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 2c1y_1_B DATA FIRST_RESID 22 DATA SEQUENCE VTCTGCVDLD ELSFEKTVER FPYSVVKFDI AYPKGEKHEA FTAFSKSAHK DATA SEQUENCE ATKDLLIATV GVKDYGELEN KALGDRYKVD DKNFPSIFLF KGNADEYVQL DATA SEQUENCE PSHVDVTLDN LKAFVSANTP LYIGRDGC 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 22 V HA 0.000 nan 4.120 nan 0.000 0.244 22 V C 0.000 176.103 176.094 0.014 0.000 1.182 22 V CA 0.000 62.301 62.300 0.001 0.000 1.235 22 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 23 T N 0.813 115.377 114.554 0.017 0.000 3.014 23 T HA 0.261 4.610 4.350 -0.003 0.000 0.263 23 T C 0.531 175.354 174.700 0.204 0.000 1.078 23 T CA 1.585 63.717 62.100 0.053 0.000 1.135 23 T CB -0.374 68.485 68.868 -0.015 0.000 0.895 23 T HN 1.264 nan 8.240 nan 0.000 0.480 24 C N -0.097 119.303 119.300 0.167 0.000 3.318 24 C HA 0.624 5.082 4.460 -0.003 0.000 0.322 24 C C -0.059 174.964 174.990 0.056 0.000 1.398 24 C CA -1.482 57.615 59.018 0.131 0.000 1.339 24 C CB 0.950 28.772 27.740 0.136 0.000 1.668 24 C HN 0.105 nan 8.230 nan 0.000 0.462 25 T N 1.166 115.726 114.554 0.011 0.000 2.888 25 T HA 0.473 4.822 4.350 -0.003 0.000 0.301 25 T C 1.336 176.002 174.700 -0.058 0.000 1.001 25 T CA 1.336 63.416 62.100 -0.033 0.000 1.147 25 T CB 0.412 69.250 68.868 -0.051 0.000 0.931 25 T HN 2.322 nan 8.240 nan 0.000 0.541 26 G N 1.501 110.233 108.800 -0.114 0.000 2.199 26 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.254 26 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.254 26 G C 0.362 175.260 174.900 -0.002 0.000 0.982 26 G CA -0.160 44.808 45.100 -0.220 0.000 0.632 26 G HN 0.861 nan 8.290 nan 0.000 0.529 27 C N 1.808 121.132 119.300 0.041 0.000 2.325 27 C HA 0.634 5.092 4.460 -0.003 0.000 0.347 27 C C 1.173 176.188 174.990 0.041 0.000 1.263 27 C CA -0.429 58.650 59.018 0.103 0.000 1.806 27 C CB 0.188 28.048 27.740 0.201 0.000 2.405 27 C HN 0.975 nan 8.230 nan 0.000 0.537 28 V N 2.419 122.340 119.914 0.011 0.000 2.583 28 V HA 0.426 4.545 4.120 -0.003 0.000 0.287 28 V C -0.283 175.788 176.094 -0.038 0.000 1.051 28 V CA 0.232 62.516 62.300 -0.026 0.000 1.010 28 V CB 1.322 33.118 31.823 -0.046 0.000 0.988 28 V HN 0.828 nan 8.190 nan 0.000 0.478 29 D N 4.387 124.762 120.400 -0.043 0.000 2.233 29 D HA 0.601 5.240 4.640 -0.003 0.000 0.240 29 D C -0.502 175.760 176.300 -0.063 0.000 1.074 29 D CA -0.131 53.831 54.000 -0.063 0.000 0.838 29 D CB 1.245 42.006 40.800 -0.064 0.000 1.124 29 D HN 0.730 nan 8.370 nan 0.000 0.475 30 L N 2.486 123.667 121.223 -0.071 0.000 2.286 30 L HA 0.641 4.979 4.340 -0.003 0.000 0.265 30 L C -0.244 176.621 176.870 -0.008 0.000 1.012 30 L CA -0.969 53.856 54.840 -0.025 0.000 0.818 30 L CB 1.842 43.898 42.059 -0.005 0.000 1.337 30 L HN 0.485 nan 8.230 nan 0.000 0.438 31 D N -1.027 119.397 120.400 0.041 0.000 2.677 31 D HA 0.255 4.893 4.640 -0.003 0.000 0.298 31 D C 0.369 176.717 176.300 0.079 0.000 1.250 31 D CA 0.085 54.104 54.000 0.030 0.000 0.888 31 D CB 0.960 41.761 40.800 0.002 0.000 1.397 31 D HN 0.429 nan 8.370 nan 0.000 0.461 32 E N 0.009 120.239 120.200 0.050 0.000 2.118 32 E HA -0.102 4.247 4.350 -0.003 0.000 0.195 32 E C 1.981 178.628 176.600 0.077 0.000 0.992 32 E CA 1.597 58.031 56.400 0.057 0.000 0.804 32 E CB -0.750 28.967 29.700 0.028 0.000 0.741 32 E HN 0.499 nan 8.360 nan 0.000 0.458 33 L N 0.681 121.939 121.223 0.057 0.000 2.093 33 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 33 L C 2.621 179.529 176.870 0.063 0.000 1.085 33 L CA 1.973 56.843 54.840 0.051 0.000 0.755 33 L CB -0.042 42.035 42.059 0.031 0.000 0.904 33 L HN 0.584 nan 8.230 nan 0.000 0.435 34 S N -2.199 113.543 115.700 0.070 0.000 2.512 34 S HA -0.057 4.412 4.470 -0.003 0.000 0.216 34 S C 1.640 176.273 174.600 0.056 0.000 1.006 34 S CA -0.415 57.815 58.200 0.049 0.000 0.915 34 S CB -0.374 62.838 63.200 0.019 0.000 0.824 34 S HN 0.321 nan 8.310 nan 0.000 0.497 35 F N 2.971 122.896 119.950 -0.042 0.000 2.043 35 F HA -0.143 4.383 4.527 -0.003 0.000 0.297 35 F C 2.472 178.221 175.800 -0.085 0.000 1.121 35 F CA 2.328 60.281 58.000 -0.077 0.000 1.199 35 F CB -0.390 38.575 39.000 -0.057 0.000 0.968 35 F HN 0.299 nan 8.300 nan 0.000 0.478 36 E N 0.029 120.363 120.200 0.224 0.000 2.031 36 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 36 E C 2.388 178.969 176.600 -0.032 0.000 0.994 36 E CA 1.775 58.241 56.400 0.110 0.000 0.800 36 E CB -0.083 29.736 29.700 0.198 0.000 0.752 36 E HN 0.170 nan 8.360 nan 0.000 0.447 37 K N -0.486 119.913 120.400 -0.001 0.000 2.160 37 K HA -0.129 4.189 4.320 -0.003 0.000 0.206 37 K C 2.232 178.812 176.600 -0.034 0.000 1.047 37 K CA 1.734 58.014 56.287 -0.012 0.000 0.930 37 K CB -0.803 31.700 32.500 0.004 0.000 0.720 37 K HN 0.409 nan 8.250 nan 0.000 0.450 38 T N -0.006 114.502 114.554 -0.076 0.000 2.814 38 T HA -0.013 4.335 4.350 -0.003 0.000 0.254 38 T C 1.975 176.668 174.700 -0.011 0.000 1.037 38 T CA 1.155 63.236 62.100 -0.032 0.000 1.143 38 T CB -0.256 68.563 68.868 -0.082 0.000 0.866 38 T HN 0.107 nan 8.240 nan 0.000 0.431 39 V N 1.963 121.719 119.914 -0.264 0.000 2.469 39 V HA -0.162 3.956 4.120 -0.003 0.000 0.251 39 V C 2.339 178.383 176.094 -0.084 0.000 1.064 39 V CA 1.679 63.788 62.300 -0.318 0.000 1.066 39 V CB -0.564 30.779 31.823 -0.799 0.000 0.667 39 V HN 0.563 nan 8.190 nan 0.000 0.461 40 E N -0.879 119.286 120.200 -0.059 0.000 2.442 40 E HA -0.017 4.332 4.350 -0.003 0.000 0.195 40 E C 2.179 178.773 176.600 -0.009 0.000 1.030 40 E CA -0.074 56.318 56.400 -0.012 0.000 0.869 40 E CB 0.041 29.737 29.700 -0.007 0.000 0.857 40 E HN 0.424 nan 8.360 nan 0.000 0.505 41 R N -0.028 120.475 120.500 0.005 0.000 2.276 41 R HA 0.080 4.418 4.340 -0.003 0.000 0.203 41 R C 0.025 176.174 176.300 -0.251 0.000 1.017 41 R CA 0.445 56.471 56.100 -0.124 0.000 1.010 41 R CB 0.132 30.328 30.300 -0.174 0.000 0.900 41 R HN 0.034 nan 8.270 nan 0.000 0.469 42 F N -0.199 119.701 119.950 -0.084 0.000 2.480 42 F HA 0.293 4.819 4.527 -0.001 0.000 0.329 42 F C -1.301 174.424 175.800 -0.125 0.000 1.091 42 F CA -2.634 55.320 58.000 -0.077 0.000 0.972 42 F CB 1.639 40.608 39.000 -0.052 0.000 1.150 42 F HN -0.240 nan 8.300 nan 0.000 0.467 43 P HA -0.143 nan 4.420 nan 0.000 0.216 43 P C -1.099 175.800 177.300 -0.670 0.000 1.153 43 P CA 1.852 64.746 63.100 -0.342 0.000 0.858 43 P CB 0.107 31.668 31.700 -0.233 0.000 0.789 44 Y N -3.504 116.903 120.300 0.179 0.000 2.597 44 Y HA 0.546 5.095 4.550 -0.002 0.000 0.340 44 Y C -0.268 175.705 175.900 0.123 0.000 1.097 44 Y CA -0.862 57.329 58.100 0.151 0.000 1.037 44 Y CB 1.525 40.045 38.460 0.099 0.000 1.305 44 Y HN -0.421 nan 8.280 nan 0.000 0.463 45 S N 0.671 116.572 115.700 0.335 0.000 2.543 45 S HA 0.667 5.135 4.470 -0.003 0.000 0.271 45 S C -1.626 173.186 174.600 0.354 0.000 1.148 45 S CA -0.829 57.488 58.200 0.196 0.000 0.914 45 S CB 1.950 65.210 63.200 0.100 0.000 1.096 45 S HN 0.354 nan 8.310 nan 0.000 0.471 46 V N 2.620 122.732 119.914 0.330 0.000 2.459 46 V HA 0.667 4.785 4.120 -0.003 0.000 0.295 46 V C -0.622 175.772 176.094 0.501 0.000 1.029 46 V CA -0.553 62.040 62.300 0.488 0.000 0.874 46 V CB 1.727 33.886 31.823 0.561 0.000 0.985 46 V HN 0.729 nan 8.190 nan 0.000 0.438 47 V N 4.396 124.636 119.914 0.542 0.000 2.656 47 V HA 0.522 4.640 4.120 -0.003 0.000 0.307 47 V C -0.291 175.967 176.094 0.272 0.000 1.051 47 V CA -0.978 61.540 62.300 0.363 0.000 0.893 47 V CB 1.972 34.006 31.823 0.351 0.000 0.999 47 V HN 0.868 nan 8.190 nan 0.000 0.426 48 K N 3.747 124.085 120.400 -0.103 0.000 2.307 48 K HA 0.576 4.894 4.320 -0.003 0.000 0.263 48 K C -1.439 175.009 176.600 -0.254 0.000 0.973 48 K CA -0.473 55.645 56.287 -0.280 0.000 0.846 48 K CB 0.836 32.738 32.500 -0.997 0.000 1.100 48 K HN 0.431 nan 8.250 nan 0.000 0.438 49 F N 2.948 122.843 119.950 -0.091 0.000 2.410 49 F HA 0.313 4.839 4.527 -0.002 0.000 0.348 49 F C 0.708 176.153 175.800 -0.592 0.000 1.106 49 F CA 0.231 58.098 58.000 -0.221 0.000 1.163 49 F CB 1.010 40.021 39.000 0.017 0.000 1.129 49 F HN 0.636 nan 8.300 nan 0.000 0.516 50 D N 0.875 120.800 120.400 -0.791 0.000 2.851 50 D HA 0.499 5.138 4.640 -0.003 0.000 0.339 50 D C -0.360 175.364 176.300 -0.960 0.000 1.347 50 D CA -0.342 53.012 54.000 -1.076 0.000 0.888 50 D CB 1.207 41.725 40.800 -0.469 0.000 1.431 50 D HN 0.430 nan 8.370 nan 0.000 0.509 51 I N 0.165 120.425 120.570 -0.516 0.000 3.246 51 I HA 0.548 4.716 4.170 -0.003 0.000 0.280 51 I C 1.145 177.133 176.117 -0.216 0.000 1.239 51 I CA 0.224 61.407 61.300 -0.196 0.000 1.336 51 I CB -0.626 37.378 38.000 0.006 0.000 1.383 51 I HN 0.552 nan 8.210 nan 0.000 0.617 52 A N 1.872 124.605 122.820 -0.145 0.000 2.386 52 A HA 0.549 4.868 4.320 -0.003 0.000 0.248 52 A C 0.151 177.584 177.584 -0.251 0.000 1.082 52 A CA 0.290 52.147 52.037 -0.300 0.000 0.789 52 A CB -0.794 18.026 19.000 -0.301 0.000 1.025 52 A HN 1.993 nan 8.150 nan 0.000 0.490 53 Y N -1.618 118.605 120.300 -0.128 0.000 3.057 53 Y HA -0.154 4.394 4.550 -0.002 0.000 0.192 53 Y C -1.787 174.004 175.900 -0.182 0.000 1.448 53 Y CA 0.158 58.178 58.100 -0.135 0.000 1.065 53 Y CB -2.372 36.043 38.460 -0.075 0.000 1.369 53 Y HN 0.654 nan 8.280 nan 0.000 0.460 54 P HA 0.447 nan 4.420 nan 0.000 0.274 54 P C -0.127 177.040 177.300 -0.222 0.000 1.246 54 P CA -0.209 62.725 63.100 -0.278 0.000 0.795 54 P CB 1.721 33.129 31.700 -0.486 0.000 1.006 55 K N -0.518 119.852 120.400 -0.049 0.000 2.556 55 K HA 0.573 4.891 4.320 -0.003 0.000 0.274 55 K C -0.444 176.224 176.600 0.114 0.000 0.966 55 K CA -0.233 56.093 56.287 0.065 0.000 0.865 55 K CB 2.148 34.679 32.500 0.053 0.000 1.444 55 K HN 0.905 nan 8.250 nan 0.000 0.433 56 G N 0.036 108.918 108.800 0.136 0.000 2.526 56 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.250 56 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.250 56 G C 0.440 175.407 174.900 0.112 0.000 1.289 56 G CA 0.305 45.467 45.100 0.102 0.000 0.947 56 G HN 0.666 nan 8.290 nan 0.000 0.517 57 E N -0.306 119.942 120.200 0.079 0.000 2.077 57 E HA -0.062 4.286 4.350 -0.003 0.000 0.193 57 E C 2.323 178.964 176.600 0.069 0.000 0.989 57 E CA 2.148 58.585 56.400 0.062 0.000 0.800 57 E CB -0.478 29.249 29.700 0.045 0.000 0.746 57 E HN 0.737 nan 8.360 nan 0.000 0.452 58 K N -1.225 119.225 120.400 0.083 0.000 2.116 58 K HA -0.054 4.264 4.320 -0.003 0.000 0.203 58 K C 2.340 179.023 176.600 0.138 0.000 1.052 58 K CA 1.079 57.418 56.287 0.088 0.000 0.952 58 K CB -0.182 32.362 32.500 0.072 0.000 0.729 58 K HN 0.539 nan 8.250 nan 0.000 0.446 59 H N 1.530 120.638 119.070 0.064 0.000 2.353 59 H HA -0.098 4.456 4.556 -0.003 0.000 0.300 59 H C 1.947 177.355 175.328 0.134 0.000 1.090 59 H CA 1.886 57.983 56.048 0.082 0.000 1.327 59 H CB 0.023 29.815 29.762 0.051 0.000 1.383 59 H HN -0.010 nan 8.280 nan 0.000 0.508 60 E N -0.391 119.802 120.200 -0.012 0.000 2.110 60 E HA -0.084 4.265 4.350 -0.003 0.000 0.193 60 E C 2.490 179.083 176.600 -0.011 0.000 0.988 60 E CA 0.777 57.145 56.400 -0.054 0.000 0.804 60 E CB -0.745 28.962 29.700 0.011 0.000 0.745 60 E HN 0.720 nan 8.360 nan 0.000 0.458 61 A N -0.456 122.392 122.820 0.047 0.000 1.930 61 A HA -0.065 4.254 4.320 -0.003 0.000 0.217 61 A C 1.965 179.637 177.584 0.146 0.000 1.175 61 A CA 1.436 53.519 52.037 0.076 0.000 0.627 61 A CB -0.627 18.413 19.000 0.067 0.000 0.815 61 A HN 0.485 nan 8.150 nan 0.000 0.443 62 F N 1.092 121.051 119.950 0.014 0.000 2.259 62 F HA -0.079 4.446 4.527 -0.003 0.000 0.298 62 F C 2.442 178.295 175.800 0.088 0.000 1.088 62 F CA 1.936 59.997 58.000 0.102 0.000 1.358 62 F CB -0.296 38.754 39.000 0.083 0.000 1.040 62 F HN 0.199 nan 8.300 nan 0.000 0.505 63 T N 0.383 114.970 114.554 0.055 0.000 2.684 63 T HA -0.229 4.119 4.350 -0.003 0.000 0.267 63 T C 2.223 176.889 174.700 -0.057 0.000 1.036 63 T CA 1.505 63.572 62.100 -0.054 0.000 1.148 63 T CB -0.807 67.973 68.868 -0.146 0.000 0.863 63 T HN 0.347 nan 8.240 nan 0.000 0.436 64 A N 0.982 123.788 122.820 -0.024 0.000 1.933 64 A HA -0.008 4.311 4.320 -0.003 0.000 0.218 64 A C 2.011 179.575 177.584 -0.033 0.000 1.175 64 A CA 1.363 53.387 52.037 -0.021 0.000 0.628 64 A CB -0.929 18.075 19.000 0.007 0.000 0.814 64 A HN 0.486 nan 8.150 nan 0.000 0.444 65 F N 1.071 120.922 119.950 -0.165 0.000 2.046 65 F HA -0.175 4.351 4.527 -0.002 0.000 0.297 65 F C 2.673 178.305 175.800 -0.280 0.000 1.123 65 F CA 1.939 59.800 58.000 -0.232 0.000 1.199 65 F CB -0.803 38.022 39.000 -0.291 0.000 0.972 65 F HN 0.234 nan 8.300 nan 0.000 0.474 66 S N 0.224 115.583 115.700 -0.569 0.000 2.381 66 S HA -0.321 4.147 4.470 -0.003 0.000 0.230 66 S C 2.050 176.506 174.600 -0.241 0.000 1.052 66 S CA 2.244 60.149 58.200 -0.493 0.000 1.068 66 S CB -0.547 62.514 63.200 -0.232 0.000 0.918 66 S HN 0.601 nan 8.310 nan 0.000 0.448 67 K N 0.410 120.716 120.400 -0.158 0.000 2.217 67 K HA 0.029 4.347 4.320 -0.003 0.000 0.202 67 K C 2.522 179.055 176.600 -0.112 0.000 1.051 67 K CA 1.279 57.519 56.287 -0.080 0.000 0.952 67 K CB -0.286 32.170 32.500 -0.073 0.000 0.736 67 K HN 0.435 nan 8.250 nan 0.000 0.453 68 S N 0.733 116.315 115.700 -0.196 0.000 2.458 68 S HA 0.055 4.523 4.470 -0.003 0.000 0.223 68 S C 2.127 176.557 174.600 -0.284 0.000 1.019 68 S CA 0.591 58.675 58.200 -0.193 0.000 0.937 68 S CB -0.010 63.103 63.200 -0.146 0.000 0.788 68 S HN 0.292 nan 8.310 nan 0.000 0.511 69 A N 1.822 124.340 122.820 -0.503 0.000 1.902 69 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 69 A C 2.075 179.393 177.584 -0.443 0.000 1.181 69 A CA 1.594 53.290 52.037 -0.569 0.000 0.623 69 A CB -1.222 17.229 19.000 -0.915 0.000 0.818 69 A HN 0.731 nan 8.150 nan 0.000 0.443 70 H N -0.598 118.309 119.070 -0.272 0.000 2.387 70 H HA -0.109 4.446 4.556 -0.003 0.000 0.299 70 H C 2.076 177.330 175.328 -0.124 0.000 1.090 70 H CA 1.861 57.807 56.048 -0.169 0.000 1.332 70 H CB -0.092 29.582 29.762 -0.148 0.000 1.386 70 H HN 0.572 nan 8.280 nan 0.000 0.516 71 K N 0.522 120.903 120.400 -0.033 0.000 2.148 71 K HA -0.033 4.285 4.320 -0.003 0.000 0.204 71 K C 2.190 178.756 176.600 -0.057 0.000 1.050 71 K CA 0.947 57.211 56.287 -0.039 0.000 0.942 71 K CB 0.145 32.614 32.500 -0.052 0.000 0.724 71 K HN 0.183 nan 8.250 nan 0.000 0.446 72 A N -0.489 122.271 122.820 -0.100 0.000 1.943 72 A HA 0.044 4.362 4.320 -0.003 0.000 0.213 72 A C 1.027 178.570 177.584 -0.069 0.000 1.181 72 A CA 0.982 52.962 52.037 -0.095 0.000 0.653 72 A CB 0.206 19.116 19.000 -0.149 0.000 0.833 72 A HN 0.279 nan 8.150 nan 0.000 0.451 73 T N -2.365 112.136 114.554 -0.088 0.000 2.893 73 T HA 0.528 4.876 4.350 -0.003 0.000 0.293 73 T C 0.801 175.489 174.700 -0.020 0.000 1.027 73 T CA 0.322 62.390 62.100 -0.054 0.000 0.988 73 T CB 1.727 70.551 68.868 -0.075 0.000 1.043 73 T HN 0.262 nan 8.240 nan 0.000 0.461 74 K N 1.777 122.193 120.400 0.026 0.000 2.228 74 K HA 0.092 4.410 4.320 -0.003 0.000 0.202 74 K C 1.124 177.792 176.600 0.113 0.000 1.051 74 K CA 1.333 57.658 56.287 0.062 0.000 0.960 74 K CB -0.241 nan 32.500 nan 0.000 0.743 74 K HN 0.710 nan 8.250 nan 0.000 0.458 75 D N -0.878 119.594 120.400 0.119 0.000 2.395 75 D HA 0.189 4.828 4.640 -0.003 0.000 0.213 75 D C -0.536 175.921 176.300 0.262 0.000 1.110 75 D CA -0.105 54.015 54.000 0.201 0.000 0.835 75 D CB 0.414 41.330 40.800 0.192 0.000 0.965 75 D HN 0.328 nan 8.370 nan 0.000 0.505 76 L N 0.623 121.922 121.223 0.126 0.000 2.342 76 L HA 0.442 4.780 4.340 -0.003 0.000 0.271 76 L C -1.375 175.378 176.870 -0.194 0.000 1.008 76 L CA -0.730 54.140 54.840 0.050 0.000 0.818 76 L CB 2.321 44.373 42.059 -0.011 0.000 1.296 76 L HN -0.216 nan 8.230 nan 0.000 0.427 77 L N 5.109 126.121 121.223 -0.352 0.000 2.309 77 L HA 0.523 4.861 4.340 -0.003 0.000 0.282 77 L C -1.094 175.622 176.870 -0.257 0.000 1.036 77 L CA -0.694 53.778 54.840 -0.613 0.000 0.806 77 L CB 1.535 42.993 42.059 -1.001 0.000 1.220 77 L HN 0.561 nan 8.230 nan 0.000 0.429 78 I N 4.472 124.926 120.570 -0.194 0.000 2.355 78 I HA 0.542 4.711 4.170 -0.003 0.000 0.288 78 I C 0.201 176.358 176.117 0.066 0.000 0.999 78 I CA -0.329 60.965 61.300 -0.011 0.000 1.163 78 I CB 0.824 38.770 38.000 -0.089 0.000 1.316 78 I HN 0.580 nan 8.210 nan 0.000 0.454 79 A N 4.974 127.888 122.820 0.155 0.000 2.479 79 A HA 0.978 5.297 4.320 -0.003 0.000 0.296 79 A C -0.239 177.401 177.584 0.093 0.000 1.121 79 A CA -0.480 51.588 52.037 0.052 0.000 0.743 79 A CB 1.979 20.915 19.000 -0.108 0.000 1.323 79 A HN 0.715 nan 8.150 nan 0.000 0.415 80 T N -2.132 112.400 114.554 -0.037 0.000 2.903 80 T HA 0.719 5.067 4.350 -0.003 0.000 0.299 80 T C -1.182 173.358 174.700 -0.266 0.000 1.093 80 T CA -0.681 61.326 62.100 -0.154 0.000 1.002 80 T CB 1.402 70.219 68.868 -0.086 0.000 1.127 80 T HN 1.045 nan 8.240 nan 0.000 0.488 81 V N 1.084 120.739 119.914 -0.432 0.000 2.668 81 V HA 0.757 4.875 4.120 -0.003 0.000 0.304 81 V C 0.395 176.257 176.094 -0.386 0.000 1.071 81 V CA -0.681 61.350 62.300 -0.449 0.000 0.894 81 V CB 1.951 33.255 31.823 -0.865 0.000 1.008 81 V HN 1.333 nan 8.190 nan 0.000 0.425 82 G N 3.323 111.958 108.800 -0.273 0.000 2.368 82 G HA2 0.606 4.565 3.960 -0.003 0.000 0.320 82 G HA3 0.606 4.565 3.960 -0.003 0.000 0.320 82 G C -0.978 173.822 174.900 -0.168 0.000 1.158 82 G CA -0.423 44.519 45.100 -0.264 0.000 0.912 82 G HN 0.547 nan 8.290 nan 0.000 0.456 83 V N 2.214 122.044 119.914 -0.138 0.000 2.417 83 V HA 0.397 4.515 4.120 -0.003 0.000 0.291 83 V C 0.226 176.344 176.094 0.039 0.000 1.024 83 V CA -1.004 61.302 62.300 0.010 0.000 0.861 83 V CB 1.468 33.388 31.823 0.161 0.000 0.985 83 V HN 0.562 nan 8.190 nan 0.000 0.436 84 K N 2.058 122.484 120.400 0.043 0.000 2.156 84 K HA 0.325 4.644 4.320 -0.003 0.000 0.271 84 K C 0.114 176.759 176.600 0.076 0.000 0.995 84 K CA -0.604 55.719 56.287 0.059 0.000 0.890 84 K CB 1.494 34.018 32.500 0.041 0.000 1.073 84 K HN 1.010 nan 8.250 nan 0.000 0.454 85 D N -0.575 119.873 120.400 0.081 0.000 2.894 85 D HA 0.179 4.817 4.640 -0.003 0.000 0.248 85 D C -0.233 176.095 176.300 0.048 0.000 1.291 85 D CA -0.097 53.944 54.000 0.067 0.000 0.840 85 D CB -0.483 40.363 40.800 0.075 0.000 1.044 85 D HN 0.629 nan 8.370 nan 0.000 0.484 86 Y N -2.257 118.068 120.300 0.043 0.000 2.554 86 Y HA 0.472 5.020 4.550 -0.003 0.000 0.338 86 Y C 0.894 176.814 175.900 0.034 0.000 1.247 86 Y CA -0.815 57.306 58.100 0.037 0.000 1.255 86 Y CB 0.578 39.063 38.460 0.042 0.000 1.346 86 Y HN 0.699 nan 8.280 nan 0.000 0.481 87 G N 0.147 108.963 108.800 0.027 0.000 2.554 87 G HA2 0.380 4.338 3.960 -0.003 0.000 0.253 87 G HA3 0.380 4.338 3.960 -0.003 0.000 0.253 87 G C 0.437 175.349 174.900 0.021 0.000 1.172 87 G CA 1.644 46.759 45.100 0.024 0.000 0.950 87 G HN 2.617 nan 8.290 nan 0.000 0.557 88 E N -0.465 119.747 120.200 0.020 0.000 2.542 88 E HA 0.740 5.088 4.350 -0.003 0.000 0.224 88 E C 1.828 178.439 176.600 0.019 0.000 1.110 88 E CA 1.221 57.631 56.400 0.017 0.000 1.350 88 E CB -0.643 29.065 29.700 0.014 0.000 1.302 88 E HN 2.610 nan 8.360 nan 0.000 0.435 89 L N -1.636 119.601 121.223 0.024 0.000 3.678 89 L HA 0.093 4.431 4.340 -0.003 0.000 0.425 89 L C 0.876 177.763 176.870 0.028 0.000 1.240 89 L CA 1.800 56.657 54.840 0.028 0.000 0.876 89 L CB -2.873 39.202 42.059 0.025 0.000 1.766 89 L HN 1.546 nan 8.230 nan 0.000 0.917 90 E N 1.341 121.555 120.200 0.022 0.000 2.905 90 E HA 0.300 4.648 4.350 -0.003 0.000 0.240 90 E C 1.293 177.904 176.600 0.017 0.000 0.990 90 E CA 0.408 56.815 56.400 0.012 0.000 0.954 90 E CB -0.559 29.138 29.700 -0.004 0.000 0.908 90 E HN 2.056 nan 8.360 nan 0.000 0.532 91 N N 0.095 118.807 118.700 0.020 0.000 2.800 91 N HA -0.272 4.466 4.740 -0.003 0.000 0.250 91 N C 1.470 177.024 175.510 0.073 0.000 1.078 91 N CA 1.702 54.774 53.050 0.037 0.000 0.804 91 N CB -2.085 36.414 38.487 0.020 0.000 1.135 91 N HN 1.003 nan 8.380 nan 0.000 0.565 92 K N 0.479 120.915 120.400 0.060 0.000 1.985 92 K HA 0.244 4.563 4.320 -0.003 0.000 0.210 92 K C 2.396 179.019 176.600 0.039 0.000 1.047 92 K CA 2.068 58.394 56.287 0.065 0.000 0.932 92 K CB -1.129 31.399 32.500 0.047 0.000 0.716 92 K HN 0.446 nan 8.250 nan 0.000 0.439 93 A N 0.370 123.200 122.820 0.017 0.000 1.986 93 A HA -0.020 4.298 4.320 -0.003 0.000 0.220 93 A C 2.394 179.963 177.584 -0.026 0.000 1.171 93 A CA 1.882 53.913 52.037 -0.009 0.000 0.640 93 A CB -0.446 18.549 19.000 -0.009 0.000 0.811 93 A HN 0.516 nan 8.150 nan 0.000 0.451 94 L N -0.445 120.782 121.223 0.006 0.000 2.068 94 L HA 0.104 4.442 4.340 -0.003 0.000 0.204 94 L C 2.511 179.410 176.870 0.048 0.000 1.076 94 L CA 2.069 56.914 54.840 0.008 0.000 0.753 94 L CB -1.194 40.874 42.059 0.015 0.000 0.910 94 L HN 0.306 nan 8.230 nan 0.000 0.439 95 G N -0.817 108.046 108.800 0.106 0.000 2.514 95 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.217 95 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.217 95 G C 1.273 176.104 174.900 -0.114 0.000 1.198 95 G CA 1.038 46.117 45.100 -0.035 0.000 0.780 95 G HN 0.411 nan 8.290 nan 0.000 0.565 96 D N -0.053 120.309 120.400 -0.062 0.000 2.157 96 D HA -0.172 4.466 4.640 -0.003 0.000 0.191 96 D C 2.321 178.521 176.300 -0.167 0.000 1.004 96 D CA 1.141 55.087 54.000 -0.090 0.000 0.854 96 D CB -0.358 40.406 40.800 -0.060 0.000 0.936 96 D HN 0.364 nan 8.370 nan 0.000 0.446 97 R N -0.383 119.973 120.500 -0.239 0.000 2.103 97 R HA -0.189 4.149 4.340 -0.003 0.000 0.242 97 R C 1.161 177.053 176.300 -0.680 0.000 1.142 97 R CA 1.300 57.127 56.100 -0.455 0.000 0.960 97 R CB -0.251 29.723 30.300 -0.545 0.000 0.858 97 R HN 0.301 nan 8.270 nan 0.000 0.439 98 Y N 0.055 120.127 120.300 -0.381 0.000 2.571 98 Y HA 0.210 4.758 4.550 -0.003 0.000 0.275 98 Y C 0.856 176.609 175.900 -0.245 0.000 1.179 98 Y CA 0.525 58.314 58.100 -0.518 0.000 1.242 98 Y CB 0.451 38.164 38.460 -1.245 0.000 1.126 98 Y HN 0.145 nan 8.280 nan 0.000 0.524 99 K N 0.181 120.523 120.400 -0.097 0.000 3.156 99 K HA -0.135 4.183 4.320 -0.003 0.000 0.266 99 K C -0.027 176.569 176.600 -0.007 0.000 0.966 99 K CA 0.878 57.149 56.287 -0.028 0.000 0.719 99 K CB -3.060 nan 32.500 nan 0.000 1.333 99 K HN 0.631 nan 8.250 nan 0.000 0.468 100 V N -1.237 118.642 119.914 -0.058 0.000 2.488 100 V HA 0.581 4.699 4.120 -0.003 0.000 0.277 100 V C 0.119 176.132 176.094 -0.134 0.000 1.046 100 V CA -0.536 61.749 62.300 -0.024 0.000 0.986 100 V CB 1.770 33.606 31.823 0.022 0.000 0.989 100 V HN 0.459 nan 8.190 nan 0.000 0.475 101 D N 4.280 124.570 120.400 -0.182 0.000 2.352 101 D HA 0.196 4.835 4.640 -0.003 0.000 0.245 101 D C 0.991 176.907 176.300 -0.640 0.000 1.224 101 D CA 0.099 53.929 54.000 -0.284 0.000 0.879 101 D CB 0.921 41.615 40.800 -0.177 0.000 1.057 101 D HN 0.813 nan 8.370 nan 0.000 0.491 102 D N 2.276 122.212 120.400 -0.774 0.000 2.350 102 D HA -0.061 4.578 4.640 -0.003 0.000 0.213 102 D C 1.381 177.339 176.300 -0.570 0.000 1.031 102 D CA -0.010 53.196 54.000 -1.324 0.000 0.861 102 D CB -0.011 40.337 40.800 -0.754 0.000 0.926 102 D HN 0.365 nan 8.370 nan 0.000 0.520 103 K N 0.874 121.075 120.400 -0.332 0.000 2.589 103 K HA 0.016 4.335 4.320 -0.003 0.000 0.192 103 K C 0.702 177.215 176.600 -0.146 0.000 1.029 103 K CA 0.164 56.349 56.287 -0.170 0.000 1.031 103 K CB -0.530 nan 32.500 nan 0.000 0.821 103 K HN 0.102 nan 8.250 nan 0.000 0.502 104 N N -0.440 118.127 118.700 -0.221 0.000 3.151 104 N HA 0.223 4.961 4.740 -0.003 0.000 0.219 104 N C -2.068 173.392 175.510 -0.084 0.000 1.434 104 N CA -0.350 52.632 53.050 -0.113 0.000 0.767 104 N CB 0.299 38.746 38.487 -0.067 0.000 1.564 104 N HN 0.125 nan 8.380 nan 0.000 0.612 105 F N 1.819 121.774 119.950 0.009 0.000 2.497 105 F HA 0.674 5.200 4.527 -0.002 0.000 0.331 105 F C -1.387 174.413 175.800 0.000 0.000 1.060 105 F CA -1.692 56.318 58.000 0.016 0.000 0.989 105 F CB 0.700 39.716 39.000 0.026 0.000 1.245 105 F HN 0.189 nan 8.300 nan 0.000 0.486 106 P HA 0.361 nan 4.420 nan 0.000 0.278 106 P C -1.509 175.942 177.300 0.252 0.000 1.258 106 P CA -0.455 62.773 63.100 0.214 0.000 0.811 106 P CB 1.345 33.038 31.700 -0.012 0.000 1.063 107 S N 0.367 116.273 115.700 0.343 0.000 2.503 107 S HA 0.624 5.092 4.470 -0.003 0.000 0.301 107 S C -0.044 174.706 174.600 0.250 0.000 1.087 107 S CA -0.605 57.737 58.200 0.236 0.000 1.042 107 S CB 0.759 64.189 63.200 0.385 0.000 1.043 107 S HN 0.299 nan 8.310 nan 0.000 0.489 108 I N 2.829 123.360 120.570 -0.064 0.000 2.466 108 I HA 0.469 4.637 4.170 -0.003 0.000 0.289 108 I C -1.491 174.565 176.117 -0.102 0.000 1.026 108 I CA -0.451 60.863 61.300 0.024 0.000 1.078 108 I CB 1.381 39.303 38.000 -0.129 0.000 1.249 108 I HN 0.488 nan 8.210 nan 0.000 0.429 109 F N 5.925 126.019 119.950 0.241 0.000 2.532 109 F HA 0.569 5.095 4.527 -0.002 0.000 0.321 109 F C -0.315 175.666 175.800 0.302 0.000 1.089 109 F CA -0.680 57.433 58.000 0.188 0.000 0.926 109 F CB 2.052 41.077 39.000 0.041 0.000 1.168 109 F HN 0.230 nan 8.300 nan 0.000 0.459 110 L N 3.573 125.015 121.223 0.365 0.000 2.322 110 L HA 0.647 4.985 4.340 -0.003 0.000 0.281 110 L C -1.653 175.209 176.870 -0.014 0.000 1.014 110 L CA -0.475 54.503 54.840 0.230 0.000 0.815 110 L CB 0.895 42.944 42.059 -0.017 0.000 1.247 110 L HN 0.442 nan 8.230 nan 0.000 0.421 111 F N 3.377 123.515 119.950 0.314 0.000 2.480 111 F HA 0.454 4.980 4.527 -0.001 0.000 0.329 111 F C 0.537 176.494 175.800 0.262 0.000 1.091 111 F CA -0.869 57.303 58.000 0.285 0.000 0.972 111 F CB 1.538 40.679 39.000 0.234 0.000 1.150 111 F HN 0.321 nan 8.300 nan 0.000 0.467 112 K N 1.649 122.292 120.400 0.405 0.000 2.811 112 K HA 0.397 4.715 4.320 -0.003 0.000 0.217 112 K C 0.803 177.452 176.600 0.082 0.000 1.115 112 K CA 0.333 56.760 56.287 0.235 0.000 1.179 112 K CB 0.423 33.076 32.500 0.255 0.000 0.994 112 K HN 1.031 nan 8.250 nan 0.000 0.464 113 G N 1.560 110.443 108.800 0.139 0.000 2.179 113 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.220 113 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.220 113 G C -0.304 174.657 174.900 0.101 0.000 0.990 113 G CA -0.434 44.700 45.100 0.056 0.000 0.646 113 G HN 0.410 nan 8.290 nan 0.000 0.517 114 N N 0.141 118.966 118.700 0.207 0.000 2.519 114 N HA 0.607 5.345 4.740 -0.003 0.000 0.286 114 N C 1.021 176.767 175.510 0.393 0.000 1.079 114 N CA 0.429 53.618 53.050 0.231 0.000 0.878 114 N CB 1.366 39.980 38.487 0.211 0.000 1.375 114 N HN 0.456 nan 8.380 nan 0.000 0.514 115 A N 2.473 125.473 122.820 0.299 0.000 2.121 115 A HA -0.082 4.236 4.320 -0.003 0.000 0.218 115 A C 1.044 179.061 177.584 0.721 0.000 1.154 115 A CA 1.137 53.424 52.037 0.417 0.000 0.679 115 A CB 0.005 19.181 19.000 0.294 0.000 0.795 115 A HN 0.661 nan 8.150 nan 0.000 0.458 116 D N -0.248 120.449 120.400 0.496 0.000 2.347 116 D HA 0.070 4.709 4.640 -0.003 0.000 0.213 116 D C -0.275 176.271 176.300 0.409 0.000 0.985 116 D CA 0.466 54.713 54.000 0.411 0.000 0.879 116 D CB 0.218 41.149 40.800 0.218 0.000 0.919 116 D HN 0.336 nan 8.370 nan 0.000 0.526 117 E N -0.095 120.376 120.200 0.451 0.000 2.255 117 E HA 0.426 4.775 4.350 -0.003 0.000 0.256 117 E C -1.029 175.725 176.600 0.255 0.000 0.887 117 E CA -0.851 55.680 56.400 0.218 0.000 0.782 117 E CB 1.219 31.022 29.700 0.171 0.000 1.214 117 E HN 0.335 nan 8.360 nan 0.000 0.417 118 Y N -1.238 119.101 120.300 0.064 0.000 2.571 118 Y HA 0.783 5.331 4.550 -0.003 0.000 0.341 118 Y C -0.994 174.887 175.900 -0.031 0.000 1.076 118 Y CA -1.444 56.542 58.100 -0.190 0.000 1.029 118 Y CB 1.319 39.442 38.460 -0.560 0.000 1.308 118 Y HN 0.387 nan 8.280 nan 0.000 0.461 119 V N 3.339 123.341 119.914 0.146 0.000 2.409 119 V HA 0.388 4.507 4.120 -0.003 0.000 0.291 119 V C -0.705 175.539 176.094 0.250 0.000 1.020 119 V CA -0.393 62.011 62.300 0.172 0.000 0.848 119 V CB 1.407 33.289 31.823 0.098 0.000 0.990 119 V HN 0.982 nan 8.190 nan 0.000 0.430 120 Q N 4.145 124.005 119.800 0.099 0.000 2.293 120 Q HA 0.391 4.730 4.340 -0.003 0.000 0.251 120 Q C -0.547 175.325 176.000 -0.213 0.000 0.930 120 Q CA -0.727 54.874 55.803 -0.337 0.000 0.893 120 Q CB 1.555 29.986 28.738 -0.512 0.000 1.215 120 Q HN 0.827 nan 8.270 nan 0.000 0.425 121 L N 6.677 127.592 121.223 -0.515 0.000 2.477 121 L HA 0.267 4.605 4.340 -0.003 0.000 0.272 121 L C -2.255 174.379 176.870 -0.393 0.000 1.157 121 L CA -0.987 53.433 54.840 -0.701 0.000 0.889 121 L CB 0.372 41.767 42.059 -1.107 0.000 1.158 121 L HN 0.570 nan 8.230 nan 0.000 0.473 122 P HA -0.015 nan 4.420 nan 0.000 0.266 122 P C 0.546 177.719 177.300 -0.212 0.000 1.186 122 P CA 0.447 63.440 63.100 -0.179 0.000 0.767 122 P CB 0.523 32.105 31.700 -0.197 0.000 0.820 123 S N 1.882 117.548 115.700 -0.057 0.000 2.419 123 S HA -0.221 4.247 4.470 -0.003 0.000 0.233 123 S C 1.548 176.124 174.600 -0.039 0.000 1.016 123 S CA 1.203 59.373 58.200 -0.049 0.000 0.974 123 S CB -1.093 62.109 63.200 0.003 0.000 0.786 123 S HN 0.658 nan 8.310 nan 0.000 0.492 124 H N 0.436 119.467 119.070 -0.064 0.000 2.551 124 H HA 0.318 4.872 4.556 -0.002 0.000 0.266 124 H C 0.180 175.476 175.328 -0.053 0.000 0.977 124 H CA 0.103 56.122 56.048 -0.049 0.000 1.163 124 H CB -0.824 28.916 29.762 -0.036 0.000 1.381 124 H HN 0.300 nan 8.280 nan 0.000 0.581 125 V N 2.401 122.053 119.914 -0.437 0.000 2.432 125 V HA 0.252 4.371 4.120 -0.003 0.000 0.275 125 V C 0.426 176.400 176.094 -0.201 0.000 1.043 125 V CA 0.085 62.172 62.300 -0.356 0.000 0.925 125 V CB 0.744 32.316 31.823 -0.419 0.000 0.985 125 V HN 0.610 nan 8.190 nan 0.000 0.466 126 D N 3.725 124.049 120.400 -0.127 0.000 2.424 126 D HA 0.390 5.028 4.640 -0.003 0.000 0.244 126 D C 0.001 176.244 176.300 -0.094 0.000 1.134 126 D CA -0.310 53.642 54.000 -0.081 0.000 0.881 126 D CB 1.268 42.041 40.800 -0.046 0.000 1.191 126 D HN 0.486 nan 8.370 nan 0.000 0.445 127 V N 3.190 123.060 119.914 -0.073 0.000 2.276 127 V HA 0.462 4.581 4.120 -0.003 0.000 0.249 127 V C 0.841 176.918 176.094 -0.028 0.000 1.160 127 V CA 0.096 62.355 62.300 -0.068 0.000 1.042 127 V CB -0.488 31.308 31.823 -0.046 0.000 1.224 127 V HN 0.886 nan 8.190 nan 0.000 0.496 128 T N 0.826 115.353 114.554 -0.044 0.000 2.887 128 T HA 0.507 4.855 4.350 -0.003 0.000 0.292 128 T C 0.856 175.544 174.700 -0.021 0.000 1.087 128 T CA -0.705 61.385 62.100 -0.017 0.000 1.009 128 T CB 2.063 70.921 68.868 -0.017 0.000 1.203 128 T HN 0.153 nan 8.240 nan 0.000 0.518 129 L N 0.135 121.366 121.223 0.012 0.000 2.017 129 L HA -0.067 4.271 4.340 -0.003 0.000 0.208 129 L C 1.755 178.643 176.870 0.031 0.000 1.073 129 L CA 2.086 56.951 54.840 0.043 0.000 0.745 129 L CB -0.515 41.576 42.059 0.053 0.000 0.894 129 L HN 0.780 nan 8.230 nan 0.000 0.432 130 D N -0.299 120.111 120.400 0.016 0.000 2.178 130 D HA -0.156 4.483 4.640 -0.003 0.000 0.202 130 D C 1.819 178.121 176.300 0.004 0.000 0.974 130 D CA 0.731 54.740 54.000 0.015 0.000 0.841 130 D CB 0.051 40.861 40.800 0.017 0.000 0.953 130 D HN 0.296 nan 8.370 nan 0.000 0.478 131 N N -0.059 118.626 118.700 -0.026 0.000 2.270 131 N HA -0.071 4.668 4.740 -0.003 0.000 0.181 131 N C 1.419 176.890 175.510 -0.066 0.000 1.016 131 N CA 0.322 53.345 53.050 -0.045 0.000 0.870 131 N CB -0.073 38.363 38.487 -0.085 0.000 0.979 131 N HN 0.124 nan 8.380 nan 0.000 0.431 132 L N 1.667 122.802 121.223 -0.147 0.000 2.023 132 L HA -0.022 4.317 4.340 -0.003 0.000 0.205 132 L C 1.947 178.694 176.870 -0.206 0.000 1.073 132 L CA 1.540 56.157 54.840 -0.372 0.000 0.745 132 L CB -0.908 40.681 42.059 -0.784 0.000 0.900 132 L HN 0.059 nan 8.230 nan 0.000 0.435 133 K N -0.649 119.755 120.400 0.008 0.000 2.044 133 K HA -0.202 4.117 4.320 -0.003 0.000 0.210 133 K C 2.046 178.704 176.600 0.097 0.000 1.049 133 K CA 1.671 58.037 56.287 0.132 0.000 0.927 133 K CB -0.363 32.181 32.500 0.074 0.000 0.713 133 K HN 0.339 nan 8.250 nan 0.000 0.443 134 A N 0.869 123.740 122.820 0.085 0.000 1.930 134 A HA -0.155 4.163 4.320 -0.003 0.000 0.217 134 A C 1.995 179.653 177.584 0.123 0.000 1.175 134 A CA 1.095 53.190 52.037 0.097 0.000 0.627 134 A CB -0.645 18.398 19.000 0.071 0.000 0.815 134 A HN 0.387 nan 8.150 nan 0.000 0.443 135 F N 0.550 120.467 119.950 -0.055 0.000 2.171 135 F HA -0.116 4.409 4.527 -0.003 0.000 0.300 135 F C 2.093 177.872 175.800 -0.035 0.000 1.090 135 F CA 1.685 59.648 58.000 -0.062 0.000 1.293 135 F CB -0.245 38.687 39.000 -0.113 0.000 1.013 135 F HN 0.023 nan 8.300 nan 0.000 0.486 136 V N 0.123 119.977 119.914 -0.100 0.000 2.379 136 V HA -0.236 3.883 4.120 -0.003 0.000 0.245 136 V C 2.507 178.501 176.094 -0.166 0.000 1.044 136 V CA 2.043 64.229 62.300 -0.190 0.000 1.036 136 V CB -0.768 31.090 31.823 0.059 0.000 0.664 136 V HN 0.556 nan 8.190 nan 0.000 0.453 137 S N 0.407 116.084 115.700 -0.039 0.000 2.496 137 S HA 0.093 4.561 4.470 -0.003 0.000 0.224 137 S C 2.000 176.573 174.600 -0.045 0.000 0.996 137 S CA 0.783 58.978 58.200 -0.008 0.000 0.927 137 S CB -0.120 63.166 63.200 0.144 0.000 0.774 137 S HN 0.502 nan 8.310 nan 0.000 0.524 138 A N 2.790 125.579 122.820 -0.052 0.000 2.019 138 A HA -0.017 4.301 4.320 -0.003 0.000 0.219 138 A C 1.928 179.453 177.584 -0.097 0.000 1.164 138 A CA 1.310 53.318 52.037 -0.048 0.000 0.644 138 A CB -0.403 18.591 19.000 -0.010 0.000 0.805 138 A HN 0.591 nan 8.150 nan 0.000 0.449 139 N N -0.851 117.735 118.700 -0.189 0.000 2.184 139 N HA 0.065 4.803 4.740 -0.003 0.000 0.206 139 N C -0.099 175.285 175.510 -0.211 0.000 1.151 139 N CA 1.013 53.934 53.050 -0.214 0.000 0.878 139 N CB 0.984 39.248 38.487 -0.371 0.000 1.014 139 N HN 0.639 nan 8.380 nan 0.000 0.512 140 T N -3.126 111.277 114.554 -0.251 0.000 2.786 140 T HA 0.295 4.644 4.350 -0.003 0.000 0.316 140 T C -2.754 171.781 174.700 -0.274 0.000 1.503 140 T CA -0.985 60.862 62.100 -0.422 0.000 1.019 140 T CB 2.172 70.489 68.868 -0.917 0.000 1.415 140 T HN -0.327 nan 8.240 nan 0.000 0.496 141 P HA 0.223 nan 4.420 nan 0.000 0.234 141 P C 0.434 177.694 177.300 -0.067 0.000 1.167 141 P CA 0.189 63.237 63.100 -0.085 0.000 0.763 141 P CB -0.153 31.548 31.700 0.002 0.000 0.835 142 L N -1.288 119.848 121.223 -0.146 0.000 2.476 142 L HA 0.229 4.567 4.340 -0.003 0.000 0.255 142 L C 0.140 177.060 176.870 0.082 0.000 1.218 142 L CA -0.413 54.395 54.840 -0.054 0.000 0.819 142 L CB -0.051 41.934 42.059 -0.123 0.000 1.119 142 L HN -0.078 nan 8.230 nan 0.000 0.485 143 Y N -0.047 120.217 120.300 -0.060 0.000 2.313 143 Y HA 0.320 4.868 4.550 -0.003 0.000 0.320 143 Y C -0.083 175.801 175.900 -0.026 0.000 1.171 143 Y CA -0.705 57.373 58.100 -0.037 0.000 1.093 143 Y CB 1.026 39.468 38.460 -0.029 0.000 1.224 143 Y HN 0.399 nan 8.280 nan 0.000 0.421 144 I N 3.878 124.064 120.570 -0.640 0.000 3.627 144 I HA 0.576 4.745 4.170 -0.003 0.000 0.221 144 I C 1.138 176.813 176.117 -0.737 0.000 1.024 144 I CA 0.919 61.875 61.300 -0.573 0.000 1.456 144 I CB -0.334 37.517 38.000 -0.249 0.000 1.325 144 I HN 0.767 nan 8.210 nan 0.000 0.426 145 G N -1.107 107.368 108.800 -0.541 0.000 2.339 145 G HA2 0.540 4.499 3.960 -0.003 0.000 0.381 145 G HA3 0.540 4.499 3.960 -0.003 0.000 0.381 145 G C -0.817 174.014 174.900 -0.117 0.000 1.400 145 G CA -0.256 44.682 45.100 -0.271 0.000 1.002 145 G HN 0.946 nan 8.290 nan 0.000 0.633 146 R N -2.145 118.326 120.500 -0.048 0.000 1.144 146 R HA 0.475 4.813 4.340 -0.003 0.000 0.425 146 R C 0.008 176.296 176.300 -0.020 0.000 1.320 146 R CA 1.627 57.715 56.100 -0.019 0.000 0.888 146 R CB -2.119 nan 30.300 nan 0.000 2.911 146 R HN 2.731 nan 8.270 nan 0.000 0.510 147 D N 0.813 121.209 120.400 -0.007 0.000 2.339 147 D HA 0.725 5.363 4.640 -0.003 0.000 0.256 147 D C 1.406 177.709 176.300 0.006 0.000 1.214 147 D CA 1.132 55.129 54.000 -0.005 0.000 0.877 147 D CB 0.839 41.637 40.800 -0.004 0.000 1.111 147 D HN 2.419 nan 8.370 nan 0.000 0.478 148 G N -0.684 108.120 108.800 0.006 0.000 2.999 148 G HA2 0.462 4.421 3.960 -0.003 0.000 0.686 148 G HA3 0.462 4.421 3.960 -0.003 0.000 0.686 148 G C 0.042 174.956 174.900 0.022 0.000 1.057 148 G CA -0.497 44.610 45.100 0.012 0.000 0.784 148 G HN 2.023 nan 8.290 nan 0.000 0.575 149 C N 0.000 119.314 119.300 0.023 0.000 2.653 149 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 149 C CA 0.000 59.036 59.018 0.030 0.000 1.963 149 C CB 0.000 27.767 27.740 0.046 0.000 2.134 149 C HN 0.000 nan 8.230 nan 0.000 0.568