST_RESID 29 DATA SEQUENCE SGISLDNSYK MDYPEMGLCI IINNKNFHKS TGMTSRSGTD VDAANLRETF DATA SEQUENCE RNLKYEVRNK NDLTREEIVE LMRDVSKEDH SKRSSFVCVL LSHGEEGIIF DATA SEQUENCE GTNGPVDLKK ITNFFRGDRC RSLTGKPKLF IIQACRGTEL DCGIETD 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.598 174.600 -0.003 0.000 1.055 29 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 29 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 30 G N -0.208 108.590 108.800 -0.003 0.000 2.588 30 G HA2 0.570 4.530 3.960 0.000 0.000 0.278 30 G HA3 0.570 4.530 3.960 0.000 0.000 0.278 30 G C -0.064 174.835 174.900 -0.003 0.000 1.307 30 G CA -1.151 43.947 45.100 -0.003 0.000 1.016 30 G HN 0.817 nan 8.290 nan 0.000 0.503 31 I N 0.409 120.978 120.570 -0.003 0.000 2.821 31 I HA 0.011 4.181 4.170 0.000 0.000 0.294 31 I C 0.776 176.891 176.117 -0.004 0.000 1.210 31 I CA 0.677 61.976 61.300 -0.003 0.000 1.430 31 I CB 0.791 38.789 38.000 -0.003 0.000 1.356 31 I HN 0.227 nan 8.210 nan 0.000 0.563 32 S N 6.492 122.190 115.700 -0.004 0.000 2.456 32 S HA 0.519 4.989 4.470 0.000 0.000 0.316 32 S C 0.603 175.200 174.600 -0.005 0.000 1.089 32 S CA -0.767 57.431 58.200 -0.004 0.000 1.101 32 S CB 0.928 64.126 63.200 -0.004 0.000 0.995 32 S HN 0.568 nan 8.310 nan 0.000 0.468 33 L N 2.521 123.740 121.223 -0.007 0.000 2.425 33 L HA 0.306 4.646 4.340 0.000 0.000 0.215 33 L C 0.011 176.871 176.870 -0.016 0.000 1.065 33 L CA -0.021 54.812 54.840 -0.011 0.000 0.842 33 L CB -0.200 41.852 42.059 -0.011 0.000 1.033 33 L HN 0.593 nan 8.230 nan 0.000 0.474 34 D N 1.228 121.618 120.400 -0.016 0.000 2.697 34 D HA -0.186 4.454 4.640 0.000 0.000 0.238 34 D C 0.362 176.631 176.300 -0.051 0.000 1.152 34 D CA 0.439 54.424 54.000 -0.025 0.000 0.666 34 D CB -1.023 39.767 40.800 -0.017 0.000 1.037 34 D HN 0.363 nan 8.370 nan 0.000 0.423 35 N N -0.560 118.110 118.700 -0.049 0.000 2.325 35 N HA -0.023 4.717 4.740 0.000 0.000 0.182 35 N C 0.534 175.983 175.510 -0.102 0.000 1.088 35 N CA 0.430 53.438 53.050 -0.069 0.000 0.879 35 N CB 0.565 39.027 38.487 -0.042 0.000 0.983 35 N HN 0.432 nan 8.380 nan 0.000 0.471 36 S N -0.596 115.056 115.700 -0.080 0.000 2.542 36 S HA 0.460 4.930 4.470 0.000 0.000 0.293 36 S C -0.616 173.964 174.600 -0.034 0.000 1.089 36 S CA -0.811 57.349 58.200 -0.067 0.000 0.961 36 S CB 1.258 64.466 63.200 0.014 0.000 1.062 36 S HN -0.015 nan 8.310 nan 0.000 0.483 37 Y N 1.791 122.127 120.300 0.060 0.000 2.683 37 Y HA 0.175 4.725 4.550 0.000 0.000 0.340 37 Y C 1.185 177.139 175.900 0.091 0.000 1.245 37 Y CA 0.236 58.385 58.100 0.082 0.000 1.485 37 Y CB 0.576 39.090 38.460 0.090 0.000 1.328 37 Y HN 0.719 nan 8.280 nan 0.000 0.603 38 K N 3.655 124.240 120.400 0.307 0.000 2.338 38 K HA 0.104 4.424 4.320 0.000 0.000 0.290 38 K C -0.233 176.533 176.600 0.276 0.000 1.069 38 K CA -0.122 56.292 56.287 0.211 0.000 0.941 38 K CB 0.115 32.713 32.500 0.164 0.000 1.023 38 K HN 0.657 nan 8.250 nan 0.000 0.477 39 M N 3.760 123.472 119.600 0.186 0.000 2.589 39 M HA 0.040 4.520 4.480 0.000 0.000 0.344 39 M C -0.352 176.021 176.300 0.121 0.000 1.168 39 M CA 0.014 55.419 55.300 0.175 0.000 0.956 39 M CB 0.317 32.995 32.600 0.131 0.000 1.370 39 M HN 0.567 nan 8.290 nan 0.000 0.518 40 D N -0.971 119.478 120.400 0.082 0.000 2.559 40 D HA 0.064 4.705 4.640 0.000 0.000 0.234 40 D C -0.002 176.300 176.300 0.002 0.000 1.226 40 D CA -0.330 53.683 54.000 0.021 0.000 0.830 40 D CB -0.453 40.333 40.800 -0.023 0.000 1.028 40 D HN 0.070 nan 8.370 nan 0.000 0.492 41 Y N 0.897 121.198 120.300 0.002 0.000 2.335 41 Y HA 0.169 4.719 4.550 -0.000 0.000 0.348 41 Y C -0.784 175.109 175.900 -0.011 0.000 1.280 41 Y CA -1.466 56.636 58.100 0.003 0.000 1.504 41 Y CB 0.024 38.491 38.460 0.010 0.000 1.366 41 Y HN -0.132 nan 8.280 nan 0.000 0.621 42 P HA -0.157 nan 4.420 nan 0.000 0.217 42 P C -0.821 176.511 177.300 0.053 0.000 1.148 42 P CA 1.708 64.856 63.100 0.080 0.000 0.828 42 P CB 0.278 32.023 31.700 0.076 0.000 0.783 43 E N -2.217 118.022 120.200 0.064 0.000 2.266 43 E HA 0.254 4.604 4.350 0.000 0.000 0.268 43 E C 0.664 177.232 176.600 -0.055 0.000 0.879 43 E CA -0.742 55.656 56.400 -0.004 0.000 0.762 43 E CB 1.259 30.957 29.700 -0.003 0.000 1.199 43 E HN -0.185 nan 8.360 nan 0.000 0.422 44 M N 0.853 120.339 119.600 -0.190 0.000 2.175 44 M HA 0.079 4.559 4.480 0.000 0.000 0.264 44 M C 0.913 176.997 176.300 -0.360 0.000 1.063 44 M CA 1.400 56.458 55.300 -0.403 0.000 1.119 44 M CB -0.849 31.231 32.600 -0.866 0.000 1.377 44 M HN 0.843 nan 8.290 nan 0.000 0.415 45 G N -0.309 108.365 108.800 -0.209 0.000 2.343 45 G HA2 0.034 3.994 3.960 0.000 0.000 0.465 45 G HA3 0.034 3.994 3.960 0.000 0.000 0.465 45 G C -1.252 173.759 174.900 0.185 0.000 1.282 45 G CA -1.028 44.101 45.100 0.049 0.000 0.996 45 G HN 0.221 nan 8.290 nan 0.000 0.521 46 L N -0.653 120.728 121.223 0.263 0.000 2.375 46 L HA 0.623 4.964 4.340 0.000 0.000 0.271 46 L C 0.444 177.278 176.870 -0.060 0.000 1.107 46 L CA -0.706 54.243 54.840 0.181 0.000 0.806 46 L CB 1.684 43.920 42.059 0.296 0.000 1.146 46 L HN 0.752 nan 8.230 nan 0.000 0.447 47 C N 4.997 124.199 119.300 -0.164 0.000 2.437 47 C HA 0.470 4.930 4.460 0.000 0.000 0.307 47 C C -0.175 174.595 174.990 -0.367 0.000 1.093 47 C CA -0.686 58.032 59.018 -0.500 0.000 1.463 47 C CB -0.592 26.807 27.740 -0.569 0.000 1.926 47 C HN 0.530 nan 8.230 nan 0.000 0.420 48 I N 6.945 127.262 120.570 -0.421 0.000 2.312 48 I HA 0.337 4.507 4.170 0.000 0.000 0.291 48 I C 0.249 176.225 176.117 -0.235 0.000 1.031 48 I CA -0.256 60.915 61.300 -0.214 0.000 1.293 48 I CB 0.849 38.806 38.000 -0.072 0.000 1.403 48 I HN 0.557 nan 8.210 nan 0.000 0.484 49 I N 7.466 127.944 120.570 -0.154 0.000 2.328 49 I HA 0.364 4.534 4.170 0.000 0.000 0.287 49 I C 0.074 176.155 176.117 -0.060 0.000 1.012 49 I CA -0.351 60.874 61.300 -0.126 0.000 1.195 49 I CB 1.250 39.188 38.000 -0.103 0.000 1.350 49 I HN 0.324 nan 8.210 nan 0.000 0.464 50 I N 5.897 126.443 120.570 -0.040 0.000 2.306 50 I HA 0.189 4.359 4.170 0.000 0.000 0.288 50 I C -0.130 175.982 176.117 -0.007 0.000 1.036 50 I CA -0.293 61.002 61.300 -0.009 0.000 1.221 50 I CB 0.851 38.864 38.000 0.021 0.000 1.385 50 I HN 0.523 nan 8.210 nan 0.000 0.472 51 N N 5.994 124.684 118.700 -0.017 0.000 2.546 51 N HA 0.229 4.969 4.740 0.000 0.000 0.238 51 N C -0.991 174.493 175.510 -0.042 0.000 0.984 51 N CA -0.419 52.620 53.050 -0.017 0.000 0.935 51 N CB 0.516 38.992 38.487 -0.017 0.000 1.122 51 N HN 0.336 nan 8.380 nan 0.000 0.510 52 N N 2.652 121.326 118.700 -0.043 0.000 2.485 52 N HA 0.154 4.894 4.740 0.000 0.000 0.243 52 N C 0.430 175.862 175.510 -0.131 0.000 0.987 52 N CA -0.182 52.764 53.050 -0.175 0.000 0.940 52 N CB 1.742 40.096 38.487 -0.222 0.000 1.122 52 N HN 0.615 nan 8.380 nan 0.000 0.509 53 K N 1.615 121.926 120.400 -0.149 0.000 2.306 53 K HA 0.219 4.539 4.320 0.000 0.000 0.200 53 K C -0.388 176.250 176.600 0.063 0.000 1.083 53 K CA 0.342 56.637 56.287 0.012 0.000 0.959 53 K CB 0.452 32.956 32.500 0.008 0.000 0.994 53 K HN 0.338 nan 8.250 nan 0.000 0.492 54 N N 0.803 119.437 118.700 -0.111 0.000 2.408 54 N HA 0.225 4.965 4.740 0.000 0.000 0.280 54 N C -1.310 174.100 175.510 -0.167 0.000 1.002 54 N CA -0.232 52.822 53.050 0.008 0.000 0.907 54 N CB 1.205 39.703 38.487 0.018 0.000 1.161 54 N HN -0.070 nan 8.380 nan 0.000 0.488 55 F N 0.091 120.115 119.950 0.122 0.000 2.507 55 F HA 0.318 4.845 4.527 0.001 0.000 0.327 55 F C 1.298 177.221 175.800 0.205 0.000 1.068 55 F CA -0.738 57.348 58.000 0.143 0.000 0.965 55 F CB 0.779 39.839 39.000 0.099 0.000 1.192 55 F HN 0.257 nan 8.300 nan 0.000 0.476 56 H N 1.764 120.948 119.070 0.189 0.000 3.034 56 H HA -0.021 4.535 4.556 0.000 0.000 0.324 56 H C 1.228 176.620 175.328 0.107 0.000 1.015 56 H CA 0.022 56.139 56.048 0.115 0.000 1.429 56 H CB 1.097 30.916 29.762 0.095 0.000 1.429 56 H HN 0.660 nan 8.280 nan 0.000 0.585 57 K N 2.150 122.646 120.400 0.160 0.000 2.089 57 K HA -0.230 4.090 4.320 0.000 0.000 0.210 57 K C 2.002 178.653 176.600 0.084 0.000 1.048 57 K CA 1.957 58.301 56.287 0.095 0.000 0.926 57 K CB -0.080 32.448 32.500 0.047 0.000 0.714 57 K HN 0.666 nan 8.250 nan 0.000 0.448 58 S N -0.229 115.532 115.700 0.101 0.000 2.465 58 S HA -0.146 4.324 4.470 0.000 0.000 0.241 58 S C 1.902 176.546 174.600 0.073 0.000 1.000 58 S CA 1.594 59.843 58.200 0.080 0.000 0.964 58 S CB -0.783 62.472 63.200 0.092 0.000 0.763 58 S HN 0.602 nan 8.310 nan 0.000 0.512 59 T N -2.222 112.388 114.554 0.094 0.000 3.014 59 T HA 0.368 4.718 4.350 0.000 0.000 0.263 59 T C 1.820 176.494 174.700 -0.043 0.000 1.078 59 T CA 0.920 63.047 62.100 0.044 0.000 1.135 59 T CB -0.861 68.055 68.868 0.081 0.000 0.895 59 T HN 1.189 nan 8.240 nan 0.000 0.480 60 G N 1.507 110.291 108.800 -0.027 0.000 2.148 60 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 60 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 60 G C 0.029 174.829 174.900 -0.167 0.000 0.981 60 G CA 0.375 45.431 45.100 -0.074 0.000 0.670 60 G HN 0.603 nan 8.290 nan 0.000 0.528 61 M N 2.037 121.499 119.600 -0.230 0.000 2.216 61 M HA 0.381 4.861 4.480 0.000 0.000 0.356 61 M C 1.300 177.461 176.300 -0.231 0.000 1.205 61 M CA 0.166 55.172 55.300 -0.490 0.000 1.122 61 M CB 0.987 33.041 32.600 -0.910 0.000 1.571 61 M HN 0.391 nan 8.290 nan 0.000 0.464 62 T N 0.097 114.533 114.554 -0.198 0.000 2.868 62 T HA 0.302 4.653 4.350 0.000 0.000 0.292 62 T C 0.396 175.230 174.700 0.224 0.000 1.028 62 T CA -1.091 61.029 62.100 0.035 0.000 1.059 62 T CB 0.651 69.535 68.868 0.027 0.000 0.991 62 T HN 0.720 nan 8.240 nan 0.000 0.531 63 S N 1.386 117.210 115.700 0.206 0.000 2.564 63 S HA 0.277 4.747 4.470 0.000 0.000 0.278 63 S C 0.062 174.765 174.600 0.172 0.000 1.333 63 S CA -1.013 57.337 58.200 0.250 0.000 1.048 63 S CB 0.167 63.461 63.200 0.156 0.000 0.900 63 S HN 0.738 nan 8.310 nan 0.000 0.505 64 R N 2.209 122.806 120.500 0.161 0.000 3.171 64 R HA 0.210 4.550 4.340 0.000 0.000 0.241 64 R C 0.188 176.509 176.300 0.036 0.000 1.421 64 R CA -0.168 55.955 56.100 0.037 0.000 1.444 64 R CB 0.060 30.345 30.300 -0.026 0.000 1.247 64 R HN 0.849 nan 8.270 nan 0.000 0.636 65 S N 0.078 115.799 115.700 0.035 0.000 2.552 65 S HA 0.229 4.699 4.470 0.000 0.000 0.289 65 S C 1.382 175.990 174.600 0.014 0.000 1.304 65 S CA 0.257 58.472 58.200 0.026 0.000 1.063 65 S CB 1.238 64.452 63.200 0.025 0.000 0.848 65 S HN 0.824 nan 8.310 nan 0.000 0.499 66 G N 1.635 110.442 108.800 0.013 0.000 2.217 66 G HA2 -0.331 3.629 3.960 0.000 0.000 0.246 66 G HA3 -0.331 3.629 3.960 0.000 0.000 0.246 66 G C 0.902 175.806 174.900 0.006 0.000 0.990 66 G CA 0.646 45.751 45.100 0.008 0.000 0.627 66 G HN 1.093 nan 8.290 nan 0.000 0.522 67 T N 0.193 114.751 114.554 0.008 0.000 2.881 67 T HA -0.024 4.326 4.350 0.000 0.000 0.270 67 T C 1.947 176.650 174.700 0.006 0.000 1.068 67 T CA 2.101 64.205 62.100 0.006 0.000 1.131 67 T CB -0.334 68.540 68.868 0.010 0.000 0.871 67 T HN 0.360 nan 8.240 nan 0.000 0.479 68 D N 0.505 120.909 120.400 0.006 0.000 2.178 68 D HA -0.037 4.603 4.640 0.000 0.000 0.202 68 D C 2.182 178.486 176.300 0.005 0.000 0.974 68 D CA 0.649 54.651 54.000 0.004 0.000 0.841 68 D CB -0.308 40.495 40.800 0.005 0.000 0.953 68 D HN 0.310 nan 8.370 nan 0.000 0.478 69 V N 1.419 121.336 119.914 0.005 0.000 2.343 69 V HA -0.221 3.899 4.120 0.000 0.000 0.247 69 V C 1.906 178.004 176.094 0.006 0.000 1.051 69 V CA 1.674 63.977 62.300 0.005 0.000 1.036 69 V CB -0.343 31.483 31.823 0.004 0.000 0.654 69 V HN 0.055 nan 8.190 nan 0.000 0.451 70 D N 0.362 120.766 120.400 0.007 0.000 2.097 70 D HA -0.107 4.533 4.640 0.000 0.000 0.195 70 D C 2.253 178.561 176.300 0.013 0.000 0.989 70 D CA 1.662 55.668 54.000 0.009 0.000 0.827 70 D CB -0.418 40.387 40.800 0.008 0.000 0.966 70 D HN 0.412 nan 8.370 nan 0.000 0.456 71 A N 0.946 123.771 122.820 0.008 0.000 1.908 71 A HA -0.103 4.217 4.320 0.000 0.000 0.218 71 A C 2.292 179.884 177.584 0.013 0.000 1.181 71 A CA 2.464 54.505 52.037 0.006 0.000 0.627 71 A CB -0.763 18.237 19.000 -0.001 0.000 0.818 71 A HN 0.248 nan 8.150 nan 0.000 0.445 72 A N -0.187 122.640 122.820 0.012 0.000 1.898 72 A HA -0.169 4.151 4.320 0.000 0.000 0.216 72 A C 2.034 179.629 177.584 0.018 0.000 1.181 72 A CA 1.851 53.896 52.037 0.014 0.000 0.620 72 A CB -0.622 18.383 19.000 0.009 0.000 0.819 72 A HN 0.542 nan 8.150 nan 0.000 0.442 73 N N 0.324 119.033 118.700 0.016 0.000 2.120 73 N HA -0.095 4.645 4.740 0.000 0.000 0.188 73 N C 1.600 177.126 175.510 0.027 0.000 1.024 73 N CA 1.580 54.637 53.050 0.011 0.000 0.852 73 N CB -0.436 38.054 38.487 0.005 0.000 1.003 73 N HN 0.486 nan 8.380 nan 0.000 0.424 74 L N 0.335 121.593 121.223 0.059 0.000 2.056 74 L HA -0.064 4.277 4.340 0.000 0.000 0.207 74 L C 2.693 179.675 176.870 0.186 0.000 1.078 74 L CA 0.932 55.861 54.840 0.148 0.000 0.749 74 L CB -0.394 41.743 42.059 0.130 0.000 0.901 74 L HN 0.186 nan 8.230 nan 0.000 0.433 75 R N 0.325 120.882 120.500 0.094 0.000 2.083 75 R HA -0.251 4.089 4.340 0.000 0.000 0.237 75 R C 2.265 178.618 176.300 0.087 0.000 1.137 75 R CA 2.039 58.188 56.100 0.082 0.000 0.951 75 R CB -0.075 30.249 30.300 0.040 0.000 0.851 75 R HN 0.230 nan 8.270 nan 0.000 0.434 76 E N -0.322 119.908 120.200 0.051 0.000 2.072 76 E HA -0.107 4.243 4.350 0.000 0.000 0.191 76 E C 1.688 178.292 176.600 0.008 0.000 0.985 76 E CA 2.173 58.589 56.400 0.028 0.000 0.801 76 E CB -0.251 29.454 29.700 0.009 0.000 0.750 76 E HN 0.284 nan 8.360 nan 0.000 0.452 77 T N -0.071 114.467 114.554 -0.027 0.000 2.652 77 T HA -0.139 4.211 4.350 0.000 0.000 0.267 77 T C 1.409 175.977 174.700 -0.220 0.000 1.039 77 T CA 1.606 63.613 62.100 -0.155 0.000 1.153 77 T CB -0.493 68.220 68.868 -0.258 0.000 0.863 77 T HN 0.155 nan 8.240 nan 0.000 0.428 78 F N 1.003 120.936 119.950 -0.028 0.000 2.407 78 F HA 0.167 4.694 4.527 -0.000 0.000 0.299 78 F C 2.478 178.334 175.800 0.093 0.000 1.097 78 F CA 0.360 58.359 58.000 -0.001 0.000 1.422 78 F CB -0.272 38.650 39.000 -0.129 0.000 1.067 78 F HN -0.019 nan 8.300 nan 0.000 0.539 79 R N 0.641 121.251 120.500 0.183 0.000 2.081 79 R HA -0.149 4.191 4.340 0.000 0.000 0.235 79 R C 1.751 178.106 176.300 0.091 0.000 1.131 79 R CA 1.644 57.822 56.100 0.129 0.000 0.960 79 R CB -0.266 30.081 30.300 0.077 0.000 0.856 79 R HN 0.157 nan 8.270 nan 0.000 0.436 80 N N 0.637 119.366 118.700 0.049 0.000 2.453 80 N HA -0.093 4.647 4.740 0.000 0.000 0.183 80 N C 1.226 176.755 175.510 0.032 0.000 1.041 80 N CA 0.779 53.841 53.050 0.020 0.000 0.900 80 N CB 0.102 38.580 38.487 -0.015 0.000 0.961 80 N HN 0.334 nan 8.380 nan 0.000 0.443 81 L N 0.539 121.812 121.223 0.082 0.000 2.592 81 L HA 0.141 4.481 4.340 0.000 0.000 0.227 81 L C 0.092 177.039 176.870 0.128 0.000 1.127 81 L CA 0.010 54.931 54.840 0.135 0.000 0.884 81 L CB 0.076 42.276 42.059 0.234 0.000 1.065 81 L HN -0.085 nan 8.230 nan 0.000 0.457 82 K N -1.738 118.721 120.400 0.098 0.000 3.291 82 K HA -0.204 4.116 4.320 0.000 0.000 0.290 82 K C -0.754 175.822 176.600 -0.039 0.000 1.235 82 K CA 0.798 57.094 56.287 0.015 0.000 0.848 82 K CB -2.654 29.817 32.500 -0.048 0.000 1.295 82 K HN 0.210 nan 8.250 nan 0.000 0.497 83 Y N 1.198 121.543 120.300 0.076 0.000 2.301 83 Y HA 0.221 4.771 4.550 -0.000 0.000 0.325 83 Y C 1.262 177.181 175.900 0.032 0.000 1.203 83 Y CA -0.481 57.654 58.100 0.058 0.000 1.255 83 Y CB 0.891 39.399 38.460 0.080 0.000 1.232 83 Y HN 0.049 nan 8.280 nan 0.000 0.501 84 E N 2.696 122.986 120.200 0.151 0.000 1.932 84 E HA 0.268 4.618 4.350 0.000 0.000 0.275 84 E C -1.324 175.325 176.600 0.081 0.000 1.159 84 E CA -0.320 56.135 56.400 0.091 0.000 0.905 84 E CB 0.231 29.969 29.700 0.063 0.000 1.059 84 E HN 0.399 nan 8.360 nan 0.000 0.400 85 V N 5.483 125.438 119.914 0.069 0.000 2.530 85 V HA 0.256 4.376 4.120 0.000 0.000 0.282 85 V C 0.376 176.472 176.094 0.005 0.000 1.048 85 V CA -0.073 62.239 62.300 0.019 0.000 0.997 85 V CB 1.034 32.879 31.823 0.037 0.000 0.987 85 V HN 0.623 nan 8.190 nan 0.000 0.477 86 R N 3.897 124.384 120.500 -0.021 0.000 2.451 86 R HA 0.409 4.749 4.340 0.000 0.000 0.307 86 R C -0.749 175.536 176.300 -0.026 0.000 0.965 86 R CA -0.456 55.638 56.100 -0.009 0.000 0.865 86 R CB 1.367 31.672 30.300 0.008 0.000 1.174 86 R HN 0.690 nan 8.270 nan 0.000 0.455 87 N N 2.895 121.585 118.700 -0.016 0.000 2.438 87 N HA 0.269 5.009 4.740 0.000 0.000 0.282 87 N C -0.822 174.681 175.510 -0.012 0.000 1.037 87 N CA -0.400 52.638 53.050 -0.020 0.000 0.942 87 N CB 1.490 39.969 38.487 -0.013 0.000 1.136 87 N HN 0.114 nan 8.380 nan 0.000 0.481 88 K N 2.108 122.499 120.400 -0.014 0.000 2.378 88 K HA 0.428 4.748 4.320 0.000 0.000 0.252 88 K C -0.845 175.745 176.600 -0.017 0.000 0.931 88 K CA -0.693 55.588 56.287 -0.010 0.000 0.794 88 K CB 1.765 34.264 32.500 -0.001 0.000 1.181 88 K HN 0.503 nan 8.250 nan 0.000 0.425 89 N N 1.708 120.396 118.700 -0.020 0.000 2.314 89 N HA 0.188 4.928 4.740 0.000 0.000 0.304 89 N C -1.122 174.359 175.510 -0.049 0.000 1.073 89 N CA -0.444 52.585 53.050 -0.034 0.000 0.822 89 N CB 1.199 39.670 38.487 -0.027 0.000 1.280 89 N HN 0.443 nan 8.380 nan 0.000 0.489 90 D N 0.879 121.226 120.400 -0.089 0.000 2.890 90 D HA -0.176 4.464 4.640 0.000 0.000 0.226 90 D C -0.488 175.760 176.300 -0.088 0.000 1.207 90 D CA 0.871 54.790 54.000 -0.135 0.000 0.764 90 D CB -0.793 39.945 40.800 -0.103 0.000 0.948 90 D HN 0.383 nan 8.370 nan 0.000 0.404 91 L N 0.516 121.691 121.223 -0.080 0.000 2.307 91 L HA 0.360 4.700 4.340 0.000 0.000 0.282 91 L C 1.636 178.475 176.870 -0.051 0.000 1.051 91 L CA -0.782 54.035 54.840 -0.039 0.000 0.804 91 L CB 1.400 43.453 42.059 -0.010 0.000 1.197 91 L HN 0.145 nan 8.230 nan 0.000 0.431 92 T N -1.228 113.304 114.554 -0.037 0.000 2.766 92 T HA 0.130 4.480 4.350 0.000 0.000 0.295 92 T C 1.305 175.997 174.700 -0.012 0.000 1.024 92 T CA -0.562 61.502 62.100 -0.059 0.000 1.018 92 T CB 0.725 69.571 68.868 -0.037 0.000 1.002 92 T HN 0.777 nan 8.240 nan 0.000 0.532 93 R N 0.658 121.155 120.500 -0.005 0.000 2.105 93 R HA -0.144 4.196 4.340 0.000 0.000 0.239 93 R C 1.655 177.971 176.300 0.027 0.000 1.135 93 R CA 1.679 57.790 56.100 0.017 0.000 0.967 93 R CB -0.644 29.662 30.300 0.010 0.000 0.861 93 R HN 0.670 nan 8.270 nan 0.000 0.442 94 E N 1.295 121.508 120.200 0.021 0.000 2.072 94 E HA -0.131 4.219 4.350 0.000 0.000 0.191 94 E C 1.873 178.489 176.600 0.027 0.000 0.985 94 E CA 1.656 58.073 56.400 0.028 0.000 0.801 94 E CB -0.037 29.677 29.700 0.025 0.000 0.750 94 E HN 0.557 nan 8.360 nan 0.000 0.452 95 E N 0.142 120.354 120.200 0.021 0.000 2.150 95 E HA -0.103 4.247 4.350 0.000 0.000 0.193 95 E C 2.049 178.664 176.600 0.026 0.000 0.985 95 E CA 0.615 57.025 56.400 0.017 0.000 0.814 95 E CB -0.077 29.630 29.700 0.012 0.000 0.752 95 E HN 0.268 nan 8.360 nan 0.000 0.466 96 I N 0.633 121.227 120.570 0.040 0.000 2.179 96 I HA -0.255 3.915 4.170 0.000 0.000 0.242 96 I C 2.322 178.493 176.117 0.090 0.000 1.088 96 I CA 0.868 62.208 61.300 0.068 0.000 1.357 96 I CB -0.185 37.862 38.000 0.078 0.000 1.051 96 I HN -0.001 nan 8.210 nan 0.000 0.409 97 V N 0.660 120.633 119.914 0.098 0.000 2.343 97 V HA -0.291 3.829 4.120 0.000 0.000 0.247 97 V C 2.481 178.572 176.094 -0.005 0.000 1.051 97 V CA 2.047 64.437 62.300 0.149 0.000 1.036 97 V CB -0.640 31.287 31.823 0.173 0.000 0.654 97 V HN 0.488 nan 8.190 nan 0.000 0.451 98 E N -0.117 120.071 120.200 -0.020 0.000 2.077 98 E HA -0.254 4.096 4.350 0.000 0.000 0.193 98 E C 2.213 178.745 176.600 -0.114 0.000 0.989 98 E CA 1.492 57.845 56.400 -0.078 0.000 0.800 98 E CB -0.102 29.578 29.700 -0.033 0.000 0.746 98 E HN 0.440 nan 8.360 nan 0.000 0.452 99 L N 0.801 121.995 121.223 -0.049 0.000 1.989 99 L HA -0.213 4.128 4.340 0.000 0.000 0.211 99 L C 2.295 179.142 176.870 -0.038 0.000 1.071 99 L CA 1.833 56.660 54.840 -0.021 0.000 0.749 99 L CB -0.517 41.562 42.059 0.034 0.000 0.890 99 L HN 0.205 nan 8.230 nan 0.000 0.431 100 M N -0.638 118.947 119.600 -0.025 0.000 2.108 100 M HA -0.208 4.272 4.480 0.000 0.000 0.261 100 M C 2.469 178.456 176.300 -0.522 0.000 1.066 100 M CA 1.752 57.056 55.300 0.006 0.000 1.107 100 M CB -1.360 31.396 32.600 0.259 0.000 1.356 100 M HN 0.379 nan 8.290 nan 0.000 0.406 101 R N 0.546 120.462 120.500 -0.974 0.000 2.073 101 R HA -0.172 4.168 4.340 0.000 0.000 0.234 101 R C 1.601 177.577 176.300 -0.539 0.000 1.134 101 R CA 1.984 57.353 56.100 -1.217 0.000 0.952 101 R CB -0.097 29.633 30.300 -0.949 0.000 0.850 101 R HN 0.238 nan 8.270 nan 0.000 0.433 102 D N -0.109 120.100 120.400 -0.317 0.000 2.117 102 D HA -0.127 4.513 4.640 0.000 0.000 0.197 102 D C 1.945 178.173 176.300 -0.120 0.000 0.987 102 D CA 1.184 55.080 54.000 -0.173 0.000 0.829 102 D CB -0.176 40.562 40.800 -0.105 0.000 0.961 102 D HN 0.106 nan 8.370 nan 0.000 0.460 103 V N 1.242 121.115 119.914 -0.069 0.000 2.427 103 V HA -0.207 3.913 4.120 0.000 0.000 0.248 103 V C 2.503 178.640 176.094 0.072 0.000 1.051 103 V CA 1.915 64.256 62.300 0.068 0.000 1.048 103 V CB -0.639 31.325 31.823 0.236 0.000 0.666 103 V HN 0.284 nan 8.190 nan 0.000 0.456 104 S N -0.295 115.265 115.700 -0.233 0.000 2.474 104 S HA -0.139 4.332 4.470 0.000 0.000 0.235 104 S C 1.708 176.199 174.600 -0.182 0.000 0.997 104 S CA 0.986 58.909 58.200 -0.462 0.000 0.949 104 S CB -0.359 62.219 63.200 -1.037 0.000 0.766 104 S HN 0.645 nan 8.310 nan 0.000 0.517 105 K N 0.824 121.136 120.400 -0.146 0.000 2.404 105 K HA 0.236 4.556 4.320 0.000 0.000 0.194 105 K C 0.399 176.960 176.600 -0.066 0.000 1.023 105 K CA 0.033 56.262 56.287 -0.096 0.000 1.094 105 K CB 0.228 32.661 32.500 -0.112 0.000 0.841 105 K HN 0.558 nan 8.250 nan 0.000 0.523 106 E N 1.350 121.506 120.200 -0.072 0.000 2.392 106 E HA -0.024 4.326 4.350 0.000 0.000 0.256 106 E C -0.493 175.988 176.600 -0.199 0.000 1.145 106 E CA -0.151 56.143 56.400 -0.177 0.000 0.929 106 E CB 0.560 30.071 29.700 -0.315 0.000 0.998 106 E HN -0.029 nan 8.360 nan 0.000 0.442 107 D N 0.965 121.239 120.400 -0.210 0.000 2.380 107 D HA 0.030 4.671 4.640 0.000 0.000 0.230 107 D C -0.152 176.027 176.300 -0.202 0.000 1.154 107 D CA -0.006 53.919 54.000 -0.126 0.000 0.859 107 D CB 0.252 41.009 40.800 -0.072 0.000 1.045 107 D HN 0.448 nan 8.370 nan 0.000 0.495 108 H N 2.270 121.324 119.070 -0.027 0.000 2.519 108 H HA 0.091 4.647 4.556 0.000 0.000 0.289 108 H C 1.512 176.796 175.328 -0.074 0.000 1.040 108 H CA -0.119 55.906 56.048 -0.038 0.000 1.165 108 H CB 0.598 30.340 29.762 -0.034 0.000 1.462 108 H HN 0.313 nan 8.280 nan 0.000 0.555 109 S N 0.994 116.714 115.700 0.033 0.000 2.372 109 S HA -0.158 4.312 4.470 0.000 0.000 0.227 109 S C 1.795 176.404 174.600 0.014 0.000 1.044 109 S CA 1.372 59.585 58.200 0.022 0.000 1.050 109 S CB 0.010 63.237 63.200 0.045 0.000 0.901 109 S HN 0.472 nan 8.310 nan 0.000 0.447 110 K N 0.483 120.904 120.400 0.035 0.000 2.476 110 K HA 0.154 4.475 4.320 0.000 0.000 0.196 110 K C 0.062 176.685 176.600 0.039 0.000 1.025 110 K CA 0.113 56.460 56.287 0.101 0.000 1.138 110 K CB 0.274 32.824 32.500 0.083 0.000 0.860 110 K HN 0.207 nan 8.250 nan 0.000 0.515 111 R N -0.212 120.226 120.500 -0.103 0.000 2.460 111 R HA 0.212 4.552 4.340 0.000 0.000 0.303 111 R C 0.637 176.717 176.300 -0.367 0.000 0.968 111 R CA -0.301 55.732 56.100 -0.111 0.000 0.889 111 R CB 1.585 31.911 30.300 0.043 0.000 1.123 111 R HN -0.077 nan 8.270 nan 0.000 0.455 112 S N 0.397 115.975 115.700 -0.205 0.000 2.406 112 S HA -0.067 4.403 4.470 0.000 0.000 0.228 112 S C 0.688 175.211 174.600 -0.128 0.000 1.020 112 S CA 1.074 59.177 58.200 -0.163 0.000 0.965 112 S CB 0.085 63.339 63.200 0.091 0.000 0.798 112 S HN 0.802 nan 8.310 nan 0.000 0.488 113 S N -0.572 115.096 115.700 -0.053 0.000 2.757 113 S HA 0.728 5.198 4.470 0.000 0.000 0.285 113 S C -1.605 173.062 174.600 0.111 0.000 1.196 113 S CA -0.932 57.268 58.200 -0.001 0.000 0.856 113 S CB 1.352 64.579 63.200 0.044 0.000 1.212 113 S HN 0.145 nan 8.310 nan 0.000 0.516 114 F N 0.434 120.303 119.950 -0.136 0.000 2.581 114 F HA 0.782 5.309 4.527 0.000 0.000 0.311 114 F C -1.773 173.791 175.800 -0.393 0.000 1.113 114 F CA -0.627 57.227 58.000 -0.243 0.000 0.935 114 F CB 1.936 40.687 39.000 -0.414 0.000 1.232 114 F HN 0.605 nan 8.300 nan 0.000 0.445 115 V N 4.837 123.906 119.914 -1.408 0.000 2.638 115 V HA 0.503 4.623 4.120 0.000 0.000 0.306 115 V C -1.196 173.906 176.094 -1.654 0.000 1.052 115 V CA -0.889 60.592 62.300 -1.364 0.000 0.885 115 V CB 1.702 32.808 31.823 -1.195 0.000 0.999 115 V HN 1.009 nan 8.190 nan 0.000 0.424 116 C N 5.771 124.251 119.300 -1.367 0.000 2.431 116 C HA 0.839 5.299 4.460 0.000 0.000 0.321 116 C C -0.690 173.978 174.990 -0.537 0.000 1.202 116 C CA -0.185 58.287 59.018 -0.911 0.000 1.398 116 C CB 0.738 28.014 27.740 -0.773 0.000 2.047 116 C HN 0.720 nan 8.230 nan 0.000 0.465 117 V N 7.323 127.014 119.914 -0.372 0.000 2.417 117 V HA 0.515 4.635 4.120 0.000 0.000 0.291 117 V C -0.309 175.732 176.094 -0.088 0.000 1.024 117 V CA -0.366 61.804 62.300 -0.217 0.000 0.861 117 V CB 1.534 33.219 31.823 -0.230 0.000 0.985 117 V HN 0.773 nan 8.190 nan 0.000 0.436 118 L N 6.251 127.465 121.223 -0.015 0.000 2.319 118 L HA 0.601 4.941 4.340 0.000 0.000 0.281 118 L C -0.812 176.081 176.870 0.039 0.000 1.005 118 L CA -0.333 54.528 54.840 0.035 0.000 0.828 118 L CB 1.451 43.560 42.059 0.083 0.000 1.227 118 L HN 0.439 nan 8.230 nan 0.000 0.415 119 L N 3.289 124.536 121.223 0.040 0.000 2.318 119 L HA 0.712 5.052 4.340 0.000 0.000 0.277 119 L C -0.060 176.859 176.870 0.081 0.000 1.008 119 L CA -0.017 54.848 54.840 0.042 0.000 0.846 119 L CB 1.521 43.591 42.059 0.019 0.000 1.220 119 L HN 0.680 nan 8.230 nan 0.000 0.423 120 S N 0.304 116.067 115.700 0.105 0.000 2.669 120 S HA 0.406 4.876 4.470 0.000 0.000 0.266 120 S C -1.202 173.472 174.600 0.123 0.000 1.149 120 S CA -0.726 57.596 58.200 0.203 0.000 0.842 120 S CB 1.084 64.481 63.200 0.329 0.000 1.160 120 S HN 0.584 nan 8.310 nan 0.000 0.487 121 H N 0.060 119.247 119.070 0.196 0.000 2.603 121 H HA 0.625 5.181 4.556 0.000 0.000 0.370 121 H C 0.642 176.130 175.328 0.267 0.000 1.225 121 H CA 0.952 56.996 56.048 -0.006 0.000 1.410 121 H CB 1.007 30.489 29.762 -0.467 0.000 1.495 121 H HN 0.939 nan 8.280 nan 0.000 0.602 122 G N 0.165 109.205 108.800 0.399 0.000 2.441 122 G HA2 0.371 4.331 3.960 0.000 0.000 0.294 122 G HA3 0.371 4.331 3.960 0.000 0.000 0.294 122 G C -1.356 173.730 174.900 0.310 0.000 1.393 122 G CA -0.674 44.703 45.100 0.460 0.000 0.796 122 G HN 0.513 nan 8.290 nan 0.000 0.494 123 E N -0.898 119.438 120.200 0.227 0.000 2.450 123 E HA 0.405 4.755 4.350 0.000 0.000 0.272 123 E C -1.129 175.514 176.600 0.071 0.000 0.967 123 E CA -1.020 55.464 56.400 0.139 0.000 0.818 123 E CB 2.156 31.944 29.700 0.146 0.000 1.401 123 E HN 0.428 nan 8.360 nan 0.000 0.450 124 E N 0.097 120.324 120.200 0.045 0.000 2.493 124 E HA 0.139 4.489 4.350 0.000 0.000 0.255 124 E C 0.640 177.242 176.600 0.003 0.000 0.999 124 E CA 1.570 57.983 56.400 0.022 0.000 0.934 124 E CB -0.094 29.615 29.700 0.015 0.000 0.940 124 E HN 0.718 nan 8.360 nan 0.000 0.473 125 G N 3.914 112.711 108.800 -0.005 0.000 2.168 125 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 125 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 125 G C 0.216 175.089 174.900 -0.045 0.000 0.977 125 G CA 0.451 45.535 45.100 -0.027 0.000 0.659 125 G HN 0.500 nan 8.290 nan 0.000 0.533 126 I N -0.385 120.162 120.570 -0.039 0.000 2.730 126 I HA 0.710 4.880 4.170 0.000 0.000 0.298 126 I C -0.694 175.390 176.117 -0.056 0.000 1.089 126 I CA -1.333 59.909 61.300 -0.098 0.000 1.041 126 I CB 2.053 39.943 38.000 -0.183 0.000 1.235 126 I HN 0.037 nan 8.210 nan 0.000 0.423 127 I N 4.534 125.047 120.570 -0.094 0.000 2.545 127 I HA 0.481 4.651 4.170 0.000 0.000 0.292 127 I C -1.487 174.605 176.117 -0.041 0.000 1.040 127 I CA -0.279 61.039 61.300 0.030 0.000 1.068 127 I CB 1.573 39.614 38.000 0.069 0.000 1.251 127 I HN 0.225 nan 8.210 nan 0.000 0.424 128 F N 5.568 125.612 119.950 0.156 0.000 2.411 128 F HA 0.650 5.177 4.527 0.000 0.000 0.350 128 F C 1.146 177.097 175.800 0.253 0.000 1.114 128 F CA 0.099 58.224 58.000 0.209 0.000 1.135 128 F CB 1.393 40.547 39.000 0.257 0.000 1.120 128 F HN 0.577 nan 8.300 nan 0.000 0.495 129 G N 0.596 109.574 108.800 0.297 0.000 2.588 129 G HA2 0.297 4.257 3.960 0.000 0.000 0.281 129 G HA3 0.297 4.257 3.960 0.000 0.000 0.281 129 G C 0.881 175.903 174.900 0.203 0.000 1.236 129 G CA -0.038 45.158 45.100 0.160 0.000 0.969 129 G HN 0.687 nan 8.290 nan 0.000 0.504 130 T N -1.819 112.696 114.554 -0.064 0.000 2.962 130 T HA -0.140 4.210 4.350 0.000 0.000 0.270 130 T C 1.378 175.965 174.700 -0.188 0.000 1.088 130 T CA 1.466 63.452 62.100 -0.190 0.000 1.127 130 T CB -0.132 68.550 68.868 -0.310 0.000 0.883 130 T HN 0.577 nan 8.240 nan 0.000 0.493 131 N N 1.034 119.584 118.700 -0.251 0.000 2.177 131 N HA 0.394 5.134 4.740 0.000 0.000 0.218 131 N C 0.525 176.062 175.510 0.045 0.000 1.182 131 N CA 0.144 53.057 53.050 -0.229 0.000 0.882 131 N CB 0.855 39.121 38.487 -0.368 0.000 1.052 131 N HN 0.635 nan 8.380 nan 0.000 0.519 132 G N 0.327 109.230 108.800 0.171 0.000 2.321 132 G HA2 0.241 4.201 3.960 0.000 0.000 0.298 132 G HA3 0.241 4.201 3.960 0.000 0.000 0.298 132 G C -3.592 171.374 174.900 0.110 0.000 1.385 132 G CA -0.875 44.347 45.100 0.204 0.000 0.856 132 G HN -0.000 nan 8.290 nan 0.000 0.584 133 P HA 0.582 nan 4.420 nan 0.000 0.279 133 P C -0.761 176.383 177.300 -0.260 0.000 1.252 133 P CA -0.417 62.338 63.100 -0.576 0.000 0.811 133 P CB 2.062 33.303 31.700 -0.767 0.000 1.035 134 V N 1.749 121.514 119.914 -0.249 0.000 2.623 134 V HA 0.184 4.304 4.120 0.000 0.000 0.304 134 V C -0.308 175.714 176.094 -0.120 0.000 1.054 134 V CA -0.599 61.633 62.300 -0.114 0.000 0.882 134 V CB 1.649 33.453 31.823 -0.031 0.000 1.002 134 V HN 0.446 nan 8.190 nan 0.000 0.424 135 D N 3.178 123.520 120.400 -0.097 0.000 2.425 135 D HA 0.222 4.862 4.640 0.000 0.000 0.247 135 D C 1.220 177.476 176.300 -0.074 0.000 1.147 135 D CA 0.125 54.069 54.000 -0.092 0.000 0.879 135 D CB 1.595 42.342 40.800 -0.088 0.000 1.179 135 D HN 0.382 nan 8.370 nan 0.000 0.456 136 L N 2.425 123.604 121.223 -0.072 0.000 2.079 136 L HA -0.227 4.113 4.340 0.000 0.000 0.210 136 L C 2.191 178.992 176.870 -0.115 0.000 1.081 136 L CA 1.103 55.898 54.840 -0.074 0.000 0.752 136 L CB -0.228 41.788 42.059 -0.072 0.000 0.896 136 L HN 0.294 nan 8.230 nan 0.000 0.433 137 K N 0.770 121.101 120.400 -0.115 0.000 2.103 137 K HA -0.225 4.095 4.320 0.000 0.000 0.207 137 K C 2.059 178.560 176.600 -0.166 0.000 1.048 137 K CA 1.479 57.685 56.287 -0.136 0.000 0.930 137 K CB -0.112 32.320 32.500 -0.112 0.000 0.716 137 K HN 0.090 nan 8.250 nan 0.000 0.444 138 K N 0.028 120.335 120.400 -0.154 0.000 2.097 138 K HA -0.061 4.259 4.320 0.000 0.000 0.205 138 K C 1.938 178.395 176.600 -0.239 0.000 1.050 138 K CA 1.386 57.538 56.287 -0.225 0.000 0.938 138 K CB -0.084 32.331 32.500 -0.142 0.000 0.718 138 K HN 0.131 nan 8.250 nan 0.000 0.442 139 I N 0.993 121.545 120.570 -0.030 0.000 2.202 139 I HA -0.254 3.916 4.170 0.000 0.000 0.242 139 I C 2.411 178.664 176.117 0.228 0.000 1.091 139 I CA 1.751 63.171 61.300 0.201 0.000 1.368 139 I CB -0.541 37.572 38.000 0.187 0.000 1.058 139 I HN 0.380 nan 8.210 nan 0.000 0.410 140 T N -1.842 112.665 114.554 -0.078 0.000 2.951 140 T HA -0.070 4.281 4.350 0.000 0.000 0.268 140 T C 1.679 176.388 174.700 0.016 0.000 1.073 140 T CA 0.903 62.901 62.100 -0.171 0.000 1.134 140 T CB -0.443 68.113 68.868 -0.520 0.000 0.884 140 T HN 0.179 nan 8.240 nan 0.000 0.479 141 N N 1.187 119.806 118.700 -0.136 0.000 2.205 141 N HA -0.019 4.721 4.740 0.000 0.000 0.186 141 N C 1.262 176.666 175.510 -0.176 0.000 1.015 141 N CA 0.866 53.802 53.050 -0.191 0.000 0.862 141 N CB -0.665 37.631 38.487 -0.318 0.000 0.986 141 N HN 0.420 nan 8.380 nan 0.000 0.429 142 F N -0.228 119.651 119.950 -0.118 0.000 2.250 142 F HA -0.085 4.442 4.527 0.001 0.000 0.301 142 F C 1.342 176.798 175.800 -0.574 0.000 1.077 142 F CA 0.750 58.527 58.000 -0.372 0.000 1.348 142 F CB -0.563 38.107 39.000 -0.551 0.000 1.040 142 F HN -0.009 nan 8.300 nan 0.000 0.509 143 F N -0.668 119.351 119.950 0.114 0.000 2.641 143 F HA 0.224 4.751 4.527 -0.000 0.000 0.302 143 F C 1.090 176.897 175.800 0.012 0.000 1.098 143 F CA -0.577 57.440 58.000 0.029 0.000 1.318 143 F CB -0.506 38.539 39.000 0.075 0.000 1.035 143 F HN -0.382 nan 8.300 nan 0.000 0.551 144 R N 0.225 120.778 120.500 0.088 0.000 2.697 144 R HA 0.026 4.366 4.340 0.000 0.000 0.265 144 R C 1.805 178.131 176.300 0.044 0.000 1.009 144 R CA 0.515 56.645 56.100 0.050 0.000 1.099 144 R CB 0.156 30.455 30.300 -0.002 0.000 0.965 144 R HN 0.373 nan 8.270 nan 0.000 0.428 145 G N 1.691 110.519 108.800 0.046 0.000 2.485 145 G HA2 -0.310 3.650 3.960 0.000 0.000 0.221 145 G HA3 -0.310 3.650 3.960 0.000 0.000 0.221 145 G C 0.807 175.721 174.900 0.024 0.000 1.115 145 G CA 1.256 46.380 45.100 0.041 0.000 0.751 145 G HN 0.827 nan 8.290 nan 0.000 0.567 146 D N -0.542 119.865 120.400 0.013 0.000 2.354 146 D HA 0.038 4.679 4.640 0.000 0.000 0.209 146 D C 2.145 178.442 176.300 -0.005 0.000 1.015 146 D CA 0.020 54.023 54.000 0.004 0.000 0.867 146 D CB -0.252 40.548 40.800 -0.000 0.000 0.933 146 D HN 0.339 nan 8.370 nan 0.000 0.520 147 R N -0.778 119.714 120.500 -0.012 0.000 2.282 147 R HA 0.235 4.575 4.340 0.000 0.000 0.195 147 R C 0.157 176.431 176.300 -0.044 0.000 0.909 147 R CA 0.102 56.185 56.100 -0.027 0.000 1.039 147 R CB 0.658 30.936 30.300 -0.037 0.000 1.015 147 R HN 0.094 nan 8.270 nan 0.000 0.513 148 C N 2.212 121.491 119.300 -0.036 0.000 3.002 148 C HA 0.370 4.830 4.460 0.000 0.000 0.248 148 C C 1.239 176.228 174.990 -0.001 0.000 1.153 148 C CA -0.841 58.152 59.018 -0.042 0.000 1.502 148 C CB 0.064 27.751 27.740 -0.088 0.000 1.805 148 C HN 0.334 nan 8.230 nan 0.000 0.450 149 R N 1.728 122.233 120.500 0.008 0.000 2.152 149 R HA -0.074 4.266 4.340 0.000 0.000 0.232 149 R C 2.150 178.468 176.300 0.029 0.000 1.117 149 R CA 1.615 57.727 56.100 0.020 0.000 0.981 149 R CB -0.768 29.543 30.300 0.018 0.000 0.870 149 R HN 0.839 nan 8.270 nan 0.000 0.451 150 S N -0.180 115.545 115.700 0.041 0.000 2.607 150 S HA 0.074 4.544 4.470 0.000 0.000 0.224 150 S C 1.666 176.281 174.600 0.025 0.000 0.969 150 S CA 0.388 58.620 58.200 0.053 0.000 0.927 150 S CB -0.083 63.175 63.200 0.096 0.000 0.772 150 S HN 0.231 nan 8.310 nan 0.000 0.533 151 L N 0.815 122.036 121.223 -0.004 0.000 2.858 151 L HA 0.224 4.564 4.340 0.000 0.000 0.251 151 L C 0.071 176.939 176.870 -0.003 0.000 1.149 151 L CA -0.158 54.655 54.840 -0.045 0.000 0.955 151 L CB 0.185 42.183 42.059 -0.102 0.000 1.289 151 L HN 0.161 nan 8.230 nan 0.000 0.542 152 T N 0.586 115.153 114.554 0.022 0.000 2.908 152 T HA 0.227 4.577 4.350 0.000 0.000 0.301 152 T C 1.246 175.984 174.700 0.063 0.000 1.019 152 T CA 1.134 63.261 62.100 0.045 0.000 1.152 152 T CB 0.883 69.779 68.868 0.046 0.000 0.966 152 T HN 0.567 nan 8.240 nan 0.000 0.540 153 G N 2.785 111.639 108.800 0.091 0.000 2.184 153 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 153 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 153 G C 0.052 175.051 174.900 0.166 0.000 0.975 153 G CA 0.276 45.464 45.100 0.147 0.000 0.642 153 G HN 0.671 nan 8.290 nan 0.000 0.536 154 K N 1.278 121.700 120.400 0.036 0.000 2.203 154 K HA 0.530 4.850 4.320 0.000 0.000 0.251 154 K C -2.503 173.945 176.600 -0.252 0.000 0.944 154 K CA -2.058 54.164 56.287 -0.108 0.000 0.829 154 K CB 2.320 34.751 32.500 -0.115 0.000 1.125 154 K HN 0.019 nan 8.250 nan 0.000 0.430 155 P HA 0.059 nan 4.420 nan 0.000 0.271 155 P C -1.324 175.871 177.300 -0.175 0.000 1.220 155 P CA -0.086 62.732 63.100 -0.471 0.000 0.768 155 P CB 0.533 31.827 31.700 -0.677 0.000 0.848 156 K N 3.802 124.165 120.400 -0.061 0.000 2.449 156 K HA 0.454 4.774 4.320 0.000 0.000 0.257 156 K C -0.377 176.213 176.600 -0.016 0.000 0.989 156 K CA -0.528 55.766 56.287 0.012 0.000 0.916 156 K CB 1.207 33.820 32.500 0.189 0.000 1.136 156 K HN 0.429 nan 8.250 nan 0.000 0.439 157 L N 3.870 124.931 121.223 -0.270 0.000 2.296 157 L HA 0.526 4.866 4.340 0.000 0.000 0.286 157 L C -0.759 175.769 176.870 -0.570 0.000 1.023 157 L CA -0.799 53.879 54.840 -0.269 0.000 0.812 157 L CB 0.412 42.316 42.059 -0.258 0.000 1.223 157 L HN 0.406 nan 8.230 nan 0.000 0.421 158 F N 3.787 123.650 119.950 -0.146 0.000 2.427 158 F HA 0.511 5.038 4.527 0.001 0.000 0.348 158 F C 0.157 175.894 175.800 -0.104 0.000 1.125 158 F CA -0.428 57.488 58.000 -0.140 0.000 0.989 158 F CB 1.511 40.467 39.000 -0.074 0.000 1.165 158 F HN 0.255 nan 8.300 nan 0.000 0.442 159 I N 5.405 125.949 120.570 -0.043 0.000 2.312 159 I HA 0.379 4.549 4.170 0.000 0.000 0.290 159 I C -0.549 175.578 176.117 0.016 0.000 1.008 159 I CA -0.364 60.924 61.300 -0.020 0.000 1.226 159 I CB 1.079 39.035 38.000 -0.073 0.000 1.371 159 I HN 0.424 nan 8.210 nan 0.000 0.468 160 I N 6.237 126.833 120.570 0.043 0.000 2.390 160 I HA 0.212 4.382 4.170 0.000 0.000 0.283 160 I C -0.342 175.800 176.117 0.042 0.000 1.016 160 I CA -0.661 60.670 61.300 0.051 0.000 1.151 160 I CB 1.465 39.504 38.000 0.065 0.000 1.293 160 I HN 0.486 nan 8.210 nan 0.000 0.458 161 Q N 6.569 126.391 119.800 0.038 0.000 2.465 161 Q HA 0.776 5.116 4.340 0.000 0.000 0.237 161 Q C -1.148 174.878 176.000 0.043 0.000 1.051 161 Q CA -0.352 55.471 55.803 0.032 0.000 0.874 161 Q CB 1.126 29.877 28.738 0.021 0.000 1.207 161 Q HN 0.777 nan 8.270 nan 0.000 0.508 162 A N 2.162 125.012 122.820 0.050 0.000 2.590 162 A HA 0.481 4.801 4.320 0.000 0.000 0.294 162 A C -0.806 176.820 177.584 0.070 0.000 1.046 162 A CA -0.769 51.310 52.037 0.070 0.000 0.684 162 A CB 0.372 19.437 19.000 0.109 0.000 1.279 162 A HN 0.634 nan 8.150 nan 0.000 0.415 163 C N 0.479 119.829 119.300 0.083 0.000 2.703 163 C HA 0.382 4.842 4.460 0.000 0.000 0.411 163 C C 1.631 176.667 174.990 0.076 0.000 1.290 163 C CA 0.159 59.220 59.018 0.072 0.000 2.054 163 C CB -0.271 27.515 27.740 0.076 0.000 2.732 163 C HN 0.816 nan 8.230 nan 0.000 0.650 164 R N 0.958 121.491 120.500 0.055 0.000 2.600 164 R HA 0.406 4.746 4.340 0.000 0.000 0.392 164 R C 0.515 176.839 176.300 0.040 0.000 1.032 164 R CA 0.362 56.490 56.100 0.047 0.000 1.139 164 R CB 0.602 30.922 30.300 0.033 0.000 1.400 164 R HN 1.015 nan 8.270 nan 0.000 0.566 165 G N -0.235 108.591 108.800 0.043 0.000 2.350 165 G HA2 -0.113 3.847 3.960 0.000 0.000 0.276 165 G HA3 -0.113 3.847 3.960 0.000 0.000 0.276 165 G C 0.039 174.954 174.900 0.025 0.000 1.313 165 G CA -0.106 45.013 45.100 0.032 0.000 0.903 165 G HN -0.030 nan 8.290 nan 0.000 0.490 166 T N -1.680 112.884 114.554 0.016 0.000 3.040 166 T HA 0.403 4.753 4.350 0.000 0.000 0.266 166 T C 0.428 175.132 174.700 0.007 0.000 1.005 166 T CA 0.346 62.452 62.100 0.009 0.000 0.906 166 T CB 0.315 69.185 68.868 0.002 0.000 1.082 166 T HN 0.514 nan 8.240 nan 0.000 0.531 167 E N 1.305 121.510 120.200 0.009 0.000 2.398 167 E HA 0.429 4.779 4.350 0.000 0.000 0.263 167 E C -0.773 175.832 176.600 0.007 0.000 1.046 167 E CA -0.116 56.288 56.400 0.007 0.000 0.908 167 E CB 0.847 30.551 29.700 0.008 0.000 0.963 167 E HN 0.375 nan 8.360 nan 0.000 0.431 168 L N 2.021 123.248 121.223 0.005 0.000 2.365 168 L HA 0.271 4.611 4.340 0.000 0.000 0.273 168 L C -0.263 176.610 176.870 0.005 0.000 1.000 168 L CA -0.815 54.028 54.840 0.005 0.000 0.819 168 L CB 1.756 43.817 42.059 0.003 0.000 1.284 168 L HN 0.453 nan 8.230 nan 0.000 0.418 169 D N 1.763 122.166 120.400 0.005 0.000 2.347 169 D HA 0.097 4.737 4.640 0.000 0.000 0.235 169 D C 0.918 177.220 176.300 0.004 0.000 1.149 169 D CA -0.413 53.590 54.000 0.005 0.000 0.850 169 D CB 1.530 42.334 40.800 0.006 0.000 1.061 169 D HN 0.747 nan 8.370 nan 0.000 0.487 170 C N 2.712 122.014 119.300 0.003 0.000 2.456 170 C HA 0.418 4.879 4.460 0.000 0.000 0.279 170 C C 1.337 176.329 174.990 0.003 0.000 1.427 170 C CA 0.219 59.239 59.018 0.003 0.000 1.778 170 C CB -1.361 26.380 27.740 0.002 0.000 1.842 170 C HN 0.757 nan 8.230 nan 0.000 0.531 171 G N 0.583 109.385 108.800 0.003 0.000 2.888 171 G HA2 0.019 3.979 3.960 0.000 0.000 0.441 171 G HA3 0.019 3.979 3.960 0.000 0.000 0.441 171 G C -1.144 173.758 174.900 0.003 0.000 1.461 171 G CA 0.112 45.214 45.100 0.003 0.000 0.897 171 G HN 1.398 nan 8.290 nan 0.000 0.547 172 I N -0.475 120.096 120.570 0.002 0.000 2.607 172 I HA 0.506 4.676 4.170 0.000 0.000 0.290 172 I C 0.010 176.128 176.117 0.002 0.000 1.129 172 I CA -1.131 60.170 61.300 0.002 0.000 1.042 172 I CB 1.763 39.764 38.000 0.002 0.000 1.242 172 I HN 0.669 nan 8.210 nan 0.000 0.421 173 E N 4.350 124.551 120.200 0.002 0.000 2.442 173 E HA 0.199 4.549 4.350 0.000 0.000 0.262 173 E C -0.173 176.428 176.600 0.001 0.000 1.004 173 E CA 0.305 56.706 56.400 0.001 0.000 0.928 173 E CB 0.598 30.299 29.700 0.001 0.000 0.937 173 E HN 0.711 nan 8.360 nan 0.000 0.446 174 T N -1.198 113.357 114.554 0.001 0.000 2.919 174 T HA 0.756 5.106 4.350 0.000 0.000 0.282 174 T C 0.140 174.841 174.700 0.001 0.000 1.020 174 T CA -0.147 61.953 62.100 0.001 0.000 0.994 174 T CB 1.723 70.592 68.868 0.001 0.000 1.180 174 T HN 0.569 nan 8.240 nan 0.000 0.566 175 D N 0.000 120.401 120.400 0.001 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 nan 54.000 nan 0.000 0.868 175 D CB 0.000 nan 40.800 nan 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683