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 1zdm_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISXWNMP NMDGLELLKT IRADGAMSAL 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 0.000 177.553 177.584 -0.052 0.000 1.274 2 A CA 0.000 51.836 52.037 -0.335 0.000 0.836 2 A CB 0.000 18.318 19.000 -1.137 0.000 0.831 3 D N 1.463 121.865 120.400 0.002 0.000 2.412 3 D HA 0.195 4.835 4.640 -0.000 0.000 0.257 3 D C 1.474 177.902 176.300 0.213 0.000 1.217 3 D CA 0.527 54.564 54.000 0.063 0.000 0.897 3 D CB 0.825 41.648 40.800 0.039 0.000 1.132 3 D HN 0.544 nan 8.370 nan 0.000 0.493 4 K N 2.686 123.110 120.400 0.039 0.000 2.442 4 K HA -0.165 4.155 4.320 -0.000 0.000 0.200 4 K C 0.563 177.256 176.600 0.154 0.000 1.045 4 K CA 1.047 57.284 56.287 -0.084 0.000 0.937 4 K CB 0.129 32.506 32.500 -0.205 0.000 0.757 4 K HN 0.334 nan 8.250 nan 0.000 0.474 5 E N 0.868 121.164 120.200 0.160 0.000 2.474 5 E HA 0.055 4.404 4.350 -0.000 0.000 0.195 5 E C 0.100 176.806 176.600 0.177 0.000 1.039 5 E CA -0.293 56.193 56.400 0.142 0.000 0.881 5 E CB 0.022 29.759 29.700 0.063 0.000 0.970 5 E HN 0.221 nan 8.360 nan 0.000 0.486 6 L N 2.115 123.490 121.223 0.254 0.000 2.559 6 L HA -0.064 4.276 4.340 -0.000 0.000 0.282 6 L C 0.304 177.258 176.870 0.140 0.000 1.232 6 L CA 0.761 55.675 54.840 0.123 0.000 0.885 6 L CB 0.295 42.379 42.059 0.041 0.000 1.131 6 L HN -0.210 nan 8.230 nan 0.000 0.498 7 K N 4.715 125.108 120.400 -0.013 0.000 2.253 7 K HA 0.322 4.641 4.320 -0.000 0.000 0.277 7 K C -1.225 175.411 176.600 0.060 0.000 1.053 7 K CA -0.465 55.842 56.287 0.034 0.000 0.892 7 K CB 0.358 32.747 32.500 -0.186 0.000 1.102 7 K HN 0.431 nan 8.250 nan 0.000 0.469 8 F N 3.800 123.866 119.950 0.194 0.000 2.399 8 F HA 0.372 4.899 4.527 -0.000 0.000 0.334 8 F C -0.112 175.881 175.800 0.321 0.000 1.097 8 F CA -0.974 57.169 58.000 0.238 0.000 1.076 8 F CB 1.097 40.148 39.000 0.084 0.000 1.162 8 F HN 0.302 nan 8.300 nan 0.000 0.495 9 L N 3.748 125.186 121.223 0.358 0.000 2.325 9 L HA 0.660 4.999 4.340 -0.000 0.000 0.281 9 L C -1.192 175.751 176.870 0.122 0.000 1.004 9 L CA -0.574 54.320 54.840 0.091 0.000 0.823 9 L CB 1.415 43.291 42.059 -0.304 0.000 1.236 9 L HN 0.337 nan 8.230 nan 0.000 0.415 10 V N 5.960 125.937 119.914 0.105 0.000 2.370 10 V HA 0.536 4.656 4.120 -0.000 0.000 0.283 10 V C -0.411 175.706 176.094 0.039 0.000 1.023 10 V CA -0.628 61.727 62.300 0.092 0.000 0.857 10 V CB 1.651 33.534 31.823 0.100 0.000 0.985 10 V HN 0.499 nan 8.190 nan 0.000 0.443 11 V N 4.378 124.307 119.914 0.024 0.000 2.409 11 V HA 0.663 4.783 4.120 -0.000 0.000 0.291 11 V C -0.543 175.564 176.094 0.020 0.000 1.020 11 V CA -0.340 61.961 62.300 0.001 0.000 0.848 11 V CB 1.623 33.427 31.823 -0.033 0.000 0.990 11 V HN 0.953 nan 8.190 nan 0.000 0.430 12 D N 2.640 123.055 120.400 0.024 0.000 2.706 12 D HA 0.132 4.771 4.640 -0.000 0.000 0.227 12 D C -0.577 175.724 176.300 0.002 0.000 1.233 12 D CA -0.263 53.764 54.000 0.045 0.000 0.768 12 D CB 2.807 43.668 40.800 0.102 0.000 1.490 12 D HN 0.648 nan 8.370 nan 0.000 0.458 13 D N 1.012 121.373 120.400 -0.065 0.000 2.340 13 D HA 0.023 4.663 4.640 -0.000 0.000 0.220 13 D C 0.063 176.151 176.300 -0.353 0.000 1.039 13 D CA 0.077 53.944 54.000 -0.223 0.000 0.866 13 D CB -0.017 40.584 40.800 -0.331 0.000 0.913 13 D HN 0.047 nan 8.370 nan 0.000 0.523 14 F N 1.662 121.631 119.950 0.031 0.000 2.427 14 F HA 0.198 4.725 4.527 -0.000 0.000 0.348 14 F C 1.776 177.594 175.800 0.029 0.000 1.125 14 F CA -1.177 56.840 58.000 0.029 0.000 0.989 14 F CB 1.969 40.987 39.000 0.030 0.000 1.165 14 F HN -0.191 nan 8.300 nan 0.000 0.442 15 S N 0.257 116.086 115.700 0.215 0.000 2.387 15 S HA -0.226 4.244 4.470 -0.000 0.000 0.230 15 S C 1.859 176.530 174.600 0.119 0.000 1.035 15 S CA 2.046 60.324 58.200 0.131 0.000 1.014 15 S CB -0.734 62.526 63.200 0.101 0.000 0.836 15 S HN 0.662 nan 8.310 nan 0.000 0.466 16 T N 1.775 116.406 114.554 0.128 0.000 2.788 16 T HA -0.018 4.332 4.350 -0.000 0.000 0.268 16 T C 1.710 176.454 174.700 0.072 0.000 1.044 16 T CA 1.744 63.885 62.100 0.069 0.000 1.139 16 T CB -0.407 68.473 68.868 0.020 0.000 0.867 16 T HN 0.404 nan 8.240 nan 0.000 0.454 17 M N 1.043 120.714 119.600 0.119 0.000 2.200 17 M HA 0.107 4.587 4.480 -0.000 0.000 0.265 17 M C 2.087 178.464 176.300 0.129 0.000 1.066 17 M CA 1.357 56.736 55.300 0.132 0.000 1.127 17 M CB -0.288 32.422 32.600 0.183 0.000 1.379 17 M HN -0.017 nan 8.290 nan 0.000 0.420 18 R N -0.888 119.682 120.500 0.118 0.000 2.096 18 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 18 R C 2.406 178.755 176.300 0.080 0.000 1.127 18 R CA 1.697 57.854 56.100 0.095 0.000 0.968 18 R CB -0.477 29.871 30.300 0.080 0.000 0.861 18 R HN 0.369 nan 8.270 nan 0.000 0.440 19 R N 1.072 121.615 120.500 0.071 0.000 2.070 19 R HA -0.091 4.249 4.340 -0.000 0.000 0.233 19 R C 2.236 178.563 176.300 0.045 0.000 1.137 19 R CA 1.482 57.612 56.100 0.051 0.000 0.945 19 R CB -0.320 30.004 30.300 0.040 0.000 0.845 19 R HN 0.137 nan 8.270 nan 0.000 0.430 20 I N -0.033 120.564 120.570 0.045 0.000 2.264 20 I HA -0.298 3.871 4.170 -0.000 0.000 0.248 20 I C 2.068 178.229 176.117 0.075 0.000 1.111 20 I CA 1.159 62.477 61.300 0.031 0.000 1.382 20 I CB -0.162 37.835 38.000 -0.006 0.000 1.060 20 I HN 0.094 nan 8.210 nan 0.000 0.418 21 V N 0.618 120.603 119.914 0.118 0.000 2.379 21 V HA -0.230 3.889 4.120 -0.000 0.000 0.245 21 V C 2.605 178.726 176.094 0.045 0.000 1.044 21 V CA 1.752 64.124 62.300 0.120 0.000 1.036 21 V CB -0.741 31.156 31.823 0.123 0.000 0.664 21 V HN 0.416 nan 8.190 nan 0.000 0.453 22 R N 0.683 121.208 120.500 0.042 0.000 2.080 22 R HA -0.231 4.109 4.340 -0.000 0.000 0.236 22 R C 2.127 178.432 176.300 0.009 0.000 1.137 22 R CA 2.562 58.675 56.100 0.021 0.000 0.943 22 R CB -0.493 29.831 30.300 0.040 0.000 0.846 22 R HN 0.612 nan 8.270 nan 0.000 0.431 23 N N 0.222 118.933 118.700 0.018 0.000 2.104 23 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 23 N C 1.914 177.429 175.510 0.007 0.000 1.024 23 N CA 1.521 54.578 53.050 0.011 0.000 0.853 23 N CB -0.121 38.371 38.487 0.009 0.000 1.008 23 N HN 0.189 nan 8.380 nan 0.000 0.424 24 L N 0.586 121.820 121.223 0.019 0.000 2.042 24 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 24 L C 2.065 178.935 176.870 0.001 0.000 1.076 24 L CA 0.977 55.832 54.840 0.025 0.000 0.749 24 L CB -0.411 41.691 42.059 0.071 0.000 0.893 24 L HN 0.274 nan 8.230 nan 0.000 0.432 25 L N -0.292 120.906 121.223 -0.042 0.000 2.017 25 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 25 L C 2.694 179.561 176.870 -0.004 0.000 1.073 25 L CA 1.461 56.246 54.840 -0.091 0.000 0.745 25 L CB -0.511 41.392 42.059 -0.260 0.000 0.894 25 L HN 0.250 nan 8.230 nan 0.000 0.432 26 K N -0.107 120.288 120.400 -0.009 0.000 2.103 26 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 26 K C 2.150 178.736 176.600 -0.023 0.000 1.048 26 K CA 1.292 57.575 56.287 -0.007 0.000 0.930 26 K CB 0.020 32.519 32.500 -0.001 0.000 0.716 26 K HN 0.123 nan 8.250 nan 0.000 0.444 27 E N 0.946 121.139 120.200 -0.012 0.000 2.085 27 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 27 E C 1.809 178.393 176.600 -0.027 0.000 0.994 27 E CA 1.099 57.490 56.400 -0.015 0.000 0.801 27 E CB -0.098 29.601 29.700 -0.001 0.000 0.743 27 E HN 0.402 nan 8.360 nan 0.000 0.453 28 L N -0.777 120.442 121.223 -0.007 0.000 2.622 28 L HA 0.006 4.346 4.340 -0.000 0.000 0.233 28 L C 1.447 178.195 176.870 -0.203 0.000 1.156 28 L CA 0.638 55.469 54.840 -0.015 0.000 0.866 28 L CB -0.194 41.953 42.059 0.146 0.000 0.980 28 L HN 0.305 nan 8.230 nan 0.000 0.448 29 G N -0.621 108.059 108.800 -0.201 0.000 2.176 29 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.232 29 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.232 29 G C 0.005 174.665 174.900 -0.399 0.000 0.986 29 G CA -0.558 44.352 45.100 -0.316 0.000 0.643 29 G HN 0.171 nan 8.290 nan 0.000 0.522 30 F N 1.980 121.885 119.950 -0.076 0.000 2.350 30 F HA 0.464 4.991 4.527 -0.001 0.000 0.365 30 F C 1.222 176.989 175.800 -0.056 0.000 1.122 30 F CA -0.934 57.025 58.000 -0.069 0.000 1.139 30 F CB 0.937 39.794 39.000 -0.238 0.000 1.220 30 F HN -0.050 nan 8.300 nan 0.000 0.499 31 N N 1.431 120.212 118.700 0.135 0.000 2.368 31 N HA -0.067 4.673 4.740 -0.000 0.000 0.178 31 N C 0.264 175.850 175.510 0.128 0.000 1.076 31 N CA 0.192 53.298 53.050 0.094 0.000 0.889 31 N CB 0.072 38.587 38.487 0.047 0.000 1.040 31 N HN 0.356 nan 8.380 nan 0.000 0.463 32 N N 1.567 120.378 118.700 0.185 0.000 2.671 32 N HA 0.115 4.855 4.740 -0.000 0.000 0.274 32 N C -1.399 174.263 175.510 0.253 0.000 1.188 32 N CA 0.134 53.290 53.050 0.176 0.000 1.065 32 N CB 0.039 38.622 38.487 0.160 0.000 1.415 32 N HN -0.190 nan 8.380 nan 0.000 0.511 33 V N 1.697 121.736 119.914 0.208 0.000 2.789 33 V HA 0.529 4.649 4.120 -0.000 0.000 0.311 33 V C -0.392 175.832 176.094 0.217 0.000 1.073 33 V CA -0.897 61.552 62.300 0.248 0.000 0.921 33 V CB 2.251 34.173 31.823 0.165 0.000 1.009 33 V HN 0.329 nan 8.190 nan 0.000 0.426 34 E N 1.894 122.260 120.200 0.276 0.000 2.367 34 E HA 0.609 4.959 4.350 -0.000 0.000 0.273 34 E C -1.137 175.550 176.600 0.145 0.000 0.903 34 E CA -0.707 55.827 56.400 0.224 0.000 0.764 34 E CB 3.098 33.000 29.700 0.337 0.000 1.252 34 E HN 0.740 nan 8.360 nan 0.000 0.446 35 E N 0.105 120.359 120.200 0.091 0.000 2.249 35 E HA 0.800 5.150 4.350 -0.000 0.000 0.263 35 E C -1.054 175.553 176.600 0.012 0.000 0.950 35 E CA -1.042 55.389 56.400 0.051 0.000 0.827 35 E CB 2.123 31.855 29.700 0.053 0.000 1.220 35 E HN 0.473 nan 8.360 nan 0.000 0.411 36 A N 1.059 123.876 122.820 -0.006 0.000 2.547 36 A HA 0.262 4.581 4.320 -0.000 0.000 0.297 36 A C -0.283 177.287 177.584 -0.023 0.000 1.056 36 A CA -0.711 51.309 52.037 -0.029 0.000 0.688 36 A CB 1.068 20.028 19.000 -0.067 0.000 1.282 36 A HN 0.805 nan 8.150 nan 0.000 0.400 37 E N 0.470 120.652 120.200 -0.030 0.000 2.481 37 E HA 0.301 4.650 4.350 -0.000 0.000 0.198 37 E C -0.408 176.159 176.600 -0.054 0.000 1.027 37 E CA 0.556 56.931 56.400 -0.042 0.000 0.900 37 E CB 0.020 29.692 29.700 -0.047 0.000 0.993 37 E HN 0.691 nan 8.360 nan 0.000 0.482 38 D N -2.179 118.192 120.400 -0.048 0.000 2.764 38 D HA 0.117 4.757 4.640 -0.000 0.000 0.293 38 D C 0.802 177.072 176.300 -0.051 0.000 1.287 38 D CA -0.298 53.674 54.000 -0.047 0.000 0.768 38 D CB 0.133 40.906 40.800 -0.046 0.000 1.288 38 D HN -0.133 nan 8.370 nan 0.000 0.426 39 G N -0.443 108.327 108.800 -0.050 0.000 2.469 39 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 39 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 39 G C 1.300 176.166 174.900 -0.057 0.000 1.150 39 G CA 1.564 46.628 45.100 -0.060 0.000 0.763 39 G HN 0.357 nan 8.290 nan 0.000 0.561 40 V N 1.220 121.107 119.914 -0.045 0.000 2.261 40 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 40 V C 2.489 178.557 176.094 -0.043 0.000 1.047 40 V CA 2.260 64.536 62.300 -0.040 0.000 1.015 40 V CB -0.577 31.228 31.823 -0.030 0.000 0.642 40 V HN 0.410 nan 8.190 nan 0.000 0.446 41 D N 0.248 120.622 120.400 -0.043 0.000 2.123 41 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 41 D C 2.085 178.347 176.300 -0.064 0.000 0.992 41 D CA 1.686 55.660 54.000 -0.043 0.000 0.833 41 D CB -0.166 40.611 40.800 -0.038 0.000 0.954 41 D HN 0.379 nan 8.370 nan 0.000 0.455 42 A N 0.088 122.860 122.820 -0.080 0.000 1.858 42 A HA -0.114 4.205 4.320 -0.000 0.000 0.216 42 A C 2.475 179.982 177.584 -0.127 0.000 1.190 42 A CA 1.347 53.312 52.037 -0.121 0.000 0.617 42 A CB -1.025 17.907 19.000 -0.114 0.000 0.827 42 A HN 0.358 nan 8.150 nan 0.000 0.443 43 L N -0.338 120.831 121.223 -0.090 0.000 2.079 43 L HA -0.263 4.076 4.340 -0.000 0.000 0.210 43 L C 2.350 179.188 176.870 -0.053 0.000 1.081 43 L CA 1.758 56.554 54.840 -0.072 0.000 0.752 43 L CB -0.637 41.389 42.059 -0.055 0.000 0.896 43 L HN 0.520 nan 8.230 nan 0.000 0.433 44 N N -0.480 118.193 118.700 -0.045 0.000 2.142 44 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 44 N C 1.747 177.252 175.510 -0.008 0.000 1.023 44 N CA 0.938 53.975 53.050 -0.021 0.000 0.852 44 N CB 0.038 38.516 38.487 -0.015 0.000 0.998 44 N HN 0.282 nan 8.380 nan 0.000 0.424 45 K N 0.744 121.119 120.400 -0.043 0.000 2.148 45 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 45 K C 1.837 178.452 176.600 0.025 0.000 1.050 45 K CA 0.694 56.973 56.287 -0.013 0.000 0.942 45 K CB -0.038 32.379 32.500 -0.139 0.000 0.724 45 K HN 0.229 nan 8.250 nan 0.000 0.446 46 L N 0.921 122.086 121.223 -0.098 0.000 2.217 46 L HA -0.157 4.182 4.340 -0.000 0.000 0.211 46 L C 2.761 179.681 176.870 0.082 0.000 1.107 46 L CA 0.930 55.771 54.840 0.002 0.000 0.783 46 L CB -0.423 41.591 42.059 -0.076 0.000 0.919 46 L HN 0.304 nan 8.230 nan 0.000 0.442 47 Q N 0.870 120.694 119.800 0.040 0.000 2.050 47 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 47 Q C 2.259 178.296 176.000 0.062 0.000 0.980 47 Q CA 1.947 57.772 55.803 0.037 0.000 0.840 47 Q CB -0.115 28.633 28.738 0.018 0.000 0.898 47 Q HN 0.494 nan 8.270 nan 0.000 0.424 48 A N 0.434 123.307 122.820 0.089 0.000 2.186 48 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 48 A C 1.090 178.726 177.584 0.087 0.000 1.159 48 A CA 1.283 53.374 52.037 0.090 0.000 0.680 48 A CB -1.211 17.859 19.000 0.117 0.000 0.787 48 A HN 0.704 nan 8.150 nan 0.000 0.467 49 G N -3.643 105.234 108.800 0.128 0.000 2.846 49 G HA2 0.336 4.295 3.960 -0.000 0.000 0.660 49 G HA3 0.336 4.295 3.960 -0.000 0.000 0.660 49 G C 1.045 175.944 174.900 -0.003 0.000 1.464 49 G CA 0.391 45.542 45.100 0.086 0.000 0.891 49 G HN 2.142 nan 8.290 nan 0.000 0.552 50 G N -1.382 107.381 108.800 -0.060 0.000 2.376 50 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.208 50 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.208 50 G C 0.644 175.382 174.900 -0.269 0.000 1.032 50 G CA 0.533 45.505 45.100 -0.213 0.000 0.641 50 G HN 1.796 nan 8.290 nan 0.000 0.503 51 Y N 1.528 121.819 120.300 -0.016 0.000 2.620 51 Y HA 0.382 4.932 4.550 -0.001 0.000 0.330 51 Y C 1.672 177.533 175.900 -0.064 0.000 1.186 51 Y CA 1.305 59.385 58.100 -0.034 0.000 1.467 51 Y CB 1.197 39.642 38.460 -0.026 0.000 1.262 51 Y HN 0.279 nan 8.280 nan 0.000 0.550 52 G N 2.480 111.290 108.800 0.016 0.000 3.441 52 G HA2 0.227 4.187 3.960 -0.000 0.000 0.263 52 G HA3 0.227 4.187 3.960 -0.000 0.000 0.263 52 G C -0.976 173.887 174.900 -0.062 0.000 1.014 52 G CA 0.129 45.206 45.100 -0.039 0.000 0.833 52 G HN 0.429 nan 8.290 nan 0.000 0.514 53 F N 0.304 120.094 119.950 -0.267 0.000 2.654 53 F HA 0.561 5.088 4.527 -0.000 0.000 0.314 53 F C -1.600 174.084 175.800 -0.193 0.000 1.116 53 F CA -1.025 56.773 58.000 -0.336 0.000 1.017 53 F CB 1.863 40.391 39.000 -0.788 0.000 1.285 53 F HN -0.122 nan 8.300 nan 0.000 0.448 54 V N 6.411 126.284 119.914 -0.068 0.000 2.588 54 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 54 V C -0.493 175.695 176.094 0.156 0.000 1.042 54 V CA -0.675 61.659 62.300 0.057 0.000 0.877 54 V CB 2.039 33.802 31.823 -0.100 0.000 0.996 54 V HN 0.583 nan 8.190 nan 0.000 0.425 55 I N 3.602 124.296 120.570 0.208 0.000 2.436 55 I HA 0.656 4.826 4.170 -0.000 0.000 0.289 55 I C -0.030 176.113 176.117 0.043 0.000 1.010 55 I CA 0.062 61.455 61.300 0.155 0.000 1.098 55 I CB 1.965 40.074 38.000 0.182 0.000 1.266 55 I HN 0.697 nan 8.210 nan 0.000 0.434 59 N N 2.996 121.926 118.700 0.384 0.000 2.400 59 N HA 0.361 5.101 4.740 -0.000 0.000 0.267 59 N C -0.694 174.893 175.510 0.128 0.000 1.208 59 N CA 1.044 54.222 53.050 0.215 0.000 0.951 59 N CB -0.360 38.174 38.487 0.079 0.000 1.227 59 N HN 0.041 nan 8.380 nan 0.000 0.488 60 M N 3.624 123.285 119.600 0.102 0.000 2.413 60 M HA 0.388 4.868 4.480 -0.000 0.000 0.287 60 M C -2.502 173.802 176.300 0.007 0.000 1.186 60 M CA -1.673 53.635 55.300 0.013 0.000 0.927 60 M CB 2.795 35.396 32.600 0.000 0.000 1.715 60 M HN 0.302 nan 8.290 nan 0.000 0.478 61 P HA 0.272 nan 4.420 nan 0.000 0.274 61 P C -0.462 176.827 177.300 -0.019 0.000 1.256 61 P CA 0.161 63.249 63.100 -0.019 0.000 0.795 61 P CB 0.727 32.405 31.700 -0.038 0.000 1.038 62 N N -1.857 116.836 118.700 -0.013 0.000 2.319 62 N HA -0.212 4.527 4.740 -0.000 0.000 0.215 62 N C 0.337 175.840 175.510 -0.012 0.000 1.091 62 N CA 1.967 55.008 53.050 -0.014 0.000 2.762 62 N CB -1.065 37.408 38.487 -0.022 0.000 0.823 62 N HN 0.650 nan 8.380 nan 0.000 0.453 63 M N 1.647 121.240 119.600 -0.012 0.000 2.396 63 M HA 0.104 4.584 4.480 -0.000 0.000 0.222 63 M C -1.740 174.554 176.300 -0.010 0.000 0.972 63 M CA -0.419 54.873 55.300 -0.014 0.000 0.887 63 M CB 1.052 33.634 32.600 -0.030 0.000 2.378 63 M HN 0.182 nan 8.290 nan 0.000 0.446 64 D N 2.679 123.090 120.400 0.017 0.000 2.371 64 D HA 0.394 5.033 4.640 -0.000 0.000 0.242 64 D C 1.269 177.532 176.300 -0.063 0.000 1.218 64 D CA 0.213 54.241 54.000 0.047 0.000 0.945 64 D CB 0.630 41.544 40.800 0.191 0.000 1.137 64 D HN 0.602 nan 8.370 nan 0.000 0.464 65 G N -0.560 108.175 108.800 -0.109 0.000 2.432 65 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 65 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 65 G C 1.327 175.961 174.900 -0.443 0.000 1.135 65 G CA 0.295 45.246 45.100 -0.249 0.000 0.767 65 G HN 0.477 nan 8.290 nan 0.000 0.550 66 L N -0.097 120.681 121.223 -0.741 0.000 2.027 66 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 66 L C 2.884 179.556 176.870 -0.329 0.000 1.074 66 L CA 1.293 55.705 54.840 -0.714 0.000 0.745 66 L CB -0.201 41.381 42.059 -0.796 0.000 0.898 66 L HN 0.166 nan 8.230 nan 0.000 0.433 67 E N -0.077 119.996 120.200 -0.212 0.000 2.077 67 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 67 E C 2.038 178.563 176.600 -0.125 0.000 0.989 67 E CA 1.185 57.512 56.400 -0.121 0.000 0.800 67 E CB -0.383 29.278 29.700 -0.066 0.000 0.746 67 E HN 0.339 nan 8.360 nan 0.000 0.452 68 L N 1.086 122.224 121.223 -0.142 0.000 1.970 68 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 68 L C 2.442 179.230 176.870 -0.138 0.000 1.071 68 L CA 1.542 56.306 54.840 -0.127 0.000 0.751 68 L CB -1.006 40.976 42.059 -0.129 0.000 0.889 68 L HN 0.166 nan 8.230 nan 0.000 0.432 69 L N -0.020 121.097 121.223 -0.177 0.000 1.990 69 L HA -0.271 4.068 4.340 -0.000 0.000 0.213 69 L C 2.483 179.271 176.870 -0.136 0.000 1.072 69 L CA 2.133 56.871 54.840 -0.169 0.000 0.755 69 L CB -0.859 41.072 42.059 -0.214 0.000 0.889 69 L HN 0.300 nan 8.230 nan 0.000 0.432 70 K N -1.193 119.126 120.400 -0.135 0.000 2.103 70 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 70 K C 1.871 178.423 176.600 -0.080 0.000 1.048 70 K CA 1.917 58.145 56.287 -0.099 0.000 0.930 70 K CB -0.428 32.019 32.500 -0.088 0.000 0.716 70 K HN 0.487 nan 8.250 nan 0.000 0.444 71 T N 1.524 116.029 114.554 -0.082 0.000 2.777 71 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 71 T C 1.890 176.550 174.700 -0.067 0.000 1.040 71 T CA 0.970 63.030 62.100 -0.067 0.000 1.141 71 T CB -0.133 68.696 68.868 -0.065 0.000 0.868 71 T HN 0.137 nan 8.240 nan 0.000 0.444 72 I N 0.671 121.193 120.570 -0.080 0.000 2.286 72 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 72 I C 2.641 178.714 176.117 -0.072 0.000 1.115 72 I CA 1.074 62.327 61.300 -0.080 0.000 1.392 72 I CB -0.243 37.697 38.000 -0.100 0.000 1.065 72 I HN 0.044 nan 8.210 nan 0.000 0.418 73 R N 0.700 121.154 120.500 -0.076 0.000 2.236 73 R HA 0.078 4.418 4.340 -0.000 0.000 0.208 73 R C 1.777 178.046 176.300 -0.052 0.000 1.036 73 R CA 1.021 57.081 56.100 -0.066 0.000 1.001 73 R CB -0.271 29.987 30.300 -0.070 0.000 0.896 73 R HN 0.329 nan 8.270 nan 0.000 0.464 74 A N 0.434 123.224 122.820 -0.049 0.000 2.348 74 A HA 0.026 4.346 4.320 -0.000 0.000 0.224 74 A C -0.016 177.547 177.584 -0.034 0.000 1.227 74 A CA -0.235 51.779 52.037 -0.039 0.000 0.885 74 A CB 0.168 19.146 19.000 -0.037 0.000 0.933 74 A HN 0.074 nan 8.150 nan 0.000 0.506 75 D N -0.766 119.612 120.400 -0.038 0.000 2.313 75 D HA 0.454 5.094 4.640 -0.000 0.000 0.239 75 D C 1.521 177.803 176.300 -0.029 0.000 1.142 75 D CA 0.529 54.510 54.000 -0.032 0.000 0.847 75 D CB 1.200 41.980 40.800 -0.034 0.000 1.082 75 D HN 0.045 nan 8.370 nan 0.000 0.480 76 G N 3.007 111.793 108.800 -0.024 0.000 2.485 76 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 76 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 76 G C 1.286 176.174 174.900 -0.021 0.000 1.115 76 G CA 0.931 46.018 45.100 -0.021 0.000 0.751 76 G HN 0.584 nan 8.290 nan 0.000 0.567 77 A N 0.048 122.856 122.820 -0.019 0.000 1.903 77 A HA 0.332 4.652 4.320 -0.000 0.000 0.213 77 A C 2.376 179.947 177.584 -0.021 0.000 1.185 77 A CA 1.321 53.348 52.037 -0.017 0.000 0.628 77 A CB -0.085 18.909 19.000 -0.011 0.000 0.830 77 A HN 0.366 nan 8.150 nan 0.000 0.446 78 M N -0.020 119.564 119.600 -0.028 0.000 2.466 78 M HA -0.038 4.442 4.480 -0.000 0.000 0.265 78 M C 2.185 178.455 176.300 -0.050 0.000 1.122 78 M CA 0.920 56.197 55.300 -0.037 0.000 1.157 78 M CB -0.181 32.394 32.600 -0.042 0.000 1.352 78 M HN 0.572 nan 8.290 nan 0.000 0.464 79 S N 1.801 117.472 115.700 -0.047 0.000 2.652 79 S HA -0.350 4.120 4.470 -0.000 0.000 0.326 79 S C 1.714 176.277 174.600 -0.062 0.000 1.305 79 S CA 1.982 60.151 58.200 -0.052 0.000 1.109 79 S CB -0.999 62.177 63.200 -0.040 0.000 1.096 79 S HN 0.606 nan 8.310 nan 0.000 0.449 80 A N 0.236 123.019 122.820 -0.060 0.000 2.348 80 A HA 0.612 4.931 4.320 -0.000 0.000 0.224 80 A C 0.624 178.150 177.584 -0.096 0.000 1.227 80 A CA -0.141 51.855 52.037 -0.069 0.000 0.885 80 A CB -0.158 18.812 19.000 -0.050 0.000 0.933 80 A HN 0.580 nan 8.150 nan 0.000 0.506 81 L N 1.679 122.840 121.223 -0.104 0.000 2.559 81 L HA 0.217 4.557 4.340 -0.000 0.000 0.274 81 L C -2.538 174.193 176.870 -0.232 0.000 1.205 81 L CA -1.426 53.328 54.840 -0.143 0.000 0.907 81 L CB -0.011 41.980 42.059 -0.114 0.000 1.153 81 L HN -0.015 nan 8.230 nan 0.000 0.490 82 P HA 0.080 nan 4.420 nan 0.000 0.264 82 P C -1.324 175.582 177.300 -0.656 0.000 1.193 82 P CA 0.124 62.871 63.100 -0.588 0.000 0.763 82 P CB 0.609 31.729 31.700 -0.967 0.000 0.810 83 V N 5.248 124.884 119.914 -0.462 0.000 2.482 83 V HA 0.270 4.390 4.120 -0.000 0.000 0.295 83 V C -0.417 175.538 176.094 -0.232 0.000 1.026 83 V CA -0.609 61.496 62.300 -0.324 0.000 0.856 83 V CB 1.704 33.397 31.823 -0.217 0.000 1.001 83 V HN 0.328 nan 8.190 nan 0.000 0.424 84 L N 6.466 127.605 121.223 -0.140 0.000 2.272 84 L HA 0.645 4.985 4.340 -0.000 0.000 0.289 84 L C -0.160 176.652 176.870 -0.095 0.000 1.032 84 L CA -0.092 54.722 54.840 -0.043 0.000 0.810 84 L CB 1.370 43.513 42.059 0.141 0.000 1.205 84 L HN 0.505 nan 8.230 nan 0.000 0.422 85 M N 5.782 125.280 119.600 -0.169 0.000 2.146 85 M HA 0.357 4.837 4.480 -0.000 0.000 0.357 85 M C -0.770 175.306 176.300 -0.373 0.000 1.261 85 M CA -0.280 54.847 55.300 -0.288 0.000 1.106 85 M CB 1.200 33.539 32.600 -0.435 0.000 1.612 85 M HN 0.297 nan 8.290 nan 0.000 0.470 86 V N 2.872 122.619 119.914 -0.279 0.000 2.340 86 V HA 0.495 4.614 4.120 -0.000 0.000 0.277 86 V C -0.045 175.967 176.094 -0.137 0.000 1.017 86 V CA -0.386 61.745 62.300 -0.282 0.000 0.820 86 V CB 1.547 33.193 31.823 -0.295 0.000 1.028 86 V HN 0.993 nan 8.190 nan 0.000 0.436 87 T N 2.677 117.149 114.554 -0.136 0.000 2.864 87 T HA 0.664 5.014 4.350 -0.000 0.000 0.299 87 T C 0.835 175.576 174.700 0.069 0.000 1.166 87 T CA 0.458 62.568 62.100 0.016 0.000 1.007 87 T CB 2.174 71.096 68.868 0.089 0.000 1.219 87 T HN 0.575 nan 8.240 nan 0.000 0.506 88 A N 1.236 124.107 122.820 0.085 0.000 2.208 88 A HA 0.306 4.626 4.320 -0.000 0.000 0.209 88 A C 0.764 178.378 177.584 0.049 0.000 1.161 88 A CA 0.402 52.482 52.037 0.073 0.000 0.782 88 A CB -0.435 18.598 19.000 0.054 0.000 0.816 88 A HN 0.683 nan 8.150 nan 0.000 0.477 89 E N 0.485 120.706 120.200 0.036 0.000 2.351 89 E HA 0.427 4.777 4.350 -0.000 0.000 0.266 89 E C 0.351 177.022 176.600 0.118 0.000 1.031 89 E CA 0.613 56.995 56.400 -0.030 0.000 0.911 89 E CB 0.701 30.254 29.700 -0.244 0.000 0.986 89 E HN 0.232 nan 8.360 nan 0.000 0.446 90 A N 5.332 128.174 122.820 0.035 0.000 2.585 90 A HA 0.161 4.480 4.320 -0.000 0.000 0.266 90 A C -0.059 177.519 177.584 -0.011 0.000 1.178 90 A CA -0.400 51.667 52.037 0.051 0.000 0.966 90 A CB 0.146 19.177 19.000 0.052 0.000 1.170 90 A HN 0.471 nan 8.150 nan 0.000 0.558 91 K N 1.836 122.209 120.400 -0.044 0.000 2.378 91 K HA 0.074 4.394 4.320 -0.000 0.000 0.288 91 K C 0.920 177.489 176.600 -0.050 0.000 1.057 91 K CA 0.069 56.326 56.287 -0.049 0.000 0.971 91 K CB 0.881 33.343 32.500 -0.064 0.000 0.975 91 K HN 0.517 nan 8.250 nan 0.000 0.475 92 K N 2.718 123.088 120.400 -0.049 0.000 2.163 92 K HA -0.300 4.020 4.320 -0.000 0.000 0.210 92 K C 0.805 177.378 176.600 -0.046 0.000 1.048 92 K CA 1.503 57.754 56.287 -0.059 0.000 0.928 92 K CB -0.077 32.398 32.500 -0.043 0.000 0.716 92 K HN 0.460 nan 8.250 nan 0.000 0.459 93 E N 1.230 121.416 120.200 -0.024 0.000 2.058 93 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 93 E C 1.853 178.474 176.600 0.035 0.000 0.997 93 E CA 1.220 57.620 56.400 0.001 0.000 0.801 93 E CB -0.457 29.244 29.700 0.001 0.000 0.746 93 E HN 0.509 nan 8.360 nan 0.000 0.450 94 N N 0.497 119.221 118.700 0.039 0.000 2.216 94 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 94 N C 2.001 177.628 175.510 0.195 0.000 1.017 94 N CA 0.545 53.697 53.050 0.170 0.000 0.861 94 N CB -0.155 38.328 38.487 -0.006 0.000 0.986 94 N HN 0.101 nan 8.380 nan 0.000 0.428 95 I N 1.972 122.510 120.570 -0.053 0.000 2.127 95 I HA -0.222 3.948 4.170 -0.000 0.000 0.241 95 I C 2.287 178.311 176.117 -0.155 0.000 1.075 95 I CA 0.902 61.986 61.300 -0.360 0.000 1.334 95 I CB -0.547 37.193 38.000 -0.434 0.000 1.040 95 I HN 0.057 nan 8.210 nan 0.000 0.405 96 I N 0.221 120.747 120.570 -0.073 0.000 2.163 96 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 96 I C 2.644 178.769 176.117 0.013 0.000 1.085 96 I CA 1.518 62.799 61.300 -0.031 0.000 1.347 96 I CB -0.648 37.341 38.000 -0.019 0.000 1.044 96 I HN 0.233 nan 8.210 nan 0.000 0.408 97 A N 0.853 123.713 122.820 0.066 0.000 1.883 97 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 97 A C 2.574 180.190 177.584 0.053 0.000 1.186 97 A CA 2.139 54.228 52.037 0.086 0.000 0.624 97 A CB -0.978 18.125 19.000 0.171 0.000 0.822 97 A HN 0.451 nan 8.150 nan 0.000 0.444 98 A N -0.227 122.648 122.820 0.092 0.000 1.883 98 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 98 A C 2.538 180.130 177.584 0.014 0.000 1.186 98 A CA 2.436 54.484 52.037 0.018 0.000 0.624 98 A CB -1.114 18.013 19.000 0.211 0.000 0.822 98 A HN 1.137 nan 8.150 nan 0.000 0.444 99 A N -1.094 121.743 122.820 0.028 0.000 1.877 99 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 99 A C 2.109 179.686 177.584 -0.011 0.000 1.186 99 A CA 1.600 53.640 52.037 0.006 0.000 0.620 99 A CB -0.541 18.453 19.000 -0.012 0.000 0.822 99 A HN 0.551 nan 8.150 nan 0.000 0.443 100 Q N -0.661 119.133 119.800 -0.009 0.000 2.226 100 Q HA -0.104 4.235 4.340 -0.000 0.000 0.204 100 Q C 2.146 178.132 176.000 -0.024 0.000 0.975 100 Q CA 1.385 57.180 55.803 -0.013 0.000 0.866 100 Q CB -0.459 28.276 28.738 -0.005 0.000 0.915 100 Q HN 0.676 nan 8.270 nan 0.000 0.440 101 A N -0.273 122.526 122.820 -0.035 0.000 2.206 101 A HA 0.276 4.595 4.320 -0.000 0.000 0.211 101 A C 1.452 178.996 177.584 -0.066 0.000 1.158 101 A CA 1.085 53.087 52.037 -0.058 0.000 0.761 101 A CB -0.037 18.907 19.000 -0.093 0.000 0.801 101 A HN 0.445 nan 8.150 nan 0.000 0.473 102 G N -2.313 106.454 108.800 -0.054 0.000 2.168 102 G HA2 0.188 4.148 3.960 -0.000 0.000 0.197 102 G HA3 0.188 4.148 3.960 -0.000 0.000 0.197 102 G C 0.385 175.244 174.900 -0.068 0.000 0.997 102 G CA 0.027 45.091 45.100 -0.060 0.000 0.658 102 G HN 1.508 nan 8.290 nan 0.000 0.513 103 A N 0.437 123.224 122.820 -0.054 0.000 2.561 103 A HA 0.594 4.913 4.320 -0.000 0.000 0.234 103 A C 1.574 179.130 177.584 -0.047 0.000 1.055 103 A CA 1.387 53.396 52.037 -0.048 0.000 0.756 103 A CB 0.335 19.351 19.000 0.027 0.000 0.986 103 A HN 0.997 nan 8.150 nan 0.000 0.505 104 S N 0.820 116.469 115.700 -0.085 0.000 2.470 104 S HA 0.348 4.818 4.470 -0.000 0.000 0.225 104 S C 0.920 175.499 174.600 -0.035 0.000 1.006 104 S CA 0.805 58.952 58.200 -0.088 0.000 0.934 104 S CB -0.016 63.075 63.200 -0.182 0.000 0.778 104 S HN 1.492 nan 8.310 nan 0.000 0.517 105 G N -0.621 108.175 108.800 -0.006 0.000 2.506 105 G HA2 0.534 4.494 3.960 -0.000 0.000 0.292 105 G HA3 0.534 4.494 3.960 -0.000 0.000 0.292 105 G C -2.320 172.645 174.900 0.107 0.000 1.425 105 G CA -0.686 44.441 45.100 0.044 0.000 0.788 105 G HN 0.104 nan 8.290 nan 0.000 0.490 106 Y N -0.123 120.162 120.300 -0.025 0.000 2.441 106 Y HA 0.588 5.138 4.550 -0.001 0.000 0.334 106 Y C -0.968 174.917 175.900 -0.025 0.000 1.061 106 Y CA -0.721 57.372 58.100 -0.012 0.000 1.032 106 Y CB 2.317 40.787 38.460 0.017 0.000 1.266 106 Y HN 0.503 nan 8.280 nan 0.000 0.441 107 V N 6.472 126.339 119.914 -0.080 0.000 2.588 107 V HA 0.531 4.651 4.120 -0.000 0.000 0.304 107 V C -0.673 175.402 176.094 -0.031 0.000 1.042 107 V CA -0.960 61.308 62.300 -0.053 0.000 0.877 107 V CB 1.678 33.325 31.823 -0.292 0.000 0.996 107 V HN 0.627 nan 8.190 nan 0.000 0.425 108 V N 1.891 121.885 119.914 0.134 0.000 2.539 108 V HA 0.627 4.747 4.120 -0.000 0.000 0.292 108 V C -0.143 176.069 176.094 0.196 0.000 1.045 108 V CA -0.899 61.501 62.300 0.168 0.000 0.945 108 V CB 1.086 33.031 31.823 0.203 0.000 0.993 108 V HN 0.830 nan 8.190 nan 0.000 0.464 109 K N 4.714 125.234 120.400 0.200 0.000 2.174 109 K HA 0.511 4.831 4.320 -0.000 0.000 0.275 109 K C -2.259 174.424 176.600 0.139 0.000 1.015 109 K CA -1.388 55.053 56.287 0.256 0.000 0.933 109 K CB 0.922 33.550 32.500 0.213 0.000 1.025 109 K HN 0.736 nan 8.250 nan 0.000 0.463 110 P HA 0.170 nan 4.420 nan 0.000 0.277 110 P C -1.077 176.310 177.300 0.146 0.000 1.240 110 P CA -0.326 62.809 63.100 0.058 0.000 0.798 110 P CB 0.431 32.112 31.700 -0.031 0.000 0.979 111 F N -1.624 118.333 119.950 0.012 0.000 2.603 111 F HA 0.669 5.196 4.527 -0.000 0.000 0.317 111 F C -0.069 175.736 175.800 0.009 0.000 1.066 111 F CA -1.000 57.009 58.000 0.015 0.000 0.941 111 F CB 1.114 40.125 39.000 0.018 0.000 1.291 111 F HN 0.379 nan 8.300 nan 0.000 0.472 112 T N -0.994 113.630 114.554 0.116 0.000 2.927 112 T HA 0.615 4.965 4.350 -0.000 0.000 0.281 112 T C 1.013 175.785 174.700 0.120 0.000 0.998 112 T CA -0.228 61.880 62.100 0.014 0.000 1.019 112 T CB 1.485 70.375 68.868 0.037 0.000 1.061 112 T HN 1.085 nan 8.240 nan 0.000 0.518 113 A N 1.249 124.093 122.820 0.041 0.000 1.883 113 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 113 A C 2.651 180.298 177.584 0.105 0.000 1.186 113 A CA 2.155 54.241 52.037 0.082 0.000 0.624 113 A CB -1.638 17.380 19.000 0.029 0.000 0.822 113 A HN 1.307 nan 8.150 nan 0.000 0.444 114 A N -0.984 121.882 122.820 0.077 0.000 1.892 114 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 114 A C 2.329 179.964 177.584 0.084 0.000 1.188 114 A CA 2.550 54.629 52.037 0.069 0.000 0.631 114 A CB -1.499 17.532 19.000 0.052 0.000 0.822 114 A HN 0.459 nan 8.150 nan 0.000 0.447 115 T N 0.025 114.647 114.554 0.115 0.000 2.684 115 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 115 T C 1.835 176.586 174.700 0.086 0.000 1.036 115 T CA 1.610 63.778 62.100 0.113 0.000 1.148 115 T CB -0.434 68.534 68.868 0.167 0.000 0.863 115 T HN 0.330 nan 8.240 nan 0.000 0.436 116 L N 1.345 122.652 121.223 0.141 0.000 2.012 116 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 116 L C 2.480 179.352 176.870 0.003 0.000 1.073 116 L CA 2.035 56.900 54.840 0.042 0.000 0.748 116 L CB -0.669 41.479 42.059 0.148 0.000 0.891 116 L HN 0.325 nan 8.230 nan 0.000 0.431 117 E N -0.672 119.554 120.200 0.044 0.000 2.077 117 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 117 E C 1.924 178.537 176.600 0.022 0.000 0.989 117 E CA 1.531 57.955 56.400 0.040 0.000 0.800 117 E CB -0.120 29.620 29.700 0.067 0.000 0.746 117 E HN 0.682 nan 8.360 nan 0.000 0.452 118 E N 0.405 120.620 120.200 0.026 0.000 2.031 118 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 118 E C 2.206 178.797 176.600 -0.016 0.000 0.994 118 E CA 0.974 57.386 56.400 0.020 0.000 0.800 118 E CB -0.006 29.713 29.700 0.030 0.000 0.752 118 E HN 0.087 nan 8.360 nan 0.000 0.447 119 K N 0.650 121.032 120.400 -0.029 0.000 2.034 119 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 119 K C 2.210 178.734 176.600 -0.126 0.000 1.051 119 K CA 1.085 57.339 56.287 -0.055 0.000 0.931 119 K CB -0.608 31.855 32.500 -0.063 0.000 0.715 119 K HN 0.071 nan 8.250 nan 0.000 0.446 120 L N 2.092 123.187 121.223 -0.213 0.000 2.017 120 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 120 L C 2.036 178.463 176.870 -0.738 0.000 1.073 120 L CA 1.586 56.106 54.840 -0.532 0.000 0.745 120 L CB -0.924 40.808 42.059 -0.545 0.000 0.894 120 L HN 0.238 nan 8.230 nan 0.000 0.432 121 N N -0.277 118.251 118.700 -0.287 0.000 2.166 121 N HA -0.233 4.507 4.740 -0.000 0.000 0.186 121 N C 1.882 177.389 175.510 -0.005 0.000 1.019 121 N CA 1.106 54.145 53.050 -0.018 0.000 0.856 121 N CB -0.149 38.413 38.487 0.124 0.000 0.993 121 N HN 0.386 nan 8.380 nan 0.000 0.426 122 K N 1.003 121.382 120.400 -0.035 0.000 2.209 122 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 122 K C 1.912 178.515 176.600 0.005 0.000 1.048 122 K CA 0.737 57.027 56.287 0.004 0.000 0.940 122 K CB 0.066 32.567 32.500 0.001 0.000 0.729 122 K HN 0.138 nan 8.250 nan 0.000 0.451 123 I N -0.132 120.404 120.570 -0.057 0.000 2.339 123 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 123 I C 1.608 177.789 176.117 0.106 0.000 1.096 123 I CA 0.456 61.752 61.300 -0.006 0.000 1.408 123 I CB -0.222 37.783 38.000 0.008 0.000 1.092 123 I HN 0.022 nan 8.210 nan 0.000 0.423 124 F N 1.570 121.615 119.950 0.159 0.000 2.126 124 F HA -0.234 4.293 4.527 -0.001 0.000 0.299 124 F C 2.540 178.395 175.800 0.091 0.000 1.096 124 F CA 1.478 59.559 58.000 0.134 0.000 1.255 124 F CB -1.124 37.952 39.000 0.128 0.000 0.997 124 F HN 0.068 nan 8.300 nan 0.000 0.479 125 E N 1.022 121.381 120.200 0.265 0.000 2.021 125 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 125 E C 2.162 178.832 176.600 0.117 0.000 1.015 125 E CA 1.835 58.333 56.400 0.162 0.000 0.824 125 E CB -0.391 29.379 29.700 0.117 0.000 0.762 125 E HN 0.254 nan 8.360 nan 0.000 0.454 126 K N -0.474 119.981 120.400 0.091 0.000 2.360 126 K HA -0.080 4.240 4.320 -0.000 0.000 0.201 126 K C 1.153 177.790 176.600 0.062 0.000 1.046 126 K CA 0.987 57.311 56.287 0.062 0.000 0.940 126 K CB -0.047 32.477 32.500 0.040 0.000 0.748 126 K HN 0.226 nan 8.250 nan 0.000 0.465 127 L N -0.244 121.035 121.223 0.092 0.000 2.857 127 L HA 0.242 4.582 4.340 -0.000 0.000 0.249 127 L C 0.498 177.421 176.870 0.087 0.000 1.172 127 L CA -0.039 54.849 54.840 0.080 0.000 0.980 127 L CB 0.699 42.810 42.059 0.087 0.000 1.299 127 L HN 0.264 nan 8.230 nan 0.000 0.535 128 G N 1.548 110.406 108.800 0.096 0.000 2.372 128 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.297 128 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.297 128 G C -0.056 174.891 174.900 0.079 0.000 1.005 128 G CA 0.491 45.639 45.100 0.079 0.000 1.173 128 G HN 0.296 nan 8.290 nan 0.000 0.511 129 M N 0.000 119.669 119.600 0.115 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 129 M CA 0.000 55.339 55.300 0.065 0.000 0.988 129 M CB 0.000 32.685 32.600 0.142 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411