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 1mjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VNRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVIRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAKNK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.205 63.200 0.009 0.000 0.593 2 L N 0.874 122.091 121.223 -0.011 0.000 2.265 2 L HA 0.065 4.405 4.340 -0.000 0.000 0.215 2 L C 2.071 178.937 176.870 -0.007 0.000 1.117 2 L CA 0.876 55.705 54.840 -0.019 0.000 0.782 2 L CB -0.732 41.331 42.059 0.008 0.000 0.914 2 L HN 0.569 nan 8.230 nan 0.000 0.441 3 L N -0.659 120.570 121.223 0.009 0.000 2.275 3 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 3 L C 1.299 178.171 176.870 0.004 0.000 1.119 3 L CA 1.186 56.030 54.840 0.008 0.000 0.790 3 L CB -0.500 41.575 42.059 0.027 0.000 0.919 3 L HN 0.399 nan 8.230 nan 0.000 0.443 4 N N -1.184 117.530 118.700 0.023 0.000 2.336 4 N HA 0.071 4.811 4.740 -0.000 0.000 0.189 4 N C 0.032 175.576 175.510 0.058 0.000 1.113 4 N CA -0.254 52.841 53.050 0.075 0.000 0.858 4 N CB 0.504 39.025 38.487 0.056 0.000 0.970 4 N HN -0.028 nan 8.380 nan 0.000 0.471 5 V N 2.485 122.378 119.914 -0.035 0.000 2.740 5 V HA 0.101 4.221 4.120 -0.000 0.000 0.303 5 V C -1.825 174.295 176.094 0.043 0.000 1.054 5 V CA -1.311 60.954 62.300 -0.059 0.000 1.106 5 V CB 0.704 32.437 31.823 -0.150 0.000 0.957 5 V HN 0.040 nan 8.190 nan 0.000 0.486 6 P HA 0.168 nan 4.420 nan 0.000 0.272 6 P C 0.375 177.867 177.300 0.320 0.000 1.230 6 P CA -0.103 63.187 63.100 0.316 0.000 0.788 6 P CB 0.668 32.559 31.700 0.318 0.000 0.949 7 A N 1.582 124.597 122.820 0.325 0.000 1.969 7 A HA 0.302 4.622 4.320 -0.000 0.000 0.218 7 A C 1.053 178.666 177.584 0.048 0.000 1.169 7 A CA 1.886 54.042 52.037 0.198 0.000 0.635 7 A CB -1.104 18.015 19.000 0.199 0.000 0.810 7 A HN 0.702 nan 8.150 nan 0.000 0.445 8 G N -2.662 106.120 108.800 -0.029 0.000 2.411 8 G HA2 0.381 4.341 3.960 -0.000 0.000 0.295 8 G HA3 0.381 4.341 3.960 -0.000 0.000 0.295 8 G C 0.031 174.764 174.900 -0.278 0.000 1.542 8 G CA -0.093 44.812 45.100 -0.325 0.000 0.814 8 G HN -0.027 nan 8.290 nan 0.000 0.557 9 K N -0.933 119.214 120.400 -0.422 0.000 2.057 9 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 9 K C 0.052 176.559 176.600 -0.155 0.000 1.049 9 K CA 1.646 57.801 56.287 -0.220 0.000 0.931 9 K CB 0.160 32.519 32.500 -0.236 0.000 0.714 9 K HN 0.402 nan 8.250 nan 0.000 0.440 10 D N -0.133 120.159 120.400 -0.179 0.000 2.527 10 D HA 0.164 4.804 4.640 -0.000 0.000 0.242 10 D C -1.187 175.019 176.300 -0.157 0.000 1.285 10 D CA -0.181 53.738 54.000 -0.136 0.000 0.886 10 D CB 0.213 40.959 40.800 -0.089 0.000 1.402 10 D HN -0.106 nan 8.370 nan 0.000 0.528 11 L N 3.030 124.123 121.223 -0.216 0.000 2.490 11 L HA 0.279 4.619 4.340 -0.000 0.000 0.274 11 L C -0.956 175.815 176.870 -0.164 0.000 1.201 11 L CA -0.557 54.143 54.840 -0.234 0.000 0.869 11 L CB 0.742 42.552 42.059 -0.415 0.000 1.123 11 L HN 0.365 nan 8.230 nan 0.000 0.484 12 P HA 0.094 nan 4.420 nan 0.000 0.282 12 P C 0.424 177.674 177.300 -0.084 0.000 1.327 12 P CA 0.075 63.111 63.100 -0.107 0.000 0.949 12 P CB 0.642 32.301 31.700 -0.067 0.000 1.445 13 E N 0.486 120.640 120.200 -0.076 0.000 2.208 13 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 13 E C 0.201 176.768 176.600 -0.054 0.000 0.988 13 E CA 1.014 57.379 56.400 -0.058 0.000 0.828 13 E CB 0.050 29.722 29.700 -0.046 0.000 0.763 13 E HN 0.260 nan 8.360 nan 0.000 0.478 14 D N 0.437 120.792 120.400 -0.076 0.000 2.473 14 D HA 0.270 4.910 4.640 -0.000 0.000 0.253 14 D C -0.652 175.526 176.300 -0.204 0.000 1.233 14 D CA -0.469 53.486 54.000 -0.076 0.000 0.908 14 D CB 0.500 41.270 40.800 -0.050 0.000 1.170 14 D HN -0.023 nan 8.370 nan 0.000 0.558 15 I N -0.738 119.707 120.570 -0.207 0.000 2.957 15 I HA 0.623 4.793 4.170 -0.000 0.000 0.310 15 I C -1.139 174.784 176.117 -0.325 0.000 1.063 15 I CA -1.018 60.130 61.300 -0.252 0.000 1.033 15 I CB 1.768 39.694 38.000 -0.122 0.000 1.230 15 I HN 0.005 nan 8.210 nan 0.000 0.447 16 Y N 2.203 122.464 120.300 -0.065 0.000 2.387 16 Y HA 0.673 5.223 4.550 -0.000 0.000 0.336 16 Y C -0.061 175.763 175.900 -0.126 0.000 1.067 16 Y CA -1.083 56.963 58.100 -0.089 0.000 1.114 16 Y CB 1.988 40.392 38.460 -0.093 0.000 1.208 16 Y HN 0.261 nan 8.280 nan 0.000 0.458 17 V N 3.766 123.698 119.914 0.030 0.000 2.495 17 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 17 V C -0.607 175.358 176.094 -0.215 0.000 1.031 17 V CA -1.104 61.122 62.300 -0.125 0.000 0.871 17 V CB 1.842 33.604 31.823 -0.101 0.000 0.988 17 V HN 0.494 nan 8.190 nan 0.000 0.432 18 V N 6.060 125.710 119.914 -0.439 0.000 2.408 18 V HA 0.295 4.415 4.120 -0.000 0.000 0.267 18 V C 0.181 176.061 176.094 -0.356 0.000 1.047 18 V CA -0.323 61.682 62.300 -0.491 0.000 0.937 18 V CB 1.011 32.305 31.823 -0.881 0.000 0.999 18 V HN 0.526 nan 8.190 nan 0.000 0.472 19 I N 5.023 125.482 120.570 -0.184 0.000 2.371 19 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 19 I C 1.135 177.234 176.117 -0.031 0.000 1.028 19 I CA 0.323 61.565 61.300 -0.096 0.000 1.345 19 I CB 1.128 39.093 38.000 -0.060 0.000 1.407 19 I HN 0.743 nan 8.210 nan 0.000 0.501 20 E N 5.343 125.563 120.200 0.034 0.000 2.206 20 E HA 0.289 4.639 4.350 -0.000 0.000 0.195 20 E C -0.120 176.561 176.600 0.135 0.000 0.935 20 E CA 0.538 57.009 56.400 0.119 0.000 0.875 20 E CB 0.764 30.597 29.700 0.221 0.000 0.841 20 E HN 0.467 nan 8.360 nan 0.000 0.477 21 I N 2.491 123.117 120.570 0.094 0.000 2.468 21 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 21 I C -2.621 173.498 176.117 0.003 0.000 1.039 21 I CA -2.729 58.590 61.300 0.031 0.000 1.074 21 I CB 2.003 39.849 38.000 -0.257 0.000 1.228 21 I HN -0.214 nan 8.210 nan 0.000 0.436 22 P HA 0.132 nan 4.420 nan 0.000 0.272 22 P C -0.373 176.971 177.300 0.073 0.000 1.230 22 P CA -0.316 62.817 63.100 0.055 0.000 0.788 22 P CB 0.611 32.350 31.700 0.065 0.000 0.949 23 A N 2.092 124.960 122.820 0.080 0.000 2.445 23 A HA 0.155 4.475 4.320 -0.000 0.000 0.242 23 A C 0.755 178.389 177.584 0.083 0.000 1.075 23 A CA 0.188 52.292 52.037 0.112 0.000 0.777 23 A CB -1.359 17.697 19.000 0.093 0.000 1.013 23 A HN 0.750 nan 8.150 nan 0.000 0.493 24 N N -1.835 116.933 118.700 0.113 0.000 2.747 24 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 24 N C -0.028 175.415 175.510 -0.110 0.000 1.107 24 N CA 0.815 53.746 53.050 -0.199 0.000 0.707 24 N CB -1.094 37.255 38.487 -0.231 0.000 1.054 24 N HN 1.165 nan 8.380 nan 0.000 0.555 25 A N -0.661 122.197 122.820 0.062 0.000 2.263 25 A HA 0.559 4.879 4.320 -0.000 0.000 0.318 25 A C 0.067 177.722 177.584 0.119 0.000 1.111 25 A CA -0.498 51.587 52.037 0.082 0.000 0.901 25 A CB 0.502 19.580 19.000 0.130 0.000 1.280 25 A HN 0.262 nan 8.150 nan 0.000 0.503 26 D N 0.509 120.980 120.400 0.119 0.000 2.390 26 D HA 0.230 4.870 4.640 -0.000 0.000 0.236 26 D C -2.075 174.325 176.300 0.167 0.000 1.189 26 D CA -0.470 53.613 54.000 0.138 0.000 0.887 26 D CB 0.073 40.953 40.800 0.133 0.000 1.198 26 D HN 0.145 nan 8.370 nan 0.000 0.444 27 P HA 0.200 nan 4.420 nan 0.000 0.225 27 P C -0.466 176.911 177.300 0.129 0.000 1.768 27 P CA 0.119 63.337 63.100 0.197 0.000 0.943 27 P CB -0.439 31.381 31.700 0.201 0.000 1.936 28 I N 0.598 121.176 120.570 0.013 0.000 2.362 28 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 28 I C 0.790 176.709 176.117 -0.330 0.000 0.994 28 I CA -0.824 60.296 61.300 -0.301 0.000 1.158 28 I CB 1.783 39.472 38.000 -0.518 0.000 1.315 28 I HN -0.253 nan 8.210 nan 0.000 0.451 29 K N 6.725 126.950 120.400 -0.291 0.000 2.250 29 K HA 0.259 4.579 4.320 -0.000 0.000 0.285 29 K C -1.141 175.340 176.600 -0.198 0.000 1.097 29 K CA -0.301 55.912 56.287 -0.122 0.000 0.913 29 K CB 0.242 32.743 32.500 0.002 0.000 1.179 29 K HN 0.331 nan 8.250 nan 0.000 0.462 30 Y N 1.747 122.054 120.300 0.012 0.000 2.307 30 Y HA 0.143 4.693 4.550 -0.000 0.000 0.324 30 Y C 0.943 176.895 175.900 0.086 0.000 1.238 30 Y CA -0.330 57.792 58.100 0.037 0.000 1.280 30 Y CB 0.962 39.443 38.460 0.035 0.000 1.248 30 Y HN 0.501 nan 8.280 nan 0.000 0.508 31 E N 1.316 121.684 120.200 0.281 0.000 2.383 31 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 31 E C -1.644 175.059 176.600 0.171 0.000 0.918 31 E CA -0.962 55.554 56.400 0.193 0.000 0.764 31 E CB 1.697 31.463 29.700 0.110 0.000 1.252 31 E HN 0.296 nan 8.360 nan 0.000 0.449 32 I N 2.302 122.945 120.570 0.122 0.000 2.452 32 I HA 0.068 4.238 4.170 -0.000 0.000 0.287 32 I C 0.164 176.243 176.117 -0.064 0.000 1.079 32 I CA -0.096 61.257 61.300 0.088 0.000 1.387 32 I CB -0.095 38.011 38.000 0.178 0.000 1.404 32 I HN 0.736 nan 8.210 nan 0.000 0.522 33 D N 6.568 126.897 120.400 -0.119 0.000 2.401 33 D HA 0.029 4.669 4.640 -0.000 0.000 0.254 33 D C 1.026 177.212 176.300 -0.190 0.000 1.192 33 D CA -0.012 53.786 54.000 -0.337 0.000 0.885 33 D CB 0.949 41.346 40.800 -0.672 0.000 1.147 33 D HN 0.265 nan 8.370 nan 0.000 0.478 34 K N 2.959 123.244 120.400 -0.193 0.000 2.366 34 K HA -0.050 4.270 4.320 -0.000 0.000 0.198 34 K C 1.225 177.772 176.600 -0.087 0.000 1.044 34 K CA 0.567 56.778 56.287 -0.127 0.000 0.973 34 K CB 0.220 32.640 32.500 -0.134 0.000 0.767 34 K HN 0.619 nan 8.250 nan 0.000 0.475 35 E N 0.598 120.734 120.200 -0.106 0.000 2.051 35 E HA -0.084 4.266 4.350 -0.000 0.000 0.189 35 E C 1.894 178.478 176.600 -0.026 0.000 0.979 35 E CA 1.433 57.797 56.400 -0.061 0.000 0.803 35 E CB 0.222 29.881 29.700 -0.067 0.000 0.761 35 E HN 0.257 nan 8.360 nan 0.000 0.451 36 S N -1.221 114.469 115.700 -0.017 0.000 2.470 36 S HA 0.160 4.630 4.470 -0.000 0.000 0.222 36 S C 1.722 176.350 174.600 0.047 0.000 1.024 36 S CA 0.383 58.610 58.200 0.045 0.000 0.931 36 S CB 0.707 63.987 63.200 0.134 0.000 0.791 36 S HN 0.389 nan 8.310 nan 0.000 0.513 37 G N 1.284 110.101 108.800 0.029 0.000 2.162 37 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.260 37 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.260 37 G C 0.190 175.140 174.900 0.084 0.000 0.976 37 G CA 0.095 45.224 45.100 0.048 0.000 0.655 37 G HN 1.181 nan 8.290 nan 0.000 0.533 38 A N -0.560 122.348 122.820 0.146 0.000 2.279 38 A HA 0.809 5.129 4.320 -0.000 0.000 0.303 38 A C 0.214 177.960 177.584 0.270 0.000 1.108 38 A CA -0.483 51.670 52.037 0.193 0.000 0.830 38 A CB 1.035 20.201 19.000 0.277 0.000 1.106 38 A HN 1.208 nan 8.150 nan 0.000 0.493 39 L N 1.727 123.051 121.223 0.169 0.000 2.433 39 L HA 0.376 4.716 4.340 -0.000 0.000 0.275 39 L C -1.125 175.920 176.870 0.293 0.000 1.128 39 L CA 0.559 55.503 54.840 0.173 0.000 0.875 39 L CB -0.758 41.277 42.059 -0.041 0.000 1.171 39 L HN 0.501 nan 8.230 nan 0.000 0.463 40 F N 3.825 123.837 119.950 0.103 0.000 2.425 40 F HA 0.401 4.928 4.527 -0.000 0.000 0.331 40 F C 0.176 176.080 175.800 0.173 0.000 1.085 40 F CA -0.670 57.397 58.000 0.111 0.000 1.028 40 F CB 1.506 40.542 39.000 0.059 0.000 1.177 40 F HN 0.009 nan 8.300 nan 0.000 0.487 41 V N 4.510 124.539 119.914 0.193 0.000 2.427 41 V HA 0.030 4.150 4.120 -0.000 0.000 0.268 41 V C 1.006 177.099 176.094 -0.001 0.000 1.046 41 V CA -0.157 62.126 62.300 -0.029 0.000 0.970 41 V CB 0.625 32.317 31.823 -0.218 0.000 1.001 41 V HN 0.851 nan 8.190 nan 0.000 0.476 42 N N 5.697 124.380 118.700 -0.030 0.000 2.251 42 N HA 0.047 4.787 4.740 -0.000 0.000 0.181 42 N C 0.623 176.093 175.510 -0.066 0.000 1.019 42 N CA 0.645 53.698 53.050 0.005 0.000 0.862 42 N CB 0.546 39.055 38.487 0.036 0.000 0.992 42 N HN 0.836 nan 8.380 nan 0.000 0.429 43 R N -1.719 118.670 120.500 -0.184 0.000 2.741 43 R HA 0.251 4.591 4.340 -0.000 0.000 0.276 43 R C -1.700 174.370 176.300 -0.384 0.000 1.028 43 R CA -0.737 55.250 56.100 -0.188 0.000 0.865 43 R CB 0.095 30.380 30.300 -0.025 0.000 1.268 43 R HN -0.187 nan 8.270 nan 0.000 0.475 44 F N 1.753 121.695 119.950 -0.013 0.000 2.405 44 F HA 0.431 4.958 4.527 -0.000 0.000 0.355 44 F C 0.931 176.739 175.800 0.013 0.000 1.121 44 F CA -0.771 57.222 58.000 -0.011 0.000 1.112 44 F CB 1.459 40.454 39.000 -0.008 0.000 1.126 44 F HN 0.190 nan 8.300 nan 0.000 0.481 45 M N 2.301 121.996 119.600 0.158 0.000 2.249 45 M HA 0.050 4.530 4.480 -0.000 0.000 0.340 45 M C 1.111 177.480 176.300 0.115 0.000 1.166 45 M CA 0.282 55.657 55.300 0.125 0.000 1.115 45 M CB 0.669 33.364 32.600 0.158 0.000 1.606 45 M HN 0.759 nan 8.290 nan 0.000 0.448 46 S N -0.933 114.803 115.700 0.061 0.000 2.511 46 S HA 0.054 4.524 4.470 -0.000 0.000 0.214 46 S C 0.733 175.352 174.600 0.033 0.000 0.997 46 S CA -0.128 58.099 58.200 0.046 0.000 0.908 46 S CB -0.416 62.796 63.200 0.019 0.000 0.803 46 S HN 0.816 nan 8.310 nan 0.000 0.504 47 T N 0.082 114.652 114.554 0.027 0.000 2.918 47 T HA 0.727 5.077 4.350 -0.000 0.000 0.283 47 T C 0.150 174.891 174.700 0.067 0.000 1.001 47 T CA -0.444 61.672 62.100 0.028 0.000 1.041 47 T CB 1.499 70.365 68.868 -0.004 0.000 1.028 47 T HN 0.239 nan 8.240 nan 0.000 0.511 48 A N 2.900 125.761 122.820 0.068 0.000 3.091 48 A HA 0.559 4.879 4.320 -0.000 0.000 0.264 48 A C 0.192 177.849 177.584 0.122 0.000 1.673 48 A CA -0.669 51.429 52.037 0.101 0.000 1.362 48 A CB -1.060 17.989 19.000 0.083 0.000 1.137 48 A HN 0.829 nan 8.150 nan 0.000 0.617 49 M N 0.583 120.269 119.600 0.142 0.000 2.690 49 M HA 0.749 5.229 4.480 -0.000 0.000 0.302 49 M C -0.846 175.591 176.300 0.228 0.000 1.234 49 M CA -0.724 54.651 55.300 0.125 0.000 0.853 49 M CB 2.282 34.944 32.600 0.103 0.000 1.748 49 M HN 0.543 nan 8.290 nan 0.000 0.469 50 F N -1.210 118.829 119.950 0.148 0.000 2.599 50 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 50 F C -1.489 174.140 175.800 -0.284 0.000 1.076 50 F CA -1.424 56.608 58.000 0.052 0.000 0.937 50 F CB 0.503 39.536 39.000 0.055 0.000 1.282 50 F HN 0.355 nan 8.300 nan 0.000 0.460 51 Y N 2.465 122.579 120.300 -0.309 0.000 2.620 51 Y HA 0.236 4.786 4.550 0.000 0.000 0.330 51 Y C -1.595 174.116 175.900 -0.314 0.000 1.186 51 Y CA -1.065 56.566 58.100 -0.781 0.000 1.467 51 Y CB 0.394 38.592 38.460 -0.438 0.000 1.262 51 Y HN 0.430 nan 8.280 nan 0.000 0.550 52 P HA 0.026 nan 4.420 nan 0.000 0.236 52 P C -0.392 176.953 177.300 0.075 0.000 1.177 52 P CA 0.789 63.870 63.100 -0.032 0.000 0.773 52 P CB 0.380 32.018 31.700 -0.103 0.000 0.878 53 C N -1.458 117.889 119.300 0.079 0.000 3.285 53 C HA 0.357 4.817 4.460 -0.000 0.000 0.320 53 C C 0.011 175.076 174.990 0.125 0.000 1.411 53 C CA -1.007 58.075 59.018 0.107 0.000 1.429 53 C CB 1.352 29.168 27.740 0.128 0.000 1.812 53 C HN 0.083 nan 8.230 nan 0.000 0.454 54 N N 0.556 119.311 118.700 0.092 0.000 2.453 54 N HA 0.228 4.968 4.740 -0.000 0.000 0.253 54 N C -1.212 174.379 175.510 0.135 0.000 1.252 54 N CA 0.285 53.382 53.050 0.079 0.000 0.917 54 N CB 0.542 39.052 38.487 0.038 0.000 1.117 54 N HN 0.746 nan 8.380 nan 0.000 0.442 55 Y N -0.812 119.446 120.300 -0.070 0.000 2.442 55 Y HA 0.570 5.120 4.550 -0.000 0.000 0.344 55 Y C 0.022 175.908 175.900 -0.024 0.000 0.976 55 Y CA -0.335 57.738 58.100 -0.044 0.000 1.040 55 Y CB 1.304 39.647 38.460 -0.196 0.000 1.228 55 Y HN 0.658 nan 8.280 nan 0.000 0.451 56 G N 3.081 111.563 108.800 -0.530 0.000 2.619 56 G HA2 0.362 4.322 3.960 -0.000 0.000 0.146 56 G HA3 0.362 4.322 3.960 -0.000 0.000 0.146 56 G C -2.002 172.719 174.900 -0.298 0.000 1.192 56 G CA -0.045 44.838 45.100 -0.361 0.000 1.063 56 G HN 0.964 nan 8.290 nan 0.000 0.538 57 Y N -1.177 118.989 120.300 -0.223 0.000 2.625 57 Y HA 0.817 5.367 4.550 -0.000 0.000 0.338 57 Y C -1.127 174.723 175.900 -0.083 0.000 1.123 57 Y CA -1.666 56.339 58.100 -0.159 0.000 1.046 57 Y CB 1.120 39.503 38.460 -0.127 0.000 1.299 57 Y HN 0.506 nan 8.280 nan 0.000 0.464 58 I N 3.028 123.638 120.570 0.067 0.000 2.336 58 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 58 I C -0.279 175.933 176.117 0.158 0.000 0.991 58 I CA -0.615 60.700 61.300 0.024 0.000 1.227 58 I CB 1.178 39.216 38.000 0.063 0.000 1.366 58 I HN 0.639 nan 8.210 nan 0.000 0.466 59 N N 4.604 123.344 118.700 0.066 0.000 2.467 59 N HA 0.093 4.833 4.740 -0.000 0.000 0.262 59 N C 0.262 175.818 175.510 0.076 0.000 1.234 59 N CA 0.386 53.478 53.050 0.070 0.000 0.952 59 N CB 0.300 38.672 38.487 -0.191 0.000 1.158 59 N HN 0.523 nan 8.380 nan 0.000 0.463 60 H N -1.972 117.201 119.070 0.172 0.000 2.862 60 H HA -0.145 4.411 4.556 -0.000 0.000 0.290 60 H C -0.480 174.922 175.328 0.122 0.000 1.211 60 H CA 1.186 57.304 56.048 0.117 0.000 1.140 60 H CB -2.482 27.371 29.762 0.153 0.000 1.341 60 H HN 0.629 nan 8.280 nan 0.000 0.392 61 T N -2.120 112.554 114.554 0.200 0.000 2.893 61 T HA 0.637 4.987 4.350 -0.000 0.000 0.291 61 T C -0.286 174.460 174.700 0.077 0.000 1.028 61 T CA -1.116 61.080 62.100 0.160 0.000 0.995 61 T CB 3.039 72.016 68.868 0.182 0.000 1.051 61 T HN 0.120 nan 8.240 nan 0.000 0.470 62 L N 2.758 124.007 121.223 0.044 0.000 2.441 62 L HA 0.664 5.004 4.340 -0.000 0.000 0.270 62 L C 0.183 177.061 176.870 0.014 0.000 0.973 62 L CA -0.122 54.725 54.840 0.013 0.000 0.842 62 L CB 1.902 43.956 42.059 -0.009 0.000 1.239 62 L HN 1.106 nan 8.230 nan 0.000 0.406 63 S N 4.235 119.940 115.700 0.009 0.000 2.713 63 S HA 0.462 4.932 4.470 -0.000 0.000 0.277 63 S C 1.103 175.699 174.600 -0.007 0.000 1.168 63 S CA -0.597 57.606 58.200 0.005 0.000 0.994 63 S CB 0.797 64.000 63.200 0.005 0.000 1.054 63 S HN 0.662 nan 8.310 nan 0.000 0.555 64 L N 0.586 121.803 121.223 -0.010 0.000 2.179 64 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 64 L C 2.025 178.883 176.870 -0.020 0.000 1.096 64 L CA 1.362 56.193 54.840 -0.014 0.000 0.779 64 L CB -0.797 41.253 42.059 -0.014 0.000 0.922 64 L HN 0.889 nan 8.230 nan 0.000 0.443 65 D N 0.129 120.515 120.400 -0.024 0.000 2.411 65 D HA -0.102 4.538 4.640 -0.000 0.000 0.226 65 D C 1.483 177.766 176.300 -0.028 0.000 0.988 65 D CA 0.966 54.949 54.000 -0.028 0.000 0.938 65 D CB -0.224 40.558 40.800 -0.030 0.000 0.883 65 D HN 0.327 nan 8.370 nan 0.000 0.525 66 G N -1.023 107.761 108.800 -0.026 0.000 2.175 66 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 66 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 66 G C -0.212 174.664 174.900 -0.040 0.000 0.982 66 G CA 0.254 45.335 45.100 -0.032 0.000 0.641 66 G HN 0.482 nan 8.290 nan 0.000 0.527 67 D N 0.634 121.011 120.400 -0.038 0.000 2.423 67 D HA 0.552 5.192 4.640 -0.000 0.000 0.235 67 D C -2.407 173.868 176.300 -0.042 0.000 1.011 67 D CA -1.362 52.604 54.000 -0.057 0.000 0.963 67 D CB 2.215 42.987 40.800 -0.047 0.000 1.349 67 D HN 0.008 nan 8.370 nan 0.000 0.508 68 P HA 0.034 nan 4.420 nan 0.000 0.272 68 P C -0.068 177.252 177.300 0.034 0.000 1.230 68 P CA -0.366 62.732 63.100 -0.003 0.000 0.788 68 P CB 0.551 32.248 31.700 -0.005 0.000 0.949 69 V N 2.643 122.597 119.914 0.068 0.000 2.540 69 V HA -0.021 4.099 4.120 -0.000 0.000 0.297 69 V C 0.686 176.806 176.094 0.044 0.000 1.024 69 V CA 0.490 62.820 62.300 0.050 0.000 1.105 69 V CB -0.482 31.373 31.823 0.054 0.000 0.938 69 V HN 0.641 nan 8.190 nan 0.000 0.482 70 D N 4.761 125.166 120.400 0.009 0.000 2.193 70 D HA 0.580 5.220 4.640 -0.000 0.000 0.249 70 D C -0.612 175.642 176.300 -0.078 0.000 1.034 70 D CA -0.530 53.423 54.000 -0.078 0.000 0.902 70 D CB 1.854 42.596 40.800 -0.097 0.000 1.182 70 D HN 0.216 nan 8.370 nan 0.000 0.436 71 V N 0.942 120.751 119.914 -0.175 0.000 2.709 71 V HA 0.349 4.469 4.120 -0.000 0.000 0.308 71 V C -0.279 175.800 176.094 -0.025 0.000 1.062 71 V CA -0.929 61.331 62.300 -0.067 0.000 0.901 71 V CB 1.629 33.413 31.823 -0.065 0.000 1.003 71 V HN 0.495 nan 8.190 nan 0.000 0.425 72 L N 4.337 125.631 121.223 0.118 0.000 2.282 72 L HA 0.691 5.031 4.340 -0.000 0.000 0.288 72 L C -0.689 176.236 176.870 0.092 0.000 1.033 72 L CA -0.539 54.417 54.840 0.194 0.000 0.807 72 L CB 1.759 44.002 42.059 0.306 0.000 1.209 72 L HN 0.423 nan 8.230 nan 0.000 0.423 73 V N 4.490 124.435 119.914 0.052 0.000 2.419 73 V HA 0.357 4.477 4.120 -0.000 0.000 0.287 73 V C -2.229 173.847 176.094 -0.030 0.000 1.017 73 V CA -1.571 60.715 62.300 -0.023 0.000 0.844 73 V CB 1.596 33.390 31.823 -0.048 0.000 1.011 73 V HN 0.561 nan 8.190 nan 0.000 0.429 74 P HA 0.380 nan 4.420 nan 0.000 0.276 74 P C -0.335 176.881 177.300 -0.140 0.000 1.230 74 P CA 0.211 63.281 63.100 -0.051 0.000 0.776 74 P CB 1.259 32.957 31.700 -0.003 0.000 0.888 75 T N -0.580 113.970 114.554 -0.007 0.000 2.883 75 T HA 0.513 4.863 4.350 -0.000 0.000 0.296 75 T C -2.058 172.695 174.700 0.088 0.000 1.117 75 T CA -1.711 60.419 62.100 0.050 0.000 1.006 75 T CB 0.820 69.716 68.868 0.046 0.000 1.191 75 T HN 0.066 nan 8.240 nan 0.000 0.508 76 P HA 0.127 nan 4.420 nan 0.000 0.219 76 P C -0.612 176.367 177.300 -0.536 0.000 1.150 76 P CA 0.986 63.978 63.100 -0.180 0.000 0.814 76 P CB -0.085 31.554 31.700 -0.102 0.000 0.787 77 Y N -1.754 118.586 120.300 0.067 0.000 2.524 77 Y HA 0.435 4.985 4.550 -0.000 0.000 0.347 77 Y C -2.315 173.605 175.900 0.033 0.000 1.005 77 Y CA -2.992 55.132 58.100 0.040 0.000 1.025 77 Y CB 0.864 39.343 38.460 0.030 0.000 1.275 77 Y HN -0.281 nan 8.280 nan 0.000 0.460 78 P HA 0.168 nan 4.420 nan 0.000 0.269 78 P C -0.641 176.713 177.300 0.091 0.000 1.209 78 P CA 0.082 63.240 63.100 0.097 0.000 0.776 78 P CB 0.691 32.436 31.700 0.074 0.000 0.876 79 L N 1.215 122.473 121.223 0.058 0.000 2.400 79 L HA 0.411 4.751 4.340 -0.000 0.000 0.264 79 L C 0.812 177.693 176.870 0.018 0.000 1.061 79 L CA -0.957 53.905 54.840 0.036 0.000 0.799 79 L CB 0.641 42.711 42.059 0.018 0.000 1.240 79 L HN 0.311 nan 8.230 nan 0.000 0.461 80 Q N 1.771 121.569 119.800 -0.003 0.000 2.293 80 Q HA 0.292 4.632 4.340 -0.000 0.000 0.251 80 Q C -2.434 173.541 176.000 -0.042 0.000 0.930 80 Q CA -1.527 54.262 55.803 -0.022 0.000 0.893 80 Q CB 1.215 29.935 28.738 -0.030 0.000 1.215 80 Q HN 0.115 nan 8.270 nan 0.000 0.425 81 P HA 0.104 nan 4.420 nan 0.000 0.265 81 P C 0.145 177.384 177.300 -0.101 0.000 1.193 81 P CA 1.026 64.067 63.100 -0.099 0.000 0.765 81 P CB 0.651 32.216 31.700 -0.225 0.000 0.823 82 G N 1.553 110.308 108.800 -0.074 0.000 2.176 82 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 82 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 82 G C 0.253 175.107 174.900 -0.077 0.000 0.979 82 G CA 0.302 45.362 45.100 -0.067 0.000 0.641 82 G HN 0.820 nan 8.290 nan 0.000 0.530 83 S N -0.943 114.711 115.700 -0.077 0.000 2.687 83 S HA 0.794 5.264 4.470 -0.000 0.000 0.283 83 S C -0.181 174.357 174.600 -0.104 0.000 1.170 83 S CA -0.442 57.710 58.200 -0.080 0.000 1.008 83 S CB 2.817 65.983 63.200 -0.057 0.000 1.026 83 S HN 0.976 nan 8.310 nan 0.000 0.541 84 V N 2.946 122.790 119.914 -0.117 0.000 2.409 84 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 84 V C -0.222 175.822 176.094 -0.083 0.000 1.020 84 V CA -0.757 61.455 62.300 -0.146 0.000 0.848 84 V CB 1.153 32.829 31.823 -0.245 0.000 0.990 84 V HN 0.919 nan 8.190 nan 0.000 0.430 85 I N 3.781 124.336 120.570 -0.025 0.000 2.646 85 I HA 0.634 4.804 4.170 -0.000 0.000 0.299 85 I C -0.462 175.736 176.117 0.135 0.000 1.036 85 I CA -1.067 60.256 61.300 0.039 0.000 1.074 85 I CB 1.922 39.928 38.000 0.009 0.000 1.258 85 I HN 0.707 nan 8.210 nan 0.000 0.430 86 R N 5.316 125.915 120.500 0.165 0.000 2.308 86 R HA 0.610 4.950 4.340 -0.000 0.000 0.305 86 R C -1.386 174.963 176.300 0.081 0.000 1.053 86 R CA -0.067 56.114 56.100 0.135 0.000 0.957 86 R CB 0.672 31.017 30.300 0.075 0.000 1.022 86 R HN 0.865 nan 8.270 nan 0.000 0.461 87 C N 2.387 121.709 119.300 0.036 0.000 3.236 87 C HA 0.560 5.020 4.460 -0.000 0.000 0.312 87 C C -0.888 174.101 174.990 -0.001 0.000 1.374 87 C CA -0.838 58.188 59.018 0.012 0.000 1.455 87 C CB 2.222 29.944 27.740 -0.031 0.000 1.834 87 C HN 0.895 nan 8.230 nan 0.000 0.460 88 R N 1.569 122.046 120.500 -0.039 0.000 2.534 88 R HA 0.533 4.873 4.340 -0.000 0.000 0.301 88 R C -2.817 173.452 176.300 -0.051 0.000 0.961 88 R CA -1.146 54.922 56.100 -0.053 0.000 0.871 88 R CB 1.893 32.140 30.300 -0.088 0.000 1.170 88 R HN 0.477 nan 8.270 nan 0.000 0.446 89 P HA 0.000 nan 4.420 nan 0.000 0.271 89 P C 0.216 177.504 177.300 -0.019 0.000 1.216 89 P CA -0.071 63.015 63.100 -0.023 0.000 0.771 89 P CB 1.374 33.064 31.700 -0.016 0.000 0.864 90 V N 0.121 120.033 119.914 -0.005 0.000 3.548 90 V HA 0.620 4.739 4.120 -0.000 0.000 0.279 90 V C 0.475 176.588 176.094 0.031 0.000 1.446 90 V CA 0.666 62.963 62.300 -0.004 0.000 1.023 90 V CB 0.196 32.001 31.823 -0.030 0.000 0.820 90 V HN 0.689 nan 8.190 nan 0.000 0.438 91 G N -0.745 108.099 108.800 0.074 0.000 2.523 91 G HA2 0.560 4.519 3.960 -0.000 0.000 0.291 91 G HA3 0.560 4.519 3.960 -0.000 0.000 0.291 91 G C -2.053 172.956 174.900 0.182 0.000 1.450 91 G CA 0.061 45.251 45.100 0.150 0.000 0.790 91 G HN 0.992 nan 8.290 nan 0.000 0.496 92 V N 0.005 120.056 119.914 0.227 0.000 2.888 92 V HA 0.798 4.918 4.120 -0.000 0.000 0.309 92 V C -1.548 174.566 176.094 0.033 0.000 1.114 92 V CA -0.961 61.409 62.300 0.117 0.000 0.940 92 V CB 1.772 33.618 31.823 0.039 0.000 1.021 92 V HN 1.096 nan 8.190 nan 0.000 0.426 93 L N 7.081 128.174 121.223 -0.217 0.000 2.265 93 L HA 0.614 4.954 4.340 -0.000 0.000 0.289 93 L C -0.134 176.508 176.870 -0.380 0.000 1.033 93 L CA -0.029 54.434 54.840 -0.628 0.000 0.814 93 L CB 0.929 42.472 42.059 -0.861 0.000 1.203 93 L HN 0.637 nan 8.230 nan 0.000 0.423 94 K N 6.531 126.742 120.400 -0.315 0.000 2.156 94 K HA 0.602 4.922 4.320 -0.000 0.000 0.271 94 K C -0.819 175.657 176.600 -0.207 0.000 0.995 94 K CA -0.325 55.839 56.287 -0.206 0.000 0.890 94 K CB 1.859 34.286 32.500 -0.120 0.000 1.073 94 K HN 0.670 nan 8.250 nan 0.000 0.454 95 M N 0.384 119.881 119.600 -0.171 0.000 2.618 95 M HA 0.331 4.811 4.480 -0.000 0.000 0.281 95 M C -0.758 175.478 176.300 -0.107 0.000 1.267 95 M CA -0.686 54.528 55.300 -0.143 0.000 0.845 95 M CB 2.831 35.321 32.600 -0.183 0.000 1.732 95 M HN 0.412 nan 8.290 nan 0.000 0.461 96 T N 0.402 114.907 114.554 -0.081 0.000 2.876 96 T HA 0.686 5.036 4.350 -0.000 0.000 0.289 96 T C -1.243 173.277 174.700 -0.300 0.000 1.014 96 T CA -0.773 61.263 62.100 -0.107 0.000 0.986 96 T CB 1.540 70.429 68.868 0.035 0.000 1.021 96 T HN 0.772 nan 8.240 nan 0.000 0.458 97 D N 0.091 120.159 120.400 -0.552 0.000 2.904 97 D HA 0.242 4.882 4.640 -0.000 0.000 0.290 97 D C 0.875 176.331 176.300 -1.406 0.000 1.180 97 D CA -0.698 52.681 54.000 -1.035 0.000 1.065 97 D CB 0.264 40.720 40.800 -0.573 0.000 1.386 97 D HN 0.402 nan 8.370 nan 0.000 0.599 98 E N -0.321 119.118 120.200 -1.268 0.000 2.481 98 E HA 0.073 4.423 4.350 -0.000 0.000 0.195 98 E C 0.825 177.269 176.600 -0.259 0.000 1.047 98 E CA 0.601 56.584 56.400 -0.694 0.000 0.867 98 E CB -0.203 29.259 29.700 -0.397 0.000 0.858 98 E HN 0.441 nan 8.360 nan 0.000 0.513 99 A N 0.646 123.303 122.820 -0.272 0.000 2.423 99 A HA 0.589 4.909 4.320 -0.000 0.000 0.246 99 A C 0.936 178.445 177.584 -0.124 0.000 1.278 99 A CA 0.368 52.315 52.037 -0.150 0.000 0.903 99 A CB -0.048 18.870 19.000 -0.135 0.000 0.997 99 A HN 0.480 nan 8.150 nan 0.000 0.510 100 G N -0.582 108.131 108.800 -0.144 0.000 2.362 100 G HA2 0.008 3.968 3.960 -0.000 0.000 0.517 100 G HA3 0.008 3.968 3.960 -0.000 0.000 0.517 100 G C -0.529 174.302 174.900 -0.114 0.000 1.256 100 G CA -0.337 44.707 45.100 -0.093 0.000 1.027 100 G HN 0.457 nan 8.290 nan 0.000 0.491 101 E N -0.039 120.118 120.200 -0.073 0.000 2.415 101 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 101 E C -0.584 175.962 176.600 -0.089 0.000 0.995 101 E CA 0.168 56.525 56.400 -0.071 0.000 0.915 101 E CB 0.586 30.259 29.700 -0.045 0.000 0.951 101 E HN 0.500 nan 8.360 nan 0.000 0.449 102 D N 1.923 122.258 120.400 -0.108 0.000 2.350 102 D HA 0.674 5.314 4.640 -0.000 0.000 0.238 102 D C -1.736 174.493 176.300 -0.120 0.000 0.989 102 D CA -0.491 53.443 54.000 -0.110 0.000 0.921 102 D CB 1.734 42.455 40.800 -0.130 0.000 1.297 102 D HN 0.432 nan 8.370 nan 0.000 0.490 103 A N 1.987 124.742 122.820 -0.108 0.000 2.455 103 A HA 0.670 4.990 4.320 -0.000 0.000 0.300 103 A C -1.259 176.255 177.584 -0.118 0.000 1.040 103 A CA -0.841 51.124 52.037 -0.121 0.000 0.697 103 A CB 1.466 20.421 19.000 -0.075 0.000 1.265 103 A HN 0.302 nan 8.150 nan 0.000 0.407 104 K N 2.807 123.109 120.400 -0.164 0.000 2.323 104 K HA 0.509 4.829 4.320 -0.000 0.000 0.259 104 K C -0.603 175.976 176.600 -0.034 0.000 0.947 104 K CA -0.425 55.800 56.287 -0.103 0.000 0.819 104 K CB 1.669 34.054 32.500 -0.191 0.000 1.109 104 K HN 0.658 nan 8.250 nan 0.000 0.429 105 L N 1.838 123.070 121.223 0.014 0.000 2.453 105 L HA 0.400 4.740 4.340 -0.000 0.000 0.261 105 L C 0.108 177.037 176.870 0.097 0.000 1.179 105 L CA -0.866 54.004 54.840 0.050 0.000 0.813 105 L CB 0.942 43.019 42.059 0.030 0.000 1.110 105 L HN 0.190 nan 8.230 nan 0.000 0.466 106 V N 0.836 120.824 119.914 0.123 0.000 2.540 106 V HA 0.750 4.870 4.120 -0.000 0.000 0.302 106 V C -0.077 176.046 176.094 0.050 0.000 1.035 106 V CA -0.594 61.783 62.300 0.128 0.000 0.873 106 V CB 1.600 33.544 31.823 0.202 0.000 0.992 106 V HN 0.899 nan 8.190 nan 0.000 0.428 107 A N 3.867 126.692 122.820 0.007 0.000 2.475 107 A HA 0.960 5.280 4.320 -0.000 0.000 0.301 107 A C -0.710 176.815 177.584 -0.099 0.000 1.059 107 A CA -0.593 51.421 52.037 -0.038 0.000 0.710 107 A CB 2.125 21.102 19.000 -0.039 0.000 1.288 107 A HN 1.456 nan 8.150 nan 0.000 0.408 108 V N -1.138 118.690 119.914 -0.142 0.000 2.881 108 V HA 0.793 4.913 4.120 -0.000 0.000 0.316 108 V C -2.989 172.960 176.094 -0.242 0.000 1.070 108 V CA -2.888 59.234 62.300 -0.297 0.000 0.976 108 V CB 1.350 33.002 31.823 -0.285 0.000 1.038 108 V HN 0.629 nan 8.190 nan 0.000 0.446 109 P HA 0.063 nan 4.420 nan 0.000 0.266 109 P C -0.246 177.059 177.300 0.008 0.000 1.195 109 P CA 0.316 63.347 63.100 -0.115 0.000 0.768 109 P CB 0.023 31.670 31.700 -0.088 0.000 0.838 110 H N 2.475 121.530 119.070 -0.025 0.000 2.972 110 H HA -0.042 4.514 4.556 -0.000 0.000 0.343 110 H C 1.262 176.611 175.328 0.035 0.000 1.054 110 H CA 1.187 57.232 56.048 -0.005 0.000 1.412 110 H CB 0.839 30.590 29.762 -0.017 0.000 1.385 110 H HN 0.450 nan 8.280 nan 0.000 0.600 111 S N 3.652 119.241 115.700 -0.186 0.000 2.440 111 S HA -0.146 4.324 4.470 -0.000 0.000 0.238 111 S C 1.700 176.417 174.600 0.194 0.000 1.010 111 S CA 1.198 59.404 58.200 0.011 0.000 0.972 111 S CB -0.011 63.134 63.200 -0.092 0.000 0.774 111 S HN 0.652 nan 8.310 nan 0.000 0.501 112 K N -0.073 120.605 120.400 0.463 0.000 2.365 112 K HA 0.160 4.480 4.320 -0.000 0.000 0.199 112 K C 1.309 178.003 176.600 0.156 0.000 1.045 112 K CA 0.575 57.007 56.287 0.241 0.000 0.962 112 K CB -0.150 32.429 32.500 0.133 0.000 0.759 112 K HN 0.280 nan 8.250 nan 0.000 0.469 113 L N -0.695 120.634 121.223 0.177 0.000 2.249 113 L HA 0.092 4.432 4.340 -0.000 0.000 0.207 113 L C 0.643 177.593 176.870 0.133 0.000 1.090 113 L CA 0.670 55.588 54.840 0.129 0.000 0.802 113 L CB 0.486 42.619 42.059 0.124 0.000 0.947 113 L HN -0.110 nan 8.230 nan 0.000 0.453 114 S N -1.705 114.089 115.700 0.157 0.000 2.542 114 S HA 0.297 4.767 4.470 -0.000 0.000 0.276 114 S C 0.096 174.779 174.600 0.139 0.000 1.148 114 S CA -0.703 57.590 58.200 0.155 0.000 0.886 114 S CB 0.971 64.309 63.200 0.230 0.000 1.109 114 S HN -0.042 nan 8.310 nan 0.000 0.458 115 K N 2.383 122.834 120.400 0.086 0.000 2.459 115 K HA 0.113 4.433 4.320 -0.000 0.000 0.193 115 K C 1.412 178.033 176.600 0.035 0.000 1.030 115 K CA 0.366 56.690 56.287 0.062 0.000 1.026 115 K CB -0.260 32.261 32.500 0.035 0.000 0.809 115 K HN 0.813 nan 8.250 nan 0.000 0.504 116 E N -0.011 120.174 120.200 -0.024 0.000 2.333 116 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 116 E C 0.251 176.635 176.600 -0.360 0.000 1.010 116 E CA 1.127 57.387 56.400 -0.234 0.000 0.841 116 E CB 0.076 29.551 29.700 -0.375 0.000 0.757 116 E HN 0.369 nan 8.360 nan 0.000 0.508 117 Y N -1.189 119.155 120.300 0.073 0.000 2.500 117 Y HA 0.139 4.689 4.550 -0.000 0.000 0.246 117 Y C 1.129 176.979 175.900 -0.083 0.000 1.146 117 Y CA -0.382 57.695 58.100 -0.038 0.000 1.230 117 Y CB 0.590 39.012 38.460 -0.062 0.000 1.214 117 Y HN -0.023 nan 8.280 nan 0.000 0.526 118 D N 0.035 120.509 120.400 0.123 0.000 2.158 118 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 118 D C 1.890 178.236 176.300 0.076 0.000 0.995 118 D CA 1.783 55.829 54.000 0.075 0.000 0.846 118 D CB -0.310 40.532 40.800 0.070 0.000 0.941 118 D HN 0.563 nan 8.370 nan 0.000 0.456 119 H N -0.471 118.591 119.070 -0.014 0.000 2.556 119 H HA 0.097 4.653 4.556 -0.000 0.000 0.268 119 H C 0.577 175.903 175.328 -0.004 0.000 0.996 119 H CA 0.028 56.066 56.048 -0.016 0.000 1.157 119 H CB -0.587 29.158 29.762 -0.029 0.000 1.355 119 H HN 0.150 nan 8.280 nan 0.000 0.597 120 I N 2.346 122.660 120.570 -0.427 0.000 2.287 120 I HA 0.079 4.249 4.170 -0.000 0.000 0.290 120 I C 0.424 176.463 176.117 -0.131 0.000 1.069 120 I CA -0.248 60.868 61.300 -0.306 0.000 1.237 120 I CB 1.085 38.908 38.000 -0.295 0.000 1.418 120 I HN -0.093 nan 8.210 nan 0.000 0.481 121 K N 2.499 122.846 120.400 -0.088 0.000 2.399 121 K HA 0.307 4.627 4.320 -0.000 0.000 0.196 121 K C 0.086 176.659 176.600 -0.046 0.000 1.117 121 K CA 0.407 56.661 56.287 -0.055 0.000 0.965 121 K CB 0.427 32.906 32.500 -0.034 0.000 0.983 121 K HN 0.463 nan 8.250 nan 0.000 0.531 122 D N -1.689 118.680 120.400 -0.051 0.000 2.677 122 D HA 0.081 4.720 4.640 -0.000 0.000 0.298 122 D C 0.967 177.232 176.300 -0.058 0.000 1.250 122 D CA -0.151 53.826 54.000 -0.038 0.000 0.888 122 D CB 1.808 42.594 40.800 -0.023 0.000 1.397 122 D HN -0.226 nan 8.370 nan 0.000 0.461 123 V N -0.161 119.724 119.914 -0.049 0.000 2.548 123 V HA -0.024 4.096 4.120 -0.000 0.000 0.249 123 V C 1.585 177.581 176.094 -0.164 0.000 1.055 123 V CA 1.049 63.288 62.300 -0.101 0.000 1.065 123 V CB -0.484 31.312 31.823 -0.044 0.000 0.681 123 V HN 0.412 nan 8.190 nan 0.000 0.462 124 N N 0.839 119.478 118.700 -0.101 0.000 2.550 124 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 124 N C 1.238 176.695 175.510 -0.088 0.000 1.110 124 N CA 1.259 54.250 53.050 -0.099 0.000 0.912 124 N CB -0.122 38.334 38.487 -0.052 0.000 0.968 124 N HN 0.598 nan 8.380 nan 0.000 0.448 125 D N 0.548 120.898 120.400 -0.084 0.000 2.249 125 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 125 D C 0.755 177.002 176.300 -0.088 0.000 0.962 125 D CA 0.035 53.994 54.000 -0.069 0.000 0.860 125 D CB 0.318 41.070 40.800 -0.080 0.000 0.955 125 D HN 0.193 nan 8.370 nan 0.000 0.505 126 L N 2.874 124.021 121.223 -0.127 0.000 2.615 126 L HA -0.013 4.327 4.340 -0.000 0.000 0.284 126 L C -1.937 174.873 176.870 -0.100 0.000 1.237 126 L CA -1.068 53.699 54.840 -0.122 0.000 0.905 126 L CB -0.617 41.315 42.059 -0.211 0.000 1.149 126 L HN -0.147 nan 8.230 nan 0.000 0.499 127 P HA -0.085 nan 4.420 nan 0.000 0.261 127 P C 0.400 177.663 177.300 -0.061 0.000 1.173 127 P CA 0.073 63.154 63.100 -0.031 0.000 0.760 127 P CB 0.534 32.237 31.700 0.005 0.000 0.783 128 E N 2.151 122.320 120.200 -0.052 0.000 2.097 128 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 128 E C 1.553 178.144 176.600 -0.015 0.000 1.000 128 E CA 1.159 57.529 56.400 -0.050 0.000 0.804 128 E CB -0.544 29.141 29.700 -0.026 0.000 0.740 128 E HN 0.374 nan 8.360 nan 0.000 0.454 129 L N 0.477 121.701 121.223 0.002 0.000 2.017 129 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 129 L C 2.374 179.267 176.870 0.039 0.000 1.073 129 L CA 1.530 56.383 54.840 0.022 0.000 0.745 129 L CB -0.863 41.208 42.059 0.020 0.000 0.894 129 L HN 0.224 nan 8.230 nan 0.000 0.432 130 L N -0.421 120.818 121.223 0.027 0.000 2.046 130 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 130 L C 2.455 179.372 176.870 0.079 0.000 1.077 130 L CA 1.815 56.685 54.840 0.049 0.000 0.747 130 L CB -0.693 41.387 42.059 0.036 0.000 0.896 130 L HN 0.248 nan 8.230 nan 0.000 0.432 131 K N -0.409 119.989 120.400 -0.005 0.000 2.057 131 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 131 K C 2.102 178.889 176.600 0.312 0.000 1.049 131 K CA 1.349 57.659 56.287 0.038 0.000 0.931 131 K CB -0.435 31.826 32.500 -0.400 0.000 0.714 131 K HN 0.496 nan 8.250 nan 0.000 0.440 132 A N 1.472 124.404 122.820 0.188 0.000 1.933 132 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 132 A C 2.040 179.762 177.584 0.230 0.000 1.175 132 A CA 1.430 53.596 52.037 0.215 0.000 0.628 132 A CB -0.424 18.651 19.000 0.124 0.000 0.814 132 A HN 0.323 nan 8.150 nan 0.000 0.444 133 Q N -0.629 119.274 119.800 0.173 0.000 2.079 133 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 133 Q C 1.996 178.121 176.000 0.209 0.000 0.974 133 Q CA 1.381 57.273 55.803 0.149 0.000 0.840 133 Q CB -0.276 28.503 28.738 0.068 0.000 0.898 133 Q HN 0.747 nan 8.270 nan 0.000 0.430 134 I N 0.590 121.316 120.570 0.260 0.000 2.179 134 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 134 I C 2.418 178.782 176.117 0.411 0.000 1.088 134 I CA 1.059 62.557 61.300 0.330 0.000 1.357 134 I CB -0.409 37.873 38.000 0.469 0.000 1.051 134 I HN 0.167 nan 8.210 nan 0.000 0.409 135 A N -0.139 122.922 122.820 0.403 0.000 1.902 135 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 135 A C 2.356 180.087 177.584 0.245 0.000 1.181 135 A CA 1.761 53.971 52.037 0.288 0.000 0.623 135 A CB -1.103 18.050 19.000 0.256 0.000 0.818 135 A HN 0.533 nan 8.150 nan 0.000 0.443 136 H N -1.780 117.404 119.070 0.191 0.000 2.387 136 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 136 H C 1.940 177.359 175.328 0.152 0.000 1.090 136 H CA 2.064 58.227 56.048 0.191 0.000 1.332 136 H CB -0.280 29.577 29.762 0.158 0.000 1.386 136 H HN 0.520 nan 8.280 nan 0.000 0.516 137 F N 0.650 120.573 119.950 -0.044 0.000 2.113 137 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 137 F C 1.960 177.485 175.800 -0.458 0.000 1.103 137 F CA 1.277 59.078 58.000 -0.332 0.000 1.248 137 F CB -0.812 37.846 39.000 -0.571 0.000 0.999 137 F HN 0.000 nan 8.300 nan 0.000 0.475 138 F N 1.168 121.002 119.950 -0.192 0.000 2.269 138 F HA -0.119 4.408 4.527 -0.000 0.000 0.301 138 F C 2.348 178.046 175.800 -0.169 0.000 1.082 138 F CA 1.579 59.432 58.000 -0.246 0.000 1.360 138 F CB -0.758 38.183 39.000 -0.100 0.000 1.041 138 F HN 0.102 nan 8.300 nan 0.000 0.512 139 E N -1.494 118.626 120.200 -0.133 0.000 2.285 139 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 139 E C 1.357 177.544 176.600 -0.689 0.000 0.997 139 E CA 0.767 56.937 56.400 -0.384 0.000 0.845 139 E CB -0.019 29.348 29.700 -0.556 0.000 0.782 139 E HN 0.524 nan 8.360 nan 0.000 0.491 140 H N -1.759 117.147 119.070 -0.272 0.000 3.255 140 H HA -0.001 4.555 4.556 -0.000 0.000 0.256 140 H C 1.557 176.727 175.328 -0.262 0.000 1.049 140 H CA 0.265 56.148 56.048 -0.275 0.000 1.202 140 H CB 0.306 29.842 29.762 -0.376 0.000 1.497 140 H HN 0.267 nan 8.280 nan 0.000 0.503 141 Y N 2.064 122.011 120.300 -0.587 0.000 2.333 141 Y HA 0.010 4.560 4.550 -0.000 0.000 0.290 141 Y C 1.125 176.821 175.900 -0.339 0.000 1.144 141 Y CA 0.489 58.214 58.100 -0.625 0.000 1.228 141 Y CB -0.444 37.273 38.460 -1.238 0.000 0.985 141 Y HN -0.138 nan 8.280 nan 0.000 0.542 142 K N 0.551 120.550 120.400 -0.668 0.000 2.500 142 K HA 0.037 4.357 4.320 -0.000 0.000 0.206 142 K C 0.431 176.887 176.600 -0.240 0.000 1.034 142 K CA 0.222 56.193 56.287 -0.525 0.000 1.179 142 K CB 0.143 32.255 32.500 -0.646 0.000 0.884 142 K HN 0.189 nan 8.250 nan 0.000 0.493 143 D N 1.026 121.337 120.400 -0.149 0.000 2.219 143 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 143 D C 1.183 177.457 176.300 -0.043 0.000 0.970 143 D CA 1.035 55.002 54.000 -0.054 0.000 0.851 143 D CB 0.286 41.095 40.800 0.015 0.000 0.943 143 D HN 0.225 nan 8.370 nan 0.000 0.488 144 L N 0.549 121.737 121.223 -0.057 0.000 2.653 144 L HA 0.188 4.528 4.340 -0.000 0.000 0.231 144 L C 0.087 176.932 176.870 -0.042 0.000 1.153 144 L CA 0.048 54.867 54.840 -0.035 0.000 0.933 144 L CB 0.237 42.282 42.059 -0.023 0.000 1.175 144 L HN -0.222 nan 8.230 nan 0.000 0.473 145 E N 1.462 121.621 120.200 -0.068 0.000 2.115 145 E HA 0.172 4.522 4.350 -0.000 0.000 0.282 145 E C -0.188 176.391 176.600 -0.037 0.000 0.987 145 E CA -0.557 55.805 56.400 -0.064 0.000 0.797 145 E CB 1.252 30.886 29.700 -0.110 0.000 1.086 145 E HN -0.087 nan 8.360 nan 0.000 0.397 146 K N 1.142 121.531 120.400 -0.019 0.000 2.451 146 K HA 0.042 4.362 4.320 -0.000 0.000 0.280 146 K C 0.945 177.549 176.600 0.008 0.000 1.020 146 K CA 0.774 57.061 56.287 -0.001 0.000 1.008 146 K CB 0.953 33.453 32.500 0.001 0.000 0.917 146 K HN 0.909 nan 8.250 nan 0.000 0.478 147 G N 3.075 111.897 108.800 0.038 0.000 2.199 147 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 147 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 147 G C -0.119 174.839 174.900 0.097 0.000 0.982 147 G CA 0.156 45.299 45.100 0.072 0.000 0.632 147 G HN 0.531 nan 8.290 nan 0.000 0.529 148 K N 0.516 120.942 120.400 0.042 0.000 2.159 148 K HA 0.605 4.925 4.320 -0.000 0.000 0.266 148 K C 0.073 176.714 176.600 0.067 0.000 0.975 148 K CA -0.354 55.903 56.287 -0.049 0.000 0.865 148 K CB 1.776 34.190 32.500 -0.143 0.000 1.087 148 K HN 0.550 nan 8.250 nan 0.000 0.446 149 W N -0.150 121.093 121.300 -0.096 0.000 3.075 149 W HA 0.607 5.267 4.660 0.000 0.000 0.334 149 W C -1.710 174.752 176.519 -0.094 0.000 1.243 149 W CA -1.015 56.269 57.345 -0.102 0.000 1.170 149 W CB 0.400 29.813 29.460 -0.080 0.000 1.452 149 W HN 0.114 nan 8.180 nan 0.000 0.572 150 V N 2.198 122.182 119.914 0.117 0.000 2.668 150 V HA 0.397 4.517 4.120 -0.000 0.000 0.304 150 V C -0.407 175.760 176.094 0.122 0.000 1.071 150 V CA -0.918 61.376 62.300 -0.010 0.000 0.894 150 V CB 1.857 33.664 31.823 -0.026 0.000 1.008 150 V HN 0.492 nan 8.190 nan 0.000 0.425 151 K N 2.913 123.396 120.400 0.138 0.000 2.376 151 K HA 0.666 4.986 4.320 -0.000 0.000 0.257 151 K C -1.222 175.391 176.600 0.021 0.000 0.939 151 K CA -0.597 55.761 56.287 0.119 0.000 0.809 151 K CB 2.405 35.047 32.500 0.237 0.000 1.121 151 K HN 0.462 nan 8.250 nan 0.000 0.425 152 V N 4.376 124.281 119.914 -0.014 0.000 2.432 152 V HA 0.071 4.191 4.120 -0.000 0.000 0.275 152 V C 0.995 177.053 176.094 -0.059 0.000 1.043 152 V CA 0.047 62.306 62.300 -0.069 0.000 0.925 152 V CB 1.371 33.151 31.823 -0.072 0.000 0.985 152 V HN 0.772 nan 8.190 nan 0.000 0.466 153 E N 3.302 123.448 120.200 -0.091 0.000 2.162 153 E HA 0.330 4.680 4.350 -0.000 0.000 0.193 153 E C 0.849 177.412 176.600 -0.062 0.000 0.953 153 E CA 0.948 57.315 56.400 -0.055 0.000 0.849 153 E CB 0.874 30.547 29.700 -0.045 0.000 0.810 153 E HN 0.866 nan 8.360 nan 0.000 0.470 154 G N 0.043 108.763 108.800 -0.133 0.000 2.341 154 G HA2 0.203 4.163 3.960 -0.000 0.000 0.293 154 G HA3 0.203 4.163 3.960 -0.000 0.000 0.293 154 G C -1.989 172.801 174.900 -0.183 0.000 1.298 154 G CA -0.991 44.052 45.100 -0.094 0.000 0.868 154 G HN 0.022 nan 8.290 nan 0.000 0.540 155 W N 0.583 121.896 121.300 0.021 0.000 2.448 155 W HA 0.698 5.358 4.660 -0.000 0.000 0.339 155 W C 0.532 177.058 176.519 0.012 0.000 1.124 155 W CA -0.298 57.058 57.345 0.017 0.000 1.262 155 W CB 1.568 31.043 29.460 0.024 0.000 1.251 155 W HN 0.512 nan 8.180 nan 0.000 0.597 156 E N 1.296 121.644 120.200 0.247 0.000 2.336 156 E HA 0.183 4.533 4.350 -0.000 0.000 0.267 156 E C -0.283 176.407 176.600 0.149 0.000 0.906 156 E CA -1.072 55.415 56.400 0.145 0.000 0.781 156 E CB 1.613 31.359 29.700 0.077 0.000 1.261 156 E HN 0.425 nan 8.360 nan 0.000 0.436 157 N N 0.078 118.834 118.700 0.094 0.000 2.366 157 N HA 0.133 4.873 4.740 -0.000 0.000 0.277 157 N C 0.673 176.216 175.510 0.054 0.000 1.275 157 N CA 0.165 53.256 53.050 0.068 0.000 0.964 157 N CB 0.164 38.676 38.487 0.042 0.000 1.167 157 N HN 0.468 nan 8.380 nan 0.000 0.568 158 A N -0.581 122.258 122.820 0.033 0.000 1.940 158 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 158 A C 1.857 179.449 177.584 0.014 0.000 1.176 158 A CA 1.309 53.357 52.037 0.019 0.000 0.631 158 A CB -0.713 18.288 19.000 0.001 0.000 0.814 158 A HN 0.712 nan 8.150 nan 0.000 0.446 159 E N -0.049 120.159 120.200 0.014 0.000 2.077 159 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 159 E C 2.351 178.961 176.600 0.015 0.000 0.989 159 E CA 1.275 57.682 56.400 0.011 0.000 0.800 159 E CB -0.664 29.042 29.700 0.011 0.000 0.746 159 E HN 0.583 nan 8.360 nan 0.000 0.452 160 A N 1.398 124.232 122.820 0.023 0.000 1.933 160 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 160 A C 2.407 180.005 177.584 0.024 0.000 1.175 160 A CA 1.978 54.030 52.037 0.025 0.000 0.628 160 A CB -0.532 18.488 19.000 0.034 0.000 0.814 160 A HN 0.262 nan 8.150 nan 0.000 0.444 161 A N -0.075 122.762 122.820 0.028 0.000 1.858 161 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 161 A C 2.118 179.710 177.584 0.014 0.000 1.190 161 A CA 1.887 53.940 52.037 0.026 0.000 0.617 161 A CB -0.509 18.510 19.000 0.032 0.000 0.827 161 A HN 0.512 nan 8.150 nan 0.000 0.443 162 K N -0.381 120.024 120.400 0.007 0.000 2.063 162 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 162 K C 2.308 178.911 176.600 0.004 0.000 1.048 162 K CA 1.232 57.518 56.287 -0.002 0.000 0.928 162 K CB -0.377 32.118 32.500 -0.009 0.000 0.713 162 K HN 0.458 nan 8.250 nan 0.000 0.442 163 A N 1.422 124.248 122.820 0.010 0.000 1.883 163 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 163 A C 2.089 179.687 177.584 0.023 0.000 1.186 163 A CA 2.078 54.125 52.037 0.016 0.000 0.624 163 A CB -0.526 18.483 19.000 0.015 0.000 0.822 163 A HN 0.337 nan 8.150 nan 0.000 0.444 164 E N 0.302 120.515 120.200 0.022 0.000 2.077 164 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 164 E C 1.675 178.300 176.600 0.041 0.000 0.989 164 E CA 1.534 57.950 56.400 0.026 0.000 0.800 164 E CB -0.446 29.265 29.700 0.018 0.000 0.746 164 E HN 0.648 nan 8.360 nan 0.000 0.452 165 I N -0.465 120.126 120.570 0.036 0.000 2.142 165 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 165 I C 2.318 178.486 176.117 0.084 0.000 1.078 165 I CA 1.060 62.389 61.300 0.048 0.000 1.343 165 I CB -0.420 37.585 38.000 0.008 0.000 1.046 165 I HN 0.030 nan 8.210 nan 0.000 0.405 166 V N 1.153 121.099 119.914 0.053 0.000 2.252 166 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 166 V C 2.743 178.916 176.094 0.132 0.000 1.056 166 V CA 2.212 64.564 62.300 0.088 0.000 1.022 166 V CB -1.144 30.705 31.823 0.044 0.000 0.641 166 V HN 0.546 nan 8.190 nan 0.000 0.445 167 A N -0.527 122.344 122.820 0.084 0.000 1.917 167 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 167 A C 2.402 180.034 177.584 0.080 0.000 1.182 167 A CA 2.552 54.630 52.037 0.069 0.000 0.633 167 A CB -0.599 18.426 19.000 0.042 0.000 0.819 167 A HN 0.556 nan 8.150 nan 0.000 0.448 168 S N -1.923 113.837 115.700 0.099 0.000 2.478 168 S HA 0.086 4.556 4.470 -0.000 0.000 0.222 168 S C 1.487 176.160 174.600 0.122 0.000 1.008 168 S CA 0.633 58.884 58.200 0.085 0.000 0.928 168 S CB -0.324 62.922 63.200 0.077 0.000 0.781 168 S HN 0.606 nan 8.310 nan 0.000 0.518 169 F N 3.132 123.098 119.950 0.026 0.000 2.128 169 F HA 0.004 4.530 4.527 -0.000 0.000 0.295 169 F C 2.231 178.045 175.800 0.022 0.000 1.100 169 F CA 1.249 59.270 58.000 0.035 0.000 1.260 169 F CB -0.197 38.822 39.000 0.031 0.000 1.009 169 F HN 0.014 nan 8.300 nan 0.000 0.476 170 E N 0.430 120.710 120.200 0.133 0.000 2.085 170 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 170 E C 2.278 178.831 176.600 -0.078 0.000 0.994 170 E CA 1.165 57.558 56.400 -0.012 0.000 0.801 170 E CB -0.655 29.088 29.700 0.071 0.000 0.743 170 E HN 0.437 nan 8.360 nan 0.000 0.453 171 R N 0.491 120.969 120.500 -0.035 0.000 2.285 171 R HA -0.043 4.297 4.340 -0.000 0.000 0.213 171 R C 1.866 178.121 176.300 -0.075 0.000 1.068 171 R CA 0.936 57.011 56.100 -0.042 0.000 1.004 171 R CB 0.048 30.341 30.300 -0.012 0.000 0.873 171 R HN 0.117 nan 8.270 nan 0.000 0.467 172 A N 0.266 123.008 122.820 -0.129 0.000 1.997 172 A HA 0.024 4.344 4.320 -0.000 0.000 0.212 172 A C 1.688 179.167 177.584 -0.175 0.000 1.178 172 A CA 0.383 52.344 52.037 -0.128 0.000 0.698 172 A CB 0.091 19.033 19.000 -0.096 0.000 0.842 172 A HN 0.213 nan 8.150 nan 0.000 0.458 173 K N 0.325 120.562 120.400 -0.271 0.000 1.973 173 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 173 K C 1.954 178.471 176.600 -0.138 0.000 1.047 173 K CA 1.644 57.787 56.287 -0.240 0.000 0.937 173 K CB -0.389 31.961 32.500 -0.251 0.000 0.721 173 K HN 0.572 nan 8.250 nan 0.000 0.440 174 N N 0.696 119.324 118.700 -0.119 0.000 2.184 174 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 174 N C 0.031 175.506 175.510 -0.059 0.000 1.011 174 N CA 1.006 54.011 53.050 -0.075 0.000 0.867 174 N CB 0.249 38.700 38.487 -0.060 0.000 0.993 174 N HN 0.142 nan 8.380 nan 0.000 0.433 175 K N 0.000 120.363 120.400 -0.062 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 175 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543