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 2pmc_1_C DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGF DATA SEQUENCE GFIISDWNMP NMDGLELLKT IRADSAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.549 177.584 -0.058 0.000 1.274 2 A CA 0.000 51.701 52.037 -0.560 0.000 0.836 2 A CB 0.000 18.531 19.000 -0.782 0.000 0.831 3 D N 2.005 122.476 120.400 0.117 0.000 2.383 3 D HA 0.262 4.883 4.640 -0.032 0.000 0.252 3 D C 0.885 177.394 176.300 0.349 0.000 1.166 3 D CA 0.112 54.219 54.000 0.178 0.000 0.879 3 D CB 0.998 41.902 40.800 0.173 0.000 1.164 3 D HN 0.368 nan 8.370 nan 0.000 0.462 4 K N 2.840 123.326 120.400 0.143 0.000 2.314 4 K HA -0.044 4.257 4.320 -0.032 0.000 0.198 4 K C 1.418 178.122 176.600 0.173 0.000 1.045 4 K CA 0.337 56.633 56.287 0.013 0.000 0.988 4 K CB 0.234 32.572 32.500 -0.269 0.000 0.783 4 K HN 0.669 nan 8.250 nan 0.000 0.484 5 E N 0.950 121.243 120.200 0.157 0.000 2.435 5 E HA -0.048 4.283 4.350 -0.032 0.000 0.195 5 E C 0.647 177.366 176.600 0.198 0.000 1.029 5 E CA -0.182 56.302 56.400 0.140 0.000 0.865 5 E CB -0.246 29.500 29.700 0.077 0.000 0.833 5 E HN -0.026 nan 8.360 nan 0.000 0.510 6 L N 2.572 123.963 121.223 0.280 0.000 2.559 6 L HA -0.038 4.283 4.340 -0.032 0.000 0.282 6 L C 0.089 177.122 176.870 0.272 0.000 1.232 6 L CA 0.614 55.603 54.840 0.249 0.000 0.885 6 L CB 0.458 42.690 42.059 0.287 0.000 1.131 6 L HN -0.053 nan 8.230 nan 0.000 0.498 7 K N 4.574 125.048 120.400 0.124 0.000 2.338 7 K HA 0.202 4.503 4.320 -0.032 0.000 0.290 7 K C -1.002 175.741 176.600 0.239 0.000 1.069 7 K CA -0.137 56.209 56.287 0.098 0.000 0.941 7 K CB 0.143 32.502 32.500 -0.235 0.000 1.023 7 K HN 0.396 nan 8.250 nan 0.000 0.477 8 F N 4.226 124.316 119.950 0.233 0.000 2.394 8 F HA 0.306 4.820 4.527 -0.022 0.000 0.340 8 F C -0.025 175.992 175.800 0.361 0.000 1.105 8 F CA -0.662 57.496 58.000 0.263 0.000 1.124 8 F CB 0.997 40.060 39.000 0.106 0.000 1.145 8 F HN 0.350 nan 8.300 nan 0.000 0.505 9 L N 5.055 126.541 121.223 0.438 0.000 2.294 9 L HA 0.582 4.903 4.340 -0.032 0.000 0.283 9 L C -1.196 175.788 176.870 0.190 0.000 1.015 9 L CA -0.427 54.560 54.840 0.245 0.000 0.831 9 L CB 0.987 42.939 42.059 -0.179 0.000 1.217 9 L HN 0.311 nan 8.230 nan 0.000 0.420 10 V N 5.734 125.758 119.914 0.183 0.000 2.465 10 V HA 0.441 4.542 4.120 -0.032 0.000 0.279 10 V C -0.169 175.975 176.094 0.084 0.000 1.045 10 V CA -0.551 61.833 62.300 0.140 0.000 0.938 10 V CB 1.444 33.345 31.823 0.129 0.000 0.986 10 V HN 0.498 nan 8.190 nan 0.000 0.467 11 V N 3.894 123.846 119.914 0.063 0.000 2.448 11 V HA 0.706 4.806 4.120 -0.032 0.000 0.295 11 V C -0.586 175.528 176.094 0.033 0.000 1.025 11 V CA -0.400 61.918 62.300 0.031 0.000 0.859 11 V CB 1.703 33.524 31.823 -0.004 0.000 0.988 11 V HN 0.971 nan 8.190 nan 0.000 0.431 12 D N 2.802 123.222 120.400 0.034 0.000 2.687 12 D HA 0.052 4.673 4.640 -0.032 0.000 0.213 12 D C -0.175 176.168 176.300 0.072 0.000 1.218 12 D CA -0.268 53.748 54.000 0.027 0.000 0.768 12 D CB 2.202 43.023 40.800 0.036 0.000 1.855 12 D HN 0.713 nan 8.370 nan 0.000 0.508 13 D N 1.614 122.056 120.400 0.070 0.000 2.371 13 D HA -0.068 4.553 4.640 -0.032 0.000 0.234 13 D C 0.101 176.661 176.300 0.434 0.000 1.049 13 D CA 0.225 54.331 54.000 0.177 0.000 0.907 13 D CB -0.132 40.754 40.800 0.144 0.000 0.891 13 D HN 0.036 nan 8.370 nan 0.000 0.531 14 F N 1.618 121.571 119.950 0.006 0.000 2.402 14 F HA 0.184 4.693 4.527 -0.031 0.000 0.355 14 F C 1.758 177.559 175.800 0.002 0.000 1.123 14 F CA -2.138 55.863 58.000 0.002 0.000 1.021 14 F CB 1.782 40.782 39.000 -0.000 0.000 1.160 14 F HN -0.158 nan 8.300 nan 0.000 0.451 15 S N 0.772 116.542 115.700 0.117 0.000 2.383 15 S HA -0.183 4.268 4.470 -0.032 0.000 0.229 15 S C 1.717 176.354 174.600 0.061 0.000 1.030 15 S CA 1.926 60.165 58.200 0.065 0.000 1.002 15 S CB -0.631 62.579 63.200 0.017 0.000 0.829 15 S HN 0.617 nan 8.310 nan 0.000 0.467 16 T N 1.914 116.500 114.554 0.054 0.000 2.708 16 T HA -0.003 4.327 4.350 -0.032 0.000 0.266 16 T C 1.759 176.495 174.700 0.061 0.000 1.037 16 T CA 1.701 63.824 62.100 0.039 0.000 1.146 16 T CB -0.435 68.441 68.868 0.014 0.000 0.865 16 T HN 0.349 nan 8.240 nan 0.000 0.435 17 M N 1.226 120.902 119.600 0.126 0.000 2.117 17 M HA 0.030 4.491 4.480 -0.032 0.000 0.262 17 M C 2.174 178.500 176.300 0.043 0.000 1.065 17 M CA 1.426 56.768 55.300 0.070 0.000 1.114 17 M CB -0.367 32.286 32.600 0.088 0.000 1.361 17 M HN 0.010 nan 8.290 nan 0.000 0.408 18 R N -0.914 119.631 120.500 0.075 0.000 2.103 18 R HA -0.207 4.114 4.340 -0.032 0.000 0.242 18 R C 2.455 178.781 176.300 0.044 0.000 1.142 18 R CA 1.913 58.051 56.100 0.064 0.000 0.960 18 R CB -0.627 29.717 30.300 0.073 0.000 0.858 18 R HN 0.461 nan 8.270 nan 0.000 0.439 19 R N 1.094 121.614 120.500 0.033 0.000 2.073 19 R HA -0.107 4.214 4.340 -0.032 0.000 0.234 19 R C 2.267 178.566 176.300 -0.001 0.000 1.134 19 R CA 1.431 57.541 56.100 0.017 0.000 0.952 19 R CB -0.277 30.029 30.300 0.012 0.000 0.850 19 R HN 0.169 nan 8.270 nan 0.000 0.433 20 I N 0.722 121.281 120.570 -0.019 0.000 2.208 20 I HA -0.281 3.869 4.170 -0.032 0.000 0.245 20 I C 2.244 178.323 176.117 -0.063 0.000 1.097 20 I CA 1.160 62.425 61.300 -0.058 0.000 1.363 20 I CB -0.104 37.833 38.000 -0.105 0.000 1.051 20 I HN 0.078 nan 8.210 nan 0.000 0.413 21 V N 0.412 120.304 119.914 -0.036 0.000 2.358 21 V HA -0.254 3.846 4.120 -0.032 0.000 0.246 21 V C 2.551 178.650 176.094 0.009 0.000 1.047 21 V CA 1.739 64.049 62.300 0.016 0.000 1.035 21 V CB -0.794 31.077 31.823 0.079 0.000 0.658 21 V HN 0.385 nan 8.190 nan 0.000 0.452 22 R N 0.345 120.852 120.500 0.011 0.000 2.105 22 R HA -0.176 4.145 4.340 -0.032 0.000 0.239 22 R C 2.205 178.502 176.300 -0.004 0.000 1.135 22 R CA 1.767 57.871 56.100 0.008 0.000 0.967 22 R CB -0.186 30.130 30.300 0.027 0.000 0.861 22 R HN 0.532 nan 8.270 nan 0.000 0.442 23 N N 0.417 119.114 118.700 -0.006 0.000 2.142 23 N HA -0.123 4.597 4.740 -0.032 0.000 0.186 23 N C 1.722 177.228 175.510 -0.006 0.000 1.023 23 N CA 1.130 54.176 53.050 -0.008 0.000 0.852 23 N CB -0.189 38.290 38.487 -0.012 0.000 0.998 23 N HN 0.220 nan 8.380 nan 0.000 0.424 24 L N 0.286 121.508 121.223 -0.002 0.000 2.141 24 L HA -0.055 4.266 4.340 -0.032 0.000 0.209 24 L C 2.047 178.922 176.870 0.009 0.000 1.094 24 L CA 0.645 55.496 54.840 0.020 0.000 0.763 24 L CB -0.350 41.748 42.059 0.065 0.000 0.908 24 L HN 0.113 nan 8.230 nan 0.000 0.437 25 L N -0.261 120.938 121.223 -0.040 0.000 2.044 25 L HA -0.192 4.129 4.340 -0.032 0.000 0.205 25 L C 2.681 179.559 176.870 0.013 0.000 1.075 25 L CA 1.210 55.996 54.840 -0.089 0.000 0.747 25 L CB -0.532 41.345 42.059 -0.304 0.000 0.903 25 L HN 0.203 nan 8.230 nan 0.000 0.435 26 K N 0.495 120.890 120.400 -0.008 0.000 2.152 26 K HA -0.262 4.039 4.320 -0.032 0.000 0.206 26 K C 2.001 178.592 176.600 -0.015 0.000 1.048 26 K CA 1.632 57.916 56.287 -0.006 0.000 0.933 26 K CB 0.006 32.504 32.500 -0.005 0.000 0.721 26 K HN 0.294 nan 8.250 nan 0.000 0.447 27 E N 0.161 120.359 120.200 -0.003 0.000 2.274 27 E HA -0.088 4.243 4.350 -0.032 0.000 0.194 27 E C 1.189 177.789 176.600 -0.001 0.000 0.996 27 E CA 0.448 56.846 56.400 -0.003 0.000 0.840 27 E CB 0.189 29.894 29.700 0.008 0.000 0.772 27 E HN 0.340 nan 8.360 nan 0.000 0.491 28 L N -0.940 120.300 121.223 0.028 0.000 2.700 28 L HA 0.283 4.604 4.340 -0.032 0.000 0.234 28 L C 1.309 178.070 176.870 -0.182 0.000 1.156 28 L CA 0.358 55.224 54.840 0.043 0.000 0.946 28 L CB 0.669 42.870 42.059 0.237 0.000 1.216 28 L HN 0.331 nan 8.230 nan 0.000 0.493 29 G N 0.015 108.696 108.800 -0.199 0.000 2.345 29 G HA2 -0.298 3.643 3.960 -0.032 0.000 0.218 29 G HA3 -0.298 3.643 3.960 -0.032 0.000 0.218 29 G C 0.197 174.907 174.900 -0.317 0.000 1.058 29 G CA -0.451 44.445 45.100 -0.339 0.000 0.632 29 G HN 0.158 nan 8.290 nan 0.000 0.508 30 F N 2.951 122.853 119.950 -0.081 0.000 2.516 30 F HA 0.322 4.832 4.527 -0.028 0.000 0.351 30 F C 1.438 177.197 175.800 -0.069 0.000 1.208 30 F CA 0.065 58.022 58.000 -0.072 0.000 1.073 30 F CB 0.239 39.105 39.000 -0.225 0.000 1.203 30 F HN 0.038 nan 8.300 nan 0.000 0.602 31 N N 1.407 120.164 118.700 0.094 0.000 2.373 31 N HA -0.085 4.636 4.740 -0.032 0.000 0.181 31 N C 0.196 175.766 175.510 0.100 0.000 1.082 31 N CA 0.233 53.322 53.050 0.065 0.000 0.885 31 N CB 0.036 38.539 38.487 0.027 0.000 0.977 31 N HN 0.365 nan 8.380 nan 0.000 0.462 32 N N 1.375 120.173 118.700 0.164 0.000 2.555 32 N HA 0.141 4.861 4.740 -0.032 0.000 0.244 32 N C -1.224 174.424 175.510 0.231 0.000 1.114 32 N CA 0.121 53.274 53.050 0.171 0.000 0.963 32 N CB 0.316 38.911 38.487 0.179 0.000 1.276 32 N HN -0.215 nan 8.380 nan 0.000 0.510 33 V N 2.194 122.213 119.914 0.176 0.000 2.823 33 V HA 0.506 4.607 4.120 -0.032 0.000 0.312 33 V C -0.129 176.084 176.094 0.198 0.000 1.072 33 V CA -0.855 61.574 62.300 0.214 0.000 0.937 33 V CB 2.433 34.342 31.823 0.143 0.000 1.013 33 V HN 0.408 nan 8.190 nan 0.000 0.430 34 E N 1.941 122.303 120.200 0.271 0.000 2.369 34 E HA 0.629 4.960 4.350 -0.032 0.000 0.270 34 E C -1.279 175.440 176.600 0.199 0.000 0.909 34 E CA -0.788 55.760 56.400 0.246 0.000 0.775 34 E CB 3.212 33.137 29.700 0.375 0.000 1.270 34 E HN 0.683 nan 8.360 nan 0.000 0.445 35 E N 0.011 120.296 120.200 0.141 0.000 2.277 35 E HA 0.739 5.070 4.350 -0.032 0.000 0.266 35 E C -1.278 175.365 176.600 0.071 0.000 0.901 35 E CA -0.953 55.507 56.400 0.100 0.000 0.782 35 E CB 2.330 32.079 29.700 0.083 0.000 1.228 35 E HN 0.498 nan 8.360 nan 0.000 0.424 36 A N 1.189 124.038 122.820 0.049 0.000 2.574 36 A HA 0.292 4.593 4.320 -0.032 0.000 0.297 36 A C -0.142 177.459 177.584 0.028 0.000 1.062 36 A CA -0.664 51.389 52.037 0.025 0.000 0.686 36 A CB 1.202 20.196 19.000 -0.010 0.000 1.285 36 A HN 0.825 nan 8.150 nan 0.000 0.403 37 E N 0.311 120.526 120.200 0.025 0.000 2.476 37 E HA 0.284 4.615 4.350 -0.032 0.000 0.199 37 E C -0.242 176.368 176.600 0.017 0.000 1.021 37 E CA 0.736 57.157 56.400 0.036 0.000 0.907 37 E CB 0.047 29.775 29.700 0.046 0.000 0.974 37 E HN 0.734 nan 8.360 nan 0.000 0.489 38 D N -2.358 118.039 120.400 -0.005 0.000 2.769 38 D HA 0.175 4.796 4.640 -0.032 0.000 0.309 38 D C 0.866 177.140 176.300 -0.043 0.000 1.315 38 D CA -0.335 53.648 54.000 -0.027 0.000 0.780 38 D CB 0.091 40.876 40.800 -0.025 0.000 1.312 38 D HN -0.137 nan 8.370 nan 0.000 0.437 39 G N -0.349 108.415 108.800 -0.059 0.000 2.514 39 G HA2 -0.243 3.698 3.960 -0.032 0.000 0.217 39 G HA3 -0.243 3.698 3.960 -0.032 0.000 0.217 39 G C 1.446 176.312 174.900 -0.057 0.000 1.198 39 G CA 1.802 46.862 45.100 -0.067 0.000 0.780 39 G HN 0.424 nan 8.290 nan 0.000 0.565 40 V N 1.342 121.228 119.914 -0.046 0.000 2.380 40 V HA -0.203 3.897 4.120 -0.032 0.000 0.251 40 V C 2.492 178.567 176.094 -0.031 0.000 1.063 40 V CA 2.312 64.591 62.300 -0.036 0.000 1.055 40 V CB -0.517 31.289 31.823 -0.027 0.000 0.657 40 V HN 0.394 nan 8.190 nan 0.000 0.455 41 D N 0.338 120.721 120.400 -0.028 0.000 2.078 41 D HA -0.126 4.495 4.640 -0.032 0.000 0.193 41 D C 2.205 178.484 176.300 -0.035 0.000 0.990 41 D CA 1.739 55.727 54.000 -0.020 0.000 0.827 41 D CB -0.281 40.514 40.800 -0.009 0.000 0.975 41 D HN 0.328 nan 8.370 nan 0.000 0.451 42 A N 0.451 123.237 122.820 -0.056 0.000 1.873 42 A HA -0.185 4.116 4.320 -0.032 0.000 0.218 42 A C 2.590 180.101 177.584 -0.122 0.000 1.193 42 A CA 1.683 53.658 52.037 -0.103 0.000 0.629 42 A CB -1.131 17.803 19.000 -0.110 0.000 0.826 42 A HN 0.387 nan 8.150 nan 0.000 0.447 43 L N -0.234 120.936 121.223 -0.089 0.000 2.042 43 L HA -0.231 4.089 4.340 -0.032 0.000 0.210 43 L C 2.184 179.025 176.870 -0.049 0.000 1.076 43 L CA 1.427 56.222 54.840 -0.075 0.000 0.749 43 L CB -0.562 41.463 42.059 -0.056 0.000 0.893 43 L HN 0.407 nan 8.230 nan 0.000 0.432 44 N N -0.213 118.468 118.700 -0.031 0.000 2.396 44 N HA -0.132 4.589 4.740 -0.032 0.000 0.180 44 N C 1.690 177.208 175.510 0.013 0.000 1.028 44 N CA 1.005 54.051 53.050 -0.006 0.000 0.893 44 N CB 0.028 38.514 38.487 -0.001 0.000 0.967 44 N HN 0.355 nan 8.380 nan 0.000 0.440 45 K N 0.272 120.671 120.400 -0.003 0.000 2.262 45 K HA 0.216 4.517 4.320 -0.032 0.000 0.200 45 K C 1.864 178.503 176.600 0.066 0.000 1.049 45 K CA 0.118 56.432 56.287 0.045 0.000 0.979 45 K CB 0.234 32.751 32.500 0.028 0.000 0.773 45 K HN 0.057 nan 8.250 nan 0.000 0.474 46 L N 0.790 121.961 121.223 -0.087 0.000 2.156 46 L HA -0.139 4.182 4.340 -0.032 0.000 0.208 46 L C 2.072 178.995 176.870 0.090 0.000 1.095 46 L CA 1.030 55.824 54.840 -0.076 0.000 0.770 46 L CB -0.330 41.627 42.059 -0.170 0.000 0.914 46 L HN 0.218 nan 8.230 nan 0.000 0.439 47 Q N -0.002 119.831 119.800 0.055 0.000 2.368 47 Q HA -0.185 4.136 4.340 -0.032 0.000 0.210 47 Q C 2.324 178.375 176.000 0.084 0.000 0.982 47 Q CA 1.196 57.032 55.803 0.056 0.000 0.884 47 Q CB -0.122 28.636 28.738 0.032 0.000 0.933 47 Q HN 0.581 nan 8.270 nan 0.000 0.460 48 A N 0.578 123.478 122.820 0.133 0.000 1.872 48 A HA 0.224 4.525 4.320 -0.032 0.000 0.214 48 A C 1.187 178.839 177.584 0.112 0.000 1.187 48 A CA 1.348 53.458 52.037 0.123 0.000 0.614 48 A CB -0.536 18.555 19.000 0.150 0.000 0.826 48 A HN 0.458 nan 8.150 nan 0.000 0.442 49 G N -3.666 105.253 108.800 0.198 0.000 2.610 49 G HA2 0.388 4.329 3.960 -0.032 0.000 0.304 49 G HA3 0.388 4.329 3.960 -0.032 0.000 0.304 49 G C 1.083 176.004 174.900 0.035 0.000 1.309 49 G CA 0.517 45.706 45.100 0.147 0.000 0.906 49 G HN 2.065 nan 8.290 nan 0.000 0.521 50 G N -1.705 107.100 108.800 0.010 0.000 2.189 50 G HA2 -0.147 3.794 3.960 -0.032 0.000 0.267 50 G HA3 -0.147 3.794 3.960 -0.032 0.000 0.267 50 G C 0.637 175.480 174.900 -0.095 0.000 0.975 50 G CA 1.111 46.171 45.100 -0.066 0.000 0.644 50 G HN 1.521 nan 8.290 nan 0.000 0.537 51 F N 0.500 120.453 119.950 0.005 0.000 2.459 51 F HA 0.468 4.977 4.527 -0.031 0.000 0.346 51 F C 1.737 177.516 175.800 -0.035 0.000 1.128 51 F CA 1.233 59.230 58.000 -0.005 0.000 1.268 51 F CB 1.486 40.480 39.000 -0.010 0.000 1.161 51 F HN 0.020 nan 8.300 nan 0.000 0.583 52 G N 2.165 111.069 108.800 0.172 0.000 2.834 52 G HA2 0.075 4.016 3.960 -0.032 0.000 0.198 52 G HA3 0.075 4.016 3.960 -0.032 0.000 0.198 52 G C -0.982 173.865 174.900 -0.088 0.000 1.070 52 G CA 0.220 45.335 45.100 0.024 0.000 0.771 52 G HN 0.379 nan 8.290 nan 0.000 0.601 53 F N 1.433 121.186 119.950 -0.328 0.000 2.573 53 F HA 0.583 5.100 4.527 -0.016 0.000 0.316 53 F C -1.249 174.370 175.800 -0.302 0.000 1.148 53 F CA -1.816 55.869 58.000 -0.525 0.000 0.940 53 F CB 1.838 40.054 39.000 -1.306 0.000 1.214 53 F HN -0.192 nan 8.300 nan 0.000 0.448 54 I N 6.767 127.368 120.570 0.052 0.000 2.359 54 I HA 0.400 4.551 4.170 -0.032 0.000 0.294 54 I C -0.275 176.023 176.117 0.301 0.000 0.987 54 I CA -0.608 60.759 61.300 0.113 0.000 1.225 54 I CB 1.396 39.364 38.000 -0.053 0.000 1.366 54 I HN 0.458 nan 8.210 nan 0.000 0.466 55 I N 4.505 125.239 120.570 0.273 0.000 2.382 55 I HA 0.256 4.407 4.170 -0.032 0.000 0.286 55 I C 0.195 176.386 176.117 0.124 0.000 1.002 55 I CA -0.142 61.287 61.300 0.216 0.000 1.135 55 I CB 1.755 39.885 38.000 0.218 0.000 1.288 55 I HN 0.538 nan 8.210 nan 0.000 0.448 56 S N 4.198 119.949 115.700 0.085 0.000 2.532 56 S HA 0.379 4.830 4.470 -0.032 0.000 0.301 56 S C -0.854 173.780 174.600 0.056 0.000 1.083 56 S CA -0.653 57.577 58.200 0.051 0.000 1.025 56 S CB 1.648 64.860 63.200 0.021 0.000 1.056 56 S HN 0.629 nan 8.310 nan 0.000 0.494 57 D N 2.112 122.534 120.400 0.037 0.000 2.313 57 D HA 0.155 4.776 4.640 -0.032 0.000 0.247 57 D C 0.827 177.171 176.300 0.074 0.000 1.094 57 D CA -0.539 53.483 54.000 0.037 0.000 0.925 57 D CB 0.466 41.251 40.800 -0.024 0.000 1.188 57 D HN 0.669 nan 8.370 nan 0.000 0.430 58 W N 2.953 124.201 121.300 -0.087 0.000 2.539 58 W HA 0.012 4.653 4.660 -0.033 0.000 0.315 58 W C -0.205 176.277 176.519 -0.062 0.000 1.148 58 W CA 0.171 57.476 57.345 -0.065 0.000 1.403 58 W CB -0.104 29.319 29.460 -0.062 0.000 1.168 58 W HN 0.295 nan 8.180 nan 0.000 0.489 59 N N 2.119 120.847 118.700 0.047 0.000 2.399 59 N HA 0.154 4.875 4.740 -0.032 0.000 0.259 59 N C -0.477 174.962 175.510 -0.119 0.000 1.160 59 N CA 0.820 53.824 53.050 -0.076 0.000 0.946 59 N CB 0.592 39.104 38.487 0.041 0.000 1.156 59 N HN 0.101 nan 8.380 nan 0.000 0.489 60 M N 2.219 121.734 119.600 -0.142 0.000 2.550 60 M HA 0.437 4.898 4.480 -0.032 0.000 0.292 60 M C -2.376 173.882 176.300 -0.070 0.000 1.221 60 M CA -1.807 53.438 55.300 -0.091 0.000 0.873 60 M CB 2.886 35.434 32.600 -0.087 0.000 1.727 60 M HN 0.152 nan 8.290 nan 0.000 0.459 61 P HA 0.243 nan 4.420 nan 0.000 0.272 61 P C -0.531 176.750 177.300 -0.033 0.000 1.240 61 P CA 0.087 63.176 63.100 -0.019 0.000 0.791 61 P CB 0.498 32.205 31.700 0.011 0.000 0.978 62 N N -1.665 117.016 118.700 -0.031 0.000 2.308 62 N HA -0.257 4.464 4.740 -0.032 0.000 0.217 62 N C 0.349 175.827 175.510 -0.053 0.000 0.387 62 N CA 1.982 55.011 53.050 -0.035 0.000 4.100 62 N CB -1.300 37.172 38.487 -0.025 0.000 0.810 62 N HN 0.615 nan 8.380 nan 0.000 0.245 63 M N 2.046 121.605 119.600 -0.067 0.000 2.183 63 M HA 0.217 4.677 4.480 -0.032 0.000 0.277 63 M C -1.642 174.580 176.300 -0.130 0.000 0.995 63 M CA -0.562 54.682 55.300 -0.094 0.000 0.969 63 M CB 1.505 34.057 32.600 -0.080 0.000 1.659 63 M HN 0.254 nan 8.290 nan 0.000 0.462 64 D N 2.989 123.274 120.400 -0.191 0.000 2.358 64 D HA 0.401 5.022 4.640 -0.032 0.000 0.244 64 D C 1.254 177.374 176.300 -0.300 0.000 1.163 64 D CA -0.101 53.725 54.000 -0.289 0.000 0.945 64 D CB 0.800 41.331 40.800 -0.447 0.000 1.152 64 D HN 0.636 nan 8.370 nan 0.000 0.451 65 G N 0.063 108.668 108.800 -0.324 0.000 2.505 65 G HA2 -0.305 3.635 3.960 -0.032 0.000 0.220 65 G HA3 -0.305 3.635 3.960 -0.032 0.000 0.220 65 G C 1.249 176.022 174.900 -0.211 0.000 1.145 65 G CA 1.024 46.004 45.100 -0.200 0.000 0.761 65 G HN 0.468 nan 8.290 nan 0.000 0.571 66 L N 0.574 121.540 121.223 -0.429 0.000 1.971 66 L HA -0.109 4.212 4.340 -0.032 0.000 0.215 66 L C 2.726 179.501 176.870 -0.158 0.000 1.072 66 L CA 2.538 57.210 54.840 -0.281 0.000 0.758 66 L CB -0.773 41.005 42.059 -0.468 0.000 0.889 66 L HN 0.377 nan 8.230 nan 0.000 0.433 67 E N -1.061 119.026 120.200 -0.189 0.000 2.118 67 E HA -0.274 4.057 4.350 -0.032 0.000 0.195 67 E C 2.094 178.637 176.600 -0.096 0.000 0.992 67 E CA 1.465 57.792 56.400 -0.122 0.000 0.804 67 E CB -0.298 29.328 29.700 -0.123 0.000 0.741 67 E HN 0.439 nan 8.360 nan 0.000 0.458 68 L N 0.938 122.097 121.223 -0.106 0.000 1.994 68 L HA -0.162 4.159 4.340 -0.032 0.000 0.208 68 L C 2.248 179.077 176.870 -0.069 0.000 1.071 68 L CA 1.497 56.286 54.840 -0.085 0.000 0.745 68 L CB -0.735 41.271 42.059 -0.087 0.000 0.892 68 L HN 0.160 nan 8.230 nan 0.000 0.431 69 L N -0.255 120.933 121.223 -0.057 0.000 2.042 69 L HA -0.221 4.099 4.340 -0.032 0.000 0.210 69 L C 2.420 179.267 176.870 -0.038 0.000 1.076 69 L CA 1.912 56.728 54.840 -0.040 0.000 0.749 69 L CB -0.737 41.320 42.059 -0.004 0.000 0.893 69 L HN 0.301 nan 8.230 nan 0.000 0.432 70 K N -0.941 119.437 120.400 -0.036 0.000 2.002 70 K HA -0.135 4.165 4.320 -0.032 0.000 0.209 70 K C 1.874 178.451 176.600 -0.038 0.000 1.048 70 K CA 2.097 58.365 56.287 -0.031 0.000 0.930 70 K CB -0.694 31.788 32.500 -0.030 0.000 0.714 70 K HN 0.427 nan 8.250 nan 0.000 0.438 71 T N 1.997 116.524 114.554 -0.045 0.000 2.665 71 T HA -0.182 4.148 4.350 -0.032 0.000 0.268 71 T C 1.966 176.638 174.700 -0.046 0.000 1.035 71 T CA 1.452 63.525 62.100 -0.045 0.000 1.151 71 T CB -0.341 68.496 68.868 -0.050 0.000 0.862 71 T HN 0.143 nan 8.240 nan 0.000 0.438 72 I N 0.294 120.831 120.570 -0.055 0.000 2.179 72 I HA -0.174 3.976 4.170 -0.032 0.000 0.242 72 I C 2.969 179.054 176.117 -0.054 0.000 1.088 72 I CA 1.156 62.419 61.300 -0.061 0.000 1.357 72 I CB -0.231 37.723 38.000 -0.077 0.000 1.051 72 I HN 0.086 nan 8.210 nan 0.000 0.409 73 R N 0.866 121.337 120.500 -0.048 0.000 2.066 73 R HA -0.020 4.300 4.340 -0.032 0.000 0.232 73 R C 2.021 178.301 176.300 -0.034 0.000 1.131 73 R CA 1.503 57.578 56.100 -0.043 0.000 0.955 73 R CB -0.791 29.488 30.300 -0.035 0.000 0.851 73 R HN 0.312 nan 8.270 nan 0.000 0.432 74 A N 1.208 124.009 122.820 -0.031 0.000 2.261 74 A HA -0.044 4.257 4.320 -0.032 0.000 0.208 74 A C -0.187 177.382 177.584 -0.026 0.000 1.223 74 A CA 0.009 52.031 52.037 -0.026 0.000 0.833 74 A CB -0.404 18.582 19.000 -0.023 0.000 0.830 74 A HN 0.140 nan 8.150 nan 0.000 0.483 75 D N -0.653 119.730 120.400 -0.030 0.000 2.373 75 D HA 0.339 4.960 4.640 -0.032 0.000 0.227 75 D C 1.473 177.759 176.300 -0.024 0.000 1.091 75 D CA 0.472 54.456 54.000 -0.026 0.000 0.840 75 D CB 1.139 41.921 40.800 -0.030 0.000 1.060 75 D HN 0.167 nan 8.370 nan 0.000 0.502 76 S N 2.818 118.507 115.700 -0.019 0.000 2.383 76 S HA -0.247 4.203 4.470 -0.032 0.000 0.229 76 S C 1.941 176.531 174.600 -0.016 0.000 1.030 76 S CA 0.802 58.992 58.200 -0.017 0.000 1.002 76 S CB -0.305 62.887 63.200 -0.013 0.000 0.829 76 S HN 0.475 nan 8.310 nan 0.000 0.467 77 A N 0.241 123.053 122.820 -0.013 0.000 2.235 77 A HA 0.444 4.745 4.320 -0.032 0.000 0.208 77 A C 1.743 179.320 177.584 -0.013 0.000 1.172 77 A CA 0.610 52.641 52.037 -0.009 0.000 0.786 77 A CB -0.480 18.518 19.000 -0.003 0.000 0.804 77 A HN 0.600 nan 8.150 nan 0.000 0.479 78 M N -1.224 118.362 119.600 -0.023 0.000 2.449 78 M HA 0.014 4.475 4.480 -0.032 0.000 0.410 78 M C 1.586 177.856 176.300 -0.050 0.000 1.079 78 M CA 0.699 55.978 55.300 -0.035 0.000 0.922 78 M CB 0.611 33.188 32.600 -0.039 0.000 1.676 78 M HN 0.471 nan 8.290 nan 0.000 0.572 79 S N 0.628 116.302 115.700 -0.044 0.000 2.382 79 S HA -0.086 4.365 4.470 -0.032 0.000 0.228 79 S C 1.851 176.413 174.600 -0.063 0.000 1.027 79 S CA 1.270 59.441 58.200 -0.049 0.000 0.991 79 S CB -0.300 62.878 63.200 -0.037 0.000 0.823 79 S HN 0.471 nan 8.310 nan 0.000 0.469 80 A N 1.754 124.537 122.820 -0.062 0.000 1.968 80 A HA 0.331 4.631 4.320 -0.032 0.000 0.217 80 A C 1.168 178.681 177.584 -0.118 0.000 1.169 80 A CA 0.205 52.197 52.037 -0.075 0.000 0.638 80 A CB -0.732 18.235 19.000 -0.055 0.000 0.812 80 A HN 0.563 nan 8.150 nan 0.000 0.446 81 L N 1.091 122.238 121.223 -0.127 0.000 2.615 81 L HA 0.027 4.348 4.340 -0.032 0.000 0.284 81 L C -2.244 174.443 176.870 -0.305 0.000 1.237 81 L CA -1.041 53.682 54.840 -0.195 0.000 0.905 81 L CB 0.112 42.076 42.059 -0.159 0.000 1.149 81 L HN 0.143 nan 8.230 nan 0.000 0.499 82 P HA 0.103 nan 4.420 nan 0.000 0.276 82 P C -0.856 175.929 177.300 -0.858 0.000 1.264 82 P CA -0.060 62.566 63.100 -0.789 0.000 0.769 82 P CB 0.770 31.671 31.700 -1.331 0.000 0.840 83 V N 5.592 125.230 119.914 -0.459 0.000 2.378 83 V HA 0.265 4.366 4.120 -0.032 0.000 0.288 83 V C -0.054 175.991 176.094 -0.082 0.000 1.016 83 V CA -0.745 61.417 62.300 -0.230 0.000 0.840 83 V CB 1.547 33.293 31.823 -0.128 0.000 0.994 83 V HN 0.348 nan 8.190 nan 0.000 0.431 84 L N 6.793 128.065 121.223 0.081 0.000 2.264 84 L HA 0.621 4.942 4.340 -0.032 0.000 0.289 84 L C -0.145 176.759 176.870 0.056 0.000 1.044 84 L CA 0.038 54.942 54.840 0.107 0.000 0.807 84 L CB 1.174 43.355 42.059 0.203 0.000 1.192 84 L HN 0.482 nan 8.230 nan 0.000 0.425 85 M N 5.354 124.967 119.600 0.020 0.000 2.216 85 M HA 0.393 4.854 4.480 -0.032 0.000 0.356 85 M C -0.542 175.669 176.300 -0.149 0.000 1.205 85 M CA -0.319 54.978 55.300 -0.006 0.000 1.122 85 M CB 1.268 33.909 32.600 0.069 0.000 1.571 85 M HN 0.327 nan 8.290 nan 0.000 0.464 86 V N 1.877 121.744 119.914 -0.079 0.000 2.555 86 V HA 0.705 4.806 4.120 -0.032 0.000 0.302 86 V C 0.051 176.085 176.094 -0.099 0.000 1.038 86 V CA -0.502 61.749 62.300 -0.081 0.000 0.887 86 V CB 2.033 33.916 31.823 0.101 0.000 0.991 86 V HN 0.957 nan 8.190 nan 0.000 0.434 87 T N 2.221 116.665 114.554 -0.183 0.000 2.900 87 T HA 0.642 4.972 4.350 -0.032 0.000 0.303 87 T C 0.739 175.397 174.700 -0.070 0.000 1.142 87 T CA 0.451 62.464 62.100 -0.145 0.000 1.007 87 T CB 1.987 70.657 68.868 -0.329 0.000 1.156 87 T HN 0.759 nan 8.240 nan 0.000 0.490 88 A N 2.412 125.209 122.820 -0.039 0.000 1.874 88 A HA 0.304 4.604 4.320 -0.032 0.000 0.214 88 A C 0.750 178.328 177.584 -0.011 0.000 1.189 88 A CA 0.868 52.895 52.037 -0.016 0.000 0.615 88 A CB -0.125 18.867 19.000 -0.013 0.000 0.830 88 A HN 0.752 nan 8.150 nan 0.000 0.443 89 E N -0.720 119.466 120.200 -0.023 0.000 2.199 89 E HA 0.544 4.875 4.350 -0.032 0.000 0.269 89 E C -1.144 175.444 176.600 -0.020 0.000 0.899 89 E CA -0.598 55.794 56.400 -0.014 0.000 0.772 89 E CB 1.812 31.507 29.700 -0.008 0.000 1.155 89 E HN 0.303 nan 8.360 nan 0.000 0.408 90 A N 4.580 127.413 122.820 0.023 0.000 2.807 90 A HA 0.154 4.455 4.320 -0.032 0.000 0.307 90 A C -0.036 177.543 177.584 -0.008 0.000 1.532 90 A CA -0.134 51.947 52.037 0.075 0.000 1.215 90 A CB -0.173 18.901 19.000 0.124 0.000 1.127 90 A HN 0.391 nan 8.150 nan 0.000 0.543 91 K N 1.366 121.733 120.400 -0.055 0.000 2.118 91 K HA 0.182 4.483 4.320 -0.032 0.000 0.267 91 K C 0.779 177.307 176.600 -0.120 0.000 0.991 91 K CA -0.522 55.716 56.287 -0.080 0.000 0.916 91 K CB 1.828 34.279 32.500 -0.081 0.000 1.041 91 K HN 0.641 nan 8.250 nan 0.000 0.455 92 K N 2.018 122.361 120.400 -0.096 0.000 2.009 92 K HA -0.261 4.040 4.320 -0.032 0.000 0.210 92 K C 1.725 178.256 176.600 -0.116 0.000 1.049 92 K CA 2.374 58.597 56.287 -0.107 0.000 0.929 92 K CB 0.051 32.508 32.500 -0.071 0.000 0.714 92 K HN 0.636 nan 8.250 nan 0.000 0.440 93 E N 0.559 120.711 120.200 -0.080 0.000 2.187 93 E HA -0.276 4.054 4.350 -0.032 0.000 0.199 93 E C 1.738 178.284 176.600 -0.090 0.000 1.004 93 E CA 1.806 58.174 56.400 -0.053 0.000 0.813 93 E CB -0.386 29.310 29.700 -0.007 0.000 0.736 93 E HN 0.239 nan 8.360 nan 0.000 0.468 94 N N 0.869 119.453 118.700 -0.194 0.000 2.132 94 N HA -0.063 4.658 4.740 -0.032 0.000 0.187 94 N C 1.856 177.153 175.510 -0.354 0.000 1.038 94 N CA 1.691 54.501 53.050 -0.400 0.000 0.846 94 N CB -0.186 37.952 38.487 -0.582 0.000 1.012 94 N HN 0.347 nan 8.380 nan 0.000 0.429 95 I N 0.952 121.256 120.570 -0.442 0.000 2.194 95 I HA -0.286 3.864 4.170 -0.032 0.000 0.246 95 I C 2.175 178.091 176.117 -0.335 0.000 1.093 95 I CA 0.968 61.859 61.300 -0.681 0.000 1.355 95 I CB -0.361 37.185 38.000 -0.756 0.000 1.046 95 I HN 0.118 nan 8.210 nan 0.000 0.413 96 I N 1.109 121.553 120.570 -0.209 0.000 2.090 96 I HA -0.276 3.875 4.170 -0.032 0.000 0.236 96 I C 2.915 179.005 176.117 -0.044 0.000 1.064 96 I CA 1.513 62.746 61.300 -0.110 0.000 1.324 96 I CB -0.648 37.305 38.000 -0.077 0.000 1.044 96 I HN 0.189 nan 8.210 nan 0.000 0.399 97 A N 0.833 123.653 122.820 0.001 0.000 1.948 97 A HA -0.245 4.056 4.320 -0.032 0.000 0.220 97 A C 2.530 180.193 177.584 0.132 0.000 1.177 97 A CA 2.163 54.255 52.037 0.092 0.000 0.636 97 A CB -0.993 18.122 19.000 0.192 0.000 0.815 97 A HN 0.486 nan 8.150 nan 0.000 0.449 98 A N -0.134 122.761 122.820 0.125 0.000 1.865 98 A HA 0.071 4.372 4.320 -0.032 0.000 0.217 98 A C 2.547 180.184 177.584 0.088 0.000 1.191 98 A CA 2.522 54.666 52.037 0.177 0.000 0.623 98 A CB -1.169 17.947 19.000 0.192 0.000 0.826 98 A HN 1.193 nan 8.150 nan 0.000 0.444 99 A N -1.329 121.497 122.820 0.011 0.000 1.969 99 A HA -0.180 4.121 4.320 -0.032 0.000 0.218 99 A C 2.164 179.750 177.584 0.002 0.000 1.169 99 A CA 1.690 53.722 52.037 -0.009 0.000 0.635 99 A CB -0.539 18.430 19.000 -0.051 0.000 0.810 99 A HN 0.670 nan 8.150 nan 0.000 0.445 100 Q N -0.728 119.079 119.800 0.010 0.000 2.170 100 Q HA -0.108 4.213 4.340 -0.032 0.000 0.203 100 Q C 1.924 177.936 176.000 0.019 0.000 0.976 100 Q CA 1.342 57.152 55.803 0.013 0.000 0.858 100 Q CB -0.230 28.520 28.738 0.019 0.000 0.907 100 Q HN 0.636 nan 8.270 nan 0.000 0.433 101 A N -0.673 122.170 122.820 0.038 0.000 2.218 101 A HA 0.314 4.614 4.320 -0.032 0.000 0.209 101 A C 1.091 178.685 177.584 0.016 0.000 1.168 101 A CA 0.771 52.827 52.037 0.032 0.000 0.804 101 A CB 0.090 19.124 19.000 0.056 0.000 0.834 101 A HN 0.495 nan 8.150 nan 0.000 0.482 102 G N -1.251 107.557 108.800 0.013 0.000 2.392 102 G HA2 0.224 4.165 3.960 -0.032 0.000 0.215 102 G HA3 0.224 4.165 3.960 -0.032 0.000 0.215 102 G C 0.074 174.970 174.900 -0.006 0.000 1.097 102 G CA -0.001 45.096 45.100 -0.006 0.000 0.840 102 G HN 1.449 nan 8.290 nan 0.000 0.492 103 A N 0.513 123.345 122.820 0.020 0.000 2.350 103 A HA 0.766 5.067 4.320 -0.032 0.000 0.293 103 A C 1.605 179.192 177.584 0.005 0.000 1.231 103 A CA 0.919 52.976 52.037 0.033 0.000 0.883 103 A CB 0.371 19.436 19.000 0.108 0.000 1.133 103 A HN 1.096 nan 8.150 nan 0.000 0.533 104 S N 2.185 117.860 115.700 -0.042 0.000 2.368 104 S HA -0.038 4.413 4.470 -0.032 0.000 0.226 104 S C 1.161 175.749 174.600 -0.020 0.000 1.044 104 S CA 1.662 59.822 58.200 -0.068 0.000 1.062 104 S CB -0.129 62.974 63.200 -0.163 0.000 0.931 104 S HN 1.169 nan 8.310 nan 0.000 0.440 105 G N -1.283 107.525 108.800 0.013 0.000 2.680 105 G HA2 0.606 4.547 3.960 -0.032 0.000 0.290 105 G HA3 0.606 4.547 3.960 -0.032 0.000 0.290 105 G C -2.020 172.944 174.900 0.107 0.000 1.355 105 G CA -0.611 44.518 45.100 0.048 0.000 0.903 105 G HN 0.177 nan 8.290 nan 0.000 0.474 106 Y N 0.327 120.597 120.300 -0.050 0.000 2.332 106 Y HA 0.618 5.147 4.550 -0.035 0.000 0.325 106 Y C -1.318 174.530 175.900 -0.086 0.000 1.054 106 Y CA -0.919 57.146 58.100 -0.058 0.000 1.119 106 Y CB 1.941 40.362 38.460 -0.065 0.000 1.168 106 Y HN 0.569 nan 8.280 nan 0.000 0.439 107 V N 7.012 126.715 119.914 -0.351 0.000 2.789 107 V HA 0.665 4.766 4.120 -0.032 0.000 0.311 107 V C -1.445 174.481 176.094 -0.280 0.000 1.073 107 V CA -0.715 61.406 62.300 -0.297 0.000 0.921 107 V CB 2.227 33.766 31.823 -0.472 0.000 1.009 107 V HN 0.588 nan 8.190 nan 0.000 0.426 108 V N 6.979 126.841 119.914 -0.087 0.000 2.465 108 V HA 0.436 4.536 4.120 -0.032 0.000 0.279 108 V C 0.163 176.426 176.094 0.283 0.000 1.045 108 V CA -0.522 61.799 62.300 0.035 0.000 0.938 108 V CB 1.588 33.446 31.823 0.058 0.000 0.986 108 V HN 0.952 nan 8.190 nan 0.000 0.467 109 K N 6.313 126.852 120.400 0.232 0.000 2.123 109 K HA 0.686 4.987 4.320 -0.032 0.000 0.259 109 K C -2.716 173.906 176.600 0.037 0.000 0.960 109 K CA -1.737 54.645 56.287 0.159 0.000 0.872 109 K CB 1.370 33.882 32.500 0.019 0.000 1.079 109 K HN 0.383 nan 8.250 nan 0.000 0.440 110 P HA 0.156 nan 4.420 nan 0.000 0.274 110 P C -1.025 176.262 177.300 -0.021 0.000 1.237 110 P CA -0.311 62.697 63.100 -0.153 0.000 0.793 110 P CB 0.284 31.912 31.700 -0.119 0.000 0.977 111 F N -2.017 117.929 119.950 -0.007 0.000 2.790 111 F HA 0.798 5.305 4.527 -0.032 0.000 0.337 111 F C 0.122 175.921 175.800 -0.003 0.000 1.163 111 F CA -1.017 56.979 58.000 -0.006 0.000 0.997 111 F CB 0.528 39.522 39.000 -0.011 0.000 1.437 111 F HN 0.413 nan 8.300 nan 0.000 0.512 112 T N -2.546 112.181 114.554 0.289 0.000 2.910 112 T HA 0.663 4.994 4.350 -0.032 0.000 0.287 112 T C 0.738 175.549 174.700 0.185 0.000 1.050 112 T CA -0.292 61.902 62.100 0.157 0.000 1.011 112 T CB 1.396 70.322 68.868 0.097 0.000 1.195 112 T HN 1.028 nan 8.240 nan 0.000 0.540 113 A N 0.579 123.464 122.820 0.110 0.000 1.940 113 A HA 0.183 4.483 4.320 -0.032 0.000 0.219 113 A C 2.539 180.174 177.584 0.084 0.000 1.176 113 A CA 2.099 54.192 52.037 0.093 0.000 0.631 113 A CB -1.553 17.481 19.000 0.058 0.000 0.814 113 A HN 1.269 nan 8.150 nan 0.000 0.446 114 A N -1.079 121.784 122.820 0.073 0.000 1.873 114 A HA -0.048 4.252 4.320 -0.032 0.000 0.215 114 A C 2.313 179.931 177.584 0.057 0.000 1.186 114 A CA 2.213 54.286 52.037 0.060 0.000 0.616 114 A CB -1.307 17.722 19.000 0.049 0.000 0.823 114 A HN 0.428 nan 8.150 nan 0.000 0.442 115 T N 0.359 114.955 114.554 0.070 0.000 2.684 115 T HA -0.179 4.152 4.350 -0.032 0.000 0.267 115 T C 1.847 176.529 174.700 -0.031 0.000 1.036 115 T CA 1.653 63.778 62.100 0.041 0.000 1.148 115 T CB -0.442 68.484 68.868 0.097 0.000 0.863 115 T HN 0.310 nan 8.240 nan 0.000 0.436 116 L N 1.339 122.560 121.223 -0.002 0.000 1.994 116 L HA -0.022 4.298 4.340 -0.032 0.000 0.208 116 L C 2.431 179.282 176.870 -0.032 0.000 1.071 116 L CA 1.944 56.731 54.840 -0.087 0.000 0.745 116 L CB -0.887 41.196 42.059 0.040 0.000 0.892 116 L HN 0.275 nan 8.230 nan 0.000 0.431 117 E N -0.575 119.650 120.200 0.041 0.000 2.058 117 E HA -0.290 4.041 4.350 -0.032 0.000 0.194 117 E C 2.051 178.706 176.600 0.090 0.000 0.997 117 E CA 1.752 58.208 56.400 0.094 0.000 0.801 117 E CB -0.082 29.680 29.700 0.103 0.000 0.746 117 E HN 0.649 nan 8.360 nan 0.000 0.450 118 E N -0.313 119.919 120.200 0.054 0.000 2.150 118 E HA -0.136 4.195 4.350 -0.032 0.000 0.193 118 E C 1.934 178.555 176.600 0.035 0.000 0.985 118 E CA 0.759 57.188 56.400 0.049 0.000 0.814 118 E CB 0.231 29.951 29.700 0.034 0.000 0.752 118 E HN 0.042 nan 8.360 nan 0.000 0.466 119 K N 0.129 120.526 120.400 -0.005 0.000 2.243 119 K HA 0.022 4.323 4.320 -0.032 0.000 0.201 119 K C 2.076 178.673 176.600 -0.004 0.000 1.051 119 K CA 0.357 56.629 56.287 -0.025 0.000 0.970 119 K CB 0.060 32.500 32.500 -0.100 0.000 0.755 119 K HN 0.205 nan 8.250 nan 0.000 0.465 120 L N 1.238 122.466 121.223 0.008 0.000 2.023 120 L HA -0.148 4.173 4.340 -0.032 0.000 0.205 120 L C 1.937 178.893 176.870 0.144 0.000 1.073 120 L CA 1.003 55.848 54.840 0.010 0.000 0.745 120 L CB -0.403 41.691 42.059 0.060 0.000 0.900 120 L HN 0.165 nan 8.230 nan 0.000 0.435 121 N N 0.335 119.215 118.700 0.301 0.000 2.205 121 N HA -0.186 4.535 4.740 -0.032 0.000 0.186 121 N C 1.722 177.377 175.510 0.242 0.000 1.015 121 N CA 1.140 54.426 53.050 0.394 0.000 0.862 121 N CB -0.080 38.553 38.487 0.245 0.000 0.986 121 N HN 0.295 nan 8.380 nan 0.000 0.429 122 K N 0.514 120.991 120.400 0.128 0.000 2.063 122 K HA -0.019 4.282 4.320 -0.032 0.000 0.208 122 K C 1.974 178.606 176.600 0.054 0.000 1.048 122 K CA 0.896 57.229 56.287 0.076 0.000 0.928 122 K CB -0.047 32.478 32.500 0.042 0.000 0.713 122 K HN 0.158 nan 8.250 nan 0.000 0.442 123 I N -0.387 120.186 120.570 0.006 0.000 2.353 123 I HA -0.180 3.971 4.170 -0.032 0.000 0.248 123 I C 1.404 177.476 176.117 -0.075 0.000 1.119 123 I CA 0.819 62.073 61.300 -0.077 0.000 1.417 123 I CB -0.073 37.853 38.000 -0.123 0.000 1.078 123 I HN 0.026 nan 8.210 nan 0.000 0.421 124 F N 1.140 121.162 119.950 0.121 0.000 2.408 124 F HA -0.135 4.375 4.527 -0.028 0.000 0.300 124 F C 2.324 178.164 175.800 0.067 0.000 1.090 124 F CA 1.103 59.167 58.000 0.106 0.000 1.427 124 F CB -0.534 38.541 39.000 0.126 0.000 1.070 124 F HN 0.120 nan 8.300 nan 0.000 0.549 125 E N -0.299 120.021 120.200 0.201 0.000 2.102 125 E HA -0.114 4.217 4.350 -0.032 0.000 0.190 125 E C 2.095 178.741 176.600 0.077 0.000 0.971 125 E CA 0.456 56.933 56.400 0.128 0.000 0.821 125 E CB 0.021 29.782 29.700 0.102 0.000 0.777 125 E HN 0.274 nan 8.360 nan 0.000 0.460 126 K N 0.851 121.281 120.400 0.049 0.000 2.044 126 K HA -0.008 4.293 4.320 -0.032 0.000 0.204 126 K C 1.870 178.478 176.600 0.014 0.000 1.049 126 K CA 0.686 56.984 56.287 0.020 0.000 0.945 126 K CB 0.134 32.632 32.500 -0.002 0.000 0.724 126 K HN 0.037 nan 8.250 nan 0.000 0.440 127 L N 0.272 121.498 121.223 0.005 0.000 2.554 127 L HA 0.137 4.458 4.340 -0.032 0.000 0.226 127 L C 0.532 177.427 176.870 0.042 0.000 1.137 127 L CA 0.345 55.184 54.840 -0.002 0.000 0.863 127 L CB 0.023 42.050 42.059 -0.054 0.000 0.985 127 L HN 0.518 nan 8.230 nan 0.000 0.451 128 G N 1.116 109.964 108.800 0.081 0.000 2.385 128 G HA2 -0.265 3.676 3.960 -0.032 0.000 0.294 128 G HA3 -0.265 3.676 3.960 -0.032 0.000 0.294 128 G C -0.192 174.788 174.900 0.132 0.000 1.070 128 G CA 0.122 45.281 45.100 0.099 0.000 1.172 128 G HN 0.211 nan 8.290 nan 0.000 0.516 129 M N 0.000 119.738 119.600 0.231 0.000 2.572 129 M HA 0.000 4.461 4.480 -0.032 0.000 0.227 129 M CA 0.000 55.465 55.300 0.276 0.000 0.988 129 M CB 0.000 32.889 32.600 0.482 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411