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 1zdk_1_C 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 0.000 177.633 177.584 0.082 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 S N -0.026 115.733 115.700 0.099 0.000 2.547 2 S HA 0.578 5.048 4.470 0.000 0.000 0.270 2 S C -0.339 174.352 174.600 0.153 0.000 1.150 2 S CA -0.052 58.234 58.200 0.143 0.000 0.850 2 S CB 1.465 64.764 63.200 0.165 0.000 1.118 2 S HN 1.290 nan 8.310 nan 0.000 0.461 3 N N 0.258 119.079 118.700 0.201 0.000 2.197 3 N HA 0.134 4.874 4.740 0.000 0.000 0.228 3 N C -0.603 175.128 175.510 0.368 0.000 1.212 3 N CA -0.197 52.980 53.050 0.211 0.000 0.883 3 N CB 0.032 38.611 38.487 0.154 0.000 1.107 3 N HN 0.391 nan 8.380 nan 0.000 0.519 4 F N 3.159 123.189 119.950 0.134 0.000 2.509 4 F HA 0.474 5.001 4.527 0.000 0.000 0.344 4 F C -0.190 175.684 175.800 0.123 0.000 1.197 4 F CA -0.832 57.199 58.000 0.052 0.000 1.294 4 F CB -0.597 38.325 39.000 -0.130 0.000 1.643 4 F HN 0.030 nan 8.300 nan 0.000 0.596 5 T N 0.349 115.090 114.554 0.312 0.000 2.888 5 T HA 0.464 4.814 4.350 0.000 0.000 0.288 5 T C -0.469 174.493 174.700 0.437 0.000 1.063 5 T CA -1.095 61.126 62.100 0.202 0.000 1.010 5 T CB 1.728 70.702 68.868 0.177 0.000 1.214 5 T HN 0.477 nan 8.240 nan 0.000 0.533 6 Q N 0.466 120.409 119.800 0.238 0.000 2.354 6 Q HA 0.605 4.945 4.340 0.000 0.000 0.244 6 Q C -0.993 175.172 176.000 0.276 0.000 0.969 6 Q CA -0.838 55.100 55.803 0.225 0.000 0.885 6 Q CB 0.464 29.235 28.738 0.055 0.000 1.241 6 Q HN 0.771 nan 8.270 nan 0.000 0.461 7 F N -2.208 117.731 119.950 -0.019 0.000 2.686 7 F HA 0.596 5.123 4.527 -0.000 0.000 0.311 7 F C -1.685 174.051 175.800 -0.107 0.000 1.128 7 F CA -1.567 56.389 58.000 -0.075 0.000 0.946 7 F CB 0.838 39.764 39.000 -0.124 0.000 1.336 7 F HN 0.265 nan 8.300 nan 0.000 0.457 8 V N 3.280 123.232 119.914 0.063 0.000 2.389 8 V HA 0.123 4.243 4.120 0.000 0.000 0.264 8 V C 0.662 176.735 176.094 -0.035 0.000 1.049 8 V CA -0.195 62.062 62.300 -0.071 0.000 0.932 8 V CB 0.709 32.513 31.823 -0.032 0.000 1.011 8 V HN 0.890 nan 8.190 nan 0.000 0.475 9 L N 6.516 127.601 121.223 -0.229 0.000 2.127 9 L HA 0.205 4.545 4.340 0.000 0.000 0.203 9 L C 0.742 177.539 176.870 -0.121 0.000 1.080 9 L CA 1.793 56.535 54.840 -0.164 0.000 0.768 9 L CB 0.451 42.319 42.059 -0.318 0.000 0.924 9 L HN 0.449 nan 8.230 nan 0.000 0.444 10 V N 1.188 120.988 119.914 -0.189 0.000 2.376 10 V HA 0.301 4.421 4.120 0.000 0.000 0.287 10 V C -0.959 175.072 176.094 -0.106 0.000 1.015 10 V CA -1.004 61.215 62.300 -0.134 0.000 0.834 10 V CB 1.238 32.956 31.823 -0.175 0.000 1.001 10 V HN 0.091 nan 8.190 nan 0.000 0.428 11 D N 4.311 124.675 120.400 -0.060 0.000 2.347 11 D HA 0.191 4.831 4.640 0.000 0.000 0.235 11 D C -0.188 176.089 176.300 -0.038 0.000 1.149 11 D CA -0.099 53.873 54.000 -0.046 0.000 0.850 11 D CB 0.868 41.651 40.800 -0.028 0.000 1.061 11 D HN 0.459 nan 8.370 nan 0.000 0.487 12 N N 2.972 121.647 118.700 -0.041 0.000 2.806 12 N HA 0.251 4.991 4.740 0.000 0.000 0.315 12 N C 1.010 176.506 175.510 -0.024 0.000 1.738 12 N CA 0.078 53.111 53.050 -0.030 0.000 0.993 12 N CB 1.084 39.551 38.487 -0.033 0.000 1.324 12 N HN 0.759 nan 8.380 nan 0.000 0.493 13 G N 0.941 109.728 108.800 -0.021 0.000 5.356 13 G HA2 -0.317 3.643 3.960 0.000 0.000 0.309 13 G HA3 -0.317 3.643 3.960 0.000 0.000 0.309 13 G C 0.556 175.444 174.900 -0.020 0.000 1.451 13 G CA 0.326 45.416 45.100 -0.017 0.000 0.978 13 G HN 0.645 nan 8.290 nan 0.000 0.771 14 G N -0.961 107.826 108.800 -0.022 0.000 4.417 14 G HA2 0.589 4.549 3.960 0.000 0.000 0.221 14 G HA3 0.589 4.549 3.960 0.000 0.000 0.221 14 G C -0.038 174.847 174.900 -0.025 0.000 1.003 14 G CA 1.273 46.359 45.100 -0.023 0.000 0.832 14 G HN 1.937 nan 8.290 nan 0.000 0.356 15 T N -2.606 111.932 114.554 -0.027 0.000 3.578 15 T HA 0.547 4.897 4.350 0.000 0.000 0.329 15 T C 0.558 175.240 174.700 -0.029 0.000 0.913 15 T CA -0.004 62.080 62.100 -0.027 0.000 1.029 15 T CB 1.000 69.856 68.868 -0.020 0.000 1.045 15 T HN 1.609 nan 8.240 nan 0.000 0.460 16 G N 2.070 110.847 108.800 -0.038 0.000 2.175 16 G HA2 -0.113 3.847 3.960 0.000 0.000 0.182 16 G HA3 -0.113 3.847 3.960 0.000 0.000 0.182 16 G C -0.558 174.305 174.900 -0.062 0.000 1.003 16 G CA -0.624 44.452 45.100 -0.041 0.000 0.666 16 G HN 0.763 nan 8.290 nan 0.000 0.506 17 D N 0.609 120.967 120.400 -0.071 0.000 2.351 17 D HA 0.454 5.095 4.640 0.000 0.000 0.251 17 D C 0.581 176.794 176.300 -0.145 0.000 1.137 17 D CA 0.040 53.982 54.000 -0.097 0.000 0.879 17 D CB 1.863 42.616 40.800 -0.078 0.000 1.181 17 D HN 0.133 nan 8.370 nan 0.000 0.448 18 V N 2.982 122.763 119.914 -0.222 0.000 2.406 18 V HA 0.288 4.408 4.120 0.000 0.000 0.272 18 V C 0.517 176.415 176.094 -0.326 0.000 1.043 18 V CA -0.223 61.868 62.300 -0.349 0.000 0.915 18 V CB 1.366 32.791 31.823 -0.663 0.000 0.988 18 V HN 0.498 nan 8.190 nan 0.000 0.466 19 T N 4.698 119.086 114.554 -0.276 0.000 2.807 19 T HA 0.522 4.872 4.350 0.000 0.000 0.279 19 T C -0.521 174.009 174.700 -0.283 0.000 0.993 19 T CA -0.303 61.640 62.100 -0.263 0.000 0.970 19 T CB 1.783 70.555 68.868 -0.160 0.000 0.950 19 T HN 0.354 nan 8.240 nan 0.000 0.441 20 V N 2.892 122.558 119.914 -0.415 0.000 2.459 20 V HA 0.820 4.940 4.120 0.000 0.000 0.295 20 V C -0.196 175.787 176.094 -0.184 0.000 1.029 20 V CA -0.473 61.619 62.300 -0.346 0.000 0.874 20 V CB 1.382 32.864 31.823 -0.569 0.000 0.985 20 V HN 1.086 nan 8.190 nan 0.000 0.438 21 A N 7.429 130.255 122.820 0.011 0.000 2.356 21 A HA 0.948 5.268 4.320 0.000 0.000 0.323 21 A C -2.889 174.711 177.584 0.026 0.000 1.119 21 A CA -2.099 49.977 52.037 0.065 0.000 0.790 21 A CB 1.687 20.672 19.000 -0.026 0.000 1.273 21 A HN 0.642 nan 8.150 nan 0.000 0.452 22 P HA 0.039 nan 4.420 nan 0.000 0.264 22 P C 0.605 177.693 177.300 -0.353 0.000 1.193 22 P CA 0.825 63.456 63.100 -0.782 0.000 0.763 22 P CB 0.963 31.785 31.700 -1.463 0.000 0.810 23 S N 1.779 117.382 115.700 -0.161 0.000 2.663 23 S HA 0.150 4.620 4.470 0.000 0.000 0.247 23 S C 0.320 174.967 174.600 0.078 0.000 1.074 23 S CA -0.112 58.079 58.200 -0.015 0.000 0.955 23 S CB 0.050 63.266 63.200 0.026 0.000 0.901 23 S HN 0.555 nan 8.310 nan 0.000 0.505 24 N N -0.814 117.993 118.700 0.179 0.000 2.815 24 N HA 0.260 5.000 4.740 0.000 0.000 0.253 24 N C -2.367 173.254 175.510 0.185 0.000 1.202 24 N CA -0.296 52.861 53.050 0.179 0.000 0.925 24 N CB 1.399 39.949 38.487 0.105 0.000 1.622 24 N HN 0.122 nan 8.380 nan 0.000 0.497 25 F N 2.190 122.110 119.950 -0.051 0.000 2.541 25 F HA 0.511 5.038 4.527 -0.000 0.000 0.368 25 F C -0.605 175.115 175.800 -0.134 0.000 1.530 25 F CA -0.615 57.244 58.000 -0.235 0.000 1.102 25 F CB -0.069 38.665 39.000 -0.444 0.000 1.382 25 F HN 0.533 nan 8.300 nan 0.000 0.541 26 A N 1.142 124.055 122.820 0.156 0.000 2.331 26 A HA 0.465 4.785 4.320 0.000 0.000 0.283 26 A C 0.653 178.268 177.584 0.052 0.000 1.142 26 A CA -0.062 52.008 52.037 0.056 0.000 0.812 26 A CB -0.140 18.889 19.000 0.047 0.000 1.074 26 A HN 0.619 nan 8.150 nan 0.000 0.497 27 N N 0.730 119.423 118.700 -0.012 0.000 2.727 27 N HA -0.186 4.554 4.740 0.000 0.000 0.249 27 N C 0.825 176.349 175.510 0.023 0.000 1.048 27 N CA 1.665 54.709 53.050 -0.010 0.000 0.714 27 N CB -1.227 37.265 38.487 0.009 0.000 0.959 27 N HN 1.988 nan 8.380 nan 0.000 0.544 28 G N -2.375 106.434 108.800 0.015 0.000 2.166 28 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 28 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 28 G C 0.022 175.090 174.900 0.281 0.000 0.986 28 G CA 0.450 45.641 45.100 0.152 0.000 0.683 28 G HN 0.530 nan 8.290 nan 0.000 0.527 29 V N 0.654 120.710 119.914 0.237 0.000 2.357 29 V HA 0.756 4.876 4.120 0.000 0.000 0.284 29 V C 0.638 176.706 176.094 -0.043 0.000 1.018 29 V CA -0.494 61.868 62.300 0.103 0.000 0.841 29 V CB 1.389 33.262 31.823 0.084 0.000 0.991 29 V HN 0.987 nan 8.190 nan 0.000 0.437 30 A N 4.345 126.944 122.820 -0.367 0.000 2.328 30 A HA 0.668 4.988 4.320 0.000 0.000 0.284 30 A C -0.062 177.377 177.584 -0.242 0.000 1.160 30 A CA -0.266 51.265 52.037 -0.843 0.000 0.818 30 A CB 0.509 18.722 19.000 -1.312 0.000 1.087 30 A HN 0.867 nan 8.150 nan 0.000 0.504 31 E N 2.298 122.405 120.200 -0.156 0.000 2.288 31 E HA 0.518 4.868 4.350 0.000 0.000 0.268 31 E C -1.583 175.116 176.600 0.165 0.000 0.885 31 E CA -0.580 55.913 56.400 0.155 0.000 0.767 31 E CB 1.310 31.085 29.700 0.125 0.000 1.220 31 E HN 0.757 nan 8.360 nan 0.000 0.427 32 W N 4.356 125.741 121.300 0.142 0.000 2.915 32 W HA 0.516 5.176 4.660 -0.000 0.000 0.337 32 W C -0.786 175.740 176.519 0.011 0.000 1.102 32 W CA -0.746 56.633 57.345 0.058 0.000 1.224 32 W CB 1.830 31.315 29.460 0.043 0.000 1.416 32 W HN 0.360 nan 8.180 nan 0.000 0.503 33 I N 1.969 122.653 120.570 0.189 0.000 2.722 33 I HA 0.138 4.308 4.170 0.000 0.000 0.295 33 I C 0.432 176.581 176.117 0.052 0.000 1.161 33 I CA -0.733 60.633 61.300 0.110 0.000 1.032 33 I CB 1.938 39.986 38.000 0.080 0.000 1.244 33 I HN 0.303 nan 8.210 nan 0.000 0.421 34 S N 3.133 118.863 115.700 0.051 0.000 2.614 34 S HA 0.419 4.889 4.470 0.000 0.000 0.265 34 S C 0.318 174.926 174.600 0.014 0.000 1.303 34 S CA -0.426 57.777 58.200 0.005 0.000 1.000 34 S CB 1.654 64.867 63.200 0.021 0.000 0.935 34 S HN 0.619 nan 8.310 nan 0.000 0.551 35 S N 1.014 116.709 115.700 -0.009 0.000 2.617 35 S HA 0.399 4.869 4.470 0.000 0.000 0.259 35 S C 0.241 174.842 174.600 0.003 0.000 1.301 35 S CA -0.156 58.040 58.200 -0.006 0.000 0.984 35 S CB -0.658 62.531 63.200 -0.018 0.000 0.954 35 S HN 0.860 nan 8.310 nan 0.000 0.572 36 N N -0.380 118.319 118.700 -0.001 0.000 6.627 36 N HA -0.175 4.565 4.740 0.000 0.000 0.413 36 N C -0.932 174.578 175.510 0.000 0.000 0.988 36 N CA 0.789 53.838 53.050 -0.002 0.000 1.716 36 N CB -1.161 37.324 38.487 -0.003 0.000 0.767 36 N HN 0.733 nan 8.380 nan 0.000 0.427 37 S N 0.968 116.666 115.700 -0.004 0.000 3.332 37 S HA -0.169 4.301 4.470 0.000 0.000 0.395 37 S C 1.524 176.122 174.600 -0.004 0.000 1.180 37 S CA 0.686 58.883 58.200 -0.006 0.000 0.985 37 S CB 0.547 63.739 63.200 -0.013 0.000 0.694 37 S HN 0.616 nan 8.310 nan 0.000 0.502 38 R N 3.680 124.181 120.500 0.001 0.000 2.159 38 R HA -0.135 4.205 4.340 0.000 0.000 0.237 38 R C 2.220 178.517 176.300 -0.005 0.000 1.131 38 R CA 2.032 58.135 56.100 0.006 0.000 0.982 38 R CB -0.945 29.363 30.300 0.013 0.000 0.868 38 R HN 0.778 nan 8.270 nan 0.000 0.453 39 S N -0.642 115.050 115.700 -0.013 0.000 2.423 39 S HA -0.138 4.332 4.470 0.000 0.000 0.231 39 S C 1.313 175.880 174.600 -0.055 0.000 1.014 39 S CA 1.007 59.191 58.200 -0.026 0.000 0.965 39 S CB -0.134 63.053 63.200 -0.022 0.000 0.785 39 S HN 0.567 nan 8.310 nan 0.000 0.495 40 Q N 0.632 120.398 119.800 -0.057 0.000 2.172 40 Q HA 0.539 4.879 4.340 0.000 0.000 0.217 40 Q C 0.133 176.082 176.000 -0.086 0.000 0.832 40 Q CA -0.142 55.605 55.803 -0.093 0.000 1.010 40 Q CB 0.932 29.625 28.738 -0.076 0.000 1.133 40 Q HN 0.638 nan 8.270 nan 0.000 0.489 41 A N 0.273 123.065 122.820 -0.047 0.000 2.286 41 A HA 0.480 4.800 4.320 0.000 0.000 0.286 41 A C -1.013 176.554 177.584 -0.028 0.000 1.097 41 A CA -0.308 51.740 52.037 0.018 0.000 0.821 41 A CB 0.340 19.365 19.000 0.041 0.000 1.076 41 A HN 0.197 nan 8.150 nan 0.000 0.490 42 Y N 0.431 120.696 120.300 -0.059 0.000 2.301 42 Y HA 0.488 5.038 4.550 0.000 0.000 0.325 42 Y C 0.655 176.539 175.900 -0.027 0.000 1.203 42 Y CA 0.530 58.593 58.100 -0.062 0.000 1.255 42 Y CB 1.207 39.617 38.460 -0.083 0.000 1.232 42 Y HN 0.673 nan 8.280 nan 0.000 0.501 43 K N 1.723 122.201 120.400 0.130 0.000 2.468 43 K HA 0.741 5.061 4.320 0.000 0.000 0.252 43 K C -2.293 174.400 176.600 0.155 0.000 0.932 43 K CA -0.608 55.760 56.287 0.136 0.000 0.794 43 K CB 1.587 34.149 32.500 0.104 0.000 1.241 43 K HN 0.487 nan 8.250 nan 0.000 0.428 44 V N 2.723 122.770 119.914 0.222 0.000 2.588 44 V HA 0.510 4.630 4.120 0.000 0.000 0.304 44 V C -0.558 175.773 176.094 0.396 0.000 1.042 44 V CA -0.654 61.790 62.300 0.240 0.000 0.877 44 V CB 1.793 33.703 31.823 0.144 0.000 0.996 44 V HN 1.004 nan 8.190 nan 0.000 0.425 45 T N 0.287 115.029 114.554 0.312 0.000 2.906 45 T HA 0.726 5.076 4.350 0.000 0.000 0.295 45 T C -0.887 173.990 174.700 0.295 0.000 1.061 45 T CA -0.792 61.503 62.100 0.326 0.000 1.000 45 T CB 1.761 70.753 68.868 0.206 0.000 1.103 45 T HN 0.927 nan 8.240 nan 0.000 0.486 46 C N 2.896 122.375 119.300 0.298 0.000 2.752 46 C HA 0.859 5.319 4.460 0.000 0.000 0.360 46 C C -0.580 174.503 174.990 0.155 0.000 1.081 46 C CA 0.106 59.270 59.018 0.244 0.000 1.272 46 C CB 0.309 28.243 27.740 0.323 0.000 1.754 46 C HN 1.405 nan 8.230 nan 0.000 0.483 47 S N 4.470 120.252 115.700 0.136 0.000 2.595 47 S HA 0.874 5.344 4.470 0.000 0.000 0.281 47 S C -1.367 173.259 174.600 0.043 0.000 1.117 47 S CA -0.598 57.654 58.200 0.086 0.000 0.873 47 S CB 1.709 64.952 63.200 0.071 0.000 1.108 47 S HN 1.797 nan 8.310 nan 0.000 0.477 48 V N 2.254 122.137 119.914 -0.052 0.000 2.876 48 V HA 0.954 5.074 4.120 0.000 0.000 0.312 48 V C -1.114 174.871 176.094 -0.182 0.000 1.085 48 V CA -0.672 61.467 62.300 -0.269 0.000 0.945 48 V CB 1.930 33.410 31.823 -0.572 0.000 1.017 48 V HN 1.315 nan 8.190 nan 0.000 0.428 49 R N 3.524 123.906 120.500 -0.198 0.000 2.692 49 R HA 0.573 4.913 4.340 0.000 0.000 0.269 49 R C -1.523 174.708 176.300 -0.116 0.000 1.030 49 R CA -0.950 55.078 56.100 -0.120 0.000 0.882 49 R CB 1.594 31.853 30.300 -0.068 0.000 1.250 49 R HN 0.538 nan 8.270 nan 0.000 0.465 50 Q N 1.345 121.094 119.800 -0.085 0.000 2.369 50 Q HA 0.141 4.481 4.340 0.000 0.000 0.247 50 Q C 0.325 176.294 176.000 -0.051 0.000 1.083 50 Q CA 0.275 56.034 55.803 -0.073 0.000 0.905 50 Q CB 1.138 29.838 28.738 -0.063 0.000 1.305 50 Q HN 0.783 nan 8.270 nan 0.000 0.465 51 S N 1.492 117.165 115.700 -0.045 0.000 2.428 51 S HA 0.032 4.502 4.470 0.000 0.000 0.230 51 S C 0.767 175.356 174.600 -0.017 0.000 1.014 51 S CA 0.492 58.677 58.200 -0.025 0.000 0.957 51 S CB -0.005 63.187 63.200 -0.014 0.000 0.784 51 S HN 0.613 nan 8.310 nan 0.000 0.499 52 S N -1.053 114.635 115.700 -0.020 0.000 2.672 52 S HA 0.758 5.228 4.470 0.000 0.000 0.271 52 S C 0.818 175.405 174.600 -0.023 0.000 1.171 52 S CA -0.276 57.916 58.200 -0.013 0.000 0.817 52 S CB 0.692 63.892 63.200 0.000 0.000 1.150 52 S HN 0.530 nan 8.310 nan 0.000 0.478 53 A N 0.523 123.334 122.820 -0.015 0.000 1.940 53 A HA -0.041 4.279 4.320 0.000 0.000 0.219 53 A C 2.000 179.554 177.584 -0.051 0.000 1.176 53 A CA 1.769 53.791 52.037 -0.025 0.000 0.631 53 A CB -0.922 18.075 19.000 -0.005 0.000 0.814 53 A HN 0.793 nan 8.150 nan 0.000 0.446 54 Q N -0.851 118.929 119.800 -0.033 0.000 2.396 54 Q HA 0.104 4.444 4.340 0.000 0.000 0.209 54 Q C -0.507 175.442 176.000 -0.086 0.000 0.906 54 Q CA 0.036 55.796 55.803 -0.071 0.000 0.927 54 Q CB 0.280 29.050 28.738 0.054 0.000 1.069 54 Q HN 0.580 nan 8.270 nan 0.000 0.523 55 N N 0.737 119.409 118.700 -0.046 0.000 2.292 55 N HA 0.383 5.123 4.740 0.000 0.000 0.303 55 N C -0.903 174.578 175.510 -0.049 0.000 1.140 55 N CA -0.424 52.606 53.050 -0.034 0.000 0.788 55 N CB 1.828 40.316 38.487 0.003 0.000 1.361 55 N HN -0.055 nan 8.380 nan 0.000 0.489 56 R N 0.623 121.094 120.500 -0.048 0.000 2.589 56 R HA 0.399 4.739 4.340 0.000 0.000 0.293 56 R C -0.448 175.812 176.300 -0.068 0.000 0.963 56 R CA -0.669 55.376 56.100 -0.092 0.000 0.905 56 R CB 2.205 32.430 30.300 -0.126 0.000 1.144 56 R HN 0.429 nan 8.270 nan 0.000 0.459 57 K N 2.786 123.120 120.400 -0.109 0.000 2.463 57 K HA 0.276 4.596 4.320 0.000 0.000 0.255 57 K C -1.458 175.090 176.600 -0.087 0.000 0.942 57 K CA -0.533 55.734 56.287 -0.034 0.000 0.814 57 K CB 0.967 33.464 32.500 -0.005 0.000 1.122 57 K HN 0.411 nan 8.250 nan 0.000 0.425 58 Y N 1.275 121.587 120.300 0.020 0.000 2.310 58 Y HA 0.254 4.804 4.550 0.000 0.000 0.326 58 Y C 0.305 176.224 175.900 0.031 0.000 1.151 58 Y CA -0.134 57.982 58.100 0.027 0.000 1.195 58 Y CB 2.137 40.611 38.460 0.022 0.000 1.210 58 Y HN 0.394 nan 8.280 nan 0.000 0.483 59 T N 5.434 120.098 114.554 0.183 0.000 2.864 59 T HA 0.505 4.855 4.350 0.000 0.000 0.299 59 T C -0.717 174.069 174.700 0.143 0.000 1.011 59 T CA -0.552 61.626 62.100 0.130 0.000 0.975 59 T CB 0.059 68.981 68.868 0.090 0.000 0.962 59 T HN 0.275 nan 8.240 nan 0.000 0.448 60 I N 3.245 123.891 120.570 0.127 0.000 2.441 60 I HA 0.568 4.738 4.170 0.000 0.000 0.295 60 I C 0.030 176.211 176.117 0.107 0.000 0.994 60 I CA -0.927 60.442 61.300 0.116 0.000 1.144 60 I CB 1.861 39.906 38.000 0.074 0.000 1.314 60 I HN 0.426 nan 8.210 nan 0.000 0.445 61 K N 4.528 125.002 120.400 0.123 0.000 2.464 61 K HA 0.799 5.119 4.320 0.000 0.000 0.253 61 K C -1.440 175.237 176.600 0.128 0.000 0.933 61 K CA -0.734 55.630 56.287 0.128 0.000 0.801 61 K CB 3.376 35.962 32.500 0.143 0.000 1.271 61 K HN 0.307 nan 8.250 nan 0.000 0.430 62 V N 1.623 121.606 119.914 0.115 0.000 2.841 62 V HA 0.349 4.470 4.120 0.000 0.000 0.310 62 V C -1.032 175.092 176.094 0.051 0.000 1.090 62 V CA -0.889 61.467 62.300 0.094 0.000 0.930 62 V CB 2.202 34.075 31.823 0.083 0.000 1.014 62 V HN 0.747 nan 8.190 nan 0.000 0.425 63 E N 2.194 122.392 120.200 -0.002 0.000 2.216 63 E HA 0.566 4.916 4.350 0.000 0.000 0.260 63 E C -1.536 174.930 176.600 -0.224 0.000 0.880 63 E CA -0.512 55.784 56.400 -0.173 0.000 0.765 63 E CB 2.504 32.097 29.700 -0.178 0.000 1.174 63 E HN 0.453 nan 8.360 nan 0.000 0.417 64 V N 5.335 125.084 119.914 -0.276 0.000 2.347 64 V HA 0.369 4.489 4.120 0.000 0.000 0.280 64 V C -2.018 173.792 176.094 -0.473 0.000 1.021 64 V CA -1.687 60.376 62.300 -0.395 0.000 0.847 64 V CB 1.072 32.836 31.823 -0.098 0.000 0.990 64 V HN 0.559 nan 8.190 nan 0.000 0.444 65 P HA 0.404 nan 4.420 nan 0.000 0.285 65 P C -1.258 175.678 177.300 -0.605 0.000 1.269 65 P CA -0.936 61.828 63.100 -0.560 0.000 0.844 65 P CB 1.941 33.333 31.700 -0.514 0.000 1.094 66 K N 2.258 122.178 120.400 -0.801 0.000 2.347 66 K HA 0.287 4.607 4.320 0.000 0.000 0.262 66 K C -0.965 175.275 176.600 -0.600 0.000 1.052 66 K CA -0.780 54.910 56.287 -0.997 0.000 0.946 66 K CB -0.502 30.679 32.500 -2.197 0.000 1.220 66 K HN 0.119 nan 8.250 nan 0.000 0.450 67 V N 3.688 123.376 119.914 -0.376 0.000 2.529 67 V HA 0.504 4.624 4.120 0.000 0.000 0.292 67 V C 0.197 176.176 176.094 -0.193 0.000 1.028 67 V CA 0.572 62.730 62.300 -0.236 0.000 1.074 67 V CB 0.374 32.105 31.823 -0.153 0.000 0.958 67 V HN 0.908 nan 8.190 nan 0.000 0.481 68 A N 4.322 127.050 122.820 -0.153 0.000 2.610 68 A HA 0.787 5.107 4.320 0.000 0.000 0.291 68 A C -0.471 177.070 177.584 -0.071 0.000 1.086 68 A CA -0.629 51.344 52.037 -0.106 0.000 0.677 68 A CB 1.840 20.772 19.000 -0.114 0.000 1.278 68 A HN 0.576 nan 8.150 nan 0.000 0.414 69 T N 1.641 116.167 114.554 -0.047 0.000 2.794 69 T HA 0.525 4.875 4.350 0.000 0.000 0.280 69 T C -0.274 174.412 174.700 -0.023 0.000 0.987 69 T CA -0.180 61.901 62.100 -0.032 0.000 0.993 69 T CB 1.113 69.967 68.868 -0.023 0.000 0.939 69 T HN 0.638 nan 8.240 nan 0.000 0.449 70 Q N 2.357 122.146 119.800 -0.018 0.000 2.271 70 Q HA 0.451 4.791 4.340 0.000 0.000 0.258 70 Q C -1.223 174.774 176.000 -0.006 0.000 0.936 70 Q CA -0.516 55.281 55.803 -0.009 0.000 0.909 70 Q CB 0.973 29.707 28.738 -0.007 0.000 1.253 70 Q HN 0.526 nan 8.270 nan 0.000 0.440 71 T N 3.466 118.019 114.554 -0.002 0.000 2.791 71 T HA 0.458 4.808 4.350 0.000 0.000 0.288 71 T C -1.086 173.616 174.700 0.002 0.000 0.999 71 T CA -0.423 61.677 62.100 -0.001 0.000 0.952 71 T CB 1.189 70.056 68.868 -0.000 0.000 0.938 71 T HN 0.410 nan 8.240 nan 0.000 0.444 72 V N 2.718 122.633 119.914 0.002 0.000 2.447 72 V HA 0.613 4.733 4.120 0.000 0.000 0.292 72 V C 0.901 176.996 176.094 0.003 0.000 1.021 72 V CA -0.428 61.874 62.300 0.004 0.000 0.850 72 V CB 1.219 33.044 31.823 0.004 0.000 1.005 72 V HN 1.167 nan 8.190 nan 0.000 0.426 73 G N 3.638 112.439 108.800 0.003 0.000 2.249 73 G HA2 0.041 4.001 3.960 0.000 0.000 0.273 73 G HA3 0.041 4.001 3.960 0.000 0.000 0.273 73 G C 1.183 176.084 174.900 0.002 0.000 1.036 73 G CA 0.825 45.927 45.100 0.003 0.000 0.824 73 G HN 2.327 nan 8.290 nan 0.000 0.504 74 G N -3.269 105.532 108.800 0.001 0.000 2.176 74 G HA2 -0.021 3.939 3.960 0.000 0.000 0.253 74 G HA3 -0.021 3.939 3.960 0.000 0.000 0.253 74 G C 0.315 175.215 174.900 -0.000 0.000 0.979 74 G CA 0.492 45.592 45.100 0.000 0.000 0.641 74 G HN 1.715 nan 8.290 nan 0.000 0.530 75 V N 2.143 122.057 119.914 -0.000 0.000 2.334 75 V HA 0.505 4.625 4.120 0.000 0.000 0.281 75 V C 0.243 176.336 176.094 -0.002 0.000 1.016 75 V CA -0.654 61.646 62.300 -0.001 0.000 0.832 75 V CB 1.272 33.094 31.823 -0.000 0.000 0.999 75 V HN 0.500 nan 8.190 nan 0.000 0.439 76 E N 6.152 126.350 120.200 -0.004 0.000 2.231 76 E HA 0.779 5.129 4.350 0.000 0.000 0.277 76 E C -1.209 175.386 176.600 -0.007 0.000 0.999 76 E CA -0.759 55.638 56.400 -0.006 0.000 0.827 76 E CB 2.056 31.752 29.700 -0.007 0.000 1.101 76 E HN 0.471 nan 8.360 nan 0.000 0.393 77 L N 2.370 123.587 121.223 -0.009 0.000 2.370 77 L HA 0.476 4.816 4.340 0.000 0.000 0.266 77 L C -2.518 174.342 176.870 -0.018 0.000 1.002 77 L CA -2.724 52.109 54.840 -0.011 0.000 0.818 77 L CB 2.396 44.449 42.059 -0.009 0.000 1.325 77 L HN 0.369 nan 8.230 nan 0.000 0.418 78 P HA 0.220 nan 4.420 nan 0.000 0.287 78 P C -0.920 176.358 177.300 -0.037 0.000 1.307 78 P CA -0.257 62.825 63.100 -0.031 0.000 0.777 78 P CB 1.180 32.864 31.700 -0.027 0.000 0.883 79 V N 0.519 120.403 119.914 -0.050 0.000 3.156 79 V HA 0.965 5.085 4.120 0.000 0.000 0.311 79 V C -0.908 175.127 176.094 -0.098 0.000 1.208 79 V CA -1.741 60.525 62.300 -0.057 0.000 1.063 79 V CB 1.679 33.479 31.823 -0.040 0.000 1.098 79 V HN 0.403 nan 8.190 nan 0.000 0.452 80 A N -0.039 122.715 122.820 -0.110 0.000 2.273 80 A HA 0.850 5.170 4.320 0.000 0.000 0.315 80 A C 1.087 178.567 177.584 -0.173 0.000 1.256 80 A CA -0.063 51.861 52.037 -0.188 0.000 0.851 80 A CB 1.008 19.897 19.000 -0.185 0.000 1.172 80 A HN 2.057 nan 8.150 nan 0.000 0.508 81 A N 3.300 125.959 122.820 -0.268 0.000 1.948 81 A HA 0.147 4.467 4.320 0.000 0.000 0.220 81 A C 0.866 178.425 177.584 -0.041 0.000 1.177 81 A CA 1.753 53.679 52.037 -0.185 0.000 0.636 81 A CB -0.412 18.418 19.000 -0.284 0.000 0.815 81 A HN 1.490 nan 8.150 nan 0.000 0.449 82 W N -3.944 117.337 121.300 -0.031 0.000 2.926 82 W HA 0.701 5.361 4.660 0.000 0.000 0.361 82 W C -1.218 175.255 176.519 -0.077 0.000 1.195 82 W CA -1.150 56.181 57.345 -0.022 0.000 1.177 82 W CB 0.376 29.834 29.460 -0.003 0.000 1.453 82 W HN -0.082 nan 8.180 nan 0.000 0.571 83 R N 0.770 121.479 120.500 0.349 0.000 2.771 83 R HA 0.569 4.909 4.340 0.000 0.000 0.274 83 R C -0.829 175.492 176.300 0.035 0.000 0.987 83 R CA -0.891 55.218 56.100 0.015 0.000 0.908 83 R CB 2.646 32.718 30.300 -0.379 0.000 1.213 83 R HN 0.375 nan 8.270 nan 0.000 0.468 84 S N 1.328 116.979 115.700 -0.081 0.000 2.489 84 S HA 0.456 4.926 4.470 0.000 0.000 0.291 84 S C -1.295 173.152 174.600 -0.254 0.000 1.151 84 S CA -0.455 57.735 58.200 -0.017 0.000 1.082 84 S CB 0.605 63.847 63.200 0.070 0.000 1.019 84 S HN 0.328 nan 8.310 nan 0.000 0.492 85 Y N 1.927 122.267 120.300 0.067 0.000 2.328 85 Y HA 0.500 5.050 4.550 0.000 0.000 0.333 85 Y C -0.343 175.587 175.900 0.050 0.000 0.958 85 Y CA -0.930 57.203 58.100 0.055 0.000 1.167 85 Y CB 1.008 39.497 38.460 0.048 0.000 1.151 85 Y HN 0.446 nan 8.280 nan 0.000 0.470 86 L N 5.496 126.816 121.223 0.162 0.000 2.272 86 L HA 0.531 4.871 4.340 0.000 0.000 0.289 86 L C -1.087 175.857 176.870 0.124 0.000 1.032 86 L CA -0.436 54.476 54.840 0.119 0.000 0.810 86 L CB 0.423 42.532 42.059 0.084 0.000 1.205 86 L HN 0.548 nan 8.230 nan 0.000 0.422 87 N N 7.479 126.242 118.700 0.106 0.000 2.442 87 N HA 0.550 5.290 4.740 0.000 0.000 0.274 87 N C -1.069 174.484 175.510 0.071 0.000 1.002 87 N CA -0.314 52.791 53.050 0.092 0.000 0.910 87 N CB 1.899 40.434 38.487 0.081 0.000 1.244 87 N HN 0.724 nan 8.380 nan 0.000 0.492 88 M N -0.427 119.215 119.600 0.070 0.000 2.457 88 M HA 0.592 5.072 4.480 0.000 0.000 0.300 88 M C -1.269 175.072 176.300 0.069 0.000 1.141 88 M CA -0.664 54.671 55.300 0.059 0.000 0.901 88 M CB 2.800 35.427 32.600 0.045 0.000 1.687 88 M HN 0.075 nan 8.290 nan 0.000 0.449 89 E N 2.862 123.100 120.200 0.064 0.000 2.199 89 E HA 0.616 4.966 4.350 0.000 0.000 0.265 89 E C -1.845 174.803 176.600 0.080 0.000 0.882 89 E CA -0.955 55.493 56.400 0.079 0.000 0.759 89 E CB 3.181 32.919 29.700 0.064 0.000 1.148 89 E HN 0.636 nan 8.360 nan 0.000 0.412 90 L N 2.276 123.570 121.223 0.119 0.000 2.343 90 L HA 0.392 4.732 4.340 0.000 0.000 0.278 90 L C -0.929 176.039 176.870 0.164 0.000 0.996 90 L CA -0.084 54.825 54.840 0.115 0.000 0.831 90 L CB 1.895 43.998 42.059 0.073 0.000 1.232 90 L HN 0.394 nan 8.230 nan 0.000 0.413 91 T N 6.552 121.171 114.554 0.108 0.000 2.795 91 T HA 0.674 5.024 4.350 0.000 0.000 0.282 91 T C -0.261 174.496 174.700 0.096 0.000 0.980 91 T CA -0.070 62.087 62.100 0.095 0.000 1.012 91 T CB 0.699 69.604 68.868 0.062 0.000 0.936 91 T HN 0.428 nan 8.240 nan 0.000 0.457 92 I N 4.701 125.331 120.570 0.100 0.000 2.512 92 I HA 0.322 4.492 4.170 0.000 0.000 0.287 92 I C -2.588 173.562 176.117 0.054 0.000 1.069 92 I CA -2.703 58.652 61.300 0.091 0.000 1.056 92 I CB 2.584 40.662 38.000 0.130 0.000 1.229 92 I HN 0.307 nan 8.210 nan 0.000 0.429 93 P HA 0.095 nan 4.420 nan 0.000 0.269 93 P C 1.068 178.331 177.300 -0.063 0.000 1.209 93 P CA -0.164 62.966 63.100 0.049 0.000 0.776 93 P CB 0.561 32.382 31.700 0.202 0.000 0.876 94 I N -2.106 118.293 120.570 -0.286 0.000 3.241 94 I HA -0.084 4.086 4.170 0.000 0.000 0.280 94 I C 0.492 176.342 176.117 -0.445 0.000 1.320 94 I CA 1.211 62.287 61.300 -0.372 0.000 1.413 94 I CB -0.769 36.966 38.000 -0.441 0.000 1.060 94 I HN 0.113 nan 8.210 nan 0.000 0.500 95 F N 2.207 122.167 119.950 0.017 0.000 2.789 95 F HA 0.410 4.937 4.527 -0.000 0.000 0.300 95 F C 1.855 177.666 175.800 0.017 0.000 1.132 95 F CA -0.192 57.816 58.000 0.015 0.000 1.404 95 F CB -0.500 38.508 39.000 0.012 0.000 1.114 95 F HN 0.038 nan 8.300 nan 0.000 0.584 96 A N 1.302 124.198 122.820 0.127 0.000 2.491 96 A HA 0.363 4.683 4.320 0.000 0.000 0.261 96 A C 0.900 178.523 177.584 0.066 0.000 1.101 96 A CA 0.074 52.167 52.037 0.094 0.000 0.772 96 A CB -0.494 18.550 19.000 0.074 0.000 1.043 96 A HN 0.333 nan 8.150 nan 0.000 0.501 97 T N 0.975 115.567 114.554 0.063 0.000 2.753 97 T HA 0.130 4.480 4.350 0.000 0.000 0.309 97 T C 1.025 175.747 174.700 0.036 0.000 1.043 97 T CA 0.174 62.302 62.100 0.047 0.000 0.964 97 T CB 0.188 69.082 68.868 0.043 0.000 1.206 97 T HN 0.473 nan 8.240 nan 0.000 0.528 98 N N 0.050 118.767 118.700 0.029 0.000 2.270 98 N HA 0.009 4.749 4.740 0.000 0.000 0.181 98 N C 2.199 177.719 175.510 0.017 0.000 1.016 98 N CA 1.029 54.093 53.050 0.023 0.000 0.870 98 N CB -0.654 37.845 38.487 0.019 0.000 0.979 98 N HN 0.592 nan 8.380 nan 0.000 0.431 99 S N 0.744 116.454 115.700 0.018 0.000 2.382 99 S HA -0.097 4.373 4.470 0.000 0.000 0.228 99 S C 1.132 175.739 174.600 0.013 0.000 1.027 99 S CA 1.028 59.235 58.200 0.013 0.000 0.991 99 S CB -0.216 62.992 63.200 0.014 0.000 0.823 99 S HN 0.357 nan 8.310 nan 0.000 0.469 100 D N 1.191 121.604 120.400 0.022 0.000 2.117 100 D HA -0.056 4.584 4.640 0.000 0.000 0.197 100 D C 2.050 178.361 176.300 0.017 0.000 0.987 100 D CA 0.880 54.895 54.000 0.025 0.000 0.829 100 D CB -0.627 40.197 40.800 0.041 0.000 0.961 100 D HN 0.369 nan 8.370 nan 0.000 0.460 101 C N 1.085 120.396 119.300 0.017 0.000 2.422 101 C HA -0.071 4.389 4.460 0.000 0.000 0.279 101 C C 2.547 177.527 174.990 -0.016 0.000 1.305 101 C CA 0.350 59.371 59.018 0.004 0.000 1.757 101 C CB -0.787 26.960 27.740 0.012 0.000 1.962 101 C HN 0.403 nan 8.230 nan 0.000 0.499 102 E N 0.359 120.552 120.200 -0.011 0.000 2.106 102 E HA -0.181 4.169 4.350 0.000 0.000 0.192 102 E C 2.000 178.589 176.600 -0.019 0.000 0.984 102 E CA 0.769 57.158 56.400 -0.019 0.000 0.806 102 E CB -0.244 29.449 29.700 -0.012 0.000 0.750 102 E HN 0.475 nan 8.360 nan 0.000 0.458 103 L N 1.156 122.373 121.223 -0.010 0.000 2.046 103 L HA -0.151 4.189 4.340 0.000 0.000 0.208 103 L C 2.054 178.916 176.870 -0.014 0.000 1.077 103 L CA 1.412 56.246 54.840 -0.009 0.000 0.747 103 L CB -0.168 41.891 42.059 -0.001 0.000 0.896 103 L HN 0.104 nan 8.230 nan 0.000 0.432 104 I N -1.880 118.681 120.570 -0.015 0.000 2.226 104 I HA -0.290 3.880 4.170 0.000 0.000 0.245 104 I C 2.280 178.373 176.117 -0.040 0.000 1.100 104 I CA 1.046 62.333 61.300 -0.022 0.000 1.374 104 I CB -0.339 37.649 38.000 -0.020 0.000 1.057 104 I HN 0.059 nan 8.210 nan 0.000 0.413 105 V N 0.857 120.740 119.914 -0.050 0.000 2.358 105 V HA -0.255 3.865 4.120 0.000 0.000 0.246 105 V C 2.433 178.498 176.094 -0.049 0.000 1.047 105 V CA 1.708 63.969 62.300 -0.064 0.000 1.035 105 V CB -0.643 31.135 31.823 -0.075 0.000 0.658 105 V HN 0.379 nan 8.190 nan 0.000 0.452 106 K N 0.346 120.725 120.400 -0.036 0.000 2.097 106 K HA -0.124 4.196 4.320 0.000 0.000 0.206 106 K C 2.307 178.891 176.600 -0.025 0.000 1.049 106 K CA 1.468 57.737 56.287 -0.029 0.000 0.933 106 K CB -0.437 32.050 32.500 -0.022 0.000 0.717 106 K HN 0.472 nan 8.250 nan 0.000 0.442 107 A N 1.558 124.364 122.820 -0.023 0.000 1.933 107 A HA -0.155 4.165 4.320 0.000 0.000 0.218 107 A C 2.171 179.742 177.584 -0.022 0.000 1.175 107 A CA 1.487 53.513 52.037 -0.019 0.000 0.628 107 A CB -0.433 18.558 19.000 -0.014 0.000 0.814 107 A HN 0.190 nan 8.150 nan 0.000 0.444 108 M N -1.127 118.455 119.600 -0.030 0.000 2.175 108 M HA -0.191 4.289 4.480 0.000 0.000 0.264 108 M C 2.412 178.694 176.300 -0.031 0.000 1.063 108 M CA 1.503 56.783 55.300 -0.032 0.000 1.119 108 M CB -0.371 32.200 32.600 -0.048 0.000 1.377 108 M HN 0.506 nan 8.290 nan 0.000 0.415 109 Q N -0.315 119.465 119.800 -0.034 0.000 2.123 109 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 109 Q C 2.224 178.211 176.000 -0.022 0.000 0.966 109 Q CA 1.364 57.149 55.803 -0.031 0.000 0.845 109 Q CB -0.334 28.383 28.738 -0.034 0.000 0.907 109 Q HN 0.656 nan 8.270 nan 0.000 0.439 110 G N 1.350 110.138 108.800 -0.020 0.000 2.418 110 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 110 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 110 G C 1.422 176.313 174.900 -0.014 0.000 1.158 110 G CA 0.670 45.761 45.100 -0.016 0.000 0.771 110 G HN 0.283 nan 8.290 nan 0.000 0.545 111 L N 0.116 121.331 121.223 -0.014 0.000 2.081 111 L HA 0.032 4.372 4.340 0.000 0.000 0.212 111 L C 2.214 179.078 176.870 -0.009 0.000 1.080 111 L CA 1.610 56.443 54.840 -0.012 0.000 0.754 111 L CB -0.148 41.905 42.059 -0.010 0.000 0.893 111 L HN 0.211 nan 8.230 nan 0.000 0.433 112 L N -0.968 120.249 121.223 -0.010 0.000 2.640 112 L HA 0.124 4.464 4.340 0.000 0.000 0.230 112 L C 1.081 177.947 176.870 -0.006 0.000 1.123 112 L CA -0.239 54.597 54.840 -0.006 0.000 0.900 112 L CB -0.338 41.718 42.059 -0.006 0.000 1.146 112 L HN 0.122 nan 8.230 nan 0.000 0.484 113 K N 1.212 121.607 120.400 -0.009 0.000 2.440 113 K HA -0.035 4.285 4.320 0.000 0.000 0.270 113 K C -0.280 176.318 176.600 -0.004 0.000 0.980 113 K CA -0.278 56.005 56.287 -0.008 0.000 0.953 113 K CB 0.541 33.035 32.500 -0.010 0.000 0.925 113 K HN -0.075 nan 8.250 nan 0.000 0.497 114 D N 1.454 121.852 120.400 -0.003 0.000 2.458 114 D HA 0.086 4.726 4.640 0.000 0.000 0.243 114 D C 0.999 177.298 176.300 -0.001 0.000 1.146 114 D CA 1.607 55.607 54.000 0.001 0.000 0.877 114 D CB 1.028 41.829 40.800 0.002 0.000 1.176 114 D HN 0.826 nan 8.370 nan 0.000 0.461 115 G N 2.956 111.757 108.800 0.001 0.000 2.279 115 G HA2 -0.260 3.700 3.960 0.000 0.000 0.223 115 G HA3 -0.260 3.700 3.960 0.000 0.000 0.223 115 G C 0.597 175.493 174.900 -0.007 0.000 1.015 115 G CA -0.384 44.716 45.100 -0.001 0.000 0.621 115 G HN 0.504 nan 8.290 nan 0.000 0.506 116 N N 2.015 120.709 118.700 -0.009 0.000 2.444 116 N HA 0.406 5.146 4.740 0.000 0.000 0.255 116 N C -1.009 174.488 175.510 -0.020 0.000 1.255 116 N CA -1.076 51.964 53.050 -0.016 0.000 0.933 116 N CB 0.700 39.178 38.487 -0.014 0.000 1.143 116 N HN 0.051 nan 8.380 nan 0.000 0.453 117 P HA -0.171 nan 4.420 nan 0.000 0.216 117 P C 1.232 178.514 177.300 -0.029 0.000 1.167 117 P CA 1.275 64.347 63.100 -0.047 0.000 0.914 117 P CB 0.168 31.832 31.700 -0.060 0.000 0.793 118 I N -0.242 120.317 120.570 -0.018 0.000 2.142 118 I HA -0.165 4.005 4.170 0.000 0.000 0.240 118 I C -0.605 175.515 176.117 0.005 0.000 1.078 118 I CA 2.177 63.473 61.300 -0.005 0.000 1.343 118 I CB -2.119 35.879 38.000 -0.003 0.000 1.046 118 I HN 0.136 nan 8.210 nan 0.000 0.405 119 P HA -0.053 nan 4.420 nan 0.000 0.223 119 P C 1.519 178.830 177.300 0.018 0.000 1.151 119 P CA 1.315 64.422 63.100 0.012 0.000 0.787 119 P CB 0.078 31.783 31.700 0.009 0.000 0.788 120 S N 0.261 115.970 115.700 0.016 0.000 2.395 120 S HA 0.042 4.512 4.470 0.000 0.000 0.225 120 S C 2.231 176.858 174.600 0.045 0.000 1.027 120 S CA 1.010 59.227 58.200 0.027 0.000 0.965 120 S CB -0.763 62.450 63.200 0.021 0.000 0.812 120 S HN 0.174 nan 8.310 nan 0.000 0.482 121 A N 1.817 124.661 122.820 0.040 0.000 1.877 121 A HA -0.028 4.292 4.320 0.000 0.000 0.216 121 A C 2.050 179.665 177.584 0.052 0.000 1.186 121 A CA 1.175 53.250 52.037 0.063 0.000 0.620 121 A CB -0.758 18.269 19.000 0.045 0.000 0.822 121 A HN 0.457 nan 8.150 nan 0.000 0.443 122 I N -0.109 120.483 120.570 0.037 0.000 2.179 122 I HA -0.279 3.891 4.170 0.000 0.000 0.242 122 I C 2.875 179.013 176.117 0.035 0.000 1.088 122 I CA 1.170 62.489 61.300 0.033 0.000 1.357 122 I CB -0.388 37.630 38.000 0.030 0.000 1.051 122 I HN 0.339 nan 8.210 nan 0.000 0.409 123 A N 0.429 123.271 122.820 0.036 0.000 2.125 123 A HA 0.035 4.355 4.320 0.000 0.000 0.219 123 A C 1.989 179.595 177.584 0.037 0.000 1.156 123 A CA 1.680 53.739 52.037 0.037 0.000 0.671 123 A CB -0.506 18.514 19.000 0.034 0.000 0.794 123 A HN 0.470 nan 8.150 nan 0.000 0.459 124 A N -1.435 121.409 122.820 0.040 0.000 2.594 124 A HA 0.407 4.727 4.320 0.000 0.000 0.287 124 A C 0.637 178.238 177.584 0.028 0.000 1.227 124 A CA 0.119 52.179 52.037 0.037 0.000 0.952 124 A CB -0.217 18.812 19.000 0.049 0.000 1.161 124 A HN 0.332 nan 8.150 nan 0.000 0.524 125 N N -0.048 118.666 118.700 0.023 0.000 2.714 125 N HA -0.141 4.599 4.740 0.000 0.000 0.250 125 N C -0.034 175.485 175.510 0.016 0.000 1.117 125 N CA 1.293 54.348 53.050 0.009 0.000 0.719 125 N CB -1.153 37.332 38.487 -0.004 0.000 1.081 125 N HN 0.526 nan 8.380 nan 0.000 0.557 126 S N -1.665 114.059 115.700 0.041 0.000 2.786 126 S HA 0.884 5.354 4.470 0.000 0.000 0.307 126 S C 0.908 175.556 174.600 0.080 0.000 1.121 126 S CA -0.137 58.103 58.200 0.067 0.000 0.975 126 S CB 2.229 65.502 63.200 0.122 0.000 1.220 126 S HN 0.397 nan 8.310 nan 0.000 0.550 127 G N -0.300 108.572 108.800 0.121 0.000 3.209 127 G HA2 0.636 4.596 3.960 0.000 0.000 0.236 127 G HA3 0.636 4.596 3.960 0.000 0.000 0.236 127 G C -1.035 173.950 174.900 0.142 0.000 1.329 127 G CA -0.642 44.519 45.100 0.101 0.000 1.015 127 G HN 0.484 nan 8.290 nan 0.000 0.571 128 I N 0.570 121.186 120.570 0.077 0.000 2.532 128 I HA 0.485 4.655 4.170 0.000 0.000 0.292 128 I C -0.153 176.006 176.117 0.071 0.000 1.014 128 I CA -0.501 60.794 61.300 -0.008 0.000 1.340 128 I CB 0.575 38.551 38.000 -0.041 0.000 1.422 128 I HN 0.685 nan 8.210 nan 0.000 0.528 129 Y N 0.000 120.300 120.300 -0.000 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 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758