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 2au6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVTRCRPV 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 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 L N 0.927 122.145 121.223 -0.009 0.000 2.362 2 L HA 0.061 4.401 4.340 -0.000 0.000 0.219 2 L C 2.076 178.942 176.870 -0.008 0.000 1.134 2 L CA 0.817 55.647 54.840 -0.017 0.000 0.807 2 L CB -0.679 41.386 42.059 0.011 0.000 0.927 2 L HN 0.602 nan 8.230 nan 0.000 0.447 3 L N -0.601 120.626 121.223 0.007 0.000 2.265 3 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 3 L C 1.331 178.202 176.870 0.001 0.000 1.117 3 L CA 1.316 56.157 54.840 0.002 0.000 0.782 3 L CB -0.500 41.571 42.059 0.021 0.000 0.914 3 L HN 0.415 nan 8.230 nan 0.000 0.441 4 N N -1.448 117.266 118.700 0.023 0.000 2.280 4 N HA 0.067 4.807 4.740 -0.000 0.000 0.192 4 N C 0.054 175.614 175.510 0.083 0.000 1.109 4 N CA -0.243 52.856 53.050 0.081 0.000 0.855 4 N CB 0.649 39.166 38.487 0.049 0.000 0.974 4 N HN -0.049 nan 8.380 nan 0.000 0.482 5 V N 2.887 122.798 119.914 -0.004 0.000 2.585 5 V HA 0.084 4.204 4.120 -0.000 0.000 0.296 5 V C -1.883 174.263 176.094 0.086 0.000 1.035 5 V CA -1.188 61.088 62.300 -0.040 0.000 1.084 5 V CB 0.718 32.465 31.823 -0.127 0.000 0.953 5 V HN 0.021 nan 8.190 nan 0.000 0.483 6 P HA 0.153 nan 4.420 nan 0.000 0.272 6 P C 0.447 177.972 177.300 0.375 0.000 1.230 6 P CA -0.066 63.244 63.100 0.349 0.000 0.788 6 P CB 0.664 32.562 31.700 0.329 0.000 0.949 7 A N 1.505 124.569 122.820 0.406 0.000 1.972 7 A HA 0.268 4.588 4.320 -0.000 0.000 0.219 7 A C 1.064 178.735 177.584 0.144 0.000 1.169 7 A CA 1.994 54.205 52.037 0.289 0.000 0.635 7 A CB -1.196 18.027 19.000 0.371 0.000 0.810 7 A HN 0.700 nan 8.150 nan 0.000 0.446 8 G N -2.846 106.004 108.800 0.085 0.000 2.355 8 G HA2 0.383 4.343 3.960 -0.000 0.000 0.296 8 G HA3 0.383 4.343 3.960 -0.000 0.000 0.296 8 G C -0.040 174.731 174.900 -0.215 0.000 1.507 8 G CA -0.092 44.865 45.100 -0.238 0.000 0.823 8 G HN -0.005 nan 8.290 nan 0.000 0.569 9 K N -0.921 119.233 120.400 -0.411 0.000 2.148 9 K HA 0.030 4.349 4.320 -0.000 0.000 0.204 9 K C 0.039 176.552 176.600 -0.145 0.000 1.050 9 K CA 1.394 57.561 56.287 -0.200 0.000 0.942 9 K CB 0.224 32.587 32.500 -0.228 0.000 0.724 9 K HN 0.349 nan 8.250 nan 0.000 0.446 10 D N 0.091 120.386 120.400 -0.175 0.000 2.752 10 D HA 0.126 4.766 4.640 -0.000 0.000 0.242 10 D C -1.384 174.827 176.300 -0.148 0.000 1.295 10 D CA -0.364 53.556 54.000 -0.133 0.000 0.846 10 D CB 0.163 40.908 40.800 -0.091 0.000 1.454 10 D HN -0.198 nan 8.370 nan 0.000 0.535 11 L N 2.788 123.893 121.223 -0.196 0.000 2.483 11 L HA 0.260 4.600 4.340 -0.000 0.000 0.276 11 L C -0.900 175.873 176.870 -0.161 0.000 1.213 11 L CA -0.412 54.304 54.840 -0.208 0.000 0.843 11 L CB 0.426 42.271 42.059 -0.357 0.000 1.107 11 L HN 0.284 nan 8.230 nan 0.000 0.487 12 P HA 0.009 nan 4.420 nan 0.000 0.261 12 P C 0.729 177.988 177.300 -0.069 0.000 1.268 12 P CA 0.163 63.208 63.100 -0.092 0.000 0.833 12 P CB 0.620 32.284 31.700 -0.059 0.000 1.231 13 E N 0.856 121.018 120.200 -0.063 0.000 2.216 13 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 13 E C 0.037 176.619 176.600 -0.031 0.000 0.988 13 E CA 0.713 57.088 56.400 -0.041 0.000 0.834 13 E CB -0.369 29.312 29.700 -0.031 0.000 0.772 13 E HN 0.008 nan 8.360 nan 0.000 0.479 14 D N 0.168 120.528 120.400 -0.067 0.000 2.421 14 D HA 0.223 4.863 4.640 -0.000 0.000 0.254 14 D C -0.599 175.566 176.300 -0.225 0.000 1.238 14 D CA -0.554 53.393 54.000 -0.088 0.000 0.919 14 D CB 0.217 40.969 40.800 -0.081 0.000 1.152 14 D HN 0.229 nan 8.370 nan 0.000 0.552 15 I N -0.747 119.689 120.570 -0.223 0.000 2.957 15 I HA 0.646 4.816 4.170 -0.000 0.000 0.310 15 I C -1.277 174.638 176.117 -0.337 0.000 1.063 15 I CA -0.995 60.152 61.300 -0.254 0.000 1.033 15 I CB 1.904 39.840 38.000 -0.106 0.000 1.230 15 I HN -0.007 nan 8.210 nan 0.000 0.447 16 Y N 2.352 122.620 120.300 -0.053 0.000 2.377 16 Y HA 0.657 5.206 4.550 -0.000 0.000 0.339 16 Y C -0.199 175.632 175.900 -0.115 0.000 1.011 16 Y CA -1.064 56.989 58.100 -0.079 0.000 1.093 16 Y CB 2.074 40.488 38.460 -0.076 0.000 1.201 16 Y HN 0.264 nan 8.280 nan 0.000 0.455 17 V N 4.245 124.175 119.914 0.026 0.000 2.409 17 V HA 0.348 4.468 4.120 -0.000 0.000 0.291 17 V C -0.488 175.477 176.094 -0.215 0.000 1.020 17 V CA -1.065 61.161 62.300 -0.124 0.000 0.848 17 V CB 1.552 33.312 31.823 -0.106 0.000 0.990 17 V HN 0.521 nan 8.190 nan 0.000 0.430 18 V N 6.173 125.816 119.914 -0.451 0.000 2.455 18 V HA 0.288 4.408 4.120 -0.000 0.000 0.273 18 V C 0.262 176.104 176.094 -0.420 0.000 1.045 18 V CA -0.303 61.685 62.300 -0.519 0.000 0.976 18 V CB 1.065 32.350 31.823 -0.896 0.000 0.993 18 V HN 0.543 nan 8.190 nan 0.000 0.475 19 I N 4.907 125.349 120.570 -0.214 0.000 2.371 19 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 19 I C 1.114 177.199 176.117 -0.054 0.000 1.028 19 I CA 0.309 61.538 61.300 -0.119 0.000 1.345 19 I CB 1.101 39.058 38.000 -0.072 0.000 1.407 19 I HN 0.754 nan 8.210 nan 0.000 0.501 20 E N 5.245 125.451 120.200 0.011 0.000 2.244 20 E HA 0.295 4.645 4.350 -0.000 0.000 0.196 20 E C -0.139 176.526 176.600 0.108 0.000 0.939 20 E CA 0.537 56.991 56.400 0.090 0.000 0.884 20 E CB 0.782 30.594 29.700 0.187 0.000 0.850 20 E HN 0.478 nan 8.360 nan 0.000 0.481 21 I N 2.066 122.684 120.570 0.081 0.000 2.478 21 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 21 I C -2.644 173.501 176.117 0.046 0.000 1.042 21 I CA -2.691 58.648 61.300 0.066 0.000 1.067 21 I CB 2.180 40.097 38.000 -0.138 0.000 1.233 21 I HN -0.236 nan 8.210 nan 0.000 0.431 22 P HA 0.185 nan 4.420 nan 0.000 0.274 22 P C -0.396 176.955 177.300 0.085 0.000 1.237 22 P CA -0.342 62.798 63.100 0.066 0.000 0.793 22 P CB 0.647 32.386 31.700 0.064 0.000 0.977 23 A N 2.649 125.519 122.820 0.085 0.000 2.507 23 A HA 0.123 4.443 4.320 -0.000 0.000 0.235 23 A C 0.935 178.560 177.584 0.069 0.000 1.070 23 A CA 0.173 52.271 52.037 0.102 0.000 0.768 23 A CB -0.795 18.257 19.000 0.087 0.000 1.011 23 A HN 0.927 nan 8.150 nan 0.000 0.502 24 N N -1.055 117.680 118.700 0.058 0.000 2.698 24 N HA -0.144 4.596 4.740 -0.000 0.000 0.258 24 N C -0.154 175.268 175.510 -0.148 0.000 0.978 24 N CA 1.008 53.933 53.050 -0.208 0.000 0.777 24 N CB -1.625 36.694 38.487 -0.281 0.000 0.907 24 N HN 1.437 nan 8.380 nan 0.000 0.543 25 A N 0.004 122.832 122.820 0.014 0.000 2.282 25 A HA 0.591 4.911 4.320 -0.000 0.000 0.324 25 A C 0.013 177.664 177.584 0.111 0.000 1.119 25 A CA -0.535 51.543 52.037 0.068 0.000 0.880 25 A CB 0.660 19.733 19.000 0.122 0.000 1.294 25 A HN 0.353 nan 8.150 nan 0.000 0.493 26 D N 0.850 121.324 120.400 0.122 0.000 2.400 26 D HA 0.275 4.915 4.640 -0.000 0.000 0.238 26 D C -2.100 174.315 176.300 0.192 0.000 1.157 26 D CA -0.580 53.508 54.000 0.147 0.000 0.889 26 D CB 0.243 41.125 40.800 0.136 0.000 1.199 26 D HN 0.189 nan 8.370 nan 0.000 0.436 27 P HA 0.242 nan 4.420 nan 0.000 0.220 27 P C -0.450 176.954 177.300 0.175 0.000 1.806 27 P CA 0.001 63.241 63.100 0.233 0.000 0.976 27 P CB -0.438 31.401 31.700 0.231 0.000 1.952 28 I N 1.370 121.982 120.570 0.070 0.000 2.355 28 I HA 0.266 4.436 4.170 -0.000 0.000 0.288 28 I C 0.820 176.769 176.117 -0.280 0.000 0.999 28 I CA -0.756 60.412 61.300 -0.220 0.000 1.163 28 I CB 1.732 39.483 38.000 -0.415 0.000 1.316 28 I HN -0.204 nan 8.210 nan 0.000 0.454 29 K N 7.180 127.438 120.400 -0.237 0.000 2.206 29 K HA 0.253 4.573 4.320 -0.000 0.000 0.268 29 K C -1.120 175.386 176.600 -0.157 0.000 1.111 29 K CA -0.349 55.901 56.287 -0.061 0.000 0.955 29 K CB 0.108 32.665 32.500 0.095 0.000 1.406 29 K HN 0.328 nan 8.250 nan 0.000 0.427 30 Y N 1.325 121.634 120.300 0.016 0.000 2.304 30 Y HA 0.188 4.738 4.550 -0.000 0.000 0.327 30 Y C 0.671 176.617 175.900 0.076 0.000 1.209 30 Y CA 0.029 58.149 58.100 0.033 0.000 1.299 30 Y CB 1.002 39.483 38.460 0.035 0.000 1.249 30 Y HN 0.384 nan 8.280 nan 0.000 0.519 31 E N 2.403 122.759 120.200 0.260 0.000 2.308 31 E HA 0.345 4.695 4.350 -0.000 0.000 0.275 31 E C -1.223 175.471 176.600 0.156 0.000 0.890 31 E CA -0.904 55.595 56.400 0.166 0.000 0.754 31 E CB 2.229 31.977 29.700 0.080 0.000 1.207 31 E HN 0.359 nan 8.360 nan 0.000 0.426 32 I N 2.249 122.886 120.570 0.112 0.000 2.533 32 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 32 I C 0.371 176.472 176.117 -0.026 0.000 1.109 32 I CA 0.099 61.456 61.300 0.094 0.000 1.412 32 I CB -0.002 38.089 38.000 0.152 0.000 1.396 32 I HN 0.605 nan 8.210 nan 0.000 0.543 33 D N 6.122 126.517 120.400 -0.008 0.000 2.371 33 D HA 0.034 4.674 4.640 -0.000 0.000 0.256 33 D C 1.369 177.607 176.300 -0.104 0.000 1.193 33 D CA -0.218 53.680 54.000 -0.170 0.000 0.881 33 D CB 0.897 41.496 40.800 -0.334 0.000 1.143 33 D HN 0.536 nan 8.370 nan 0.000 0.473 34 K N 3.848 124.165 120.400 -0.139 0.000 2.362 34 K HA -0.140 4.180 4.320 -0.000 0.000 0.200 34 K C 1.042 177.604 176.600 -0.062 0.000 1.046 34 K CA 0.914 57.143 56.287 -0.096 0.000 0.952 34 K CB -0.015 32.419 32.500 -0.109 0.000 0.753 34 K HN 0.584 nan 8.250 nan 0.000 0.466 35 E N 1.684 121.841 120.200 -0.073 0.000 2.102 35 E HA -0.100 4.249 4.350 -0.000 0.000 0.190 35 E C 1.810 178.410 176.600 0.000 0.000 0.971 35 E CA 1.413 57.791 56.400 -0.036 0.000 0.821 35 E CB -0.137 29.536 29.700 -0.046 0.000 0.777 35 E HN 0.397 nan 8.360 nan 0.000 0.460 36 S N -0.408 115.306 115.700 0.022 0.000 2.503 36 S HA 0.318 4.788 4.470 -0.000 0.000 0.215 36 S C 1.744 176.386 174.600 0.071 0.000 1.003 36 S CA 0.467 58.709 58.200 0.070 0.000 0.910 36 S CB 0.406 63.698 63.200 0.152 0.000 0.790 36 S HN 0.541 nan 8.310 nan 0.000 0.514 37 G N 1.258 110.095 108.800 0.063 0.000 2.162 37 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.260 37 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.260 37 G C 0.275 175.234 174.900 0.098 0.000 0.976 37 G CA 0.138 45.277 45.100 0.065 0.000 0.655 37 G HN 1.258 nan 8.290 nan 0.000 0.533 38 A N -0.571 122.348 122.820 0.165 0.000 2.286 38 A HA 0.774 5.094 4.320 -0.000 0.000 0.286 38 A C 0.262 178.003 177.584 0.261 0.000 1.097 38 A CA -0.313 51.832 52.037 0.180 0.000 0.821 38 A CB 0.910 20.021 19.000 0.185 0.000 1.076 38 A HN 1.241 nan 8.150 nan 0.000 0.490 39 L N 1.719 123.024 121.223 0.137 0.000 2.315 39 L HA 0.472 4.812 4.340 -0.000 0.000 0.283 39 L C -1.185 175.826 176.870 0.234 0.000 1.089 39 L CA 0.460 55.391 54.840 0.151 0.000 0.833 39 L CB -0.535 41.490 42.059 -0.057 0.000 1.170 39 L HN 0.504 nan 8.230 nan 0.000 0.442 40 F N 3.741 123.759 119.950 0.113 0.000 2.458 40 F HA 0.434 4.961 4.527 -0.000 0.000 0.330 40 F C 0.114 176.009 175.800 0.159 0.000 1.082 40 F CA -0.763 57.305 58.000 0.114 0.000 0.995 40 F CB 1.597 40.628 39.000 0.052 0.000 1.170 40 F HN 0.010 nan 8.300 nan 0.000 0.478 41 V N 2.775 122.813 119.914 0.206 0.000 2.439 41 V HA -0.016 4.104 4.120 -0.000 0.000 0.271 41 V C 0.547 176.612 176.094 -0.048 0.000 1.040 41 V CA 0.106 62.352 62.300 -0.090 0.000 1.002 41 V CB 0.772 32.393 31.823 -0.336 0.000 1.000 41 V HN 0.825 nan 8.190 nan 0.000 0.477 42 D N 4.027 124.386 120.400 -0.069 0.000 2.162 42 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 42 D C 0.993 177.246 176.300 -0.079 0.000 0.964 42 D CA 0.863 54.847 54.000 -0.027 0.000 0.847 42 D CB 0.433 41.243 40.800 0.018 0.000 0.988 42 D HN 0.561 nan 8.370 nan 0.000 0.480 43 R N -1.341 119.047 120.500 -0.186 0.000 2.629 43 R HA 0.295 4.635 4.340 -0.000 0.000 0.266 43 R C -1.664 174.437 176.300 -0.332 0.000 1.051 43 R CA -0.649 55.359 56.100 -0.153 0.000 0.895 43 R CB 0.692 30.980 30.300 -0.020 0.000 1.246 43 R HN -0.136 nan 8.270 nan 0.000 0.459 44 F N 3.931 123.881 119.950 0.000 0.000 2.390 44 F HA 0.355 4.882 4.527 -0.000 0.000 0.361 44 F C 0.455 176.271 175.800 0.027 0.000 1.124 44 F CA -0.625 57.378 58.000 0.004 0.000 1.149 44 F CB 1.026 40.026 39.000 -0.000 0.000 1.160 44 F HN 0.153 nan 8.300 nan 0.000 0.501 45 M N 2.033 121.741 119.600 0.181 0.000 2.245 45 M HA 0.044 4.524 4.480 -0.000 0.000 0.344 45 M C 1.329 177.701 176.300 0.119 0.000 1.170 45 M CA 0.300 55.683 55.300 0.137 0.000 1.135 45 M CB 0.752 33.464 32.600 0.186 0.000 1.574 45 M HN 0.677 nan 8.290 nan 0.000 0.452 46 S N -0.050 115.686 115.700 0.060 0.000 2.458 46 S HA 0.020 4.490 4.470 -0.000 0.000 0.223 46 S C 0.874 175.493 174.600 0.032 0.000 1.019 46 S CA 0.207 58.432 58.200 0.040 0.000 0.937 46 S CB -0.558 62.646 63.200 0.008 0.000 0.788 46 S HN 0.810 nan 8.310 nan 0.000 0.511 47 T N 0.502 115.069 114.554 0.022 0.000 2.899 47 T HA 0.677 5.026 4.350 -0.000 0.000 0.284 47 T C 0.181 174.919 174.700 0.063 0.000 1.004 47 T CA -0.424 61.688 62.100 0.020 0.000 1.043 47 T CB 1.349 70.204 68.868 -0.021 0.000 1.013 47 T HN 0.243 nan 8.240 nan 0.000 0.518 48 A N 3.403 126.261 122.820 0.064 0.000 3.091 48 A HA 0.533 4.853 4.320 -0.000 0.000 0.264 48 A C 0.243 177.903 177.584 0.126 0.000 1.673 48 A CA -0.618 51.480 52.037 0.100 0.000 1.362 48 A CB -1.088 17.963 19.000 0.085 0.000 1.137 48 A HN 0.837 nan 8.150 nan 0.000 0.617 49 M N 0.714 120.402 119.600 0.147 0.000 2.619 49 M HA 0.707 5.187 4.480 -0.000 0.000 0.297 49 M C -0.920 175.548 176.300 0.279 0.000 1.229 49 M CA -0.662 54.723 55.300 0.141 0.000 0.860 49 M CB 2.337 34.975 32.600 0.063 0.000 1.741 49 M HN 0.523 nan 8.290 nan 0.000 0.462 50 F N -1.049 119.007 119.950 0.177 0.000 2.588 50 F HA 0.674 5.201 4.527 -0.000 0.000 0.314 50 F C -1.382 174.186 175.800 -0.386 0.000 1.069 50 F CA -1.376 56.647 58.000 0.039 0.000 0.931 50 F CB 0.523 39.550 39.000 0.044 0.000 1.260 50 F HN 0.357 nan 8.300 nan 0.000 0.465 51 Y N 2.527 122.607 120.300 -0.368 0.000 2.632 51 Y HA 0.223 4.773 4.550 -0.000 0.000 0.329 51 Y C -1.621 174.074 175.900 -0.341 0.000 1.174 51 Y CA -1.039 56.547 58.100 -0.857 0.000 1.469 51 Y CB 0.394 38.564 38.460 -0.484 0.000 1.242 51 Y HN 0.448 nan 8.280 nan 0.000 0.540 52 P HA -0.007 nan 4.420 nan 0.000 0.229 52 P C -0.483 176.878 177.300 0.102 0.000 1.160 52 P CA 0.900 63.981 63.100 -0.032 0.000 0.777 52 P CB 0.348 31.988 31.700 -0.099 0.000 0.814 53 C N -1.709 117.655 119.300 0.108 0.000 3.154 53 C HA 0.343 4.803 4.460 -0.000 0.000 0.312 53 C C -0.015 175.060 174.990 0.143 0.000 1.349 53 C CA -1.212 57.881 59.018 0.125 0.000 1.518 53 C CB 1.166 28.982 27.740 0.127 0.000 1.934 53 C HN 0.082 nan 8.230 nan 0.000 0.462 54 N N 0.732 119.494 118.700 0.103 0.000 2.395 54 N HA 0.103 4.843 4.740 -0.000 0.000 0.246 54 N C -1.158 174.437 175.510 0.142 0.000 1.246 54 N CA 0.582 53.687 53.050 0.091 0.000 0.879 54 N CB 0.330 38.843 38.487 0.043 0.000 1.098 54 N HN 0.741 nan 8.380 nan 0.000 0.444 55 Y N -0.419 119.844 120.300 -0.061 0.000 2.442 55 Y HA 0.576 5.126 4.550 -0.000 0.000 0.344 55 Y C 0.184 176.052 175.900 -0.053 0.000 0.976 55 Y CA -0.316 57.742 58.100 -0.069 0.000 1.040 55 Y CB 1.362 39.664 38.460 -0.263 0.000 1.228 55 Y HN 0.646 nan 8.280 nan 0.000 0.451 56 G N 2.984 111.463 108.800 -0.535 0.000 2.619 56 G HA2 0.384 4.344 3.960 -0.000 0.000 0.146 56 G HA3 0.384 4.344 3.960 -0.000 0.000 0.146 56 G C -1.963 172.768 174.900 -0.283 0.000 1.192 56 G CA -0.011 44.888 45.100 -0.334 0.000 1.063 56 G HN 0.935 nan 8.290 nan 0.000 0.538 57 Y N -1.327 118.836 120.300 -0.227 0.000 2.670 57 Y HA 0.786 5.336 4.550 -0.000 0.000 0.334 57 Y C -1.116 174.732 175.900 -0.087 0.000 1.185 57 Y CA -1.687 56.315 58.100 -0.164 0.000 1.053 57 Y CB 0.921 39.300 38.460 -0.136 0.000 1.298 57 Y HN 0.518 nan 8.280 nan 0.000 0.459 58 I N 2.950 123.578 120.570 0.096 0.000 2.315 58 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 58 I C -0.134 176.121 176.117 0.232 0.000 1.006 58 I CA -0.562 60.782 61.300 0.074 0.000 1.265 58 I CB 0.968 39.022 38.000 0.090 0.000 1.387 58 I HN 0.609 nan 8.210 nan 0.000 0.475 59 N N 4.196 122.973 118.700 0.128 0.000 2.416 59 N HA -0.002 4.738 4.740 -0.000 0.000 0.246 59 N C 0.116 175.685 175.510 0.098 0.000 1.260 59 N CA 0.595 53.700 53.050 0.091 0.000 0.897 59 N CB 0.064 38.458 38.487 -0.154 0.000 1.110 59 N HN 0.611 nan 8.380 nan 0.000 0.439 60 H N -2.337 116.815 119.070 0.138 0.000 2.839 60 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 60 H C -0.445 174.892 175.328 0.015 0.000 1.224 60 H CA 0.963 57.040 56.048 0.048 0.000 1.144 60 H CB -2.049 27.755 29.762 0.071 0.000 1.372 60 H HN 0.679 nan 8.280 nan 0.000 0.408 61 T N -2.026 112.607 114.554 0.131 0.000 2.887 61 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 61 T C -0.817 173.897 174.700 0.023 0.000 1.087 61 T CA -1.121 61.033 62.100 0.091 0.000 1.009 61 T CB 2.981 71.940 68.868 0.151 0.000 1.203 61 T HN 0.146 nan 8.240 nan 0.000 0.518 62 L N 0.992 122.220 121.223 0.009 0.000 2.543 62 L HA 0.680 5.020 4.340 -0.000 0.000 0.265 62 L C -0.381 176.483 176.870 -0.009 0.000 0.945 62 L CA -0.135 54.695 54.840 -0.017 0.000 0.869 62 L CB 2.240 44.279 42.059 -0.034 0.000 1.294 62 L HN 0.952 nan 8.230 nan 0.000 0.405 63 S N 3.650 119.340 115.700 -0.017 0.000 2.681 63 S HA 0.483 4.953 4.470 -0.000 0.000 0.270 63 S C 1.174 175.758 174.600 -0.026 0.000 1.209 63 S CA -0.617 57.572 58.200 -0.018 0.000 0.988 63 S CB 1.037 64.223 63.200 -0.023 0.000 1.006 63 S HN 0.698 nan 8.310 nan 0.000 0.558 64 L N 1.330 122.538 121.223 -0.026 0.000 2.465 64 L HA -0.049 4.291 4.340 -0.000 0.000 0.224 64 L C 1.678 178.526 176.870 -0.037 0.000 1.145 64 L CA 0.658 55.481 54.840 -0.027 0.000 0.834 64 L CB -0.437 41.610 42.059 -0.020 0.000 0.944 64 L HN 0.685 nan 8.230 nan 0.000 0.451 65 D N -0.310 120.063 120.400 -0.045 0.000 2.363 65 D HA -0.048 4.592 4.640 -0.000 0.000 0.226 65 D C 1.464 177.732 176.300 -0.054 0.000 1.020 65 D CA 0.871 54.837 54.000 -0.056 0.000 0.892 65 D CB 0.099 40.861 40.800 -0.062 0.000 0.900 65 D HN 0.238 nan 8.370 nan 0.000 0.531 66 G N -0.309 108.461 108.800 -0.050 0.000 2.176 66 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 66 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 66 G C -0.297 174.561 174.900 -0.071 0.000 0.979 66 G CA 0.237 45.304 45.100 -0.055 0.000 0.641 66 G HN 0.466 nan 8.290 nan 0.000 0.530 67 D N 0.302 120.658 120.400 -0.074 0.000 2.419 67 D HA 0.550 5.190 4.640 -0.000 0.000 0.234 67 D C -2.512 173.729 176.300 -0.098 0.000 1.014 67 D CA -1.522 52.414 54.000 -0.107 0.000 0.919 67 D CB 1.817 42.548 40.800 -0.115 0.000 1.366 67 D HN -0.047 nan 8.370 nan 0.000 0.490 68 P HA -0.058 nan 4.420 nan 0.000 0.267 68 P C -0.061 177.235 177.300 -0.008 0.000 1.201 68 P CA -0.236 62.824 63.100 -0.066 0.000 0.775 68 P CB 0.532 32.160 31.700 -0.120 0.000 0.854 69 V N 3.378 123.315 119.914 0.039 0.000 2.673 69 V HA -0.016 4.104 4.120 -0.000 0.000 0.303 69 V C 0.079 176.185 176.094 0.020 0.000 1.046 69 V CA 0.401 62.716 62.300 0.025 0.000 1.126 69 V CB -0.050 31.793 31.823 0.033 0.000 0.934 69 V HN 0.471 nan 8.190 nan 0.000 0.487 70 D N 4.756 125.140 120.400 -0.026 0.000 2.255 70 D HA 0.499 5.139 4.640 -0.000 0.000 0.249 70 D C -0.538 175.694 176.300 -0.113 0.000 1.078 70 D CA 0.071 54.004 54.000 -0.112 0.000 0.896 70 D CB 1.863 42.631 40.800 -0.053 0.000 1.194 70 D HN 0.380 nan 8.370 nan 0.000 0.429 71 V N 1.923 121.708 119.914 -0.216 0.000 2.760 71 V HA 0.363 4.483 4.120 -0.000 0.000 0.309 71 V C -0.185 175.872 176.094 -0.063 0.000 1.077 71 V CA -0.870 61.370 62.300 -0.101 0.000 0.910 71 V CB 2.012 33.783 31.823 -0.087 0.000 1.008 71 V HN 0.324 nan 8.190 nan 0.000 0.424 72 L N 4.008 125.289 121.223 0.096 0.000 2.295 72 L HA 0.705 5.045 4.340 -0.000 0.000 0.285 72 L C -0.706 176.207 176.870 0.073 0.000 1.035 72 L CA -0.659 54.289 54.840 0.180 0.000 0.806 72 L CB 1.892 44.125 42.059 0.289 0.000 1.214 72 L HN 0.429 nan 8.230 nan 0.000 0.426 73 V N 4.342 124.279 119.914 0.037 0.000 2.380 73 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 73 V C -2.205 173.853 176.094 -0.061 0.000 1.015 73 V CA -1.637 60.637 62.300 -0.044 0.000 0.834 73 V CB 1.432 33.218 31.823 -0.061 0.000 1.009 73 V HN 0.559 nan 8.190 nan 0.000 0.428 74 P HA 0.367 nan 4.420 nan 0.000 0.276 74 P C -0.265 176.910 177.300 -0.209 0.000 1.230 74 P CA 0.248 63.281 63.100 -0.113 0.000 0.776 74 P CB 1.160 32.808 31.700 -0.086 0.000 0.888 75 T N -1.085 113.465 114.554 -0.008 0.000 2.864 75 T HA 0.508 4.858 4.350 -0.000 0.000 0.299 75 T C -2.132 172.627 174.700 0.098 0.000 1.166 75 T CA -1.694 60.453 62.100 0.080 0.000 1.007 75 T CB 1.339 70.240 68.868 0.056 0.000 1.219 75 T HN 0.114 nan 8.240 nan 0.000 0.506 76 P HA 0.122 nan 4.420 nan 0.000 0.225 76 P C -0.666 176.313 177.300 -0.534 0.000 1.156 76 P CA 0.761 63.653 63.100 -0.347 0.000 0.787 76 P CB -0.115 31.206 31.700 -0.633 0.000 0.802 77 Y N -1.266 119.078 120.300 0.073 0.000 2.492 77 Y HA 0.490 5.040 4.550 -0.000 0.000 0.346 77 Y C -2.496 173.427 175.900 0.039 0.000 0.997 77 Y CA -3.386 54.741 58.100 0.045 0.000 1.025 77 Y CB 0.318 38.799 38.460 0.035 0.000 1.263 77 Y HN -0.290 nan 8.280 nan 0.000 0.454 78 P HA 0.141 nan 4.420 nan 0.000 0.268 78 P C -0.574 176.778 177.300 0.088 0.000 1.205 78 P CA 0.009 63.169 63.100 0.099 0.000 0.771 78 P CB 0.665 32.409 31.700 0.073 0.000 0.858 79 L N 2.194 123.454 121.223 0.061 0.000 2.439 79 L HA 0.235 4.574 4.340 -0.000 0.000 0.259 79 L C 1.016 177.896 176.870 0.017 0.000 1.129 79 L CA -0.827 54.035 54.840 0.037 0.000 0.803 79 L CB 0.344 42.415 42.059 0.021 0.000 1.161 79 L HN 0.264 nan 8.230 nan 0.000 0.462 80 Q N 1.454 121.253 119.800 -0.002 0.000 2.304 80 Q HA 0.251 4.591 4.340 -0.000 0.000 0.260 80 Q C -2.245 173.729 176.000 -0.044 0.000 0.965 80 Q CA -1.757 54.032 55.803 -0.023 0.000 0.898 80 Q CB 0.851 29.571 28.738 -0.031 0.000 1.196 80 Q HN 0.233 nan 8.270 nan 0.000 0.402 81 P HA -0.018 nan 4.420 nan 0.000 0.265 81 P C 0.618 177.855 177.300 -0.105 0.000 1.193 81 P CA 0.893 63.930 63.100 -0.105 0.000 0.765 81 P CB 0.445 32.011 31.700 -0.225 0.000 0.823 82 G N 1.668 110.418 108.800 -0.084 0.000 2.176 82 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.253 82 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.253 82 G C 0.396 175.249 174.900 -0.077 0.000 0.979 82 G CA 0.290 45.347 45.100 -0.072 0.000 0.641 82 G HN 0.779 nan 8.290 nan 0.000 0.530 83 S N -0.902 114.752 115.700 -0.077 0.000 2.669 83 S HA 0.780 5.250 4.470 -0.000 0.000 0.270 83 S C -0.025 174.515 174.600 -0.100 0.000 1.225 83 S CA -0.122 58.033 58.200 -0.076 0.000 0.991 83 S CB 2.584 65.752 63.200 -0.053 0.000 0.987 83 S HN 1.103 nan 8.310 nan 0.000 0.552 84 V N 0.876 120.730 119.914 -0.100 0.000 2.540 84 V HA 0.691 4.810 4.120 -0.000 0.000 0.302 84 V C 0.030 176.091 176.094 -0.055 0.000 1.035 84 V CA -0.572 61.660 62.300 -0.113 0.000 0.873 84 V CB 1.648 33.363 31.823 -0.179 0.000 0.992 84 V HN 1.052 nan 8.190 nan 0.000 0.428 85 T N 4.337 118.884 114.554 -0.010 0.000 2.848 85 T HA 0.432 4.782 4.350 -0.000 0.000 0.285 85 T C -0.402 174.369 174.700 0.119 0.000 0.995 85 T CA -0.624 61.500 62.100 0.041 0.000 0.970 85 T CB 1.077 69.951 68.868 0.010 0.000 0.976 85 T HN 0.741 nan 8.240 nan 0.000 0.441 86 R N 3.388 123.985 120.500 0.163 0.000 2.347 86 R HA 0.563 4.903 4.340 -0.000 0.000 0.304 86 R C -0.876 175.459 176.300 0.058 0.000 1.072 86 R CA -0.183 55.979 56.100 0.103 0.000 0.980 86 R CB -0.272 30.054 30.300 0.043 0.000 0.986 86 R HN 0.762 nan 8.270 nan 0.000 0.448 87 C N 2.485 121.795 119.300 0.017 0.000 3.285 87 C HA 0.617 5.077 4.460 -0.000 0.000 0.320 87 C C -0.771 174.239 174.990 0.033 0.000 1.411 87 C CA -1.034 58.000 59.018 0.025 0.000 1.429 87 C CB 1.987 29.711 27.740 -0.026 0.000 1.812 87 C HN 0.795 nan 8.230 nan 0.000 0.454 88 R N 1.504 122.004 120.500 0.000 0.000 2.502 88 R HA 0.481 4.821 4.340 -0.000 0.000 0.300 88 R C -2.966 173.315 176.300 -0.032 0.000 0.984 88 R CA -1.251 54.838 56.100 -0.017 0.000 0.882 88 R CB 2.269 32.536 30.300 -0.054 0.000 1.180 88 R HN 0.547 nan 8.270 nan 0.000 0.444 89 P HA 0.030 nan 4.420 nan 0.000 0.275 89 P C 0.384 177.679 177.300 -0.009 0.000 1.227 89 P CA -0.025 63.068 63.100 -0.011 0.000 0.781 89 P CB 1.276 32.973 31.700 -0.005 0.000 0.906 90 V N -0.389 119.528 119.914 0.005 0.000 3.451 90 V HA 0.640 4.760 4.120 -0.000 0.000 0.288 90 V C 0.438 176.556 176.094 0.040 0.000 1.502 90 V CA 0.595 62.897 62.300 0.004 0.000 1.026 90 V CB 0.143 31.952 31.823 -0.023 0.000 0.840 90 V HN 0.753 nan 8.190 nan 0.000 0.437 91 G N -0.872 107.981 108.800 0.089 0.000 2.356 91 G HA2 0.527 4.487 3.960 -0.000 0.000 0.294 91 G HA3 0.527 4.487 3.960 -0.000 0.000 0.294 91 G C -2.057 172.979 174.900 0.227 0.000 1.423 91 G CA 0.123 45.324 45.100 0.169 0.000 0.806 91 G HN 1.006 nan 8.290 nan 0.000 0.527 92 V N -0.257 119.830 119.914 0.289 0.000 2.891 92 V HA 0.723 4.843 4.120 -0.000 0.000 0.304 92 V C -1.576 174.492 176.094 -0.044 0.000 1.171 92 V CA -0.841 61.535 62.300 0.127 0.000 0.943 92 V CB 1.790 33.637 31.823 0.040 0.000 1.037 92 V HN 1.183 nan 8.190 nan 0.000 0.427 93 L N 6.912 127.876 121.223 -0.431 0.000 2.259 93 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 93 L C 0.178 176.795 176.870 -0.422 0.000 1.051 93 L CA 0.153 54.497 54.840 -0.827 0.000 0.824 93 L CB 0.734 42.043 42.059 -1.249 0.000 1.206 93 L HN 0.593 nan 8.230 nan 0.000 0.429 94 K N 7.369 127.590 120.400 -0.299 0.000 2.322 94 K HA 0.517 4.837 4.320 -0.000 0.000 0.283 94 K C -0.441 176.053 176.600 -0.177 0.000 1.042 94 K CA -0.069 56.111 56.287 -0.179 0.000 0.958 94 K CB 1.025 33.464 32.500 -0.101 0.000 0.984 94 K HN 0.842 nan 8.250 nan 0.000 0.473 95 M N -0.913 118.604 119.600 -0.138 0.000 2.732 95 M HA 0.340 4.820 4.480 -0.000 0.000 0.272 95 M C -1.409 174.852 176.300 -0.065 0.000 1.203 95 M CA -0.765 54.475 55.300 -0.101 0.000 0.841 95 M CB 2.232 34.748 32.600 -0.140 0.000 1.685 95 M HN 0.191 nan 8.290 nan 0.000 0.492 96 T N 1.370 115.916 114.554 -0.014 0.000 2.863 96 T HA 0.695 5.045 4.350 -0.000 0.000 0.285 96 T C -1.313 173.322 174.700 -0.109 0.000 1.009 96 T CA -0.407 61.684 62.100 -0.015 0.000 0.989 96 T CB 1.578 70.515 68.868 0.115 0.000 1.004 96 T HN 0.839 nan 8.240 nan 0.000 0.455 97 D N 0.291 120.496 120.400 -0.323 0.000 2.727 97 D HA 0.233 4.873 4.640 -0.000 0.000 0.264 97 D C 1.173 176.763 176.300 -1.184 0.000 1.101 97 D CA -0.688 52.877 54.000 -0.724 0.000 1.122 97 D CB 0.360 40.922 40.800 -0.397 0.000 1.390 97 D HN 0.411 nan 8.370 nan 0.000 0.606 98 E N -0.074 119.260 120.200 -1.443 0.000 2.265 98 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 98 E C 1.303 177.647 176.600 -0.427 0.000 0.996 98 E CA 1.390 57.123 56.400 -1.113 0.000 0.832 98 E CB -0.558 28.634 29.700 -0.848 0.000 0.756 98 E HN 0.460 nan 8.360 nan 0.000 0.491 99 A N 0.713 123.328 122.820 -0.342 0.000 2.195 99 A HA 0.501 4.821 4.320 -0.000 0.000 0.210 99 A C 1.104 178.611 177.584 -0.129 0.000 1.165 99 A CA 0.765 52.697 52.037 -0.174 0.000 0.806 99 A CB 0.071 18.990 19.000 -0.136 0.000 0.847 99 A HN 0.566 nan 8.150 nan 0.000 0.482 100 G N -0.909 107.799 108.800 -0.154 0.000 2.359 100 G HA2 0.253 4.213 3.960 -0.000 0.000 0.303 100 G HA3 0.253 4.213 3.960 -0.000 0.000 0.303 100 G C -1.002 173.850 174.900 -0.080 0.000 1.293 100 G CA -0.347 44.706 45.100 -0.079 0.000 0.964 100 G HN 0.303 nan 8.290 nan 0.000 0.531 101 E N -0.340 119.836 120.200 -0.040 0.000 2.452 101 E HA 0.436 4.786 4.350 -0.000 0.000 0.261 101 E C -0.449 176.119 176.600 -0.054 0.000 0.987 101 E CA 0.658 57.035 56.400 -0.037 0.000 0.926 101 E CB 0.862 30.550 29.700 -0.020 0.000 0.934 101 E HN 0.578 nan 8.360 nan 0.000 0.452 102 D N 2.831 123.189 120.400 -0.069 0.000 3.285 102 D HA 0.250 4.890 4.640 -0.000 0.000 0.273 102 D C -1.167 175.068 176.300 -0.108 0.000 1.295 102 D CA -0.143 53.811 54.000 -0.077 0.000 0.762 102 D CB -0.071 40.678 40.800 -0.086 0.000 1.379 102 D HN 0.518 nan 8.370 nan 0.000 0.612 103 A N 1.638 124.400 122.820 -0.096 0.000 2.507 103 A HA 0.417 4.737 4.320 -0.000 0.000 0.235 103 A C 0.203 177.701 177.584 -0.143 0.000 1.070 103 A CA 0.114 52.075 52.037 -0.127 0.000 0.768 103 A CB 0.442 19.393 19.000 -0.083 0.000 1.011 103 A HN 0.170 nan 8.150 nan 0.000 0.502 104 K N 2.590 122.870 120.400 -0.201 0.000 2.464 104 K HA 0.376 4.696 4.320 -0.000 0.000 0.252 104 K C -0.818 175.744 176.600 -0.064 0.000 1.000 104 K CA -0.068 56.121 56.287 -0.163 0.000 0.951 104 K CB 1.027 33.327 32.500 -0.334 0.000 1.183 104 K HN 0.624 nan 8.250 nan 0.000 0.445 105 L N 1.720 122.937 121.223 -0.010 0.000 2.467 105 L HA 0.227 4.567 4.340 -0.000 0.000 0.270 105 L C 0.238 177.165 176.870 0.095 0.000 1.205 105 L CA -0.599 54.263 54.840 0.038 0.000 0.828 105 L CB 0.485 42.554 42.059 0.017 0.000 1.101 105 L HN 0.106 nan 8.230 nan 0.000 0.479 106 V N 1.960 121.957 119.914 0.138 0.000 2.409 106 V HA 0.719 4.838 4.120 -0.000 0.000 0.291 106 V C 0.013 176.137 176.094 0.050 0.000 1.020 106 V CA -0.461 61.919 62.300 0.133 0.000 0.848 106 V CB 1.366 33.312 31.823 0.204 0.000 0.990 106 V HN 0.854 nan 8.190 nan 0.000 0.430 107 A N 4.609 127.429 122.820 0.001 0.000 2.374 107 A HA 0.892 5.212 4.320 -0.000 0.000 0.305 107 A C -0.597 176.924 177.584 -0.104 0.000 1.053 107 A CA -0.600 51.413 52.037 -0.040 0.000 0.726 107 A CB 1.924 20.904 19.000 -0.034 0.000 1.229 107 A HN 1.266 nan 8.150 nan 0.000 0.431 108 V N -0.278 119.553 119.914 -0.139 0.000 2.713 108 V HA 0.721 4.841 4.120 -0.000 0.000 0.307 108 V C -2.842 173.136 176.094 -0.193 0.000 1.052 108 V CA -2.773 59.356 62.300 -0.284 0.000 0.967 108 V CB 1.065 32.719 31.823 -0.281 0.000 1.019 108 V HN 0.630 nan 8.190 nan 0.000 0.459 109 P HA 0.013 nan 4.420 nan 0.000 0.262 109 P C -0.134 177.204 177.300 0.064 0.000 1.182 109 P CA 0.476 63.555 63.100 -0.035 0.000 0.761 109 P CB -0.028 31.683 31.700 0.017 0.000 0.795 110 H N 2.418 121.487 119.070 -0.002 0.000 2.948 110 H HA -0.035 4.521 4.556 -0.000 0.000 0.351 110 H C 1.515 176.866 175.328 0.038 0.000 1.079 110 H CA 0.936 56.987 56.048 0.005 0.000 1.407 110 H CB 0.828 30.583 29.762 -0.012 0.000 1.373 110 H HN 0.327 nan 8.280 nan 0.000 0.605 111 S N 2.993 118.569 115.700 -0.206 0.000 2.402 111 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 111 S C 1.923 176.580 174.600 0.096 0.000 1.030 111 S CA 1.152 59.320 58.200 -0.053 0.000 1.003 111 S CB 0.006 63.116 63.200 -0.150 0.000 0.813 111 S HN 0.589 nan 8.310 nan 0.000 0.477 112 K N -0.030 120.523 120.400 0.255 0.000 2.211 112 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 112 K C 1.606 178.294 176.600 0.146 0.000 1.050 112 K CA 0.751 57.162 56.287 0.207 0.000 0.945 112 K CB -0.186 32.449 32.500 0.225 0.000 0.732 112 K HN 0.345 nan 8.250 nan 0.000 0.451 113 L N -0.610 120.711 121.223 0.162 0.000 2.307 113 L HA 0.096 4.436 4.340 -0.000 0.000 0.211 113 L C 0.807 177.750 176.870 0.120 0.000 1.099 113 L CA 0.590 55.505 54.840 0.125 0.000 0.816 113 L CB 0.246 42.383 42.059 0.130 0.000 0.952 113 L HN -0.133 nan 8.230 nan 0.000 0.455 114 S N -1.846 113.929 115.700 0.125 0.000 2.565 114 S HA 0.266 4.736 4.470 -0.000 0.000 0.274 114 S C 0.117 174.772 174.600 0.092 0.000 1.144 114 S CA -0.618 57.650 58.200 0.113 0.000 0.849 114 S CB 1.020 64.315 63.200 0.158 0.000 1.103 114 S HN 0.197 nan 8.310 nan 0.000 0.455 115 K N 2.101 122.534 120.400 0.055 0.000 2.444 115 K HA 0.280 4.600 4.320 -0.000 0.000 0.193 115 K C 1.304 177.919 176.600 0.025 0.000 1.024 115 K CA 1.265 57.575 56.287 0.038 0.000 1.077 115 K CB -0.001 32.511 32.500 0.021 0.000 0.833 115 K HN 0.604 nan 8.250 nan 0.000 0.517 116 E N 0.189 120.376 120.200 -0.022 0.000 2.058 116 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 116 E C 0.465 176.926 176.600 -0.232 0.000 0.997 116 E CA 1.391 57.669 56.400 -0.203 0.000 0.801 116 E CB -0.111 29.345 29.700 -0.406 0.000 0.746 116 E HN 0.630 nan 8.360 nan 0.000 0.450 117 Y N 0.240 120.566 120.300 0.043 0.000 2.485 117 Y HA 0.109 4.659 4.550 -0.000 0.000 0.260 117 Y C 1.201 177.018 175.900 -0.138 0.000 1.173 117 Y CA -0.179 57.873 58.100 -0.079 0.000 1.252 117 Y CB 0.456 38.863 38.460 -0.088 0.000 1.123 117 Y HN 0.033 nan 8.280 nan 0.000 0.524 118 D N -0.221 120.219 120.400 0.066 0.000 2.182 118 D HA -0.211 4.429 4.640 -0.000 0.000 0.201 118 D C 2.070 178.370 176.300 -0.001 0.000 0.986 118 D CA 1.595 55.607 54.000 0.020 0.000 0.847 118 D CB -0.354 40.465 40.800 0.030 0.000 0.942 118 D HN 0.589 nan 8.370 nan 0.000 0.467 119 H N -0.064 119.001 119.070 -0.008 0.000 2.545 119 H HA 0.011 4.567 4.556 -0.000 0.000 0.282 119 H C 0.649 175.978 175.328 0.002 0.000 1.020 119 H CA 0.235 56.275 56.048 -0.013 0.000 1.243 119 H CB -0.369 29.373 29.762 -0.032 0.000 1.377 119 H HN 0.144 nan 8.280 nan 0.000 0.581 120 I N 2.959 123.231 120.570 -0.497 0.000 2.278 120 I HA 0.028 4.198 4.170 -0.000 0.000 0.296 120 I C 0.600 176.640 176.117 -0.129 0.000 1.121 120 I CA -0.136 60.984 61.300 -0.300 0.000 1.267 120 I CB 0.927 38.759 38.000 -0.279 0.000 1.447 120 I HN 0.047 nan 8.210 nan 0.000 0.509 121 K N 2.825 123.179 120.400 -0.077 0.000 2.276 121 K HA 0.219 4.539 4.320 -0.000 0.000 0.198 121 K C 0.243 176.823 176.600 -0.034 0.000 1.052 121 K CA 0.460 56.720 56.287 -0.046 0.000 0.984 121 K CB 0.468 32.953 32.500 -0.026 0.000 0.836 121 K HN 0.514 nan 8.250 nan 0.000 0.490 122 D N -1.404 118.976 120.400 -0.034 0.000 2.677 122 D HA 0.025 4.665 4.640 -0.000 0.000 0.298 122 D C 0.347 176.629 176.300 -0.029 0.000 1.250 122 D CA -0.421 53.568 54.000 -0.019 0.000 0.888 122 D CB 1.741 42.537 40.800 -0.007 0.000 1.397 122 D HN -0.260 nan 8.370 nan 0.000 0.461 123 V N 1.593 121.499 119.914 -0.015 0.000 2.490 123 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 123 V C 1.301 177.338 176.094 -0.096 0.000 1.061 123 V CA 1.885 64.157 62.300 -0.047 0.000 1.064 123 V CB -0.479 31.358 31.823 0.025 0.000 0.670 123 V HN 0.406 nan 8.190 nan 0.000 0.461 124 N N 0.501 119.168 118.700 -0.055 0.000 2.512 124 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 124 N C 1.193 176.670 175.510 -0.055 0.000 1.073 124 N CA 1.153 54.167 53.050 -0.060 0.000 0.911 124 N CB -0.281 38.189 38.487 -0.027 0.000 0.964 124 N HN 0.580 nan 8.380 nan 0.000 0.447 125 D N 0.093 120.463 120.400 -0.049 0.000 2.347 125 D HA 0.043 4.683 4.640 -0.000 0.000 0.213 125 D C 0.557 176.829 176.300 -0.047 0.000 0.985 125 D CA 0.091 54.073 54.000 -0.031 0.000 0.879 125 D CB 0.516 41.294 40.800 -0.036 0.000 0.919 125 D HN 0.235 nan 8.370 nan 0.000 0.526 126 L N 1.819 122.986 121.223 -0.094 0.000 2.426 126 L HA 0.164 4.504 4.340 -0.000 0.000 0.271 126 L C -2.036 174.776 176.870 -0.098 0.000 1.169 126 L CA -1.618 53.159 54.840 -0.105 0.000 0.836 126 L CB 0.150 42.089 42.059 -0.199 0.000 1.112 126 L HN -0.302 nan 8.230 nan 0.000 0.465 127 P HA -0.054 nan 4.420 nan 0.000 0.265 127 P C 0.314 177.562 177.300 -0.087 0.000 1.193 127 P CA -0.051 63.024 63.100 -0.041 0.000 0.765 127 P CB 0.494 32.192 31.700 -0.004 0.000 0.823 128 E N 3.340 123.497 120.200 -0.072 0.000 2.110 128 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 128 E C 1.151 177.720 176.600 -0.052 0.000 0.988 128 E CA 1.177 57.528 56.400 -0.083 0.000 0.804 128 E CB -0.388 29.283 29.700 -0.047 0.000 0.745 128 E HN 0.157 nan 8.360 nan 0.000 0.458 129 L N 0.834 122.044 121.223 -0.023 0.000 2.042 129 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 129 L C 2.557 179.436 176.870 0.014 0.000 1.076 129 L CA 1.286 56.127 54.840 0.001 0.000 0.749 129 L CB -1.284 40.779 42.059 0.007 0.000 0.893 129 L HN 0.335 nan 8.230 nan 0.000 0.432 130 L N -0.271 120.952 121.223 0.000 0.000 2.017 130 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 130 L C 2.482 179.376 176.870 0.040 0.000 1.073 130 L CA 1.817 56.671 54.840 0.023 0.000 0.745 130 L CB -0.582 41.486 42.059 0.014 0.000 0.894 130 L HN 0.178 nan 8.230 nan 0.000 0.432 131 K N -0.618 119.727 120.400 -0.092 0.000 2.097 131 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 131 K C 2.074 178.818 176.600 0.241 0.000 1.049 131 K CA 1.284 57.479 56.287 -0.154 0.000 0.933 131 K CB -0.388 31.632 32.500 -0.800 0.000 0.717 131 K HN 0.495 nan 8.250 nan 0.000 0.442 132 A N 1.364 124.269 122.820 0.141 0.000 1.902 132 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 132 A C 2.139 179.862 177.584 0.231 0.000 1.181 132 A CA 1.490 53.648 52.037 0.202 0.000 0.623 132 A CB -0.509 18.555 19.000 0.107 0.000 0.818 132 A HN 0.362 nan 8.150 nan 0.000 0.443 133 Q N -0.411 119.487 119.800 0.164 0.000 2.084 133 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 133 Q C 1.972 178.102 176.000 0.217 0.000 0.978 133 Q CA 1.618 57.505 55.803 0.141 0.000 0.844 133 Q CB -0.233 28.542 28.738 0.061 0.000 0.898 133 Q HN 0.720 nan 8.270 nan 0.000 0.426 134 I N 0.577 121.319 120.570 0.288 0.000 2.142 134 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 134 I C 2.480 178.877 176.117 0.466 0.000 1.078 134 I CA 1.065 62.596 61.300 0.385 0.000 1.343 134 I CB -0.456 37.880 38.000 0.561 0.000 1.046 134 I HN 0.262 nan 8.210 nan 0.000 0.405 135 A N -0.076 123.032 122.820 0.480 0.000 1.902 135 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 135 A C 2.357 180.112 177.584 0.285 0.000 1.181 135 A CA 1.840 54.085 52.037 0.347 0.000 0.623 135 A CB -1.099 18.108 19.000 0.344 0.000 0.818 135 A HN 0.541 nan 8.150 nan 0.000 0.443 136 H N -1.647 117.549 119.070 0.211 0.000 2.353 136 H HA -0.173 4.383 4.556 -0.000 0.000 0.300 136 H C 1.951 177.367 175.328 0.147 0.000 1.090 136 H CA 2.027 58.194 56.048 0.197 0.000 1.327 136 H CB -0.389 29.470 29.762 0.162 0.000 1.383 136 H HN 0.490 nan 8.280 nan 0.000 0.508 137 F N 0.812 120.740 119.950 -0.037 0.000 2.069 137 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 137 F C 2.050 177.602 175.800 -0.413 0.000 1.113 137 F CA 1.760 59.557 58.000 -0.338 0.000 1.214 137 F CB -0.856 37.776 39.000 -0.614 0.000 0.978 137 F HN 0.031 nan 8.300 nan 0.000 0.474 138 F N 0.982 120.894 119.950 -0.063 0.000 2.234 138 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 138 F C 2.335 178.060 175.800 -0.124 0.000 1.087 138 F CA 1.533 59.474 58.000 -0.097 0.000 1.340 138 F CB -0.877 38.127 39.000 0.007 0.000 1.031 138 F HN 0.071 nan 8.300 nan 0.000 0.500 139 E N -1.307 118.839 120.200 -0.089 0.000 2.204 139 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 139 E C 1.435 177.650 176.600 -0.642 0.000 0.989 139 E CA 1.139 57.331 56.400 -0.346 0.000 0.824 139 E CB -0.088 29.338 29.700 -0.458 0.000 0.756 139 E HN 0.502 nan 8.360 nan 0.000 0.477 140 H N -1.981 116.915 119.070 -0.290 0.000 3.255 140 H HA 0.013 4.569 4.556 -0.000 0.000 0.256 140 H C 1.404 176.550 175.328 -0.304 0.000 1.049 140 H CA 0.324 56.188 56.048 -0.306 0.000 1.202 140 H CB 0.321 29.831 29.762 -0.419 0.000 1.497 140 H HN 0.290 nan 8.280 nan 0.000 0.503 141 Y N 1.903 121.863 120.300 -0.568 0.000 2.421 141 Y HA 0.072 4.622 4.550 -0.000 0.000 0.292 141 Y C 1.210 176.908 175.900 -0.337 0.000 1.136 141 Y CA 0.527 58.244 58.100 -0.638 0.000 1.255 141 Y CB -0.229 37.462 38.460 -1.281 0.000 0.991 141 Y HN -0.159 nan 8.280 nan 0.000 0.552 142 K N 0.387 120.401 120.400 -0.643 0.000 2.410 142 K HA 0.025 4.344 4.320 -0.000 0.000 0.200 142 K C 0.570 177.030 176.600 -0.233 0.000 1.023 142 K CA 0.260 56.229 56.287 -0.529 0.000 1.149 142 K CB 0.153 32.325 32.500 -0.546 0.000 0.859 142 K HN 0.198 nan 8.250 nan 0.000 0.514 143 D N 0.976 121.283 120.400 -0.155 0.000 2.218 143 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 143 D C 1.067 177.337 176.300 -0.049 0.000 0.976 143 D CA 1.101 55.064 54.000 -0.063 0.000 0.853 143 D CB 0.267 41.070 40.800 0.005 0.000 0.939 143 D HN 0.223 nan 8.370 nan 0.000 0.481 144 L N 0.095 121.279 121.223 -0.065 0.000 2.769 144 L HA 0.243 4.582 4.340 -0.000 0.000 0.240 144 L C 0.470 177.313 176.870 -0.044 0.000 1.163 144 L CA -0.135 54.681 54.840 -0.040 0.000 0.962 144 L CB 0.426 42.469 42.059 -0.027 0.000 1.258 144 L HN -0.175 nan 8.230 nan 0.000 0.513 145 E N 2.005 122.163 120.200 -0.070 0.000 2.101 145 E HA 0.200 4.550 4.350 -0.000 0.000 0.260 145 E C -0.442 176.135 176.600 -0.039 0.000 0.897 145 E CA -0.547 55.814 56.400 -0.065 0.000 0.744 145 E CB 0.759 30.390 29.700 -0.115 0.000 1.140 145 E HN 0.072 nan 8.360 nan 0.000 0.419 146 K N 2.233 122.625 120.400 -0.015 0.000 2.451 146 K HA 0.112 4.432 4.320 -0.000 0.000 0.280 146 K C 0.808 177.421 176.600 0.021 0.000 1.020 146 K CA 0.968 57.258 56.287 0.006 0.000 1.008 146 K CB 0.670 33.174 32.500 0.007 0.000 0.917 146 K HN 0.884 nan 8.250 nan 0.000 0.478 147 G N 2.021 110.858 108.800 0.062 0.000 2.179 147 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 147 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 147 G C -0.278 174.681 174.900 0.100 0.000 0.977 147 G CA 0.118 45.282 45.100 0.106 0.000 0.641 147 G HN 0.407 nan 8.290 nan 0.000 0.533 148 K N 0.433 120.853 120.400 0.033 0.000 2.221 148 K HA 0.780 5.100 4.320 -0.000 0.000 0.258 148 K C 0.204 176.803 176.600 -0.002 0.000 0.944 148 K CA -0.776 55.449 56.287 -0.103 0.000 0.823 148 K CB 1.358 33.755 32.500 -0.173 0.000 1.113 148 K HN 0.674 nan 8.250 nan 0.000 0.431 149 W N -0.317 120.918 121.300 -0.108 0.000 2.989 149 W HA 0.663 5.323 4.660 -0.000 0.000 0.344 149 W C -1.712 174.760 176.519 -0.079 0.000 1.233 149 W CA -0.936 56.345 57.345 -0.106 0.000 1.187 149 W CB 0.452 29.863 29.460 -0.082 0.000 1.443 149 W HN 0.092 nan 8.180 nan 0.000 0.573 150 V N 1.849 121.967 119.914 0.341 0.000 2.888 150 V HA 0.410 4.530 4.120 -0.000 0.000 0.309 150 V C -0.935 175.353 176.094 0.323 0.000 1.114 150 V CA -0.732 61.713 62.300 0.241 0.000 0.940 150 V CB 2.029 33.915 31.823 0.104 0.000 1.021 150 V HN 0.453 nan 8.190 nan 0.000 0.426 151 K N 2.943 123.526 120.400 0.305 0.000 2.483 151 K HA 0.637 4.957 4.320 -0.000 0.000 0.256 151 K C -1.232 175.410 176.600 0.069 0.000 0.961 151 K CA -0.344 56.042 56.287 0.165 0.000 0.873 151 K CB 1.558 34.166 32.500 0.180 0.000 1.107 151 K HN 0.420 nan 8.250 nan 0.000 0.432 152 V N 5.039 124.965 119.914 0.019 0.000 2.498 152 V HA 0.180 4.300 4.120 -0.000 0.000 0.279 152 V C 0.706 176.781 176.094 -0.031 0.000 1.048 152 V CA -0.122 62.160 62.300 -0.029 0.000 0.967 152 V CB 1.418 33.221 31.823 -0.034 0.000 0.988 152 V HN 0.858 nan 8.190 nan 0.000 0.473 153 E N 2.624 122.788 120.200 -0.061 0.000 2.132 153 E HA 0.454 4.804 4.350 -0.000 0.000 0.193 153 E C 0.798 177.370 176.600 -0.048 0.000 0.951 153 E CA 0.883 57.258 56.400 -0.041 0.000 0.843 153 E CB 0.465 30.142 29.700 -0.038 0.000 0.807 153 E HN 0.958 nan 8.360 nan 0.000 0.467 154 G N -0.593 108.141 108.800 -0.111 0.000 2.353 154 G HA2 0.081 4.041 3.960 -0.000 0.000 0.308 154 G HA3 0.081 4.041 3.960 -0.000 0.000 0.308 154 G C -1.858 172.951 174.900 -0.151 0.000 1.418 154 G CA -1.144 43.906 45.100 -0.084 0.000 0.966 154 G HN 0.045 nan 8.290 nan 0.000 0.638 155 W N 0.931 122.253 121.300 0.036 0.000 2.238 155 W HA 0.592 5.252 4.660 -0.000 0.000 0.321 155 W C 0.802 177.335 176.519 0.024 0.000 1.293 155 W CA 0.127 57.492 57.345 0.033 0.000 1.204 155 W CB 0.969 30.453 29.460 0.039 0.000 1.167 155 W HN 0.570 nan 8.180 nan 0.000 0.553 156 E N 1.490 121.859 120.200 0.280 0.000 2.392 156 E HA 0.188 4.538 4.350 -0.000 0.000 0.269 156 E C -0.291 176.413 176.600 0.174 0.000 0.924 156 E CA -1.224 55.279 56.400 0.171 0.000 0.784 156 E CB 1.387 31.140 29.700 0.089 0.000 1.292 156 E HN 0.408 nan 8.360 nan 0.000 0.447 157 N N -0.033 118.732 118.700 0.108 0.000 2.366 157 N HA 0.146 4.886 4.740 -0.000 0.000 0.277 157 N C 0.627 176.177 175.510 0.067 0.000 1.275 157 N CA 0.196 53.295 53.050 0.081 0.000 0.964 157 N CB 0.178 38.696 38.487 0.052 0.000 1.167 157 N HN 0.497 nan 8.380 nan 0.000 0.568 158 A N -0.649 122.197 122.820 0.044 0.000 1.933 158 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 158 A C 2.005 179.603 177.584 0.023 0.000 1.175 158 A CA 2.004 54.059 52.037 0.030 0.000 0.628 158 A CB -1.114 17.893 19.000 0.011 0.000 0.814 158 A HN 0.887 nan 8.150 nan 0.000 0.444 159 E N 0.270 120.482 120.200 0.021 0.000 2.110 159 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 159 E C 1.935 178.547 176.600 0.019 0.000 0.988 159 E CA 1.512 57.921 56.400 0.015 0.000 0.804 159 E CB -0.409 29.299 29.700 0.014 0.000 0.745 159 E HN 0.469 nan 8.360 nan 0.000 0.458 160 A N 0.821 123.658 122.820 0.029 0.000 1.933 160 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 160 A C 2.445 180.045 177.584 0.027 0.000 1.175 160 A CA 1.850 53.904 52.037 0.029 0.000 0.628 160 A CB -0.991 18.032 19.000 0.038 0.000 0.814 160 A HN 0.415 nan 8.150 nan 0.000 0.444 161 A N -0.081 122.760 122.820 0.035 0.000 1.877 161 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 161 A C 2.110 179.704 177.584 0.017 0.000 1.186 161 A CA 1.872 53.928 52.037 0.030 0.000 0.620 161 A CB -0.442 18.584 19.000 0.044 0.000 0.822 161 A HN 0.534 nan 8.150 nan 0.000 0.443 162 K N -0.334 120.072 120.400 0.011 0.000 2.097 162 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 162 K C 2.267 178.869 176.600 0.004 0.000 1.049 162 K CA 1.082 57.369 56.287 0.000 0.000 0.933 162 K CB -0.314 32.182 32.500 -0.006 0.000 0.717 162 K HN 0.448 nan 8.250 nan 0.000 0.442 163 A N 1.333 124.159 122.820 0.010 0.000 1.933 163 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 163 A C 2.069 179.665 177.584 0.020 0.000 1.175 163 A CA 1.748 53.793 52.037 0.014 0.000 0.628 163 A CB -0.379 18.630 19.000 0.014 0.000 0.814 163 A HN 0.239 nan 8.150 nan 0.000 0.444 164 E N 0.442 120.653 120.200 0.018 0.000 2.077 164 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 164 E C 1.672 178.292 176.600 0.034 0.000 0.989 164 E CA 1.434 57.846 56.400 0.020 0.000 0.800 164 E CB -0.446 29.260 29.700 0.011 0.000 0.746 164 E HN 0.644 nan 8.360 nan 0.000 0.452 165 I N -0.517 120.071 120.570 0.030 0.000 2.179 165 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 165 I C 2.289 178.451 176.117 0.075 0.000 1.088 165 I CA 0.891 62.218 61.300 0.044 0.000 1.357 165 I CB -0.299 37.709 38.000 0.013 0.000 1.051 165 I HN 0.018 nan 8.210 nan 0.000 0.409 166 V N 1.019 120.961 119.914 0.047 0.000 2.287 166 V HA -0.328 3.791 4.120 -0.000 0.000 0.248 166 V C 2.720 178.886 176.094 0.120 0.000 1.053 166 V CA 2.101 64.443 62.300 0.070 0.000 1.027 166 V CB -1.052 30.788 31.823 0.030 0.000 0.646 166 V HN 0.518 nan 8.190 nan 0.000 0.447 167 A N 0.609 123.475 122.820 0.078 0.000 1.902 167 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 167 A C 2.550 180.181 177.584 0.078 0.000 1.181 167 A CA 2.460 54.537 52.037 0.066 0.000 0.623 167 A CB -0.758 18.265 19.000 0.039 0.000 0.818 167 A HN 0.702 nan 8.150 nan 0.000 0.443 168 S N -1.567 114.187 115.700 0.089 0.000 2.406 168 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 168 S C 1.828 176.500 174.600 0.119 0.000 1.020 168 S CA 1.191 59.440 58.200 0.082 0.000 0.965 168 S CB -0.686 62.560 63.200 0.076 0.000 0.798 168 S HN 0.486 nan 8.310 nan 0.000 0.488 169 F N 2.809 122.772 119.950 0.023 0.000 2.134 169 F HA 0.004 4.530 4.527 -0.000 0.000 0.299 169 F C 2.540 178.353 175.800 0.022 0.000 1.097 169 F CA 1.758 59.778 58.000 0.033 0.000 1.264 169 F CB -0.224 38.794 39.000 0.029 0.000 1.001 169 F HN 0.120 nan 8.300 nan 0.000 0.479 170 E N 0.196 120.484 120.200 0.146 0.000 2.110 170 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 170 E C 2.349 178.923 176.600 -0.043 0.000 0.988 170 E CA 1.006 57.429 56.400 0.038 0.000 0.804 170 E CB -0.492 29.259 29.700 0.084 0.000 0.745 170 E HN 0.439 nan 8.360 nan 0.000 0.458 171 R N 0.599 121.086 120.500 -0.023 0.000 2.081 171 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 171 R C 2.195 178.452 176.300 -0.073 0.000 1.131 171 R CA 1.407 57.486 56.100 -0.035 0.000 0.960 171 R CB -0.123 30.168 30.300 -0.016 0.000 0.856 171 R HN 0.118 nan 8.270 nan 0.000 0.436 172 A N 0.827 123.578 122.820 -0.114 0.000 1.929 172 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 172 A C 2.037 179.512 177.584 -0.180 0.000 1.176 172 A CA 1.377 53.331 52.037 -0.138 0.000 0.628 172 A CB -0.378 18.535 19.000 -0.145 0.000 0.816 172 A HN 0.351 nan 8.150 nan 0.000 0.444 173 K N -0.354 119.889 120.400 -0.262 0.000 2.097 173 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 173 K C 1.100 177.623 176.600 -0.129 0.000 1.049 173 K CA 1.832 57.972 56.287 -0.246 0.000 0.933 173 K CB -0.169 32.155 32.500 -0.294 0.000 0.717 173 K HN 0.566 nan 8.250 nan 0.000 0.442 174 N N -0.217 118.425 118.700 -0.097 0.000 2.236 174 N HA 0.015 4.755 4.740 -0.000 0.000 0.196 174 N C -0.601 174.881 175.510 -0.047 0.000 1.114 174 N CA -0.109 52.907 53.050 -0.058 0.000 0.859 174 N CB 0.696 39.159 38.487 -0.040 0.000 0.982 174 N HN 0.084 nan 8.380 nan 0.000 0.493 175 K N 0.000 120.368 120.400 -0.053 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 175 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543