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 1u1y_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.041 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 S N 0.470 116.202 115.700 0.053 0.000 3.431 2 S HA -0.056 4.414 4.470 -0.000 0.000 0.884 2 S C -0.036 174.617 174.600 0.087 0.000 0.414 2 S CA 0.549 58.788 58.200 0.066 0.000 1.396 2 S CB -1.760 61.470 63.200 0.050 0.000 0.842 2 S HN 1.113 nan 8.310 nan 0.000 1.090 3 N N 2.658 121.426 118.700 0.114 0.000 2.353 3 N HA 0.047 4.787 4.740 -0.000 0.000 0.185 3 N C 0.431 176.116 175.510 0.292 0.000 1.098 3 N CA -0.306 52.834 53.050 0.150 0.000 0.872 3 N CB 0.111 38.667 38.487 0.116 0.000 0.970 3 N HN 0.455 nan 8.380 nan 0.000 0.467 4 F N 4.206 124.176 119.950 0.034 0.000 2.678 4 F HA 0.155 4.682 4.527 -0.000 0.000 0.358 4 F C 0.425 176.258 175.800 0.055 0.000 1.256 4 F CA -0.659 57.333 58.000 -0.013 0.000 1.278 4 F CB -1.248 37.552 39.000 -0.334 0.000 1.681 4 F HN -0.000 nan 8.300 nan 0.000 0.661 5 T N 0.972 115.767 114.554 0.402 0.000 2.907 5 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 5 T C -0.392 174.609 174.700 0.502 0.000 1.066 5 T CA -1.056 61.192 62.100 0.247 0.000 1.012 5 T CB 1.884 70.854 68.868 0.170 0.000 1.184 5 T HN 0.489 nan 8.240 nan 0.000 0.522 6 Q N 0.770 120.755 119.800 0.308 0.000 2.417 6 Q HA 0.547 4.887 4.340 -0.000 0.000 0.241 6 Q C -0.959 175.249 176.000 0.347 0.000 1.008 6 Q CA -0.693 55.305 55.803 0.326 0.000 0.901 6 Q CB 0.345 29.155 28.738 0.119 0.000 1.259 6 Q HN 0.779 nan 8.270 nan 0.000 0.489 7 F N -2.316 117.641 119.950 0.011 0.000 2.741 7 F HA 0.575 5.102 4.527 -0.000 0.000 0.313 7 F C -1.775 173.972 175.800 -0.089 0.000 1.153 7 F CA -1.528 56.438 58.000 -0.057 0.000 0.931 7 F CB 0.732 39.666 39.000 -0.110 0.000 1.335 7 F HN 0.254 nan 8.300 nan 0.000 0.460 8 V N 3.111 123.041 119.914 0.027 0.000 2.408 8 V HA 0.155 4.275 4.120 -0.000 0.000 0.267 8 V C 0.595 176.629 176.094 -0.099 0.000 1.047 8 V CA -0.147 62.089 62.300 -0.107 0.000 0.937 8 V CB 0.719 32.521 31.823 -0.035 0.000 0.999 8 V HN 0.883 nan 8.190 nan 0.000 0.472 9 L N 6.472 127.509 121.223 -0.310 0.000 2.102 9 L HA 0.235 4.575 4.340 -0.000 0.000 0.202 9 L C 0.765 177.552 176.870 -0.139 0.000 1.076 9 L CA 1.709 56.416 54.840 -0.222 0.000 0.761 9 L CB 0.494 42.335 42.059 -0.363 0.000 0.921 9 L HN 0.445 nan 8.230 nan 0.000 0.444 10 V N 1.317 121.103 119.914 -0.214 0.000 2.326 10 V HA 0.288 4.408 4.120 -0.000 0.000 0.281 10 V C -0.981 175.047 176.094 -0.110 0.000 1.015 10 V CA -0.922 61.289 62.300 -0.149 0.000 0.823 10 V CB 1.032 32.731 31.823 -0.206 0.000 1.009 10 V HN 0.109 nan 8.190 nan 0.000 0.436 11 D N 4.170 124.534 120.400 -0.060 0.000 2.339 11 D HA 0.186 4.826 4.640 -0.000 0.000 0.241 11 D C 0.328 176.609 176.300 -0.033 0.000 1.183 11 D CA -0.026 53.948 54.000 -0.043 0.000 0.859 11 D CB 0.812 41.598 40.800 -0.024 0.000 1.067 11 D HN 0.406 nan 8.370 nan 0.000 0.484 12 N N 2.459 121.138 118.700 -0.035 0.000 2.328 12 N HA 0.219 4.959 4.740 -0.000 0.000 0.247 12 N C 0.331 175.831 175.510 -0.018 0.000 1.165 12 N CA -0.004 53.032 53.050 -0.023 0.000 0.873 12 N CB 0.806 39.279 38.487 -0.024 0.000 1.125 12 N HN 0.664 nan 8.380 nan 0.000 0.513 13 G N 0.398 109.187 108.800 -0.017 0.000 2.385 13 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.294 13 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.294 13 G C 1.104 175.995 174.900 -0.015 0.000 1.070 13 G CA 0.518 45.609 45.100 -0.013 0.000 1.172 13 G HN 0.614 nan 8.290 nan 0.000 0.516 14 G N -0.613 108.176 108.800 -0.018 0.000 2.746 14 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.236 14 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.236 14 G C 1.075 175.963 174.900 -0.020 0.000 1.172 14 G CA 1.816 46.905 45.100 -0.018 0.000 0.736 14 G HN 2.301 nan 8.290 nan 0.000 0.519 15 T N -0.015 114.529 114.554 -0.017 0.000 2.770 15 T HA 0.595 4.945 4.350 -0.000 0.000 0.297 15 T C 1.059 175.748 174.700 -0.018 0.000 0.997 15 T CA 1.278 63.368 62.100 -0.016 0.000 0.949 15 T CB 0.376 69.238 68.868 -0.010 0.000 0.941 15 T HN 2.213 nan 8.240 nan 0.000 0.457 16 G N 4.207 112.993 108.800 -0.023 0.000 2.134 16 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.209 16 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.209 16 G C -0.283 174.590 174.900 -0.045 0.000 0.993 16 G CA -0.320 44.766 45.100 -0.024 0.000 0.669 16 G HN 0.708 nan 8.290 nan 0.000 0.519 17 D N -0.161 120.205 120.400 -0.057 0.000 2.399 17 D HA 0.447 5.087 4.640 -0.000 0.000 0.241 17 D C 0.531 176.751 176.300 -0.133 0.000 1.133 17 D CA 0.152 54.099 54.000 -0.087 0.000 0.890 17 D CB 1.734 42.489 40.800 -0.074 0.000 1.201 17 D HN 0.142 nan 8.370 nan 0.000 0.432 18 V N 2.293 122.079 119.914 -0.214 0.000 2.334 18 V HA 0.259 4.378 4.120 -0.000 0.000 0.281 18 V C 0.477 176.378 176.094 -0.323 0.000 1.016 18 V CA -0.471 61.631 62.300 -0.330 0.000 0.832 18 V CB 1.580 33.004 31.823 -0.665 0.000 0.999 18 V HN 0.459 nan 8.190 nan 0.000 0.439 19 T N 4.464 118.869 114.554 -0.247 0.000 2.867 19 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 19 T C -0.522 174.020 174.700 -0.263 0.000 1.000 19 T CA -0.216 61.738 62.100 -0.244 0.000 1.042 19 T CB 1.822 70.604 68.868 -0.142 0.000 0.973 19 T HN 0.354 nan 8.240 nan 0.000 0.465 20 V N 2.319 122.008 119.914 -0.375 0.000 2.604 20 V HA 0.843 4.963 4.120 -0.000 0.000 0.305 20 V C -0.451 175.592 176.094 -0.085 0.000 1.043 20 V CA -0.492 61.640 62.300 -0.280 0.000 0.888 20 V CB 1.619 33.141 31.823 -0.501 0.000 0.995 20 V HN 1.078 nan 8.190 nan 0.000 0.429 21 A N 6.921 129.812 122.820 0.117 0.000 2.413 21 A HA 0.968 5.288 4.320 -0.000 0.000 0.307 21 A C -2.972 174.702 177.584 0.150 0.000 1.087 21 A CA -2.046 50.109 52.037 0.196 0.000 0.750 21 A CB 1.944 20.968 19.000 0.041 0.000 1.296 21 A HN 0.613 nan 8.150 nan 0.000 0.423 22 P HA 0.016 nan 4.420 nan 0.000 0.260 22 P C 0.553 177.694 177.300 -0.265 0.000 1.172 22 P CA 0.952 63.700 63.100 -0.587 0.000 0.760 22 P CB 0.674 31.621 31.700 -1.255 0.000 0.773 23 S N 0.860 116.494 115.700 -0.109 0.000 2.744 23 S HA 0.250 4.720 4.470 -0.000 0.000 0.265 23 S C 0.296 174.922 174.600 0.044 0.000 1.065 23 S CA -0.207 57.985 58.200 -0.013 0.000 1.191 23 S CB 0.026 63.254 63.200 0.047 0.000 1.150 23 S HN 0.425 nan 8.310 nan 0.000 0.646 24 N N -0.454 118.314 118.700 0.113 0.000 2.815 24 N HA 0.414 5.154 4.740 -0.000 0.000 0.253 24 N C -2.122 173.578 175.510 0.317 0.000 1.202 24 N CA -0.510 52.641 53.050 0.169 0.000 0.925 24 N CB 1.320 39.882 38.487 0.125 0.000 1.622 24 N HN 0.046 nan 8.380 nan 0.000 0.497 25 F N 1.096 121.087 119.950 0.067 0.000 2.856 25 F HA 0.545 5.072 4.527 0.000 0.000 0.333 25 F C 0.101 175.896 175.800 -0.008 0.000 1.200 25 F CA -0.423 57.590 58.000 0.022 0.000 1.128 25 F CB -0.015 39.044 39.000 0.098 0.000 1.172 25 F HN 0.563 nan 8.300 nan 0.000 0.511 26 A N 1.082 123.934 122.820 0.053 0.000 2.520 26 A HA 0.242 4.562 4.320 -0.000 0.000 0.245 26 A C 1.093 178.605 177.584 -0.119 0.000 1.072 26 A CA 0.559 52.572 52.037 -0.041 0.000 0.761 26 A CB -0.196 18.806 19.000 0.003 0.000 1.004 26 A HN 0.490 nan 8.150 nan 0.000 0.499 27 N N 0.747 119.348 118.700 -0.165 0.000 2.741 27 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 27 N C 1.020 176.384 175.510 -0.242 0.000 1.115 27 N CA 2.202 55.151 53.050 -0.169 0.000 0.724 27 N CB -1.263 37.167 38.487 -0.095 0.000 1.090 27 N HN 2.057 nan 8.380 nan 0.000 0.558 28 G N -2.018 106.507 108.800 -0.458 0.000 2.212 28 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.266 28 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.266 28 G C 0.093 174.806 174.900 -0.312 0.000 0.978 28 G CA 0.432 45.207 45.100 -0.542 0.000 0.632 28 G HN 0.474 nan 8.290 nan 0.000 0.537 29 V N 1.948 121.762 119.914 -0.167 0.000 2.389 29 V HA 0.629 4.749 4.120 -0.000 0.000 0.264 29 V C 0.972 177.109 176.094 0.071 0.000 1.049 29 V CA -0.129 62.162 62.300 -0.015 0.000 0.932 29 V CB 0.832 32.662 31.823 0.012 0.000 1.011 29 V HN 1.001 nan 8.190 nan 0.000 0.475 30 A N 4.988 127.832 122.820 0.040 0.000 2.401 30 A HA 0.578 4.898 4.320 -0.000 0.000 0.259 30 A C 0.110 177.604 177.584 -0.150 0.000 1.103 30 A CA -0.249 51.614 52.037 -0.291 0.000 0.789 30 A CB 0.425 18.851 19.000 -0.957 0.000 1.035 30 A HN 0.860 nan 8.150 nan 0.000 0.491 31 E N 2.280 122.424 120.200 -0.094 0.000 2.293 31 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 31 E C -1.692 175.010 176.600 0.169 0.000 0.879 31 E CA -0.564 55.931 56.400 0.158 0.000 0.756 31 E CB 1.318 31.122 29.700 0.173 0.000 1.208 31 E HN 0.753 nan 8.360 nan 0.000 0.428 32 W N 5.050 126.499 121.300 0.249 0.000 2.915 32 W HA 0.530 5.190 4.660 -0.000 0.000 0.337 32 W C -0.351 176.225 176.519 0.097 0.000 1.102 32 W CA -0.749 56.705 57.345 0.181 0.000 1.224 32 W CB 1.725 31.301 29.460 0.194 0.000 1.416 32 W HN 0.483 nan 8.180 nan 0.000 0.503 33 I N -0.497 120.233 120.570 0.267 0.000 2.994 33 I HA 0.588 4.758 4.170 -0.000 0.000 0.306 33 I C 0.120 176.300 176.117 0.104 0.000 1.195 33 I CA -0.880 60.523 61.300 0.170 0.000 1.001 33 I CB 1.839 39.919 38.000 0.133 0.000 1.244 33 I HN 0.209 nan 8.210 nan 0.000 0.437 34 S N 1.664 117.425 115.700 0.102 0.000 2.655 34 S HA 0.339 4.809 4.470 -0.000 0.000 0.265 34 S C 0.348 174.981 174.600 0.055 0.000 1.240 34 S CA -0.640 57.596 58.200 0.060 0.000 0.986 34 S CB 1.282 64.554 63.200 0.120 0.000 0.985 34 S HN 0.651 nan 8.310 nan 0.000 0.562 35 S N 2.230 117.948 115.700 0.031 0.000 4.139 35 S HA 0.310 4.780 4.470 -0.000 0.000 0.215 35 S C -0.423 174.195 174.600 0.030 0.000 1.390 35 S CA -0.548 57.665 58.200 0.022 0.000 0.885 35 S CB -1.764 61.439 63.200 0.005 0.000 1.560 35 S HN 0.593 nan 8.310 nan 0.000 0.449 36 N N 0.179 118.901 118.700 0.036 0.000 2.972 36 N HA 0.275 5.014 4.740 -0.000 0.000 0.262 36 N C -0.891 174.628 175.510 0.015 0.000 1.478 36 N CA -0.664 52.401 53.050 0.026 0.000 0.841 36 N CB 1.483 39.993 38.487 0.039 0.000 1.512 36 N HN 0.431 nan 8.380 nan 0.000 0.548 37 S N -0.213 115.486 115.700 -0.002 0.000 2.579 37 S HA 0.198 4.668 4.470 -0.000 0.000 0.275 37 S C 1.075 175.675 174.600 0.001 0.000 1.345 37 S CA -0.368 57.827 58.200 -0.007 0.000 1.031 37 S CB 1.188 64.372 63.200 -0.027 0.000 0.892 37 S HN 0.457 nan 8.310 nan 0.000 0.529 38 R N 0.888 121.394 120.500 0.009 0.000 2.241 38 R HA -0.074 4.266 4.340 -0.000 0.000 0.224 38 R C 2.155 178.462 176.300 0.012 0.000 1.101 38 R CA 1.249 57.361 56.100 0.021 0.000 0.995 38 R CB -0.502 29.817 30.300 0.031 0.000 0.870 38 R HN 0.913 nan 8.270 nan 0.000 0.463 39 S N -0.551 115.144 115.700 -0.008 0.000 2.527 39 S HA -0.030 4.440 4.470 -0.000 0.000 0.222 39 S C 1.380 175.952 174.600 -0.047 0.000 0.985 39 S CA 0.289 58.477 58.200 -0.020 0.000 0.921 39 S CB 0.349 63.526 63.200 -0.039 0.000 0.772 39 S HN 0.318 nan 8.310 nan 0.000 0.529 40 Q N 0.287 120.055 119.800 -0.053 0.000 2.149 40 Q HA 0.501 4.841 4.340 -0.000 0.000 0.221 40 Q C 0.278 176.236 176.000 -0.069 0.000 0.807 40 Q CA -0.093 55.664 55.803 -0.075 0.000 1.000 40 Q CB 1.159 29.849 28.738 -0.080 0.000 1.157 40 Q HN 0.614 nan 8.270 nan 0.000 0.487 41 A N 0.352 123.154 122.820 -0.029 0.000 2.287 41 A HA 0.416 4.736 4.320 -0.000 0.000 0.273 41 A C -1.034 176.542 177.584 -0.013 0.000 1.091 41 A CA -0.156 51.900 52.037 0.031 0.000 0.817 41 A CB 0.236 19.276 19.000 0.066 0.000 1.069 41 A HN 0.210 nan 8.150 nan 0.000 0.492 42 Y N 0.446 120.744 120.300 -0.004 0.000 2.327 42 Y HA 0.461 5.011 4.550 -0.000 0.000 0.336 42 Y C 0.577 176.490 175.900 0.023 0.000 1.035 42 Y CA 0.442 58.537 58.100 -0.009 0.000 1.165 42 Y CB 1.281 39.719 38.460 -0.036 0.000 1.181 42 Y HN 0.672 nan 8.280 nan 0.000 0.494 43 K N 2.355 122.853 120.400 0.164 0.000 2.316 43 K HA 0.825 5.144 4.320 -0.000 0.000 0.251 43 K C -1.935 174.789 176.600 0.207 0.000 0.934 43 K CA -0.716 55.681 56.287 0.182 0.000 0.802 43 K CB 1.480 34.070 32.500 0.150 0.000 1.171 43 K HN 0.461 nan 8.250 nan 0.000 0.426 44 V N 2.687 122.775 119.914 0.291 0.000 2.623 44 V HA 0.417 4.537 4.120 -0.000 0.000 0.304 44 V C -0.754 175.639 176.094 0.499 0.000 1.054 44 V CA -0.764 61.734 62.300 0.330 0.000 0.882 44 V CB 1.787 33.767 31.823 0.262 0.000 1.002 44 V HN 1.013 nan 8.190 nan 0.000 0.424 45 T N 0.655 115.437 114.554 0.381 0.000 2.893 45 T HA 0.782 5.132 4.350 -0.000 0.000 0.291 45 T C -0.828 174.073 174.700 0.335 0.000 1.028 45 T CA -0.745 61.578 62.100 0.371 0.000 0.995 45 T CB 1.818 70.826 68.868 0.233 0.000 1.051 45 T HN 0.900 nan 8.240 nan 0.000 0.470 46 C N 2.424 121.923 119.300 0.332 0.000 2.985 46 C HA 0.943 5.403 4.460 -0.000 0.000 0.314 46 C C -1.031 174.075 174.990 0.193 0.000 1.215 46 C CA 0.227 59.412 59.018 0.277 0.000 1.414 46 C CB 0.798 28.753 27.740 0.359 0.000 1.842 46 C HN 1.582 nan 8.230 nan 0.000 0.477 47 S N 3.246 119.050 115.700 0.172 0.000 2.552 47 S HA 0.792 5.261 4.470 -0.000 0.000 0.272 47 S C -1.489 173.120 174.600 0.016 0.000 1.150 47 S CA -0.575 57.674 58.200 0.083 0.000 0.849 47 S CB 0.926 64.146 63.200 0.034 0.000 1.113 47 S HN 1.431 nan 8.310 nan 0.000 0.458 48 V N 1.375 121.222 119.914 -0.113 0.000 2.769 48 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 48 V C -0.100 175.860 176.094 -0.224 0.000 1.061 48 V CA -0.916 61.178 62.300 -0.342 0.000 0.931 48 V CB 1.455 32.936 31.823 -0.569 0.000 1.010 48 V HN 1.292 nan 8.190 nan 0.000 0.433 49 R N 2.033 122.394 120.500 -0.230 0.000 2.716 49 R HA 0.579 4.919 4.340 -0.000 0.000 0.271 49 R C -1.437 174.778 176.300 -0.141 0.000 1.028 49 R CA -0.934 55.077 56.100 -0.148 0.000 0.883 49 R CB 2.012 32.252 30.300 -0.099 0.000 1.250 49 R HN 0.612 nan 8.270 nan 0.000 0.465 50 Q N 1.394 121.130 119.800 -0.106 0.000 2.441 50 Q HA 0.175 4.515 4.340 -0.000 0.000 0.234 50 Q C 0.197 176.157 176.000 -0.068 0.000 1.078 50 Q CA -0.028 55.721 55.803 -0.091 0.000 0.907 50 Q CB 1.203 29.892 28.738 -0.082 0.000 1.269 50 Q HN 0.787 nan 8.270 nan 0.000 0.502 51 S N 1.753 117.417 115.700 -0.060 0.000 2.382 51 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 51 S C 0.851 175.431 174.600 -0.033 0.000 1.027 51 S CA 0.832 59.008 58.200 -0.040 0.000 0.991 51 S CB -0.216 62.967 63.200 -0.028 0.000 0.823 51 S HN 0.673 nan 8.310 nan 0.000 0.469 52 S N -0.820 114.858 115.700 -0.037 0.000 2.752 52 S HA 0.802 5.272 4.470 -0.000 0.000 0.284 52 S C 0.837 175.413 174.600 -0.040 0.000 1.189 52 S CA -0.391 57.791 58.200 -0.030 0.000 0.835 52 S CB 0.801 63.991 63.200 -0.017 0.000 1.192 52 S HN 0.474 nan 8.310 nan 0.000 0.506 53 A N 0.802 123.603 122.820 -0.032 0.000 1.940 53 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 53 A C 2.165 179.709 177.584 -0.066 0.000 1.176 53 A CA 1.986 53.999 52.037 -0.040 0.000 0.631 53 A CB -0.925 18.064 19.000 -0.020 0.000 0.814 53 A HN 0.874 nan 8.150 nan 0.000 0.446 54 Q N -0.999 118.770 119.800 -0.052 0.000 2.319 54 Q HA 0.116 4.456 4.340 -0.000 0.000 0.209 54 Q C -0.719 175.221 176.000 -0.100 0.000 0.884 54 Q CA 0.138 55.890 55.803 -0.085 0.000 0.938 54 Q CB 0.025 28.774 28.738 0.019 0.000 1.098 54 Q HN 0.508 nan 8.270 nan 0.000 0.517 55 N N 0.888 119.548 118.700 -0.066 0.000 2.272 55 N HA 0.426 5.166 4.740 -0.000 0.000 0.305 55 N C -1.064 174.406 175.510 -0.067 0.000 1.103 55 N CA -0.497 52.522 53.050 -0.052 0.000 0.791 55 N CB 2.009 40.485 38.487 -0.017 0.000 1.356 55 N HN 0.041 nan 8.380 nan 0.000 0.486 56 R N 0.743 121.206 120.500 -0.062 0.000 2.732 56 R HA 0.479 4.819 4.340 -0.000 0.000 0.278 56 R C -0.572 175.685 176.300 -0.072 0.000 0.976 56 R CA -0.655 55.388 56.100 -0.095 0.000 0.963 56 R CB 2.181 32.415 30.300 -0.109 0.000 1.150 56 R HN 0.442 nan 8.270 nan 0.000 0.478 57 K N 2.350 122.674 120.400 -0.126 0.000 2.535 57 K HA 0.280 4.600 4.320 -0.000 0.000 0.250 57 K C -1.716 174.812 176.600 -0.119 0.000 0.948 57 K CA -0.549 55.703 56.287 -0.057 0.000 0.796 57 K CB 1.332 33.817 32.500 -0.025 0.000 1.216 57 K HN 0.451 nan 8.250 nan 0.000 0.432 58 Y N 1.089 121.395 120.300 0.009 0.000 2.342 58 Y HA 0.285 4.835 4.550 -0.000 0.000 0.334 58 Y C 0.155 176.069 175.900 0.024 0.000 1.067 58 Y CA -0.197 57.913 58.100 0.017 0.000 1.128 58 Y CB 2.338 40.809 38.460 0.018 0.000 1.200 58 Y HN 0.370 nan 8.280 nan 0.000 0.464 59 T N 5.578 120.240 114.554 0.180 0.000 2.791 59 T HA 0.584 4.934 4.350 -0.000 0.000 0.288 59 T C -0.646 174.143 174.700 0.149 0.000 0.999 59 T CA -0.461 61.717 62.100 0.129 0.000 0.952 59 T CB 0.194 69.111 68.868 0.082 0.000 0.938 59 T HN 0.340 nan 8.240 nan 0.000 0.444 60 I N 3.326 123.975 120.570 0.131 0.000 2.465 60 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 60 I C -0.072 176.117 176.117 0.120 0.000 1.014 60 I CA -0.719 60.659 61.300 0.130 0.000 1.093 60 I CB 1.849 39.906 38.000 0.094 0.000 1.267 60 I HN 0.268 nan 8.210 nan 0.000 0.431 61 K N 4.989 125.475 120.400 0.143 0.000 2.371 61 K HA 0.830 5.150 4.320 -0.000 0.000 0.251 61 K C -1.536 175.157 176.600 0.155 0.000 0.934 61 K CA -0.806 55.568 56.287 0.144 0.000 0.798 61 K CB 3.032 35.622 32.500 0.150 0.000 1.204 61 K HN 0.242 nan 8.250 nan 0.000 0.427 62 V N 1.992 121.990 119.914 0.139 0.000 2.760 62 V HA 0.322 4.442 4.120 -0.000 0.000 0.309 62 V C -0.953 175.195 176.094 0.091 0.000 1.077 62 V CA -0.883 61.491 62.300 0.124 0.000 0.910 62 V CB 2.029 33.913 31.823 0.102 0.000 1.008 62 V HN 0.748 nan 8.190 nan 0.000 0.424 63 E N 2.522 122.754 120.200 0.053 0.000 2.199 63 E HA 0.671 5.021 4.350 -0.000 0.000 0.265 63 E C -1.528 174.987 176.600 -0.142 0.000 0.882 63 E CA -0.541 55.806 56.400 -0.088 0.000 0.759 63 E CB 2.612 32.270 29.700 -0.070 0.000 1.148 63 E HN 0.451 nan 8.360 nan 0.000 0.412 64 V N 4.980 124.753 119.914 -0.235 0.000 2.487 64 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 64 V C -2.170 173.705 176.094 -0.365 0.000 1.028 64 V CA -1.935 60.174 62.300 -0.318 0.000 0.860 64 V CB 1.628 33.365 31.823 -0.143 0.000 0.991 64 V HN 0.595 nan 8.190 nan 0.000 0.427 65 P HA 0.221 nan 4.420 nan 0.000 0.278 65 P C -0.952 176.271 177.300 -0.129 0.000 1.238 65 P CA -0.644 62.292 63.100 -0.273 0.000 0.794 65 P CB 1.148 32.662 31.700 -0.310 0.000 0.955 66 K N 2.135 122.555 120.400 0.034 0.000 2.312 66 K HA 0.204 4.524 4.320 -0.000 0.000 0.287 66 K C 0.384 177.095 176.600 0.186 0.000 1.062 66 K CA -0.417 55.915 56.287 0.075 0.000 0.934 66 K CB 0.480 32.999 32.500 0.033 0.000 1.027 66 K HN 0.131 nan 8.250 nan 0.000 0.478 67 V N 3.439 123.419 119.914 0.110 0.000 2.949 67 V HA 0.059 4.179 4.120 -0.000 0.000 0.245 67 V C 0.724 176.910 176.094 0.154 0.000 1.086 67 V CA 0.653 63.030 62.300 0.128 0.000 1.097 67 V CB -0.025 31.849 31.823 0.086 0.000 0.762 67 V HN 0.900 nan 8.190 nan 0.000 0.470 68 A N 1.238 124.125 122.820 0.111 0.000 2.545 68 A HA 0.326 4.646 4.320 -0.000 0.000 0.253 68 A C 1.363 179.046 177.584 0.166 0.000 1.074 68 A CA 0.931 53.023 52.037 0.093 0.000 0.760 68 A CB -0.715 18.303 19.000 0.031 0.000 1.005 68 A HN 1.476 nan 8.150 nan 0.000 0.506 69 T N -0.705 113.943 114.554 0.156 0.000 5.334 69 T HA -0.301 4.049 4.350 -0.000 0.000 0.288 69 T C 0.260 175.134 174.700 0.291 0.000 1.733 69 T CA 1.648 63.867 62.100 0.198 0.000 2.925 69 T CB -2.480 66.504 68.868 0.194 0.000 1.649 69 T HN 1.681 nan 8.240 nan 0.000 1.007 70 Q N 0.566 120.518 119.800 0.254 0.000 2.421 70 Q HA 0.426 4.766 4.340 -0.000 0.000 0.255 70 Q C -0.834 175.134 176.000 -0.053 0.000 1.013 70 Q CA 0.292 56.132 55.803 0.061 0.000 0.895 70 Q CB 0.740 29.519 28.738 0.069 0.000 1.271 70 Q HN 0.488 nan 8.270 nan 0.000 0.460 71 T N 3.512 117.955 114.554 -0.185 0.000 2.893 71 T HA 0.263 4.613 4.350 -0.000 0.000 0.324 71 T C -0.629 173.992 174.700 -0.133 0.000 1.082 71 T CA -0.578 61.446 62.100 -0.127 0.000 0.983 71 T CB 0.830 69.615 68.868 -0.138 0.000 1.005 71 T HN 0.488 nan 8.240 nan 0.000 0.475 72 V N 3.179 123.045 119.914 -0.079 0.000 2.539 72 V HA 0.251 4.371 4.120 -0.000 0.000 0.300 72 V C 1.656 177.709 176.094 -0.069 0.000 1.019 72 V CA 1.270 63.531 62.300 -0.065 0.000 1.160 72 V CB -0.272 31.531 31.823 -0.033 0.000 0.901 72 V HN 1.221 nan 8.190 nan 0.000 0.481 73 G N 3.434 112.188 108.800 -0.076 0.000 2.184 73 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.264 73 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.264 73 G C 0.519 175.370 174.900 -0.083 0.000 0.975 73 G CA 0.065 45.125 45.100 -0.067 0.000 0.642 73 G HN 1.373 nan 8.290 nan 0.000 0.536 74 G N -1.286 107.443 108.800 -0.119 0.000 2.522 74 G HA2 0.605 4.565 3.960 -0.000 0.000 0.304 74 G HA3 0.605 4.565 3.960 -0.000 0.000 0.304 74 G C -0.075 174.731 174.900 -0.158 0.000 1.210 74 G CA -0.012 45.010 45.100 -0.129 0.000 0.960 74 G HN 0.873 nan 8.290 nan 0.000 0.497 75 V N 1.075 120.907 119.914 -0.135 0.000 2.353 75 V HA 0.229 4.349 4.120 -0.000 0.000 0.264 75 V C -0.111 175.873 176.094 -0.183 0.000 1.049 75 V CA -0.158 62.064 62.300 -0.130 0.000 0.896 75 V CB 0.481 32.260 31.823 -0.073 0.000 1.025 75 V HN 0.695 nan 8.190 nan 0.000 0.475 76 E N 5.226 125.255 120.200 -0.285 0.000 2.113 76 E HA 0.568 4.918 4.350 -0.000 0.000 0.273 76 E C -1.191 175.314 176.600 -0.158 0.000 0.924 76 E CA -0.646 55.499 56.400 -0.426 0.000 0.764 76 E CB 1.700 30.681 29.700 -1.197 0.000 1.104 76 E HN 0.306 nan 8.360 nan 0.000 0.406 77 L N 3.977 125.226 121.223 0.043 0.000 2.370 77 L HA 0.531 4.871 4.340 -0.000 0.000 0.266 77 L C -2.128 174.887 176.870 0.242 0.000 1.002 77 L CA -2.437 52.488 54.840 0.141 0.000 0.818 77 L CB 0.958 43.061 42.059 0.073 0.000 1.325 77 L HN 0.465 nan 8.230 nan 0.000 0.418 78 P HA 0.217 nan 4.420 nan 0.000 0.278 78 P C 0.936 178.385 177.300 0.249 0.000 1.238 78 P CA -0.425 62.776 63.100 0.170 0.000 0.794 78 P CB 1.382 33.149 31.700 0.111 0.000 0.955 79 V N 2.218 122.245 119.914 0.188 0.000 2.380 79 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 79 V C 2.558 178.793 176.094 0.236 0.000 1.063 79 V CA 2.640 65.066 62.300 0.209 0.000 1.055 79 V CB -1.439 30.474 31.823 0.150 0.000 0.657 79 V HN 0.784 nan 8.190 nan 0.000 0.455 80 A N -0.389 122.542 122.820 0.185 0.000 2.070 80 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 80 A C 2.266 179.915 177.584 0.108 0.000 1.159 80 A CA 1.794 53.934 52.037 0.172 0.000 0.656 80 A CB -0.472 18.595 19.000 0.112 0.000 0.800 80 A HN 0.603 nan 8.150 nan 0.000 0.453 81 A N -2.521 120.338 122.820 0.065 0.000 2.169 81 A HA 0.137 4.457 4.320 -0.000 0.000 0.212 81 A C 1.334 178.727 177.584 -0.317 0.000 1.153 81 A CA 0.474 52.428 52.037 -0.138 0.000 0.756 81 A CB -0.498 18.375 19.000 -0.212 0.000 0.813 81 A HN 0.701 nan 8.150 nan 0.000 0.471 82 W N 0.001 121.295 121.300 -0.010 0.000 2.991 82 W HA 0.396 5.056 4.660 -0.000 0.000 0.391 82 W C 0.345 176.806 176.519 -0.097 0.000 1.054 82 W CA -0.316 57.002 57.345 -0.045 0.000 1.856 82 W CB 0.565 30.002 29.460 -0.038 0.000 1.132 82 W HN -0.014 nan 8.180 nan 0.000 0.601 83 R N -0.291 120.229 120.500 0.033 0.000 2.668 83 R HA 0.526 4.866 4.340 -0.000 0.000 0.272 83 R C -0.749 175.372 176.300 -0.298 0.000 1.019 83 R CA -0.695 55.294 56.100 -0.184 0.000 0.894 83 R CB 2.193 32.312 30.300 -0.302 0.000 1.228 83 R HN -0.307 nan 8.270 nan 0.000 0.460 84 S N 1.379 116.842 115.700 -0.394 0.000 2.501 84 S HA 0.559 5.029 4.470 -0.000 0.000 0.301 84 S C -1.380 172.962 174.600 -0.430 0.000 1.096 84 S CA -0.549 57.496 58.200 -0.259 0.000 1.063 84 S CB 0.797 63.925 63.200 -0.120 0.000 1.042 84 S HN 0.349 nan 8.310 nan 0.000 0.494 85 Y N 1.669 121.980 120.300 0.018 0.000 2.376 85 Y HA 0.631 5.181 4.550 0.000 0.000 0.340 85 Y C -0.419 175.500 175.900 0.031 0.000 0.965 85 Y CA -1.048 57.068 58.100 0.028 0.000 1.078 85 Y CB 1.248 39.725 38.460 0.029 0.000 1.193 85 Y HN 0.458 nan 8.280 nan 0.000 0.452 86 L N 4.292 125.619 121.223 0.172 0.000 2.333 86 L HA 0.592 4.932 4.340 -0.000 0.000 0.280 86 L C -1.329 175.614 176.870 0.121 0.000 1.004 86 L CA -0.517 54.395 54.840 0.119 0.000 0.820 86 L CB 1.223 43.332 42.059 0.084 0.000 1.247 86 L HN 0.638 nan 8.230 nan 0.000 0.416 87 N N 5.760 124.518 118.700 0.098 0.000 2.399 87 N HA 0.538 5.278 4.740 -0.000 0.000 0.280 87 N C -1.558 173.993 175.510 0.068 0.000 1.008 87 N CA -0.228 52.872 53.050 0.084 0.000 0.894 87 N CB 1.521 40.050 38.487 0.070 0.000 1.273 87 N HN 0.721 nan 8.380 nan 0.000 0.486 88 M N 1.666 121.308 119.600 0.070 0.000 2.393 88 M HA 0.369 4.849 4.480 -0.000 0.000 0.316 88 M C -0.848 175.494 176.300 0.070 0.000 1.087 88 M CA -0.519 54.817 55.300 0.061 0.000 0.937 88 M CB 2.217 34.849 32.600 0.054 0.000 1.668 88 M HN 0.228 nan 8.290 nan 0.000 0.438 89 E N 3.171 123.409 120.200 0.063 0.000 2.244 89 E HA 0.399 4.749 4.350 -0.000 0.000 0.260 89 E C -1.796 174.849 176.600 0.074 0.000 0.884 89 E CA -0.763 55.681 56.400 0.073 0.000 0.777 89 E CB 2.920 32.653 29.700 0.056 0.000 1.197 89 E HN 0.374 nan 8.360 nan 0.000 0.416 90 L N 2.853 124.142 121.223 0.110 0.000 2.298 90 L HA 0.383 4.723 4.340 -0.000 0.000 0.284 90 L C -0.762 176.189 176.870 0.134 0.000 1.013 90 L CA -0.048 54.858 54.840 0.109 0.000 0.824 90 L CB 1.674 43.795 42.059 0.104 0.000 1.221 90 L HN 0.302 nan 8.230 nan 0.000 0.418 91 T N 6.880 121.487 114.554 0.087 0.000 2.749 91 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 91 T C -0.133 174.611 174.700 0.074 0.000 0.970 91 T CA 0.011 62.153 62.100 0.070 0.000 0.980 91 T CB 0.315 69.210 68.868 0.045 0.000 0.924 91 T HN 0.409 nan 8.240 nan 0.000 0.456 92 I N 5.742 126.358 120.570 0.077 0.000 2.410 92 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 92 I C -2.401 173.737 176.117 0.035 0.000 1.009 92 I CA -2.790 58.553 61.300 0.072 0.000 1.111 92 I CB 2.098 40.164 38.000 0.110 0.000 1.262 92 I HN 0.294 nan 8.210 nan 0.000 0.443 93 P HA 0.037 nan 4.420 nan 0.000 0.266 93 P C 1.108 178.357 177.300 -0.084 0.000 1.195 93 P CA -0.067 63.046 63.100 0.021 0.000 0.768 93 P CB 0.500 32.298 31.700 0.163 0.000 0.838 94 I N -2.033 118.356 120.570 -0.302 0.000 3.010 94 I HA -0.166 4.004 4.170 -0.000 0.000 0.271 94 I C 0.709 176.566 176.117 -0.433 0.000 1.293 94 I CA 1.475 62.538 61.300 -0.395 0.000 1.452 94 I CB -0.877 36.830 38.000 -0.488 0.000 1.082 94 I HN 0.104 nan 8.210 nan 0.000 0.484 95 F N 2.079 122.037 119.950 0.013 0.000 2.789 95 F HA 0.437 4.964 4.527 -0.000 0.000 0.300 95 F C 1.843 177.651 175.800 0.015 0.000 1.132 95 F CA -0.241 57.766 58.000 0.012 0.000 1.404 95 F CB -0.586 38.420 39.000 0.009 0.000 1.114 95 F HN 0.013 nan 8.300 nan 0.000 0.584 96 A N 1.254 124.154 122.820 0.134 0.000 2.492 96 A HA 0.379 4.699 4.320 -0.000 0.000 0.254 96 A C 0.832 178.458 177.584 0.070 0.000 1.091 96 A CA 0.105 52.201 52.037 0.098 0.000 0.768 96 A CB -0.442 18.604 19.000 0.076 0.000 1.028 96 A HN 0.318 nan 8.150 nan 0.000 0.498 97 T N 0.712 115.305 114.554 0.066 0.000 2.810 97 T HA 0.214 4.564 4.350 -0.000 0.000 0.277 97 T C 1.037 175.760 174.700 0.039 0.000 0.973 97 T CA -0.255 61.874 62.100 0.049 0.000 0.949 97 T CB 0.388 69.283 68.868 0.045 0.000 1.075 97 T HN 0.475 nan 8.240 nan 0.000 0.537 98 N N 0.326 119.044 118.700 0.031 0.000 2.166 98 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 98 N C 2.180 177.701 175.510 0.018 0.000 1.019 98 N CA 1.266 54.331 53.050 0.025 0.000 0.856 98 N CB -0.821 37.678 38.487 0.020 0.000 0.993 98 N HN 0.589 nan 8.380 nan 0.000 0.426 99 S N 0.714 116.425 115.700 0.018 0.000 2.356 99 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 99 S C 1.235 175.844 174.600 0.015 0.000 1.032 99 S CA 0.994 59.202 58.200 0.014 0.000 1.005 99 S CB -0.260 62.949 63.200 0.014 0.000 0.867 99 S HN 0.334 nan 8.310 nan 0.000 0.449 100 D N 0.906 121.320 120.400 0.024 0.000 2.104 100 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 100 D C 2.057 178.369 176.300 0.021 0.000 0.994 100 D CA 0.996 55.012 54.000 0.027 0.000 0.830 100 D CB -0.546 40.280 40.800 0.044 0.000 0.959 100 D HN 0.358 nan 8.370 nan 0.000 0.452 101 C N 0.771 120.084 119.300 0.022 0.000 2.422 101 C HA -0.061 4.399 4.460 -0.000 0.000 0.279 101 C C 2.568 177.551 174.990 -0.011 0.000 1.305 101 C CA 0.255 59.279 59.018 0.010 0.000 1.757 101 C CB -0.780 26.971 27.740 0.020 0.000 1.962 101 C HN 0.391 nan 8.230 nan 0.000 0.499 102 E N 0.316 120.511 120.200 -0.008 0.000 2.072 102 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 102 E C 2.014 178.603 176.600 -0.018 0.000 0.985 102 E CA 0.836 57.226 56.400 -0.017 0.000 0.801 102 E CB -0.192 29.501 29.700 -0.011 0.000 0.750 102 E HN 0.562 nan 8.360 nan 0.000 0.452 103 L N 0.872 122.090 121.223 -0.008 0.000 2.046 103 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 103 L C 2.071 178.935 176.870 -0.011 0.000 1.077 103 L CA 1.289 56.124 54.840 -0.007 0.000 0.747 103 L CB -0.076 41.984 42.059 0.000 0.000 0.896 103 L HN 0.121 nan 8.230 nan 0.000 0.432 104 I N -1.678 118.886 120.570 -0.010 0.000 2.226 104 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 104 I C 2.269 178.367 176.117 -0.031 0.000 1.100 104 I CA 1.084 62.376 61.300 -0.014 0.000 1.374 104 I CB -0.256 37.739 38.000 -0.008 0.000 1.057 104 I HN 0.066 nan 8.210 nan 0.000 0.413 105 V N 0.654 120.541 119.914 -0.044 0.000 2.358 105 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 105 V C 2.402 178.469 176.094 -0.045 0.000 1.047 105 V CA 1.769 64.033 62.300 -0.060 0.000 1.035 105 V CB -0.619 31.161 31.823 -0.073 0.000 0.658 105 V HN 0.369 nan 8.190 nan 0.000 0.452 106 K N 0.128 120.508 120.400 -0.033 0.000 2.057 106 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 106 K C 2.302 178.889 176.600 -0.023 0.000 1.049 106 K CA 1.482 57.753 56.287 -0.026 0.000 0.931 106 K CB -0.418 32.070 32.500 -0.020 0.000 0.714 106 K HN 0.479 nan 8.250 nan 0.000 0.440 107 A N 1.087 123.896 122.820 -0.019 0.000 1.902 107 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 107 A C 2.100 179.674 177.584 -0.017 0.000 1.181 107 A CA 1.524 53.552 52.037 -0.015 0.000 0.623 107 A CB -0.430 18.564 19.000 -0.010 0.000 0.818 107 A HN 0.207 nan 8.150 nan 0.000 0.443 108 M N -1.067 118.519 119.600 -0.024 0.000 2.175 108 M HA -0.213 4.267 4.480 -0.000 0.000 0.264 108 M C 2.439 178.723 176.300 -0.025 0.000 1.063 108 M CA 1.600 56.884 55.300 -0.026 0.000 1.119 108 M CB -0.360 32.217 32.600 -0.039 0.000 1.377 108 M HN 0.518 nan 8.290 nan 0.000 0.415 109 Q N -0.458 119.325 119.800 -0.029 0.000 2.079 109 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 109 Q C 2.190 178.179 176.000 -0.019 0.000 0.974 109 Q CA 1.438 57.225 55.803 -0.027 0.000 0.840 109 Q CB -0.389 28.331 28.738 -0.030 0.000 0.898 109 Q HN 0.663 nan 8.270 nan 0.000 0.430 110 G N 1.183 109.973 108.800 -0.018 0.000 2.418 110 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 110 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 110 G C 1.408 176.301 174.900 -0.013 0.000 1.158 110 G CA 0.610 45.701 45.100 -0.014 0.000 0.771 110 G HN 0.264 nan 8.290 nan 0.000 0.545 111 L N 0.104 121.320 121.223 -0.012 0.000 2.079 111 L HA 0.055 4.395 4.340 -0.000 0.000 0.210 111 L C 2.119 178.984 176.870 -0.008 0.000 1.081 111 L CA 1.577 56.411 54.840 -0.010 0.000 0.752 111 L CB -0.112 41.942 42.059 -0.008 0.000 0.896 111 L HN 0.211 nan 8.230 nan 0.000 0.433 112 L N -1.029 120.189 121.223 -0.009 0.000 2.667 112 L HA 0.160 4.500 4.340 -0.000 0.000 0.232 112 L C 0.901 177.768 176.870 -0.006 0.000 1.138 112 L CA -0.253 54.584 54.840 -0.006 0.000 0.921 112 L CB -0.402 41.655 42.059 -0.004 0.000 1.180 112 L HN 0.051 nan 8.230 nan 0.000 0.487 113 K N 1.370 121.764 120.400 -0.009 0.000 2.485 113 K HA -0.038 4.282 4.320 -0.000 0.000 0.277 113 K C -0.276 176.320 176.600 -0.007 0.000 0.990 113 K CA -0.189 56.093 56.287 -0.009 0.000 0.994 113 K CB 0.520 33.014 32.500 -0.010 0.000 0.906 113 K HN -0.101 nan 8.250 nan 0.000 0.488 114 D N 1.495 121.892 120.400 -0.005 0.000 2.525 114 D HA 0.065 4.705 4.640 -0.000 0.000 0.235 114 D C 1.045 177.342 176.300 -0.005 0.000 1.137 114 D CA 1.882 55.880 54.000 -0.003 0.000 0.868 114 D CB 0.555 41.353 40.800 -0.002 0.000 1.180 114 D HN 0.751 nan 8.370 nan 0.000 0.465 115 G N 2.529 111.326 108.800 -0.004 0.000 2.217 115 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 115 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 115 G C 0.595 175.487 174.900 -0.013 0.000 0.990 115 G CA -0.148 44.948 45.100 -0.007 0.000 0.627 115 G HN 0.547 nan 8.290 nan 0.000 0.522 116 N N 1.371 120.063 118.700 -0.013 0.000 2.424 116 N HA 0.436 5.176 4.740 -0.000 0.000 0.257 116 N C -0.948 174.547 175.510 -0.024 0.000 1.250 116 N CA -1.333 51.705 53.050 -0.019 0.000 0.946 116 N CB 0.853 39.331 38.487 -0.016 0.000 1.175 116 N HN 0.006 nan 8.380 nan 0.000 0.477 117 P HA -0.174 nan 4.420 nan 0.000 0.213 117 P C 1.421 178.702 177.300 -0.032 0.000 1.176 117 P CA 1.311 64.382 63.100 -0.048 0.000 0.919 117 P CB 0.171 31.837 31.700 -0.057 0.000 0.791 118 I N -0.315 120.243 120.570 -0.021 0.000 2.091 118 I HA -0.177 3.993 4.170 -0.000 0.000 0.239 118 I C -0.452 175.665 176.117 0.000 0.000 1.061 118 I CA 2.472 63.767 61.300 -0.008 0.000 1.317 118 I CB -3.219 34.779 38.000 -0.004 0.000 1.031 118 I HN 0.095 nan 8.210 nan 0.000 0.401 119 P HA -0.079 nan 4.420 nan 0.000 0.218 119 P C 1.902 179.207 177.300 0.009 0.000 1.148 119 P CA 1.442 64.545 63.100 0.006 0.000 0.822 119 P CB -0.054 31.648 31.700 0.003 0.000 0.784 120 S N 0.073 115.775 115.700 0.003 0.000 2.368 120 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 120 S C 2.188 176.803 174.600 0.024 0.000 1.029 120 S CA 1.341 59.547 58.200 0.009 0.000 0.988 120 S CB -0.929 62.269 63.200 -0.003 0.000 0.838 120 S HN 0.198 nan 8.310 nan 0.000 0.462 121 A N 1.559 124.391 122.820 0.020 0.000 1.855 121 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 121 A C 2.075 179.686 177.584 0.043 0.000 1.191 121 A CA 1.200 53.264 52.037 0.045 0.000 0.613 121 A CB -0.778 18.241 19.000 0.032 0.000 0.829 121 A HN 0.454 nan 8.150 nan 0.000 0.442 122 I N -0.060 120.527 120.570 0.029 0.000 2.163 122 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 122 I C 2.885 179.016 176.117 0.024 0.000 1.085 122 I CA 1.250 62.565 61.300 0.025 0.000 1.347 122 I CB -0.266 37.747 38.000 0.021 0.000 1.044 122 I HN 0.358 nan 8.210 nan 0.000 0.408 123 A N 0.284 123.118 122.820 0.023 0.000 2.067 123 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 123 A C 2.123 179.721 177.584 0.023 0.000 1.158 123 A CA 1.499 53.549 52.037 0.021 0.000 0.661 123 A CB -0.503 18.509 19.000 0.020 0.000 0.801 123 A HN 0.432 nan 8.150 nan 0.000 0.452 124 A N -1.042 121.798 122.820 0.033 0.000 2.460 124 A HA 0.343 4.663 4.320 -0.000 0.000 0.258 124 A C 0.681 178.284 177.584 0.032 0.000 1.300 124 A CA 0.030 52.089 52.037 0.038 0.000 0.913 124 A CB -0.447 18.591 19.000 0.062 0.000 1.031 124 A HN 0.374 nan 8.150 nan 0.000 0.512 125 N N 0.383 119.097 118.700 0.024 0.000 2.721 125 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 125 N C 0.044 175.568 175.510 0.024 0.000 1.072 125 N CA 1.257 54.316 53.050 0.015 0.000 0.710 125 N CB -1.147 37.341 38.487 0.000 0.000 0.993 125 N HN 0.883 nan 8.380 nan 0.000 0.547 126 S N -3.101 112.628 115.700 0.048 0.000 2.794 126 S HA 0.903 5.373 4.470 -0.000 0.000 0.299 126 S C 0.537 175.195 174.600 0.095 0.000 1.179 126 S CA -0.211 58.032 58.200 0.072 0.000 0.838 126 S CB 2.225 65.489 63.200 0.107 0.000 1.206 126 S HN 0.195 nan 8.310 nan 0.000 0.523 127 G N -0.358 108.522 108.800 0.133 0.000 2.890 127 G HA2 0.616 4.576 3.960 -0.000 0.000 0.189 127 G HA3 0.616 4.576 3.960 -0.000 0.000 0.189 127 G C -0.796 174.208 174.900 0.174 0.000 1.342 127 G CA -0.865 44.308 45.100 0.122 0.000 1.026 127 G HN 0.618 nan 8.290 nan 0.000 0.579 128 I N 0.690 121.330 120.570 0.116 0.000 2.437 128 I HA 0.505 4.675 4.170 -0.000 0.000 0.298 128 I C -0.423 175.767 176.117 0.122 0.000 0.984 128 I CA -0.535 60.779 61.300 0.024 0.000 1.214 128 I CB 0.618 38.607 38.000 -0.018 0.000 1.365 128 I HN 0.681 nan 8.210 nan 0.000 0.469 129 Y N 0.000 120.300 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758