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 1hnx_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.309 113.245 114.554 -0.001 0.000 2.754 6 T HA 0.337 4.687 4.350 0.000 0.000 0.286 6 T C 1.196 175.896 174.700 -0.001 0.000 0.997 6 T CA -0.639 61.460 62.100 -0.001 0.000 0.982 6 T CB 0.542 69.410 68.868 -0.001 0.000 1.027 6 T HN 0.212 nan 8.240 nan 0.000 0.529 7 I N 1.452 122.022 120.570 -0.001 0.000 2.133 7 I HA -0.079 4.091 4.170 0.000 0.000 0.238 7 I C 2.621 178.738 176.117 -0.001 0.000 1.074 7 I CA 1.458 62.757 61.300 -0.001 0.000 1.342 7 I CB -1.790 36.210 38.000 -0.001 0.000 1.053 7 I HN 0.818 nan 8.210 nan 0.000 0.404 8 N N 0.953 119.653 118.700 -0.001 0.000 2.096 8 N HA -0.267 4.473 4.740 0.000 0.000 0.195 8 N C 1.842 177.351 175.510 -0.001 0.000 1.017 8 N CA 1.802 54.852 53.050 -0.001 0.000 0.870 8 N CB -0.033 38.454 38.487 -0.001 0.000 1.024 8 N HN 0.399 nan 8.380 nan 0.000 0.434 9 Q N -0.237 119.563 119.800 -0.001 0.000 2.020 9 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 9 Q C 2.247 178.247 176.000 -0.001 0.000 0.982 9 Q CA 1.293 57.096 55.803 -0.001 0.000 0.838 9 Q CB -0.288 28.450 28.738 -0.001 0.000 0.899 9 Q HN 0.439 nan 8.270 nan 0.000 0.423 10 L N 0.400 121.622 121.223 -0.001 0.000 2.043 10 L HA -0.244 4.096 4.340 0.000 0.000 0.212 10 L C 2.369 179.239 176.870 -0.001 0.000 1.075 10 L CA 1.042 55.881 54.840 -0.001 0.000 0.752 10 L CB -0.455 41.603 42.059 -0.001 0.000 0.891 10 L HN 0.154 nan 8.230 nan 0.000 0.432 11 V N -0.751 119.162 119.914 -0.001 0.000 2.343 11 V HA -0.271 3.849 4.120 0.000 0.000 0.247 11 V C 2.528 178.621 176.094 -0.001 0.000 1.051 11 V CA 1.646 63.945 62.300 -0.001 0.000 1.036 11 V CB -0.738 31.085 31.823 -0.001 0.000 0.654 11 V HN 0.422 nan 8.190 nan 0.000 0.451 12 R N 0.520 121.019 120.500 -0.001 0.000 2.064 12 R HA -0.081 4.259 4.340 0.000 0.000 0.228 12 R C 2.358 178.658 176.300 -0.000 0.000 1.144 12 R CA 1.565 57.665 56.100 -0.000 0.000 0.932 12 R CB -0.257 30.043 30.300 -0.000 0.000 0.833 12 R HN 0.474 nan 8.270 nan 0.000 0.429 13 K N -0.567 119.833 120.400 -0.000 0.000 2.308 13 K HA 0.153 4.473 4.320 0.000 0.000 0.197 13 K C 0.788 177.387 176.600 -0.001 0.000 1.049 13 K CA 0.416 56.703 56.287 -0.000 0.000 0.991 13 K CB 0.587 33.087 32.500 -0.000 0.000 0.836 13 K HN 0.324 nan 8.250 nan 0.000 0.500 14 G N 2.222 111.022 108.800 -0.001 0.000 2.894 14 G HA2 -0.255 3.705 3.960 0.000 0.000 0.247 14 G HA3 -0.255 3.705 3.960 0.000 0.000 0.247 14 G C -0.780 174.119 174.900 -0.001 0.000 1.442 14 G CA -0.631 44.468 45.100 -0.001 0.000 0.897 14 G HN 0.079 nan 8.290 nan 0.000 0.550 15 R N 0.448 120.948 120.500 -0.001 0.000 2.560 15 R HA 0.449 4.789 4.340 0.000 0.000 0.270 15 R C 0.554 176.853 176.300 -0.001 0.000 1.074 15 R CA -0.323 55.776 56.100 -0.001 0.000 1.140 15 R CB 0.982 31.281 30.300 -0.002 0.000 1.073 15 R HN 0.823 nan 8.270 nan 0.000 0.527 16 E N 2.009 122.208 120.200 -0.001 0.000 2.129 16 E HA 0.137 4.487 4.350 0.000 0.000 0.268 16 E C -0.783 175.816 176.600 -0.002 0.000 0.900 16 E CA -0.742 55.657 56.400 -0.001 0.000 0.755 16 E CB 0.841 30.540 29.700 -0.001 0.000 1.117 16 E HN 0.063 nan 8.360 nan 0.000 0.410 17 K N 2.854 123.253 120.400 -0.002 0.000 2.412 17 K HA 0.120 4.440 4.320 0.000 0.000 0.281 17 K C -0.223 176.375 176.600 -0.003 0.000 1.027 17 K CA -0.229 56.056 56.287 -0.003 0.000 0.989 17 K CB 1.209 33.707 32.500 -0.003 0.000 0.935 17 K HN 0.393 nan 8.250 nan 0.000 0.475 18 V N 4.306 124.218 119.914 -0.003 0.000 2.843 18 V HA 0.057 4.177 4.120 0.000 0.000 0.305 18 V C 0.756 176.847 176.094 -0.004 0.000 1.065 18 V CA 0.002 62.300 62.300 -0.004 0.000 1.116 18 V CB 0.418 32.238 31.823 -0.004 0.000 0.968 18 V HN 0.616 nan 8.190 nan 0.000 0.487 19 R N 3.451 123.950 120.500 -0.003 0.000 2.480 19 R HA 0.477 4.817 4.340 0.000 0.000 0.306 19 R C -0.839 175.459 176.300 -0.004 0.000 0.958 19 R CA -0.786 55.312 56.100 -0.003 0.000 0.861 19 R CB 1.784 32.083 30.300 -0.001 0.000 1.171 19 R HN 0.606 nan 8.270 nan 0.000 0.445 20 K N 2.563 122.959 120.400 -0.006 0.000 2.205 20 K HA 0.227 4.547 4.320 0.000 0.000 0.279 20 K C -0.346 176.251 176.600 -0.006 0.000 1.027 20 K CA -0.376 55.907 56.287 -0.007 0.000 0.932 20 K CB 1.241 33.734 32.500 -0.011 0.000 1.032 20 K HN 0.231 nan 8.250 nan 0.000 0.466 21 K N 1.590 121.987 120.400 -0.005 0.000 2.240 21 K HA 0.114 4.434 4.320 0.000 0.000 0.271 21 K C -0.123 176.474 176.600 -0.005 0.000 1.018 21 K CA -0.382 55.904 56.287 -0.002 0.000 0.874 21 K CB 1.708 34.209 32.500 0.002 0.000 1.098 21 K HN 0.511 nan 8.250 nan 0.000 0.458 22 S N 2.181 117.879 115.700 -0.003 0.000 2.558 22 S HA -0.030 4.440 4.470 0.000 0.000 0.287 22 S C 0.483 175.079 174.600 -0.007 0.000 1.321 22 S CA 0.330 58.526 58.200 -0.007 0.000 1.048 22 S CB 0.396 63.594 63.200 -0.003 0.000 0.844 22 S HN 0.587 nan 8.310 nan 0.000 0.512 23 K N 2.281 122.669 120.400 -0.020 0.000 2.455 23 K HA 0.333 4.653 4.320 0.000 0.000 0.206 23 K C -1.171 175.396 176.600 -0.055 0.000 1.027 23 K CA -0.044 56.220 56.287 -0.038 0.000 1.113 23 K CB 0.882 33.349 32.500 -0.055 0.000 0.850 23 K HN 0.394 nan 8.250 nan 0.000 0.503 24 V N 2.076 121.992 119.914 0.003 0.000 2.757 24 V HA 0.137 4.257 4.120 0.000 0.000 0.262 24 V C -2.797 173.380 176.094 0.138 0.000 0.971 24 V CA -1.059 61.298 62.300 0.095 0.000 0.906 24 V CB 1.725 33.607 31.823 0.099 0.000 1.056 24 V HN 0.019 nan 8.190 nan 0.000 0.489 25 P HA 0.306 nan 4.420 nan 0.000 0.231 25 P C 0.646 177.813 177.300 -0.221 0.000 1.811 25 P CA 0.068 63.138 63.100 -0.050 0.000 1.051 25 P CB 0.663 32.342 31.700 -0.035 0.000 1.951 26 A N 2.362 125.116 122.820 -0.111 0.000 2.346 26 A HA 0.171 4.491 4.320 0.000 0.000 0.242 26 A C 0.775 178.226 177.584 -0.222 0.000 1.323 26 A CA -0.110 51.818 52.037 -0.182 0.000 0.940 26 A CB -1.300 17.661 19.000 -0.065 0.000 0.943 26 A HN 0.442 nan 8.150 nan 0.000 0.501 27 L N -1.574 119.453 121.223 -0.328 0.000 3.727 27 L HA -0.367 3.973 4.340 0.000 0.000 0.327 27 L C 1.143 177.931 176.870 -0.136 0.000 1.191 27 L CA 1.933 56.607 54.840 -0.276 0.000 1.314 27 L CB -0.365 41.502 42.059 -0.321 0.000 1.369 27 L HN 0.678 nan 8.230 nan 0.000 0.566 28 K N 0.231 120.578 120.400 -0.088 0.000 2.799 28 K HA -0.273 4.047 4.320 0.000 0.000 0.253 28 K C 0.966 177.534 176.600 -0.053 0.000 0.974 28 K CA 1.204 57.461 56.287 -0.051 0.000 0.751 28 K CB -2.045 30.433 32.500 -0.037 0.000 1.218 28 K HN 1.493 nan 8.250 nan 0.000 0.465 29 G N 0.127 108.887 108.800 -0.066 0.000 2.390 29 G HA2 -0.265 3.696 3.960 0.000 0.000 0.299 29 G HA3 -0.265 3.696 3.960 0.000 0.000 0.299 29 G C 0.268 175.126 174.900 -0.070 0.000 1.002 29 G CA 0.630 45.693 45.100 -0.061 0.000 0.979 29 G HN 0.743 nan 8.290 nan 0.000 0.513 30 A N -0.359 122.415 122.820 -0.077 0.000 2.296 30 A HA 0.779 5.099 4.320 0.000 0.000 0.264 30 A C -0.011 177.478 177.584 -0.157 0.000 1.097 30 A CA -0.427 51.560 52.037 -0.084 0.000 0.811 30 A CB 0.613 19.584 19.000 -0.048 0.000 1.072 30 A HN 0.173 nan 8.150 nan 0.000 0.495 31 P HA 0.186 nan 4.420 nan 0.000 0.219 31 P C -0.522 176.191 177.300 -0.979 0.000 1.154 31 P CA 0.962 63.703 63.100 -0.598 0.000 0.826 31 P CB 0.100 31.468 31.700 -0.553 0.000 0.795 32 F N -2.271 117.679 119.950 -0.001 0.000 2.745 32 F HA 0.641 5.168 4.527 0.000 0.000 0.316 32 F C -0.137 175.661 175.800 -0.004 0.000 1.155 32 F CA -1.052 56.949 58.000 0.002 0.000 0.937 32 F CB 1.374 40.375 39.000 0.001 0.000 1.361 32 F HN -0.498 nan 8.300 nan 0.000 0.472 33 R N 0.650 121.290 120.500 0.234 0.000 2.633 33 R HA 0.491 4.831 4.340 0.000 0.000 0.255 33 R C -1.590 174.784 176.300 0.124 0.000 1.106 33 R CA -0.873 55.300 56.100 0.121 0.000 0.959 33 R CB 1.690 32.001 30.300 0.018 0.000 1.259 33 R HN 0.824 nan 8.270 nan 0.000 0.453 34 R N 1.857 122.440 120.500 0.137 0.000 2.549 34 R HA 0.872 5.212 4.340 0.000 0.000 0.267 34 R C -0.308 176.022 176.300 0.050 0.000 1.045 34 R CA -0.356 55.834 56.100 0.150 0.000 1.115 34 R CB 1.563 31.988 30.300 0.209 0.000 1.121 34 R HN 0.615 nan 8.270 nan 0.000 0.543 35 G N -0.245 108.573 108.800 0.031 0.000 2.706 35 G HA2 0.486 4.446 3.960 0.000 0.000 0.307 35 G HA3 0.486 4.446 3.960 0.000 0.000 0.307 35 G C -1.669 173.227 174.900 -0.007 0.000 1.307 35 G CA -0.775 44.327 45.100 0.004 0.000 0.790 35 G HN 0.447 nan 8.290 nan 0.000 0.503 36 V N -0.510 119.405 119.914 0.001 0.000 2.680 36 V HA 0.433 4.553 4.120 0.000 0.000 0.309 36 V C 0.076 176.174 176.094 0.007 0.000 1.052 36 V CA -0.786 61.520 62.300 0.009 0.000 0.908 36 V CB 1.467 33.307 31.823 0.028 0.000 1.001 36 V HN 0.959 nan 8.190 nan 0.000 0.431 37 C N 2.772 122.071 119.300 -0.003 0.000 2.652 37 C HA 0.408 4.868 4.460 0.000 0.000 0.412 37 C C 1.781 176.736 174.990 -0.059 0.000 1.294 37 C CA 0.125 59.125 59.018 -0.030 0.000 2.127 37 C CB 0.504 28.221 27.740 -0.039 0.000 2.691 37 C HN 1.076 nan 8.230 nan 0.000 0.615 38 T N 0.739 115.259 114.554 -0.057 0.000 3.138 38 T HA 0.157 4.507 4.350 0.000 0.000 0.245 38 T C -0.050 174.600 174.700 -0.084 0.000 0.982 38 T CA 0.471 62.530 62.100 -0.068 0.000 1.134 38 T CB 0.305 69.157 68.868 -0.026 0.000 1.032 38 T HN 0.488 nan 8.240 nan 0.000 0.442 39 V N 2.209 122.090 119.914 -0.055 0.000 2.623 39 V HA 0.482 4.602 4.120 0.000 0.000 0.304 39 V C -0.678 175.392 176.094 -0.039 0.000 1.054 39 V CA -0.838 61.434 62.300 -0.046 0.000 0.882 39 V CB 2.157 33.963 31.823 -0.027 0.000 1.002 39 V HN 0.061 nan 8.190 nan 0.000 0.424 40 V N 5.480 125.374 119.914 -0.032 0.000 2.154 40 V HA 0.311 4.431 4.120 0.000 0.000 0.265 40 V C 0.796 176.886 176.094 -0.007 0.000 1.293 40 V CA -0.139 62.149 62.300 -0.021 0.000 1.205 40 V CB 0.130 31.968 31.823 0.025 0.000 1.306 40 V HN 0.850 nan 8.190 nan 0.000 0.479 41 R N 1.570 122.058 120.500 -0.019 0.000 2.896 41 R HA 0.400 4.740 4.340 0.000 0.000 0.258 41 R C -0.299 175.996 176.300 -0.010 0.000 1.240 41 R CA -0.047 56.047 56.100 -0.009 0.000 1.109 41 R CB 0.659 30.954 30.300 -0.008 0.000 1.081 41 R HN 0.446 nan 8.270 nan 0.000 0.562 42 T N 1.058 115.611 114.554 -0.001 0.000 3.050 42 T HA 0.323 4.673 4.350 0.000 0.000 0.310 42 T C -1.067 173.639 174.700 0.010 0.000 0.978 42 T CA -0.608 61.494 62.100 0.004 0.000 1.013 42 T CB 1.427 70.303 68.868 0.012 0.000 1.000 42 T HN 0.248 nan 8.240 nan 0.000 0.447 43 V N 3.124 123.048 119.914 0.016 0.000 2.966 43 V HA 0.707 4.827 4.120 0.000 0.000 0.317 43 V C 0.594 176.709 176.094 0.035 0.000 1.070 43 V CA -0.898 61.418 62.300 0.026 0.000 1.008 43 V CB 1.967 33.810 31.823 0.035 0.000 1.070 43 V HN 0.983 nan 8.190 nan 0.000 0.457 44 T N 1.072 115.645 114.554 0.031 0.000 2.824 44 T HA 0.577 4.927 4.350 0.000 0.000 0.280 44 T C -2.672 172.047 174.700 0.032 0.000 0.995 44 T CA -1.893 60.225 62.100 0.030 0.000 1.009 44 T CB 1.481 70.362 68.868 0.022 0.000 0.955 44 T HN 0.425 nan 8.240 nan 0.000 0.452 45 P HA 0.236 nan 4.420 nan 0.000 0.272 45 P C 0.299 177.610 177.300 0.018 0.000 1.248 45 P CA -0.631 62.486 63.100 0.027 0.000 0.799 45 P CB 0.665 32.381 31.700 0.026 0.000 0.997 46 K N 0.441 120.849 120.400 0.013 0.000 2.842 46 K HA 0.155 4.475 4.320 0.000 0.000 0.310 46 K C 1.366 177.970 176.600 0.007 0.000 0.992 46 K CA -0.393 55.900 56.287 0.009 0.000 1.207 46 K CB -0.005 32.499 32.500 0.006 0.000 1.478 46 K HN 0.164 nan 8.250 nan 0.000 0.601 47 K N -0.088 120.315 120.400 0.005 0.000 2.342 47 K HA -0.286 4.034 4.320 0.000 0.000 0.205 47 K C -0.761 175.842 176.600 0.005 0.000 0.693 47 K CA 2.679 58.969 56.287 0.004 0.000 0.967 47 K CB -1.635 30.867 32.500 0.002 0.000 0.535 47 K HN 0.542 nan 8.250 nan 0.000 0.902 48 P HA 0.012 nan 4.420 nan 0.000 0.215 48 P C -0.373 176.931 177.300 0.007 0.000 1.144 48 P CA 0.641 63.744 63.100 0.005 0.000 0.874 48 P CB -0.113 31.589 31.700 0.004 0.000 0.796 49 N N 0.460 119.165 118.700 0.008 0.000 2.329 49 N HA 0.173 4.913 4.740 0.000 0.000 0.237 49 N C 0.108 175.627 175.510 0.015 0.000 1.258 49 N CA 0.419 53.476 53.050 0.011 0.000 0.866 49 N CB 0.170 38.664 38.487 0.012 0.000 1.102 49 N HN 0.097 nan 8.380 nan 0.000 0.440 50 S N 0.069 115.780 115.700 0.017 0.000 2.546 50 S HA 0.819 5.289 4.470 0.000 0.000 0.274 50 S C -1.473 173.142 174.600 0.025 0.000 1.121 50 S CA -0.054 58.158 58.200 0.020 0.000 0.887 50 S CB 1.512 64.721 63.200 0.016 0.000 1.094 50 S HN 0.856 nan 8.310 nan 0.000 0.474 51 A N 2.480 125.318 122.820 0.029 0.000 2.395 51 A HA 0.392 4.712 4.320 0.000 0.000 0.297 51 A C -2.307 175.301 177.584 0.040 0.000 0.966 51 A CA -0.826 51.232 52.037 0.035 0.000 0.570 51 A CB -0.084 18.942 19.000 0.043 0.000 1.447 51 A HN 0.910 nan 8.150 nan 0.000 0.511 52 L N 1.171 122.420 121.223 0.042 0.000 2.321 52 L HA 0.497 4.837 4.340 0.000 0.000 0.272 52 L C 0.053 176.955 176.870 0.052 0.000 1.050 52 L CA -0.717 54.147 54.840 0.040 0.000 0.893 52 L CB 0.814 42.890 42.059 0.028 0.000 1.272 52 L HN 0.610 nan 8.230 nan 0.000 0.435 53 R N 1.858 122.402 120.500 0.073 0.000 2.491 53 R HA 0.235 4.575 4.340 0.000 0.000 0.283 53 R C -0.328 175.955 176.300 -0.028 0.000 1.072 53 R CA -0.396 55.765 56.100 0.102 0.000 1.048 53 R CB 0.262 30.709 30.300 0.244 0.000 0.983 53 R HN 0.168 nan 8.270 nan 0.000 0.450 54 K N 1.551 121.841 120.400 -0.184 0.000 2.297 54 K HA 0.333 4.653 4.320 0.000 0.000 0.286 54 K C -0.372 175.986 176.600 -0.403 0.000 1.053 54 K CA -0.167 55.970 56.287 -0.250 0.000 0.940 54 K CB 0.945 33.301 32.500 -0.241 0.000 1.019 54 K HN 0.252 nan 8.250 nan 0.000 0.475 55 V N 0.471 120.246 119.914 -0.232 0.000 3.145 55 V HA 0.922 5.042 4.120 0.000 0.000 0.311 55 V C -0.981 175.021 176.094 -0.153 0.000 1.238 55 V CA -1.152 61.040 62.300 -0.180 0.000 1.066 55 V CB 2.106 33.890 31.823 -0.064 0.000 1.144 55 V HN 0.737 nan 8.190 nan 0.000 0.465 56 A N 0.963 123.730 122.820 -0.089 0.000 2.530 56 A HA 0.630 4.950 4.320 0.000 0.000 0.297 56 A C -1.189 176.383 177.584 -0.021 0.000 1.059 56 A CA -0.770 51.227 52.037 -0.065 0.000 0.782 56 A CB 1.368 20.314 19.000 -0.090 0.000 1.301 56 A HN 0.499 nan 8.150 nan 0.000 0.394 57 K N 1.085 121.476 120.400 -0.015 0.000 2.218 57 K HA 0.588 4.908 4.320 0.000 0.000 0.276 57 K C -0.507 176.093 176.600 -0.001 0.000 1.022 57 K CA -0.176 56.112 56.287 0.002 0.000 0.946 57 K CB 1.523 34.022 32.500 -0.002 0.000 1.000 57 K HN 0.554 nan 8.250 nan 0.000 0.468 58 V N 2.539 122.458 119.914 0.009 0.000 2.686 58 V HA 0.312 4.432 4.120 0.000 0.000 0.306 58 V C -0.344 175.757 176.094 0.011 0.000 1.065 58 V CA -1.083 61.219 62.300 0.004 0.000 0.894 58 V CB 1.931 33.752 31.823 -0.003 0.000 1.004 58 V HN 0.601 nan 8.190 nan 0.000 0.424 59 R N 4.034 124.542 120.500 0.014 0.000 2.196 59 R HA 0.564 4.904 4.340 0.000 0.000 0.340 59 R C -0.939 175.376 176.300 0.024 0.000 1.043 59 R CA -0.313 55.801 56.100 0.022 0.000 0.883 59 R CB 0.351 30.663 30.300 0.021 0.000 1.078 59 R HN 0.524 nan 8.270 nan 0.000 0.462 60 L N 3.395 124.642 121.223 0.041 0.000 2.399 60 L HA 0.268 4.608 4.340 0.000 0.000 0.266 60 L C 1.569 178.465 176.870 0.044 0.000 1.114 60 L CA 0.169 55.028 54.840 0.032 0.000 0.804 60 L CB 1.178 43.247 42.059 0.016 0.000 1.146 60 L HN 0.879 nan 8.230 nan 0.000 0.451 61 T N -2.718 111.852 114.554 0.027 0.000 2.946 61 T HA -0.141 4.209 4.350 0.000 0.000 0.271 61 T C 1.389 176.114 174.700 0.043 0.000 1.104 61 T CA 1.198 63.314 62.100 0.027 0.000 1.114 61 T CB -0.345 68.534 68.868 0.020 0.000 0.867 61 T HN 0.631 nan 8.240 nan 0.000 0.513 62 S N 0.649 116.380 115.700 0.052 0.000 2.603 62 S HA 0.415 4.885 4.470 0.000 0.000 0.220 62 S C 1.705 176.441 174.600 0.227 0.000 0.967 62 S CA 0.081 58.327 58.200 0.077 0.000 0.920 62 S CB -0.658 62.518 63.200 -0.039 0.000 0.773 62 S HN 1.120 nan 8.310 nan 0.000 0.529 63 G N 0.283 109.193 108.800 0.183 0.000 2.182 63 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 63 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 63 G C -0.439 174.570 174.900 0.183 0.000 1.042 63 G CA 0.074 45.268 45.100 0.156 0.000 0.775 63 G HN 0.521 nan 8.290 nan 0.000 0.501 64 Y N -0.388 119.901 120.300 -0.018 0.000 2.409 64 Y HA 0.595 5.145 4.550 0.000 0.000 0.343 64 Y C 0.063 175.948 175.900 -0.024 0.000 0.973 64 Y CA -1.533 56.556 58.100 -0.018 0.000 1.064 64 Y CB 1.907 40.349 38.460 -0.030 0.000 1.207 64 Y HN 0.133 nan 8.280 nan 0.000 0.452 65 E N 2.687 122.920 120.200 0.056 0.000 2.055 65 E HA 0.507 4.857 4.350 0.000 0.000 0.274 65 E C -0.959 175.682 176.600 0.068 0.000 0.949 65 E CA -0.495 55.928 56.400 0.039 0.000 0.775 65 E CB 0.952 30.654 29.700 0.003 0.000 1.097 65 E HN 0.395 nan 8.360 nan 0.000 0.404 66 V N -0.011 119.942 119.914 0.064 0.000 2.962 66 V HA 0.673 4.793 4.120 0.000 0.000 0.313 66 V C -0.008 176.141 176.094 0.092 0.000 1.099 66 V CA -0.846 61.514 62.300 0.100 0.000 0.971 66 V CB 2.295 34.167 31.823 0.082 0.000 1.028 66 V HN 0.432 nan 8.190 nan 0.000 0.430 67 T N 3.292 117.929 114.554 0.138 0.000 2.856 67 T HA 0.756 5.106 4.350 0.000 0.000 0.292 67 T C 0.058 174.860 174.700 0.170 0.000 0.980 67 T CA 0.462 62.629 62.100 0.112 0.000 1.091 67 T CB 1.081 70.006 68.868 0.095 0.000 0.936 67 T HN 1.486 nan 8.240 nan 0.000 0.503 68 A N 3.090 125.975 122.820 0.109 0.000 2.414 68 A HA 0.645 4.965 4.320 0.000 0.000 0.306 68 A C -1.272 176.346 177.584 0.057 0.000 1.054 68 A CA -0.762 51.358 52.037 0.138 0.000 0.724 68 A CB 0.914 19.983 19.000 0.115 0.000 1.267 68 A HN 0.813 nan 8.150 nan 0.000 0.418 69 Y N 1.667 121.913 120.300 -0.090 0.000 2.326 69 Y HA 0.548 5.098 4.550 0.000 0.000 0.333 69 Y C 0.023 175.845 175.900 -0.130 0.000 1.240 69 Y CA -0.087 57.901 58.100 -0.186 0.000 1.365 69 Y CB 0.684 38.874 38.460 -0.451 0.000 1.289 69 Y HN 0.504 nan 8.280 nan 0.000 0.548 70 I N 8.296 128.340 120.570 -0.876 0.000 2.442 70 I HA 0.261 4.431 4.170 0.000 0.000 0.279 70 I C -2.256 173.643 176.117 -0.363 0.000 1.081 70 I CA -2.069 58.938 61.300 -0.488 0.000 1.197 70 I CB 0.405 38.055 38.000 -0.584 0.000 1.394 70 I HN 0.428 nan 8.210 nan 0.000 0.488 71 P HA 0.192 nan 4.420 nan 0.000 0.271 71 P C 0.345 177.870 177.300 0.375 0.000 1.233 71 P CA 0.609 64.038 63.100 0.549 0.000 0.789 71 P CB 0.872 32.925 31.700 0.588 0.000 0.951 72 G N 0.679 109.711 108.800 0.387 0.000 2.712 72 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 72 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 72 G C 0.553 175.482 174.900 0.049 0.000 1.321 72 G CA -0.343 44.821 45.100 0.106 0.000 0.813 72 G HN 0.455 nan 8.290 nan 0.000 0.599 73 E N 0.283 120.459 120.200 -0.040 0.000 2.002 73 E HA -0.027 4.324 4.350 0.000 0.000 0.213 73 E C 1.680 178.299 176.600 0.030 0.000 1.024 73 E CA 1.936 58.329 56.400 -0.012 0.000 0.876 73 E CB -0.579 29.095 29.700 -0.044 0.000 0.799 73 E HN 1.239 nan 8.360 nan 0.000 0.497 74 G N 0.256 109.072 108.800 0.026 0.000 2.453 74 G HA2 0.474 4.434 3.960 0.000 0.000 0.323 74 G HA3 0.474 4.434 3.960 0.000 0.000 0.323 74 G C -0.486 174.456 174.900 0.070 0.000 1.198 74 G CA -0.433 44.683 45.100 0.027 0.000 0.959 74 G HN 0.326 nan 8.290 nan 0.000 0.482 75 H N -0.667 118.393 119.070 -0.016 0.000 3.436 75 H HA 0.531 5.088 4.556 0.000 0.000 0.312 75 H C -0.879 174.444 175.328 -0.009 0.000 1.675 75 H CA -0.703 55.340 56.048 -0.010 0.000 1.361 75 H CB 1.762 31.511 29.762 -0.022 0.000 1.731 75 H HN 0.513 nan 8.280 nan 0.000 0.732 76 N N 0.625 119.393 118.700 0.114 0.000 2.605 76 N HA 0.154 4.894 4.740 0.000 0.000 0.265 76 N C -1.383 174.228 175.510 0.168 0.000 1.625 76 N CA -0.224 52.844 53.050 0.029 0.000 0.862 76 N CB -0.080 38.420 38.487 0.023 0.000 1.415 76 N HN 0.403 nan 8.380 nan 0.000 0.513 77 L N 0.564 122.035 121.223 0.413 0.000 2.295 77 L HA 0.501 4.841 4.340 0.000 0.000 0.285 77 L C 0.234 177.179 176.870 0.125 0.000 1.035 77 L CA -0.470 54.495 54.840 0.208 0.000 0.806 77 L CB 1.648 43.773 42.059 0.110 0.000 1.214 77 L HN 0.108 nan 8.230 nan 0.000 0.426 78 Q N 0.754 120.583 119.800 0.047 0.000 2.873 78 Q HA 0.254 4.594 4.340 0.000 0.000 0.297 78 Q C 0.183 176.131 176.000 -0.087 0.000 1.064 78 Q CA -0.888 54.912 55.803 -0.004 0.000 0.816 78 Q CB 1.733 30.474 28.738 0.004 0.000 1.481 78 Q HN 0.463 nan 8.270 nan 0.000 0.488 79 E N 0.299 120.392 120.200 -0.179 0.000 2.492 79 E HA -0.202 4.148 4.350 0.000 0.000 0.204 79 E C -0.023 176.037 176.600 -0.900 0.000 1.073 79 E CA 0.987 57.111 56.400 -0.459 0.000 0.887 79 E CB 0.095 29.498 29.700 -0.496 0.000 0.813 79 E HN 0.370 nan 8.360 nan 0.000 0.562 80 H N -2.088 116.985 119.070 0.005 0.000 3.334 80 H HA 0.140 4.696 4.556 0.000 0.000 0.256 80 H C -0.293 175.031 175.328 -0.006 0.000 1.162 80 H CA -0.233 55.813 56.048 -0.004 0.000 1.030 80 H CB 0.258 30.015 29.762 -0.007 0.000 2.151 80 H HN -0.130 nan 8.280 nan 0.000 0.742 81 S N 1.719 117.449 115.700 0.050 0.000 2.537 81 S HA 0.151 4.621 4.470 0.000 0.000 0.286 81 S C 0.848 175.467 174.600 0.030 0.000 1.299 81 S CA -0.218 58.009 58.200 0.046 0.000 1.067 81 S CB 1.505 64.731 63.200 0.044 0.000 0.864 81 S HN 0.039 nan 8.310 nan 0.000 0.494 82 V N 4.911 124.832 119.914 0.012 0.000 2.461 82 V HA 0.466 4.586 4.120 0.000 0.000 0.275 82 V C 0.365 176.490 176.094 0.051 0.000 1.047 82 V CA -0.151 62.120 62.300 -0.047 0.000 0.955 82 V CB 1.243 32.948 31.823 -0.197 0.000 0.988 82 V HN 0.663 nan 8.190 nan 0.000 0.471 83 V N 5.969 125.943 119.914 0.101 0.000 3.156 83 V HA 0.734 4.854 4.120 0.000 0.000 0.310 83 V C -1.616 174.685 176.094 0.346 0.000 1.234 83 V CA -0.843 61.598 62.300 0.235 0.000 1.065 83 V CB 2.498 34.385 31.823 0.106 0.000 1.088 83 V HN 0.693 nan 8.190 nan 0.000 0.451 84 L N 2.587 123.948 121.223 0.230 0.000 2.381 84 L HA 0.654 4.994 4.340 0.000 0.000 0.274 84 L C -0.809 176.116 176.870 0.092 0.000 0.988 84 L CA 0.028 54.953 54.840 0.142 0.000 0.824 84 L CB 1.411 43.422 42.059 -0.080 0.000 1.263 84 L HN 0.589 nan 8.230 nan 0.000 0.410 85 I N 5.009 125.652 120.570 0.122 0.000 2.428 85 I HA 0.426 4.596 4.170 0.000 0.000 0.296 85 I C 0.781 177.072 176.117 0.289 0.000 0.985 85 I CA -0.294 61.093 61.300 0.145 0.000 1.260 85 I CB 1.348 39.354 38.000 0.010 0.000 1.389 85 I HN 0.750 nan 8.210 nan 0.000 0.484 86 R N 4.150 124.861 120.500 0.351 0.000 2.535 86 R HA 0.433 4.773 4.340 0.000 0.000 0.323 86 R C 0.358 176.832 176.300 0.290 0.000 0.979 86 R CA -0.040 56.342 56.100 0.470 0.000 1.120 86 R CB 0.465 31.082 30.300 0.527 0.000 1.306 86 R HN 0.742 nan 8.270 nan 0.000 0.540 87 G N -0.168 108.869 108.800 0.396 0.000 2.797 87 G HA2 0.240 4.200 3.960 0.000 0.000 0.686 87 G HA3 0.240 4.200 3.960 0.000 0.000 0.686 87 G C 0.083 175.076 174.900 0.154 0.000 1.452 87 G CA -0.308 45.006 45.100 0.357 0.000 0.986 87 G HN 1.077 nan 8.290 nan 0.000 0.595 88 G N 1.213 110.042 108.800 0.049 0.000 2.944 88 G HA2 0.467 4.427 3.960 0.000 0.000 0.471 88 G HA3 0.467 4.427 3.960 0.000 0.000 0.471 88 G C -0.215 174.764 174.900 0.131 0.000 1.388 88 G CA 0.131 45.237 45.100 0.011 0.000 1.087 88 G HN 0.868 nan 8.290 nan 0.000 0.596 89 R N -0.254 120.252 120.500 0.009 0.000 2.574 89 R HA 0.674 5.014 4.340 0.000 0.000 0.266 89 R C -0.162 176.192 176.300 0.089 0.000 1.157 89 R CA -0.623 55.477 56.100 -0.001 0.000 1.187 89 R CB 1.026 31.282 30.300 -0.073 0.000 1.179 89 R HN 0.343 nan 8.270 nan 0.000 0.600 90 V N 2.019 121.927 119.914 -0.010 0.000 2.385 90 V HA 0.056 4.176 4.120 0.000 0.000 0.277 90 V C 0.739 176.801 176.094 -0.053 0.000 1.012 90 V CA -0.558 61.701 62.300 -0.068 0.000 0.832 90 V CB 1.102 32.794 31.823 -0.218 0.000 1.028 90 V HN 0.713 nan 8.190 nan 0.000 0.436 91 K N 2.549 122.926 120.400 -0.038 0.000 2.334 91 K HA -0.246 4.074 4.320 0.000 0.000 0.204 91 K C 1.221 177.807 176.600 -0.022 0.000 1.043 91 K CA 2.237 58.507 56.287 -0.028 0.000 0.933 91 K CB 0.073 32.558 32.500 -0.025 0.000 0.734 91 K HN 0.650 nan 8.250 nan 0.000 0.479 92 D N -0.891 119.493 120.400 -0.027 0.000 2.301 92 D HA 0.074 4.714 4.640 0.000 0.000 0.206 92 D C -0.132 176.170 176.300 0.004 0.000 0.979 92 D CA 0.446 54.441 54.000 -0.009 0.000 0.874 92 D CB 0.302 41.100 40.800 -0.004 0.000 0.968 92 D HN 0.169 nan 8.370 nan 0.000 0.510 93 L N 2.315 123.540 121.223 0.004 0.000 2.297 93 L HA 0.374 4.714 4.340 0.000 0.000 0.277 93 L C -2.412 174.467 176.870 0.015 0.000 1.040 93 L CA -1.807 53.047 54.840 0.024 0.000 0.867 93 L CB 1.309 43.402 42.059 0.056 0.000 1.244 93 L HN -0.362 nan 8.230 nan 0.000 0.433 94 P HA 0.117 nan 4.420 nan 0.000 0.265 94 P C 0.958 178.270 177.300 0.019 0.000 1.193 94 P CA 0.601 63.706 63.100 0.010 0.000 0.765 94 P CB 1.048 32.754 31.700 0.010 0.000 0.823 95 G N 1.138 109.949 108.800 0.018 0.000 2.254 95 G HA2 -0.200 3.760 3.960 0.000 0.000 0.225 95 G HA3 -0.200 3.760 3.960 0.000 0.000 0.225 95 G C -0.087 174.845 174.900 0.052 0.000 1.003 95 G CA -0.123 44.999 45.100 0.037 0.000 0.622 95 G HN 0.519 nan 8.290 nan 0.000 0.507 96 V N 1.762 121.699 119.914 0.038 0.000 2.368 96 V HA 0.497 4.617 4.120 0.000 0.000 0.266 96 V C 1.305 177.386 176.094 -0.021 0.000 1.045 96 V CA -0.044 62.288 62.300 0.054 0.000 0.899 96 V CB 1.097 32.956 31.823 0.060 0.000 1.006 96 V HN 0.379 nan 8.190 nan 0.000 0.470 97 R N 2.605 123.050 120.500 -0.093 0.000 2.335 97 R HA 0.265 4.606 4.340 0.000 0.000 0.210 97 R C -0.663 175.231 176.300 -0.678 0.000 0.892 97 R CA 0.351 56.155 56.100 -0.493 0.000 1.048 97 R CB 0.603 30.383 30.300 -0.866 0.000 1.067 97 R HN 0.682 nan 8.270 nan 0.000 0.524 98 Y N -1.370 119.000 120.300 0.116 0.000 2.576 98 Y HA 0.412 4.962 4.550 0.000 0.000 0.346 98 Y C -0.254 175.773 175.900 0.211 0.000 1.018 98 Y CA -1.503 56.701 58.100 0.174 0.000 1.050 98 Y CB 0.762 39.297 38.460 0.126 0.000 1.280 98 Y HN -0.146 nan 8.280 nan 0.000 0.474 99 H N 0.762 119.985 119.070 0.254 0.000 2.479 99 H HA 0.527 5.083 4.556 0.000 0.000 0.335 99 H C -0.609 174.834 175.328 0.192 0.000 1.142 99 H CA -0.711 55.473 56.048 0.226 0.000 1.234 99 H CB 1.207 31.067 29.762 0.162 0.000 1.503 99 H HN 0.559 nan 8.280 nan 0.000 0.510 100 I N 2.441 123.152 120.570 0.236 0.000 2.395 100 I HA 0.050 4.220 4.170 0.000 0.000 0.289 100 I C -0.178 176.008 176.117 0.116 0.000 1.023 100 I CA -0.600 60.781 61.300 0.135 0.000 1.350 100 I CB 1.000 39.028 38.000 0.048 0.000 1.409 100 I HN 0.217 nan 8.210 nan 0.000 0.507 101 V N 8.198 128.148 119.914 0.059 0.000 2.415 101 V HA 0.127 4.247 4.120 0.000 0.000 0.267 101 V C 0.729 176.811 176.094 -0.020 0.000 1.042 101 V CA -0.262 62.029 62.300 -0.015 0.000 1.000 101 V CB -0.042 31.694 31.823 -0.145 0.000 1.015 101 V HN 0.633 nan 8.190 nan 0.000 0.478 102 R N 3.601 124.107 120.500 0.010 0.000 2.539 102 R HA 0.461 4.801 4.340 0.000 0.000 0.275 102 R C 1.333 177.626 176.300 -0.011 0.000 1.077 102 R CA 0.469 56.590 56.100 0.034 0.000 1.097 102 R CB 0.735 31.099 30.300 0.108 0.000 1.018 102 R HN 1.006 nan 8.270 nan 0.000 0.483 103 G N 0.522 109.319 108.800 -0.004 0.000 2.195 103 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 103 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 103 G C -0.153 174.694 174.900 -0.089 0.000 0.984 103 G CA -0.061 45.020 45.100 -0.032 0.000 0.633 103 G HN 0.430 nan 8.290 nan 0.000 0.525 104 V N 1.013 120.848 119.914 -0.133 0.000 2.487 104 V HA 0.730 4.850 4.120 0.000 0.000 0.298 104 V C 0.663 176.654 176.094 -0.170 0.000 1.028 104 V CA -0.271 61.856 62.300 -0.288 0.000 0.860 104 V CB 0.592 32.121 31.823 -0.491 0.000 0.991 104 V HN 0.586 nan 8.190 nan 0.000 0.427 105 Y N 1.679 121.966 120.300 -0.023 0.000 2.925 105 Y HA -0.353 4.197 4.550 0.000 0.000 0.464 105 Y C 1.422 177.323 175.900 0.002 0.000 1.216 105 Y CA 0.306 58.400 58.100 -0.010 0.000 2.434 105 Y CB -0.813 37.641 38.460 -0.011 0.000 1.252 105 Y HN 0.629 nan 8.280 nan 0.000 0.636 106 D N 0.665 121.198 120.400 0.221 0.000 2.357 106 D HA 0.030 4.670 4.640 0.000 0.000 0.216 106 D C 0.541 176.903 176.300 0.104 0.000 0.973 106 D CA 1.404 55.475 54.000 0.119 0.000 0.912 106 D CB -0.477 40.374 40.800 0.085 0.000 0.900 106 D HN 0.584 nan 8.370 nan 0.000 0.501 107 A N 0.581 123.469 122.820 0.113 0.000 2.437 107 A HA 0.558 4.878 4.320 0.000 0.000 0.303 107 A C 0.513 178.136 177.584 0.066 0.000 1.324 107 A CA -0.360 51.728 52.037 0.084 0.000 0.983 107 A CB -0.007 19.033 19.000 0.067 0.000 1.142 107 A HN 0.138 nan 8.150 nan 0.000 0.541 108 A N 2.563 125.425 122.820 0.071 0.000 2.386 108 A HA 0.598 4.918 4.320 0.000 0.000 0.248 108 A C 0.871 178.493 177.584 0.064 0.000 1.082 108 A CA 0.251 52.322 52.037 0.057 0.000 0.789 108 A CB 0.213 19.243 19.000 0.050 0.000 1.025 108 A HN 1.440 nan 8.150 nan 0.000 0.490 109 G N -0.071 108.762 108.800 0.055 0.000 2.395 109 G HA2 0.464 4.424 3.960 0.000 0.000 0.283 109 G HA3 0.464 4.424 3.960 0.000 0.000 0.283 109 G C -0.083 174.864 174.900 0.078 0.000 1.178 109 G CA -0.484 44.660 45.100 0.075 0.000 0.837 109 G HN 0.864 nan 8.290 nan 0.000 0.518 110 V N 2.505 122.482 119.914 0.105 0.000 2.621 110 V HA -0.115 4.005 4.120 0.000 0.000 0.300 110 V C 0.956 177.070 176.094 0.032 0.000 1.031 110 V CA 0.680 63.016 62.300 0.059 0.000 1.210 110 V CB -0.633 31.202 31.823 0.021 0.000 0.864 110 V HN 0.669 nan 8.190 nan 0.000 0.477 111 K N 4.585 124.995 120.400 0.016 0.000 2.295 111 K HA 0.232 4.552 4.320 0.000 0.000 0.270 111 K C 0.572 177.169 176.600 -0.004 0.000 1.011 111 K CA -0.220 56.071 56.287 0.008 0.000 0.953 111 K CB 0.257 32.759 32.500 0.003 0.000 0.956 111 K HN 0.743 nan 8.250 nan 0.000 0.477 112 D N -0.290 120.109 120.400 -0.001 0.000 2.911 112 D HA -0.168 4.472 4.640 0.000 0.000 0.199 112 D C -0.204 176.090 176.300 -0.011 0.000 1.041 112 D CA 0.978 54.974 54.000 -0.007 0.000 1.013 112 D CB -0.466 40.326 40.800 -0.014 0.000 1.093 112 D HN 0.422 nan 8.370 nan 0.000 0.431 113 R N 0.660 121.154 120.500 -0.009 0.000 2.638 113 R HA 0.102 4.442 4.340 0.000 0.000 0.268 113 R C 1.387 177.692 176.300 0.009 0.000 1.006 113 R CA 0.792 56.886 56.100 -0.011 0.000 1.088 113 R CB 0.399 30.712 30.300 0.021 0.000 0.950 113 R HN 0.327 nan 8.270 nan 0.000 0.419 114 K N 1.556 121.961 120.400 0.010 0.000 2.562 114 K HA 0.156 4.476 4.320 0.000 0.000 0.218 114 K C 0.652 177.269 176.600 0.028 0.000 1.374 114 K CA -0.112 56.185 56.287 0.017 0.000 0.996 114 K CB 1.008 33.512 32.500 0.007 0.000 1.127 114 K HN 0.377 nan 8.250 nan 0.000 0.603 115 K N 0.479 120.902 120.400 0.039 0.000 3.233 115 K HA 0.219 4.539 4.320 0.000 0.000 0.241 115 K C 1.054 177.707 176.600 0.087 0.000 1.172 115 K CA -0.029 56.289 56.287 0.052 0.000 1.272 115 K CB -0.108 32.418 32.500 0.043 0.000 1.914 115 K HN -0.255 nan 8.250 nan 0.000 0.454 116 S N 2.778 118.561 115.700 0.138 0.000 2.988 116 S HA 0.012 4.482 4.470 0.000 0.000 0.237 116 S C 1.218 175.951 174.600 0.222 0.000 0.989 116 S CA 0.283 58.596 58.200 0.189 0.000 1.054 116 S CB -0.539 62.843 63.200 0.302 0.000 0.818 116 S HN 0.211 nan 8.310 nan 0.000 0.526 117 R N 1.009 121.606 120.500 0.163 0.000 2.198 117 R HA -0.185 4.155 4.340 0.000 0.000 0.258 117 R C 2.532 178.882 176.300 0.083 0.000 1.173 117 R CA 1.562 57.744 56.100 0.137 0.000 0.991 117 R CB -0.796 29.550 30.300 0.077 0.000 0.879 117 R HN 0.482 nan 8.270 nan 0.000 0.460 118 S N 0.557 116.280 115.700 0.038 0.000 2.365 118 S HA -0.137 4.333 4.470 0.000 0.000 0.225 118 S C 0.698 175.266 174.600 -0.053 0.000 1.039 118 S CA 1.255 59.450 58.200 -0.008 0.000 1.033 118 S CB 0.124 63.314 63.200 -0.016 0.000 0.887 118 S HN 0.249 nan 8.310 nan 0.000 0.447 119 K N -1.009 119.322 120.400 -0.115 0.000 2.117 119 K HA 0.312 4.633 4.320 0.000 0.000 0.240 119 K C 0.021 176.451 176.600 -0.283 0.000 1.031 119 K CA -0.142 55.950 56.287 -0.326 0.000 0.909 119 K CB 0.010 32.172 32.500 -0.563 0.000 1.097 119 K HN 0.371 nan 8.250 nan 0.000 0.492 120 Y N -1.094 119.225 120.300 0.032 0.000 4.851 120 Y HA -0.248 4.302 4.550 0.000 0.000 0.235 120 Y C 0.897 176.806 175.900 0.016 0.000 0.998 120 Y CA 0.374 58.495 58.100 0.035 0.000 1.980 120 Y CB -2.327 36.157 38.460 0.039 0.000 1.561 120 Y HN 1.000 nan 8.280 nan 0.000 0.585 121 G N 2.089 110.922 108.800 0.055 0.000 2.072 121 G HA2 -0.071 3.889 3.960 0.000 0.000 0.242 121 G HA3 -0.071 3.889 3.960 0.000 0.000 0.242 121 G C 0.162 175.093 174.900 0.052 0.000 0.694 121 G CA 1.078 46.194 45.100 0.027 0.000 1.084 121 G HN 1.182 nan 8.290 nan 0.000 0.350 122 T N -0.522 114.068 114.554 0.061 0.000 2.890 122 T HA 0.594 4.944 4.350 0.000 0.000 0.295 122 T C 0.234 174.954 174.700 0.034 0.000 0.993 122 T CA -1.172 60.959 62.100 0.052 0.000 0.979 122 T CB 1.944 70.853 68.868 0.069 0.000 0.967 122 T HN 0.337 nan 8.240 nan 0.000 0.441 123 K N 2.367 122.779 120.400 0.021 0.000 2.455 123 K HA 0.059 4.379 4.320 0.000 0.000 0.269 123 K C 0.459 177.069 176.600 0.016 0.000 0.972 123 K CA -0.180 56.115 56.287 0.014 0.000 0.938 123 K CB 0.551 33.056 32.500 0.009 0.000 0.931 123 K HN 0.738 nan 8.250 nan 0.000 0.507 124 K N 3.298 123.706 120.400 0.013 0.000 2.412 124 K HA 0.051 4.371 4.320 0.000 0.000 0.281 124 K C -1.948 174.658 176.600 0.011 0.000 1.027 124 K CA -1.165 55.130 56.287 0.013 0.000 0.989 124 K CB 0.316 32.822 32.500 0.010 0.000 0.935 124 K HN 0.301 nan 8.250 nan 0.000 0.475 125 P HA 0.038 nan 4.420 nan 0.000 0.270 125 P C -1.475 175.829 177.300 0.007 0.000 1.242 125 P CA -0.442 62.663 63.100 0.009 0.000 0.768 125 P CB 0.526 32.232 31.700 0.009 0.000 0.820 126 K N 2.952 123.356 120.400 0.006 0.000 2.163 126 K HA 0.018 4.338 4.320 0.000 0.000 0.267 126 K C 0.657 177.260 176.600 0.004 0.000 1.098 126 K CA 0.123 56.413 56.287 0.005 0.000 1.062 126 K CB -0.816 31.687 32.500 0.004 0.000 1.033 126 K HN 0.515 nan 8.250 nan 0.000 0.396 127 E N 1.449 121.651 120.200 0.004 0.000 2.338 127 E HA 0.441 4.791 4.350 0.000 0.000 0.272 127 E C -0.488 176.114 176.600 0.003 0.000 1.029 127 E CA -0.746 55.656 56.400 0.004 0.000 0.872 127 E CB 0.950 30.653 29.700 0.004 0.000 1.015 127 E HN 0.512 nan 8.360 nan 0.000 0.417 128 A N 0.000 122.822 122.820 0.003 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.002 0.000 0.836 128 A CB 0.000 19.001 19.000 0.002 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486