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 2bu1_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 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.072 52.037 0.058 0.000 0.836 1 A CB 0.000 19.031 19.000 0.051 0.000 0.831 2 S N -0.191 115.565 115.700 0.094 0.000 2.542 2 S HA 0.537 5.007 4.470 0.000 0.000 0.276 2 S C -0.532 174.159 174.600 0.151 0.000 1.148 2 S CA 0.134 58.415 58.200 0.135 0.000 0.886 2 S CB 0.965 64.254 63.200 0.149 0.000 1.109 2 S HN 1.588 nan 8.310 nan 0.000 0.458 3 N N 1.863 120.681 118.700 0.196 0.000 2.177 3 N HA 0.146 4.886 4.740 0.000 0.000 0.218 3 N C -0.388 175.345 175.510 0.372 0.000 1.182 3 N CA -0.172 53.007 53.050 0.214 0.000 0.882 3 N CB -0.030 38.555 38.487 0.163 0.000 1.052 3 N HN 0.372 nan 8.380 nan 0.000 0.519 4 F N 3.141 123.179 119.950 0.147 0.000 2.606 4 F HA 0.426 4.953 4.527 0.000 0.000 0.347 4 F C 0.075 175.965 175.800 0.150 0.000 1.207 4 F CA -0.871 57.184 58.000 0.091 0.000 1.306 4 F CB -0.694 38.240 39.000 -0.109 0.000 1.657 4 F HN 0.060 nan 8.300 nan 0.000 0.606 5 T N -0.289 114.431 114.554 0.278 0.000 2.858 5 T HA 0.351 4.701 4.350 0.000 0.000 0.285 5 T C -0.463 174.453 174.700 0.361 0.000 1.052 5 T CA -0.966 61.233 62.100 0.165 0.000 1.009 5 T CB 1.564 70.523 68.868 0.152 0.000 1.241 5 T HN 0.392 nan 8.240 nan 0.000 0.542 6 Q N 0.443 120.354 119.800 0.186 0.000 2.352 6 Q HA 0.520 4.860 4.340 0.000 0.000 0.260 6 Q C -1.239 174.888 176.000 0.212 0.000 0.976 6 Q CA -0.620 55.273 55.803 0.149 0.000 0.881 6 Q CB 0.196 28.953 28.738 0.031 0.000 1.235 6 Q HN 0.664 nan 8.270 nan 0.000 0.419 7 F N -0.160 119.769 119.950 -0.036 0.000 2.668 7 F HA 0.523 5.050 4.527 -0.000 0.000 0.309 7 F C -1.799 173.932 175.800 -0.116 0.000 1.117 7 F CA -1.357 56.589 58.000 -0.090 0.000 0.951 7 F CB 0.722 39.637 39.000 -0.142 0.000 1.323 7 F HN 0.149 nan 8.300 nan 0.000 0.451 8 V N 3.638 123.596 119.914 0.074 0.000 2.427 8 V HA 0.084 4.204 4.120 0.000 0.000 0.268 8 V C 0.669 176.760 176.094 -0.003 0.000 1.046 8 V CA -0.070 62.196 62.300 -0.056 0.000 0.970 8 V CB 0.708 32.521 31.823 -0.017 0.000 1.001 8 V HN 0.890 nan 8.190 nan 0.000 0.476 9 L N 6.716 127.806 121.223 -0.222 0.000 2.168 9 L HA 0.243 4.583 4.340 0.000 0.000 0.203 9 L C 0.702 177.512 176.870 -0.099 0.000 1.078 9 L CA 1.693 56.454 54.840 -0.132 0.000 0.780 9 L CB 0.495 42.376 42.059 -0.298 0.000 0.939 9 L HN 0.436 nan 8.230 nan 0.000 0.451 10 V N 1.028 120.834 119.914 -0.179 0.000 2.444 10 V HA 0.326 4.446 4.120 0.000 0.000 0.294 10 V C -1.099 174.933 176.094 -0.102 0.000 1.022 10 V CA -0.880 61.341 62.300 -0.131 0.000 0.850 10 V CB 1.316 33.028 31.823 -0.184 0.000 0.992 10 V HN 0.078 nan 8.190 nan 0.000 0.426 11 D N 4.051 124.417 120.400 -0.056 0.000 2.443 11 D HA 0.221 4.861 4.640 0.000 0.000 0.221 11 D C 0.084 176.363 176.300 -0.035 0.000 1.097 11 D CA -0.162 53.812 54.000 -0.043 0.000 0.865 11 D CB 0.615 41.399 40.800 -0.026 0.000 1.034 11 D HN 0.416 nan 8.370 nan 0.000 0.511 12 N N 2.952 121.628 118.700 -0.040 0.000 2.671 12 N HA 0.306 5.046 4.740 0.000 0.000 0.303 12 N C 0.830 176.326 175.510 -0.024 0.000 1.351 12 N CA 0.170 53.203 53.050 -0.028 0.000 0.991 12 N CB 0.862 39.330 38.487 -0.031 0.000 1.307 12 N HN 0.722 nan 8.380 nan 0.000 0.512 13 G N 0.598 109.385 108.800 -0.022 0.000 2.520 13 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 13 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 13 G C 0.670 175.557 174.900 -0.022 0.000 1.161 13 G CA -0.074 45.015 45.100 -0.018 0.000 0.946 13 G HN 0.387 nan 8.290 nan 0.000 0.565 14 G N -0.448 108.340 108.800 -0.020 0.000 2.850 14 G HA2 0.517 4.477 3.960 0.000 0.000 0.211 14 G HA3 0.517 4.477 3.960 0.000 0.000 0.211 14 G C 0.680 175.564 174.900 -0.026 0.000 1.124 14 G CA 1.828 46.915 45.100 -0.022 0.000 0.769 14 G HN 1.886 nan 8.290 nan 0.000 0.535 15 T N -3.132 111.407 114.554 -0.025 0.000 2.840 15 T HA 0.553 4.903 4.350 0.000 0.000 0.287 15 T C 0.598 175.280 174.700 -0.030 0.000 0.991 15 T CA 0.147 62.230 62.100 -0.027 0.000 0.964 15 T CB 1.718 70.574 68.868 -0.020 0.000 0.954 15 T HN 1.123 nan 8.240 nan 0.000 0.438 16 G N 2.155 110.932 108.800 -0.038 0.000 2.192 16 G HA2 -0.146 3.814 3.960 0.000 0.000 0.193 16 G HA3 -0.146 3.814 3.960 0.000 0.000 0.193 16 G C -0.340 174.521 174.900 -0.064 0.000 0.999 16 G CA -0.554 44.522 45.100 -0.041 0.000 0.659 16 G HN 0.780 nan 8.290 nan 0.000 0.503 17 D N 0.386 120.743 120.400 -0.072 0.000 2.443 17 D HA 0.386 5.026 4.640 0.000 0.000 0.239 17 D C 0.539 176.749 176.300 -0.151 0.000 1.136 17 D CA 0.322 54.262 54.000 -0.101 0.000 0.879 17 D CB 1.737 42.487 40.800 -0.084 0.000 1.195 17 D HN 0.124 nan 8.370 nan 0.000 0.443 18 V N 3.082 122.859 119.914 -0.229 0.000 2.333 18 V HA 0.212 4.332 4.120 0.000 0.000 0.274 18 V C 0.489 176.382 176.094 -0.335 0.000 1.028 18 V CA -0.346 61.740 62.300 -0.358 0.000 0.851 18 V CB 1.436 32.846 31.823 -0.688 0.000 1.000 18 V HN 0.466 nan 8.190 nan 0.000 0.456 19 T N 4.628 119.020 114.554 -0.271 0.000 2.867 19 T HA 0.555 4.905 4.350 0.000 0.000 0.282 19 T C -0.520 174.001 174.700 -0.299 0.000 1.000 19 T CA -0.271 61.668 62.100 -0.269 0.000 1.042 19 T CB 1.922 70.689 68.868 -0.169 0.000 0.973 19 T HN 0.372 nan 8.240 nan 0.000 0.465 20 V N 2.285 121.943 119.914 -0.427 0.000 2.604 20 V HA 0.841 4.961 4.120 0.000 0.000 0.305 20 V C -0.592 175.386 176.094 -0.193 0.000 1.043 20 V CA -0.538 61.557 62.300 -0.342 0.000 0.888 20 V CB 1.425 32.935 31.823 -0.522 0.000 0.995 20 V HN 1.099 nan 8.190 nan 0.000 0.429 21 A N 7.326 130.136 122.820 -0.018 0.000 2.380 21 A HA 0.977 5.297 4.320 0.000 0.000 0.315 21 A C -2.922 174.645 177.584 -0.029 0.000 1.101 21 A CA -2.059 49.992 52.037 0.024 0.000 0.771 21 A CB 1.798 20.769 19.000 -0.049 0.000 1.287 21 A HN 0.661 nan 8.150 nan 0.000 0.436 22 P HA 0.042 nan 4.420 nan 0.000 0.265 22 P C 0.618 177.723 177.300 -0.325 0.000 1.187 22 P CA 0.930 63.558 63.100 -0.786 0.000 0.766 22 P CB 0.934 31.788 31.700 -1.409 0.000 0.820 23 S N 1.329 116.938 115.700 -0.152 0.000 3.084 23 S HA 0.138 4.608 4.470 0.000 0.000 0.262 23 S C 0.205 174.854 174.600 0.081 0.000 1.081 23 S CA -0.117 58.076 58.200 -0.013 0.000 0.855 23 S CB 0.019 63.228 63.200 0.016 0.000 0.857 23 S HN 0.545 nan 8.310 nan 0.000 0.449 24 N N -0.855 117.936 118.700 0.152 0.000 2.484 24 N HA 0.437 5.177 4.740 0.000 0.000 0.269 24 N C -2.304 173.312 175.510 0.176 0.000 1.237 24 N CA -0.457 52.689 53.050 0.160 0.000 0.838 24 N CB 1.762 40.307 38.487 0.097 0.000 1.593 24 N HN 0.173 nan 8.380 nan 0.000 0.485 25 F N 2.242 122.143 119.950 -0.081 0.000 2.541 25 F HA 0.503 5.030 4.527 -0.000 0.000 0.368 25 F C -1.003 174.703 175.800 -0.156 0.000 1.530 25 F CA -0.676 57.170 58.000 -0.256 0.000 1.102 25 F CB -0.082 38.611 39.000 -0.513 0.000 1.382 25 F HN 0.497 nan 8.300 nan 0.000 0.541 26 A N 1.276 124.168 122.820 0.120 0.000 2.310 26 A HA 0.514 4.834 4.320 0.000 0.000 0.299 26 A C 0.591 178.181 177.584 0.009 0.000 1.147 26 A CA -0.181 51.862 52.037 0.010 0.000 0.818 26 A CB 0.021 19.032 19.000 0.019 0.000 1.096 26 A HN 0.606 nan 8.150 nan 0.000 0.495 27 N N 0.598 119.264 118.700 -0.056 0.000 2.727 27 N HA -0.190 4.550 4.740 0.000 0.000 0.249 27 N C 0.849 176.351 175.510 -0.012 0.000 1.048 27 N CA 1.702 54.726 53.050 -0.043 0.000 0.714 27 N CB -1.113 37.367 38.487 -0.012 0.000 0.959 27 N HN 1.993 nan 8.380 nan 0.000 0.544 28 G N -2.440 106.338 108.800 -0.038 0.000 2.168 28 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 28 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 28 G C 0.044 175.088 174.900 0.240 0.000 0.977 28 G CA 0.390 45.541 45.100 0.085 0.000 0.659 28 G HN 0.521 nan 8.290 nan 0.000 0.533 29 V N 1.145 121.197 119.914 0.231 0.000 2.293 29 V HA 0.731 4.851 4.120 0.000 0.000 0.275 29 V C 0.742 176.874 176.094 0.065 0.000 1.021 29 V CA -0.470 61.917 62.300 0.145 0.000 0.815 29 V CB 1.050 32.934 31.823 0.101 0.000 1.025 29 V HN 0.972 nan 8.190 nan 0.000 0.448 30 A N 4.384 127.055 122.820 -0.248 0.000 2.401 30 A HA 0.640 4.960 4.320 0.000 0.000 0.259 30 A C 0.052 177.485 177.584 -0.253 0.000 1.103 30 A CA -0.190 51.380 52.037 -0.779 0.000 0.789 30 A CB 0.482 18.713 19.000 -1.281 0.000 1.035 30 A HN 0.868 nan 8.150 nan 0.000 0.491 31 E N 2.407 122.486 120.200 -0.201 0.000 2.272 31 E HA 0.457 4.807 4.350 0.000 0.000 0.269 31 E C -1.667 174.965 176.600 0.053 0.000 0.877 31 E CA -0.574 55.876 56.400 0.084 0.000 0.755 31 E CB 1.226 30.987 29.700 0.102 0.000 1.192 31 E HN 0.746 nan 8.360 nan 0.000 0.422 32 W N 5.009 126.393 121.300 0.140 0.000 2.736 32 W HA 0.533 5.193 4.660 -0.000 0.000 0.335 32 W C -0.636 175.887 176.519 0.007 0.000 1.059 32 W CA -0.812 56.560 57.345 0.044 0.000 1.226 32 W CB 1.815 31.294 29.460 0.031 0.000 1.416 32 W HN 0.378 nan 8.180 nan 0.000 0.505 33 I N 2.158 122.832 120.570 0.174 0.000 2.686 33 I HA 0.123 4.293 4.170 0.000 0.000 0.295 33 I C 0.538 176.681 176.117 0.042 0.000 1.114 33 I CA -0.716 60.644 61.300 0.100 0.000 1.038 33 I CB 1.894 39.936 38.000 0.071 0.000 1.238 33 I HN 0.314 nan 8.210 nan 0.000 0.420 34 S N 3.559 119.283 115.700 0.041 0.000 2.624 34 S HA 0.401 4.871 4.470 0.000 0.000 0.263 34 S C 0.383 174.986 174.600 0.005 0.000 1.287 34 S CA -0.375 57.822 58.200 -0.005 0.000 0.990 34 S CB 1.508 64.719 63.200 0.019 0.000 0.950 34 S HN 0.617 nan 8.310 nan 0.000 0.561 35 S N 0.759 116.449 115.700 -0.017 0.000 2.634 35 S HA 0.395 4.865 4.470 0.000 0.000 0.261 35 S C 0.426 175.026 174.600 -0.000 0.000 1.271 35 S CA -0.173 58.019 58.200 -0.012 0.000 0.985 35 S CB -0.689 62.496 63.200 -0.025 0.000 0.968 35 S HN 0.868 nan 8.310 nan 0.000 0.568 36 N N -0.442 118.255 118.700 -0.004 0.000 5.833 36 N HA -0.180 4.560 4.740 0.000 0.000 0.357 36 N C -0.780 174.729 175.510 -0.001 0.000 0.922 36 N CA 0.805 53.853 53.050 -0.004 0.000 1.099 36 N CB -1.298 37.187 38.487 -0.004 0.000 0.862 36 N HN 0.655 nan 8.380 nan 0.000 0.427 37 S N 0.834 116.531 115.700 -0.005 0.000 2.702 37 S HA -0.112 4.358 4.470 0.000 0.000 0.314 37 S C 1.517 176.114 174.600 -0.005 0.000 1.244 37 S CA 0.471 58.666 58.200 -0.007 0.000 1.058 37 S CB 0.736 63.927 63.200 -0.015 0.000 0.783 37 S HN 0.539 nan 8.310 nan 0.000 0.503 38 R N 3.667 124.167 120.500 -0.000 0.000 2.120 38 R HA -0.110 4.230 4.340 0.000 0.000 0.234 38 R C 2.277 178.574 176.300 -0.006 0.000 1.123 38 R CA 2.112 58.215 56.100 0.005 0.000 0.975 38 R CB -0.896 29.411 30.300 0.011 0.000 0.866 38 R HN 0.721 nan 8.270 nan 0.000 0.446 39 S N -0.607 115.085 115.700 -0.014 0.000 2.423 39 S HA -0.132 4.338 4.470 0.000 0.000 0.231 39 S C 1.370 175.936 174.600 -0.056 0.000 1.014 39 S CA 1.001 59.185 58.200 -0.026 0.000 0.965 39 S CB -0.136 63.050 63.200 -0.023 0.000 0.785 39 S HN 0.572 nan 8.310 nan 0.000 0.495 40 Q N 0.522 120.287 119.800 -0.058 0.000 2.194 40 Q HA 0.517 4.857 4.340 0.000 0.000 0.214 40 Q C 0.266 176.212 176.000 -0.090 0.000 0.838 40 Q CA -0.057 55.689 55.803 -0.095 0.000 0.972 40 Q CB 0.883 29.575 28.738 -0.077 0.000 1.131 40 Q HN 0.650 nan 8.270 nan 0.000 0.498 41 A N 0.359 123.151 122.820 -0.046 0.000 2.322 41 A HA 0.419 4.739 4.320 0.000 0.000 0.269 41 A C -0.957 176.621 177.584 -0.009 0.000 1.094 41 A CA -0.298 51.752 52.037 0.021 0.000 0.807 41 A CB 0.252 19.277 19.000 0.042 0.000 1.047 41 A HN 0.173 nan 8.150 nan 0.000 0.487 42 Y N 0.557 120.820 120.300 -0.062 0.000 2.304 42 Y HA 0.458 5.008 4.550 0.000 0.000 0.327 42 Y C 0.702 176.586 175.900 -0.026 0.000 1.209 42 Y CA 0.558 58.621 58.100 -0.063 0.000 1.299 42 Y CB 1.067 39.479 38.460 -0.080 0.000 1.249 42 Y HN 0.675 nan 8.280 nan 0.000 0.519 43 K N 1.732 122.212 120.400 0.133 0.000 2.422 43 K HA 0.790 5.110 4.320 0.000 0.000 0.251 43 K C -2.165 174.534 176.600 0.165 0.000 0.933 43 K CA -0.644 55.726 56.287 0.139 0.000 0.798 43 K CB 1.650 34.213 32.500 0.106 0.000 1.238 43 K HN 0.494 nan 8.250 nan 0.000 0.428 44 V N 2.331 122.387 119.914 0.237 0.000 2.760 44 V HA 0.503 4.623 4.120 0.000 0.000 0.309 44 V C -0.638 175.709 176.094 0.422 0.000 1.077 44 V CA -0.678 61.785 62.300 0.270 0.000 0.910 44 V CB 1.936 33.883 31.823 0.208 0.000 1.008 44 V HN 1.034 nan 8.190 nan 0.000 0.424 45 T N 0.185 114.947 114.554 0.347 0.000 2.896 45 T HA 0.791 5.141 4.350 0.000 0.000 0.297 45 T C -0.958 173.942 174.700 0.334 0.000 1.108 45 T CA -0.773 61.542 62.100 0.359 0.000 1.004 45 T CB 1.870 70.871 68.868 0.222 0.000 1.159 45 T HN 0.990 nan 8.240 nan 0.000 0.499 46 C N 2.074 121.565 119.300 0.318 0.000 3.090 46 C HA 0.907 5.367 4.460 0.000 0.000 0.347 46 C C -1.029 174.059 174.990 0.162 0.000 1.147 46 C CA 0.327 59.504 59.018 0.265 0.000 1.305 46 C CB 0.694 28.656 27.740 0.371 0.000 1.692 46 C HN 1.601 nan 8.230 nan 0.000 0.506 47 S N 3.429 119.214 115.700 0.142 0.000 2.565 47 S HA 0.887 5.357 4.470 0.000 0.000 0.269 47 S C -1.460 173.135 174.600 -0.010 0.000 1.153 47 S CA -0.535 57.711 58.200 0.076 0.000 0.835 47 S CB 1.273 64.515 63.200 0.070 0.000 1.122 47 S HN 1.617 nan 8.310 nan 0.000 0.462 48 V N 0.646 120.496 119.914 -0.106 0.000 2.925 48 V HA 0.919 5.039 4.120 0.000 0.000 0.311 48 V C -0.437 175.549 176.094 -0.180 0.000 1.104 48 V CA -1.003 61.112 62.300 -0.309 0.000 0.954 48 V CB 1.480 32.989 31.823 -0.523 0.000 1.022 48 V HN 1.304 nan 8.190 nan 0.000 0.427 49 R N 1.596 121.988 120.500 -0.180 0.000 2.710 49 R HA 0.694 5.034 4.340 0.000 0.000 0.270 49 R C -1.345 174.893 176.300 -0.103 0.000 1.021 49 R CA -0.998 55.037 56.100 -0.107 0.000 0.889 49 R CB 1.935 32.198 30.300 -0.063 0.000 1.243 49 R HN 0.528 nan 8.270 nan 0.000 0.464 50 Q N 1.294 121.049 119.800 -0.076 0.000 2.423 50 Q HA 0.159 4.499 4.340 0.000 0.000 0.235 50 Q C 0.275 176.247 176.000 -0.046 0.000 1.100 50 Q CA 0.132 55.896 55.803 -0.065 0.000 0.908 50 Q CB 1.181 29.884 28.738 -0.060 0.000 1.312 50 Q HN 0.798 nan 8.270 nan 0.000 0.497 51 S N 1.341 117.018 115.700 -0.038 0.000 2.423 51 S HA -0.010 4.460 4.470 0.000 0.000 0.231 51 S C 0.832 175.423 174.600 -0.016 0.000 1.014 51 S CA 0.650 58.837 58.200 -0.021 0.000 0.965 51 S CB -0.106 63.088 63.200 -0.009 0.000 0.785 51 S HN 0.628 nan 8.310 nan 0.000 0.495 52 S N -0.697 114.991 115.700 -0.021 0.000 2.790 52 S HA 0.789 5.259 4.470 0.000 0.000 0.292 52 S C 0.844 175.427 174.600 -0.028 0.000 1.197 52 S CA -0.331 57.859 58.200 -0.017 0.000 0.851 52 S CB 0.687 63.884 63.200 -0.005 0.000 1.217 52 S HN 0.470 nan 8.310 nan 0.000 0.526 53 A N 0.354 123.160 122.820 -0.022 0.000 1.969 53 A HA 0.032 4.352 4.320 0.000 0.000 0.218 53 A C 1.992 179.536 177.584 -0.066 0.000 1.169 53 A CA 1.429 53.446 52.037 -0.033 0.000 0.635 53 A CB -0.826 18.166 19.000 -0.012 0.000 0.810 53 A HN 0.742 nan 8.150 nan 0.000 0.445 54 Q N -0.754 119.014 119.800 -0.054 0.000 2.378 54 Q HA 0.128 4.468 4.340 0.000 0.000 0.216 54 Q C -0.482 175.450 176.000 -0.113 0.000 0.892 54 Q CA 0.007 55.745 55.803 -0.109 0.000 0.931 54 Q CB 0.252 28.993 28.738 0.005 0.000 1.086 54 Q HN 0.524 nan 8.270 nan 0.000 0.528 55 N N 1.121 119.788 118.700 -0.055 0.000 2.370 55 N HA 0.379 5.119 4.740 0.000 0.000 0.303 55 N C -0.737 174.748 175.510 -0.042 0.000 1.103 55 N CA -0.352 52.677 53.050 -0.034 0.000 0.848 55 N CB 1.824 40.313 38.487 0.002 0.000 1.235 55 N HN -0.037 nan 8.380 nan 0.000 0.496 56 R N 0.719 121.202 120.500 -0.028 0.000 2.711 56 R HA 0.458 4.798 4.340 0.000 0.000 0.284 56 R C -0.575 175.716 176.300 -0.016 0.000 0.968 56 R CA -0.691 55.377 56.100 -0.054 0.000 0.924 56 R CB 2.230 32.489 30.300 -0.069 0.000 1.162 56 R HN 0.432 nan 8.270 nan 0.000 0.465 57 K N 2.159 122.518 120.400 -0.069 0.000 2.471 57 K HA 0.321 4.641 4.320 0.000 0.000 0.252 57 K C -1.640 174.932 176.600 -0.046 0.000 0.938 57 K CA -0.539 55.753 56.287 0.008 0.000 0.796 57 K CB 1.195 33.704 32.500 0.014 0.000 1.161 57 K HN 0.384 nan 8.250 nan 0.000 0.425 58 Y N 1.010 121.323 120.300 0.022 0.000 2.323 58 Y HA 0.325 4.875 4.550 0.000 0.000 0.331 58 Y C 0.147 176.068 175.900 0.036 0.000 1.092 58 Y CA -0.324 57.795 58.100 0.030 0.000 1.150 58 Y CB 2.306 40.782 38.460 0.026 0.000 1.200 58 Y HN 0.376 nan 8.280 nan 0.000 0.472 59 T N 5.310 119.976 114.554 0.186 0.000 2.864 59 T HA 0.583 4.933 4.350 0.000 0.000 0.299 59 T C -0.556 174.234 174.700 0.151 0.000 1.011 59 T CA -0.475 61.706 62.100 0.136 0.000 0.975 59 T CB 0.086 69.009 68.868 0.093 0.000 0.962 59 T HN 0.359 nan 8.240 nan 0.000 0.448 60 I N 3.132 123.784 120.570 0.136 0.000 2.474 60 I HA 0.538 4.708 4.170 0.000 0.000 0.294 60 I C -0.116 176.073 176.117 0.121 0.000 1.005 60 I CA -0.908 60.471 61.300 0.132 0.000 1.113 60 I CB 1.975 40.033 38.000 0.097 0.000 1.289 60 I HN 0.267 nan 8.210 nan 0.000 0.436 61 K N 4.850 125.333 120.400 0.140 0.000 2.464 61 K HA 0.795 5.115 4.320 0.000 0.000 0.253 61 K C -1.591 175.095 176.600 0.144 0.000 0.933 61 K CA -0.787 55.586 56.287 0.142 0.000 0.801 61 K CB 3.252 35.845 32.500 0.155 0.000 1.271 61 K HN 0.240 nan 8.250 nan 0.000 0.430 62 V N 1.791 121.782 119.914 0.129 0.000 2.841 62 V HA 0.355 4.475 4.120 0.000 0.000 0.310 62 V C -0.990 175.143 176.094 0.065 0.000 1.090 62 V CA -0.879 61.486 62.300 0.108 0.000 0.930 62 V CB 2.159 34.039 31.823 0.095 0.000 1.014 62 V HN 0.747 nan 8.190 nan 0.000 0.425 63 E N 2.323 122.531 120.200 0.012 0.000 2.224 63 E HA 0.620 4.970 4.350 0.000 0.000 0.265 63 E C -1.599 174.884 176.600 -0.196 0.000 0.878 63 E CA -0.593 55.710 56.400 -0.162 0.000 0.759 63 E CB 2.737 32.327 29.700 -0.183 0.000 1.164 63 E HN 0.414 nan 8.360 nan 0.000 0.414 64 V N 5.209 124.960 119.914 -0.271 0.000 2.357 64 V HA 0.388 4.508 4.120 0.000 0.000 0.284 64 V C -2.124 173.680 176.094 -0.484 0.000 1.018 64 V CA -1.637 60.434 62.300 -0.382 0.000 0.841 64 V CB 1.395 33.153 31.823 -0.109 0.000 0.991 64 V HN 0.570 nan 8.190 nan 0.000 0.437 65 P HA 0.449 nan 4.420 nan 0.000 0.287 65 P C -1.399 175.503 177.300 -0.662 0.000 1.279 65 P CA -1.002 61.737 63.100 -0.602 0.000 0.867 65 P CB 2.029 33.412 31.700 -0.528 0.000 1.127 66 K N 1.846 121.740 120.400 -0.843 0.000 2.404 66 K HA 0.306 4.626 4.320 0.000 0.000 0.257 66 K C -0.933 175.325 176.600 -0.569 0.000 1.026 66 K CA -0.779 54.954 56.287 -0.922 0.000 0.951 66 K CB -0.361 31.012 32.500 -1.878 0.000 1.203 66 K HN 0.120 nan 8.250 nan 0.000 0.446 67 V N 3.415 123.116 119.914 -0.355 0.000 2.673 67 V HA 0.460 4.580 4.120 0.000 0.000 0.303 67 V C 0.314 176.297 176.094 -0.186 0.000 1.046 67 V CA 0.699 62.864 62.300 -0.225 0.000 1.126 67 V CB 0.410 32.150 31.823 -0.138 0.000 0.934 67 V HN 0.919 nan 8.190 nan 0.000 0.487 68 A N 4.080 126.814 122.820 -0.144 0.000 2.610 68 A HA 0.758 5.078 4.320 0.000 0.000 0.291 68 A C -0.531 177.013 177.584 -0.066 0.000 1.086 68 A CA -0.607 51.371 52.037 -0.098 0.000 0.677 68 A CB 1.842 20.780 19.000 -0.104 0.000 1.278 68 A HN 0.590 nan 8.150 nan 0.000 0.414 69 T N 1.587 116.115 114.554 -0.043 0.000 2.771 69 T HA 0.509 4.859 4.350 0.000 0.000 0.281 69 T C -0.334 174.354 174.700 -0.020 0.000 0.982 69 T CA -0.139 61.943 62.100 -0.029 0.000 0.978 69 T CB 1.125 69.980 68.868 -0.022 0.000 0.930 69 T HN 0.623 nan 8.240 nan 0.000 0.447 70 Q N 2.184 121.974 119.800 -0.017 0.000 2.241 70 Q HA 0.467 4.807 4.340 0.000 0.000 0.254 70 Q C -1.115 174.882 176.000 -0.004 0.000 0.917 70 Q CA -0.432 55.366 55.803 -0.008 0.000 0.919 70 Q CB 0.898 29.632 28.738 -0.006 0.000 1.237 70 Q HN 0.538 nan 8.270 nan 0.000 0.434 71 T N 3.273 117.826 114.554 -0.000 0.000 2.847 71 T HA 0.459 4.809 4.350 0.000 0.000 0.291 71 T C -1.201 173.501 174.700 0.003 0.000 0.998 71 T CA -0.426 61.674 62.100 0.001 0.000 0.967 71 T CB 1.121 69.989 68.868 0.001 0.000 0.954 71 T HN 0.373 nan 8.240 nan 0.000 0.441 72 V N 2.423 122.339 119.914 0.003 0.000 2.482 72 V HA 0.650 4.770 4.120 0.000 0.000 0.295 72 V C 0.921 177.018 176.094 0.003 0.000 1.026 72 V CA -0.403 61.900 62.300 0.004 0.000 0.856 72 V CB 1.307 33.133 31.823 0.005 0.000 1.001 72 V HN 1.151 nan 8.190 nan 0.000 0.424 73 G N 3.502 112.305 108.800 0.004 0.000 2.198 73 G HA2 0.042 4.003 3.960 0.000 0.000 0.260 73 G HA3 0.042 4.003 3.960 0.000 0.000 0.260 73 G C 1.213 176.114 174.900 0.002 0.000 1.025 73 G CA 0.870 45.972 45.100 0.003 0.000 0.769 73 G HN 2.350 nan 8.290 nan 0.000 0.507 74 G N -3.080 105.721 108.800 0.002 0.000 2.199 74 G HA2 -0.066 3.894 3.960 0.000 0.000 0.254 74 G HA3 -0.066 3.894 3.960 0.000 0.000 0.254 74 G C 0.429 175.329 174.900 0.000 0.000 0.982 74 G CA 0.525 45.625 45.100 0.001 0.000 0.632 74 G HN 1.687 nan 8.290 nan 0.000 0.529 75 V N 2.694 122.608 119.914 0.000 0.000 2.364 75 V HA 0.486 4.606 4.120 0.000 0.000 0.272 75 V C 0.462 176.555 176.094 -0.001 0.000 1.036 75 V CA -0.166 62.133 62.300 -0.000 0.000 0.880 75 V CB 1.184 33.008 31.823 0.000 0.000 0.991 75 V HN 0.541 nan 8.190 nan 0.000 0.460 76 E N 6.400 126.598 120.200 -0.003 0.000 2.191 76 E HA 0.743 5.093 4.350 0.000 0.000 0.278 76 E C -1.332 175.264 176.600 -0.007 0.000 0.972 76 E CA -0.786 55.611 56.400 -0.005 0.000 0.804 76 E CB 2.028 31.724 29.700 -0.006 0.000 1.110 76 E HN 0.500 nan 8.360 nan 0.000 0.394 77 L N 2.849 124.067 121.223 -0.008 0.000 2.370 77 L HA 0.477 4.817 4.340 0.000 0.000 0.266 77 L C -2.475 174.384 176.870 -0.017 0.000 1.002 77 L CA -2.735 52.099 54.840 -0.010 0.000 0.818 77 L CB 2.367 44.421 42.059 -0.008 0.000 1.325 77 L HN 0.438 nan 8.230 nan 0.000 0.418 78 P HA 0.220 nan 4.420 nan 0.000 0.282 78 P C -0.907 176.372 177.300 -0.036 0.000 1.274 78 P CA -0.223 62.859 63.100 -0.029 0.000 0.770 78 P CB 1.172 32.856 31.700 -0.026 0.000 0.867 79 V N 0.359 120.243 119.914 -0.050 0.000 3.103 79 V HA 0.963 5.083 4.120 0.000 0.000 0.311 79 V C -1.157 174.877 176.094 -0.099 0.000 1.322 79 V CA -1.677 60.588 62.300 -0.057 0.000 1.063 79 V CB 1.604 33.403 31.823 -0.039 0.000 1.090 79 V HN 0.410 nan 8.190 nan 0.000 0.462 80 A N -0.285 122.468 122.820 -0.112 0.000 2.273 80 A HA 0.875 5.195 4.320 0.000 0.000 0.315 80 A C 1.025 178.504 177.584 -0.175 0.000 1.256 80 A CA -0.061 51.859 52.037 -0.193 0.000 0.851 80 A CB 1.092 19.974 19.000 -0.196 0.000 1.172 80 A HN 2.109 nan 8.150 nan 0.000 0.508 81 A N 3.240 125.899 122.820 -0.268 0.000 1.917 81 A HA 0.155 4.475 4.320 0.000 0.000 0.219 81 A C 0.879 178.457 177.584 -0.011 0.000 1.182 81 A CA 1.786 53.727 52.037 -0.162 0.000 0.633 81 A CB -0.400 18.458 19.000 -0.238 0.000 0.819 81 A HN 1.469 nan 8.150 nan 0.000 0.448 82 W N -3.891 117.391 121.300 -0.030 0.000 2.926 82 W HA 0.715 5.375 4.660 -0.000 0.000 0.361 82 W C -1.138 175.338 176.519 -0.072 0.000 1.195 82 W CA -1.150 56.185 57.345 -0.017 0.000 1.177 82 W CB 0.415 29.876 29.460 0.003 0.000 1.453 82 W HN -0.075 nan 8.180 nan 0.000 0.571 83 R N 0.896 121.602 120.500 0.343 0.000 2.725 83 R HA 0.524 4.864 4.340 0.000 0.000 0.277 83 R C -0.858 175.477 176.300 0.059 0.000 0.987 83 R CA -0.791 55.306 56.100 -0.005 0.000 0.901 83 R CB 2.600 32.658 30.300 -0.404 0.000 1.207 83 R HN 0.414 nan 8.270 nan 0.000 0.463 84 S N 1.572 117.234 115.700 -0.062 0.000 2.462 84 S HA 0.519 4.989 4.470 0.000 0.000 0.294 84 S C -1.373 173.100 174.600 -0.213 0.000 1.144 84 S CA -0.452 57.765 58.200 0.028 0.000 1.088 84 S CB 0.425 63.706 63.200 0.136 0.000 1.009 84 S HN 0.389 nan 8.310 nan 0.000 0.484 85 Y N 3.406 123.755 120.300 0.081 0.000 2.364 85 Y HA 0.619 5.169 4.550 0.000 0.000 0.340 85 Y C -0.270 175.665 175.900 0.059 0.000 0.975 85 Y CA -0.997 57.142 58.100 0.065 0.000 1.089 85 Y CB 1.498 39.992 38.460 0.057 0.000 1.192 85 Y HN 0.551 nan 8.280 nan 0.000 0.454 86 L N 4.940 126.276 121.223 0.189 0.000 2.325 86 L HA 0.597 4.937 4.340 0.000 0.000 0.281 86 L C -1.400 175.549 176.870 0.131 0.000 1.004 86 L CA -0.470 54.450 54.840 0.132 0.000 0.823 86 L CB 0.821 42.937 42.059 0.095 0.000 1.236 86 L HN 0.589 nan 8.230 nan 0.000 0.415 87 N N 7.138 125.903 118.700 0.109 0.000 2.399 87 N HA 0.621 5.361 4.740 0.000 0.000 0.280 87 N C -1.255 174.300 175.510 0.074 0.000 1.008 87 N CA -0.331 52.775 53.050 0.095 0.000 0.894 87 N CB 2.021 40.558 38.487 0.083 0.000 1.273 87 N HN 0.713 nan 8.380 nan 0.000 0.486 88 M N -0.515 119.129 119.600 0.073 0.000 2.386 88 M HA 0.579 5.059 4.480 0.000 0.000 0.293 88 M C -1.075 175.268 176.300 0.072 0.000 1.120 88 M CA -0.713 54.624 55.300 0.061 0.000 0.909 88 M CB 2.850 35.477 32.600 0.046 0.000 1.661 88 M HN 0.033 nan 8.290 nan 0.000 0.452 89 E N 2.828 123.067 120.200 0.066 0.000 2.187 89 E HA 0.625 4.975 4.350 0.000 0.000 0.268 89 E C -1.805 174.842 176.600 0.078 0.000 0.896 89 E CA -0.982 55.467 56.400 0.080 0.000 0.766 89 E CB 3.271 33.010 29.700 0.065 0.000 1.142 89 E HN 0.652 nan 8.360 nan 0.000 0.408 90 L N 2.299 123.592 121.223 0.116 0.000 2.372 90 L HA 0.339 4.679 4.340 0.000 0.000 0.273 90 L C -0.935 176.027 176.870 0.154 0.000 0.989 90 L CA -0.131 54.769 54.840 0.100 0.000 0.841 90 L CB 1.808 43.891 42.059 0.040 0.000 1.225 90 L HN 0.331 nan 8.230 nan 0.000 0.414 91 T N 6.750 121.364 114.554 0.101 0.000 2.744 91 T HA 0.625 4.975 4.350 0.000 0.000 0.291 91 T C -0.118 174.637 174.700 0.092 0.000 0.957 91 T CA 0.055 62.212 62.100 0.096 0.000 1.002 91 T CB 0.416 69.321 68.868 0.062 0.000 0.919 91 T HN 0.428 nan 8.240 nan 0.000 0.468 92 I N 5.481 126.115 120.570 0.107 0.000 2.468 92 I HA 0.308 4.478 4.170 0.000 0.000 0.284 92 I C -2.468 173.683 176.117 0.057 0.000 1.038 92 I CA -2.673 58.681 61.300 0.091 0.000 1.083 92 I CB 2.245 40.321 38.000 0.125 0.000 1.223 92 I HN 0.307 nan 8.210 nan 0.000 0.443 93 P HA 0.047 nan 4.420 nan 0.000 0.267 93 P C 1.200 178.449 177.300 -0.085 0.000 1.200 93 P CA -0.101 63.007 63.100 0.014 0.000 0.772 93 P CB 0.560 32.353 31.700 0.155 0.000 0.855 94 I N -2.069 118.320 120.570 -0.302 0.000 3.010 94 I HA -0.149 4.021 4.170 0.000 0.000 0.271 94 I C 0.607 176.511 176.117 -0.356 0.000 1.293 94 I CA 1.380 62.470 61.300 -0.350 0.000 1.452 94 I CB -0.755 36.986 38.000 -0.432 0.000 1.082 94 I HN 0.101 nan 8.210 nan 0.000 0.484 95 F N 2.317 122.278 119.950 0.020 0.000 2.780 95 F HA 0.394 4.921 4.527 -0.000 0.000 0.299 95 F C 1.851 177.662 175.800 0.018 0.000 1.146 95 F CA -0.189 57.821 58.000 0.016 0.000 1.428 95 F CB -0.621 38.387 39.000 0.013 0.000 1.115 95 F HN 0.025 nan 8.300 nan 0.000 0.583 96 A N 1.208 124.114 122.820 0.144 0.000 2.491 96 A HA 0.386 4.706 4.320 0.000 0.000 0.261 96 A C 0.852 178.479 177.584 0.072 0.000 1.101 96 A CA -0.031 52.066 52.037 0.101 0.000 0.772 96 A CB -0.471 18.574 19.000 0.075 0.000 1.043 96 A HN 0.316 nan 8.150 nan 0.000 0.501 97 T N 1.009 115.602 114.554 0.065 0.000 2.771 97 T HA 0.161 4.511 4.350 0.000 0.000 0.290 97 T C 1.011 175.733 174.700 0.036 0.000 1.005 97 T CA 0.002 62.131 62.100 0.048 0.000 0.944 97 T CB 0.235 69.128 68.868 0.043 0.000 1.147 97 T HN 0.482 nan 8.240 nan 0.000 0.534 98 N N 0.104 118.821 118.700 0.029 0.000 2.244 98 N HA -0.015 4.725 4.740 0.000 0.000 0.183 98 N C 2.191 177.710 175.510 0.015 0.000 1.016 98 N CA 1.087 54.150 53.050 0.022 0.000 0.866 98 N CB -0.673 37.825 38.487 0.019 0.000 0.980 98 N HN 0.568 nan 8.380 nan 0.000 0.430 99 S N 0.657 116.366 115.700 0.016 0.000 2.368 99 S HA -0.103 4.367 4.470 0.000 0.000 0.225 99 S C 1.160 175.766 174.600 0.010 0.000 1.030 99 S CA 1.053 59.260 58.200 0.011 0.000 0.999 99 S CB -0.244 62.963 63.200 0.012 0.000 0.844 99 S HN 0.362 nan 8.310 nan 0.000 0.459 100 D N 0.913 121.324 120.400 0.019 0.000 2.117 100 D HA -0.058 4.582 4.640 0.000 0.000 0.197 100 D C 2.043 178.349 176.300 0.011 0.000 0.987 100 D CA 0.871 54.883 54.000 0.020 0.000 0.829 100 D CB -0.503 40.319 40.800 0.037 0.000 0.961 100 D HN 0.366 nan 8.370 nan 0.000 0.460 101 C N 0.969 120.275 119.300 0.011 0.000 2.435 101 C HA -0.055 4.405 4.460 0.000 0.000 0.279 101 C C 2.553 177.529 174.990 -0.023 0.000 1.321 101 C CA 0.277 59.292 59.018 -0.005 0.000 1.752 101 C CB -0.753 26.988 27.740 0.002 0.000 1.959 101 C HN 0.396 nan 8.230 nan 0.000 0.500 102 E N 0.327 120.518 120.200 -0.016 0.000 2.150 102 E HA -0.191 4.159 4.350 0.000 0.000 0.193 102 E C 1.964 178.549 176.600 -0.024 0.000 0.985 102 E CA 0.781 57.167 56.400 -0.023 0.000 0.814 102 E CB -0.185 29.506 29.700 -0.015 0.000 0.752 102 E HN 0.496 nan 8.360 nan 0.000 0.466 103 L N 0.906 122.119 121.223 -0.016 0.000 2.093 103 L HA -0.117 4.223 4.340 0.000 0.000 0.208 103 L C 1.994 178.851 176.870 -0.021 0.000 1.085 103 L CA 1.317 56.149 54.840 -0.014 0.000 0.755 103 L CB -0.077 41.978 42.059 -0.006 0.000 0.904 103 L HN 0.111 nan 8.230 nan 0.000 0.435 104 I N -1.818 118.738 120.570 -0.024 0.000 2.226 104 I HA -0.274 3.896 4.170 0.000 0.000 0.245 104 I C 2.258 178.345 176.117 -0.050 0.000 1.100 104 I CA 1.003 62.283 61.300 -0.033 0.000 1.374 104 I CB -0.294 37.684 38.000 -0.036 0.000 1.057 104 I HN 0.055 nan 8.210 nan 0.000 0.413 105 V N 0.848 120.726 119.914 -0.060 0.000 2.427 105 V HA -0.257 3.863 4.120 0.000 0.000 0.248 105 V C 2.374 178.435 176.094 -0.055 0.000 1.051 105 V CA 1.722 63.979 62.300 -0.072 0.000 1.048 105 V CB -0.622 31.153 31.823 -0.080 0.000 0.666 105 V HN 0.382 nan 8.190 nan 0.000 0.456 106 K N 0.218 120.593 120.400 -0.041 0.000 2.147 106 K HA -0.102 4.218 4.320 0.000 0.000 0.205 106 K C 2.274 178.856 176.600 -0.030 0.000 1.049 106 K CA 1.370 57.637 56.287 -0.033 0.000 0.936 106 K CB -0.346 32.139 32.500 -0.025 0.000 0.722 106 K HN 0.482 nan 8.250 nan 0.000 0.446 107 A N 1.202 124.005 122.820 -0.028 0.000 1.930 107 A HA -0.133 4.187 4.320 0.000 0.000 0.217 107 A C 2.095 179.663 177.584 -0.027 0.000 1.175 107 A CA 1.310 53.333 52.037 -0.024 0.000 0.627 107 A CB -0.368 18.620 19.000 -0.020 0.000 0.815 107 A HN 0.169 nan 8.150 nan 0.000 0.443 108 M N -0.935 118.643 119.600 -0.036 0.000 2.132 108 M HA -0.199 4.281 4.480 0.000 0.000 0.263 108 M C 2.402 178.682 176.300 -0.035 0.000 1.065 108 M CA 1.556 56.833 55.300 -0.037 0.000 1.122 108 M CB -0.392 32.176 32.600 -0.054 0.000 1.365 108 M HN 0.500 nan 8.290 nan 0.000 0.411 109 Q N -0.310 119.467 119.800 -0.038 0.000 2.119 109 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 109 Q C 2.215 178.200 176.000 -0.026 0.000 0.972 109 Q CA 1.365 57.147 55.803 -0.034 0.000 0.847 109 Q CB -0.379 28.336 28.738 -0.038 0.000 0.903 109 Q HN 0.660 nan 8.270 nan 0.000 0.433 110 G N 1.281 110.067 108.800 -0.024 0.000 2.408 110 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 110 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 110 G C 1.410 176.300 174.900 -0.017 0.000 1.150 110 G CA 0.524 45.613 45.100 -0.019 0.000 0.776 110 G HN 0.260 nan 8.290 nan 0.000 0.542 111 L N 0.076 121.288 121.223 -0.017 0.000 2.127 111 L HA 0.093 4.433 4.340 0.000 0.000 0.211 111 L C 2.117 178.980 176.870 -0.012 0.000 1.089 111 L CA 1.510 56.341 54.840 -0.014 0.000 0.757 111 L CB -0.080 41.971 42.059 -0.013 0.000 0.899 111 L HN 0.205 nan 8.230 nan 0.000 0.434 112 L N -1.062 120.154 121.223 -0.012 0.000 2.693 112 L HA 0.153 4.493 4.340 0.000 0.000 0.235 112 L C 0.877 177.742 176.870 -0.008 0.000 1.127 112 L CA -0.272 54.563 54.840 -0.008 0.000 0.914 112 L CB -0.270 41.785 42.059 -0.007 0.000 1.193 112 L HN 0.071 nan 8.230 nan 0.000 0.502 113 K N 1.403 121.797 120.400 -0.011 0.000 2.436 113 K HA -0.016 4.304 4.320 0.000 0.000 0.275 113 K C -0.248 176.348 176.600 -0.007 0.000 0.999 113 K CA -0.342 55.939 56.287 -0.010 0.000 0.980 113 K CB 0.568 33.060 32.500 -0.012 0.000 0.919 113 K HN -0.057 nan 8.250 nan 0.000 0.484 114 D N 1.969 122.366 120.400 -0.004 0.000 2.525 114 D HA 0.017 4.657 4.640 0.000 0.000 0.235 114 D C 1.104 177.403 176.300 -0.003 0.000 1.137 114 D CA 1.781 55.780 54.000 -0.001 0.000 0.868 114 D CB 0.891 41.691 40.800 0.000 0.000 1.180 114 D HN 0.841 nan 8.370 nan 0.000 0.465 115 G N 2.639 111.438 108.800 -0.001 0.000 2.284 115 G HA2 -0.268 3.692 3.960 0.000 0.000 0.230 115 G HA3 -0.268 3.692 3.960 0.000 0.000 0.230 115 G C 0.597 175.490 174.900 -0.011 0.000 1.021 115 G CA -0.250 44.848 45.100 -0.004 0.000 0.619 115 G HN 0.521 nan 8.290 nan 0.000 0.510 116 N N 1.772 120.465 118.700 -0.013 0.000 2.444 116 N HA 0.404 5.144 4.740 0.000 0.000 0.255 116 N C -1.046 174.449 175.510 -0.025 0.000 1.255 116 N CA -1.127 51.911 53.050 -0.020 0.000 0.933 116 N CB 0.845 39.321 38.487 -0.017 0.000 1.143 116 N HN 0.036 nan 8.380 nan 0.000 0.453 117 P HA -0.151 nan 4.420 nan 0.000 0.217 117 P C 1.317 178.594 177.300 -0.039 0.000 1.162 117 P CA 1.373 64.439 63.100 -0.057 0.000 0.901 117 P CB 0.253 31.913 31.700 -0.067 0.000 0.793 118 I N -0.404 120.151 120.570 -0.025 0.000 2.202 118 I HA -0.113 4.057 4.170 0.000 0.000 0.242 118 I C -0.423 175.694 176.117 0.001 0.000 1.091 118 I CA 1.589 62.883 61.300 -0.011 0.000 1.368 118 I CB -1.905 36.091 38.000 -0.007 0.000 1.058 118 I HN 0.076 nan 8.210 nan 0.000 0.410 119 P HA -0.067 nan 4.420 nan 0.000 0.219 119 P C 1.614 178.923 177.300 0.016 0.000 1.150 119 P CA 1.355 64.461 63.100 0.010 0.000 0.814 119 P CB 0.057 31.761 31.700 0.007 0.000 0.787 120 S N 0.406 116.112 115.700 0.010 0.000 2.368 120 S HA -0.058 4.412 4.470 0.000 0.000 0.224 120 S C 2.243 176.866 174.600 0.038 0.000 1.029 120 S CA 1.314 59.526 58.200 0.020 0.000 0.988 120 S CB -0.914 62.292 63.200 0.009 0.000 0.838 120 S HN 0.196 nan 8.310 nan 0.000 0.462 121 A N 1.695 124.534 122.820 0.031 0.000 1.858 121 A HA -0.047 4.273 4.320 0.000 0.000 0.216 121 A C 2.073 179.688 177.584 0.051 0.000 1.190 121 A CA 1.256 53.327 52.037 0.056 0.000 0.617 121 A CB -0.793 18.229 19.000 0.037 0.000 0.827 121 A HN 0.464 nan 8.150 nan 0.000 0.443 122 I N -0.056 120.535 120.570 0.036 0.000 2.127 122 I HA -0.311 3.859 4.170 0.000 0.000 0.241 122 I C 2.913 179.053 176.117 0.038 0.000 1.075 122 I CA 1.235 62.556 61.300 0.035 0.000 1.334 122 I CB -0.419 37.600 38.000 0.033 0.000 1.040 122 I HN 0.350 nan 8.210 nan 0.000 0.405 123 A N 0.457 123.300 122.820 0.038 0.000 2.076 123 A HA -0.017 4.303 4.320 0.000 0.000 0.220 123 A C 2.034 179.642 177.584 0.040 0.000 1.160 123 A CA 1.755 53.815 52.037 0.039 0.000 0.653 123 A CB -0.536 18.485 19.000 0.035 0.000 0.801 123 A HN 0.474 nan 8.150 nan 0.000 0.455 124 A N -1.254 121.593 122.820 0.044 0.000 2.574 124 A HA 0.390 4.710 4.320 0.000 0.000 0.283 124 A C 0.615 178.220 177.584 0.035 0.000 1.270 124 A CA 0.006 52.069 52.037 0.043 0.000 0.945 124 A CB -0.344 18.692 19.000 0.060 0.000 1.127 124 A HN 0.368 nan 8.150 nan 0.000 0.522 125 N N 0.113 118.830 118.700 0.028 0.000 2.708 125 N HA -0.141 4.599 4.740 0.000 0.000 0.249 125 N C -0.255 175.268 175.510 0.023 0.000 1.097 125 N CA 1.350 54.409 53.050 0.014 0.000 0.710 125 N CB -1.012 37.475 38.487 -0.001 0.000 1.032 125 N HN 0.520 nan 8.380 nan 0.000 0.551 126 S N -1.757 113.973 115.700 0.049 0.000 2.715 126 S HA 0.851 5.321 4.470 0.000 0.000 0.307 126 S C 0.911 175.565 174.600 0.090 0.000 1.119 126 S CA -0.192 58.055 58.200 0.078 0.000 0.937 126 S CB 2.397 65.682 63.200 0.141 0.000 1.150 126 S HN 0.370 nan 8.310 nan 0.000 0.521 127 G N -0.007 108.867 108.800 0.124 0.000 3.008 127 G HA2 0.622 4.582 3.960 0.000 0.000 0.181 127 G HA3 0.622 4.582 3.960 0.000 0.000 0.181 127 G C -0.879 174.102 174.900 0.135 0.000 1.309 127 G CA -0.552 44.609 45.100 0.102 0.000 1.009 127 G HN 0.502 nan 8.290 nan 0.000 0.584 128 I N 0.665 121.285 120.570 0.082 0.000 2.428 128 I HA 0.491 4.661 4.170 0.000 0.000 0.296 128 I C -0.328 175.842 176.117 0.089 0.000 0.985 128 I CA -0.597 60.703 61.300 -0.001 0.000 1.260 128 I CB 0.628 38.610 38.000 -0.029 0.000 1.389 128 I HN 0.666 nan 8.210 nan 0.000 0.484 129 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 -0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758