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 2wdh_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 0.000 177.300 177.300 -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 31.700 31.700 -0.001 0.000 0.726 6 T N 0.906 115.459 114.554 -0.001 0.000 2.704 6 T HA -0.150 4.200 4.350 0.000 0.000 0.251 6 T C 1.610 176.310 174.700 -0.001 0.000 1.019 6 T CA 0.093 62.193 62.100 -0.001 0.000 1.146 6 T CB 0.300 69.167 68.868 -0.001 0.000 1.043 6 T HN 0.185 nan 8.240 nan 0.000 0.466 7 I N 3.799 124.369 120.570 -0.001 0.000 2.113 7 I HA -0.271 3.899 4.170 0.000 0.000 0.242 7 I C 2.639 178.756 176.117 -0.000 0.000 1.057 7 I CA 2.404 63.703 61.300 -0.001 0.000 1.314 7 I CB -1.734 36.266 38.000 -0.001 0.000 1.022 7 I HN 0.933 nan 8.210 nan 0.000 0.408 8 N N 0.252 118.952 118.700 -0.000 0.000 2.091 8 N HA -0.268 4.472 4.740 0.000 0.000 0.193 8 N C 1.846 177.356 175.510 -0.000 0.000 1.021 8 N CA 1.388 54.438 53.050 -0.000 0.000 0.862 8 N CB 0.059 38.546 38.487 -0.000 0.000 1.018 8 N HN 0.499 nan 8.380 nan 0.000 0.429 9 Q N 0.212 120.012 119.800 -0.000 0.000 2.030 9 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 9 Q C 2.323 178.323 176.000 -0.000 0.000 0.986 9 Q CA 1.483 57.286 55.803 -0.000 0.000 0.843 9 Q CB -0.150 28.588 28.738 -0.000 0.000 0.904 9 Q HN 0.445 nan 8.270 nan 0.000 0.420 10 L N -0.100 121.123 121.223 -0.000 0.000 2.079 10 L HA -0.191 4.149 4.340 0.000 0.000 0.210 10 L C 2.308 179.177 176.870 -0.000 0.000 1.081 10 L CA 0.789 55.629 54.840 -0.000 0.000 0.752 10 L CB -0.528 41.530 42.059 -0.001 0.000 0.896 10 L HN 0.063 nan 8.230 nan 0.000 0.433 11 V N -0.519 119.395 119.914 -0.000 0.000 2.594 11 V HA -0.223 3.897 4.120 0.000 0.000 0.253 11 V C 2.528 178.622 176.094 -0.000 0.000 1.069 11 V CA 1.567 63.867 62.300 -0.000 0.000 1.082 11 V CB -0.726 31.097 31.823 -0.000 0.000 0.680 11 V HN 0.413 nan 8.190 nan 0.000 0.469 12 R N -0.137 120.363 120.500 -0.000 0.000 2.048 12 R HA 0.034 4.374 4.340 0.000 0.000 0.221 12 R C 2.369 178.669 176.300 -0.000 0.000 1.174 12 R CA 0.876 56.976 56.100 -0.000 0.000 0.971 12 R CB -0.234 30.066 30.300 -0.000 0.000 0.863 12 R HN 0.282 nan 8.270 nan 0.000 0.439 13 K N -0.453 119.947 120.400 -0.000 0.000 2.017 13 K HA 0.170 4.490 4.320 0.000 0.000 0.207 13 K C 0.603 177.203 176.600 -0.000 0.000 1.035 13 K CA 1.128 57.415 56.287 -0.000 0.000 0.947 13 K CB -0.277 32.222 32.500 -0.000 0.000 0.749 13 K HN 0.431 nan 8.250 nan 0.000 0.443 14 G N 0.212 109.012 108.800 -0.000 0.000 2.661 14 G HA2 -0.142 3.818 3.960 0.000 0.000 0.685 14 G HA3 -0.142 3.818 3.960 0.000 0.000 0.685 14 G C -1.159 173.740 174.900 -0.000 0.000 1.298 14 G CA -0.825 44.275 45.100 -0.000 0.000 0.855 14 G HN 0.056 nan 8.290 nan 0.000 0.560 15 R N 0.282 120.782 120.500 -0.001 0.000 2.637 15 R HA 0.440 4.780 4.340 0.000 0.000 0.269 15 R C 0.472 176.771 176.300 -0.001 0.000 1.089 15 R CA -0.379 55.720 56.100 -0.001 0.000 1.177 15 R CB 0.780 31.080 30.300 -0.001 0.000 1.091 15 R HN 0.766 nan 8.270 nan 0.000 0.540 16 E N 1.842 122.041 120.200 -0.001 0.000 2.133 16 E HA 0.064 4.414 4.350 0.000 0.000 0.274 16 E C -0.667 175.933 176.600 -0.001 0.000 0.930 16 E CA -0.691 55.709 56.400 -0.001 0.000 0.770 16 E CB 0.963 30.662 29.700 -0.000 0.000 1.104 16 E HN 0.029 nan 8.360 nan 0.000 0.403 17 K N 4.670 125.069 120.400 -0.001 0.000 2.402 17 K HA 0.000 4.320 4.320 0.000 0.000 0.285 17 K C 1.321 177.921 176.600 -0.001 0.000 1.054 17 K CA 0.220 56.506 56.287 -0.001 0.000 1.001 17 K CB 0.537 33.036 32.500 -0.001 0.000 0.946 17 K HN 0.563 nan 8.250 nan 0.000 0.473 18 V N 2.989 122.902 119.914 -0.002 0.000 2.238 18 V HA -0.261 3.859 4.120 0.000 0.000 0.253 18 V C 0.791 176.884 176.094 -0.001 0.000 1.050 18 V CA 1.641 63.940 62.300 -0.002 0.000 1.045 18 V CB -0.990 30.832 31.823 -0.003 0.000 0.670 18 V HN 1.123 nan 8.190 nan 0.000 0.469 19 R N 0.749 121.248 120.500 -0.002 0.000 1.210 19 R HA -0.107 4.233 4.340 0.000 0.000 0.422 19 R C -0.427 175.873 176.300 -0.001 0.000 1.319 19 R CA 0.700 56.800 56.100 -0.001 0.000 0.951 19 R CB -0.568 29.732 30.300 0.001 0.000 3.017 19 R HN 0.984 nan 8.270 nan 0.000 0.506 20 K N 3.398 123.796 120.400 -0.002 0.000 2.138 20 K HA 0.491 4.811 4.320 0.000 0.000 0.263 20 K C -0.810 175.789 176.600 -0.001 0.000 0.965 20 K CA -1.150 55.135 56.287 -0.003 0.000 0.868 20 K CB 1.603 34.099 32.500 -0.007 0.000 1.083 20 K HN 0.168 nan 8.250 nan 0.000 0.443 21 K N 1.174 121.573 120.400 -0.001 0.000 2.234 21 K HA 0.094 4.414 4.320 0.000 0.000 0.282 21 K C -0.319 176.280 176.600 -0.000 0.000 1.039 21 K CA -0.170 56.119 56.287 0.003 0.000 0.928 21 K CB 1.591 34.093 32.500 0.004 0.000 1.039 21 K HN 0.626 nan 8.250 nan 0.000 0.470 22 S N 2.831 118.534 115.700 0.005 0.000 2.457 22 S HA -0.003 4.467 4.470 0.000 0.000 0.294 22 S C 0.985 175.582 174.600 -0.005 0.000 1.201 22 S CA -0.201 57.999 58.200 -0.000 0.000 1.112 22 S CB -0.039 63.166 63.200 0.008 0.000 1.018 22 S HN 0.589 nan 8.310 nan 0.000 0.511 23 K N 3.435 123.821 120.400 -0.024 0.000 2.520 23 K HA -0.019 4.301 4.320 0.000 0.000 0.197 23 K C -0.373 176.183 176.600 -0.072 0.000 1.044 23 K CA 0.657 56.916 56.287 -0.046 0.000 0.938 23 K CB 0.046 32.511 32.500 -0.058 0.000 0.767 23 K HN 0.495 nan 8.250 nan 0.000 0.481 24 V N 1.658 121.549 119.914 -0.038 0.000 2.770 24 V HA 0.100 4.220 4.120 0.000 0.000 0.280 24 V C -2.672 173.485 176.094 0.104 0.000 1.189 24 V CA -1.122 61.163 62.300 -0.025 0.000 0.932 24 V CB 2.096 33.826 31.823 -0.154 0.000 1.065 24 V HN 0.088 nan 8.190 nan 0.000 0.462 25 P HA 0.311 nan 4.420 nan 0.000 0.232 25 P C 0.354 177.647 177.300 -0.012 0.000 1.814 25 P CA -0.156 63.004 63.100 0.099 0.000 1.085 25 P CB 1.184 32.961 31.700 0.128 0.000 1.901 26 A N 3.569 126.411 122.820 0.037 0.000 2.259 26 A HA 0.198 4.518 4.320 0.000 0.000 0.208 26 A C 0.748 178.223 177.584 -0.181 0.000 1.201 26 A CA 0.098 52.084 52.037 -0.085 0.000 0.824 26 A CB -0.549 18.477 19.000 0.044 0.000 0.838 26 A HN 0.364 nan 8.150 nan 0.000 0.485 27 L N -2.606 118.501 121.223 -0.194 0.000 0.649 27 L HA -0.224 4.116 4.340 0.000 0.000 0.356 27 L C 0.872 177.689 176.870 -0.088 0.000 1.024 27 L CA 1.247 55.982 54.840 -0.176 0.000 1.223 27 L CB -1.407 40.484 42.059 -0.280 0.000 0.103 27 L HN 0.639 nan 8.230 nan 0.000 0.101 28 K N 0.182 120.547 120.400 -0.058 0.000 2.872 28 K HA -0.278 4.042 4.320 0.000 0.000 0.243 28 K C 1.101 177.685 176.600 -0.027 0.000 0.919 28 K CA 1.366 57.635 56.287 -0.031 0.000 0.682 28 K CB -1.680 30.806 32.500 -0.023 0.000 1.258 28 K HN 1.357 nan 8.250 nan 0.000 0.485 29 G N -0.169 108.612 108.800 -0.032 0.000 2.402 29 G HA2 -0.310 3.650 3.960 0.000 0.000 0.300 29 G HA3 -0.310 3.650 3.960 0.000 0.000 0.300 29 G C 0.267 175.143 174.900 -0.040 0.000 0.987 29 G CA 0.654 45.735 45.100 -0.032 0.000 0.881 29 G HN 0.767 nan 8.290 nan 0.000 0.512 30 A N -0.327 122.468 122.820 -0.043 0.000 2.388 30 A HA 0.700 5.020 4.320 0.000 0.000 0.257 30 A C -0.012 177.513 177.584 -0.099 0.000 1.095 30 A CA -0.548 51.466 52.037 -0.039 0.000 0.791 30 A CB 0.694 19.688 19.000 -0.009 0.000 1.029 30 A HN 0.153 nan 8.150 nan 0.000 0.489 31 P HA -0.006 nan 4.420 nan 0.000 0.215 31 P C -0.361 176.461 177.300 -0.797 0.000 1.153 31 P CA 1.351 64.178 63.100 -0.455 0.000 0.853 31 P CB 0.034 31.558 31.700 -0.293 0.000 0.788 32 F N -3.211 116.751 119.950 0.019 0.000 2.715 32 F HA 0.631 5.158 4.527 0.000 0.000 0.318 32 F C 0.046 175.855 175.800 0.014 0.000 1.141 32 F CA -1.100 56.915 58.000 0.026 0.000 0.950 32 F CB 1.454 40.471 39.000 0.028 0.000 1.374 32 F HN -0.538 nan 8.300 nan 0.000 0.477 33 R N 0.923 121.558 120.500 0.225 0.000 2.535 33 R HA 0.408 4.748 4.340 0.000 0.000 0.274 33 R C -1.531 174.835 176.300 0.111 0.000 1.090 33 R CA -0.705 55.456 56.100 0.101 0.000 0.930 33 R CB 1.899 32.188 30.300 -0.018 0.000 1.223 33 R HN 0.754 nan 8.270 nan 0.000 0.441 34 R N 2.328 122.889 120.500 0.101 0.000 2.410 34 R HA 0.685 5.025 4.340 0.000 0.000 0.288 34 R C -0.780 175.519 176.300 -0.001 0.000 1.051 34 R CA -0.050 56.105 56.100 0.092 0.000 1.021 34 R CB 1.246 31.561 30.300 0.025 0.000 1.032 34 R HN 0.781 nan 8.270 nan 0.000 0.481 35 G N 1.391 110.185 108.800 -0.009 0.000 2.788 35 G HA2 0.500 4.460 3.960 0.000 0.000 0.293 35 G HA3 0.500 4.460 3.960 0.000 0.000 0.293 35 G C -1.709 173.164 174.900 -0.045 0.000 1.392 35 G CA -0.531 44.547 45.100 -0.036 0.000 0.810 35 G HN 0.462 nan 8.290 nan 0.000 0.508 36 V N -0.531 119.352 119.914 -0.051 0.000 2.680 36 V HA 0.390 4.510 4.120 0.000 0.000 0.309 36 V C -0.017 176.041 176.094 -0.061 0.000 1.052 36 V CA -0.725 61.539 62.300 -0.060 0.000 0.908 36 V CB 1.664 33.434 31.823 -0.088 0.000 1.001 36 V HN 0.939 nan 8.190 nan 0.000 0.431 37 C N 3.007 122.277 119.300 -0.051 0.000 2.637 37 C HA 0.397 4.857 4.460 0.000 0.000 0.418 37 C C 1.821 176.756 174.990 -0.092 0.000 1.319 37 C CA 0.504 59.496 59.018 -0.043 0.000 1.949 37 C CB 0.337 28.075 27.740 -0.005 0.000 2.639 37 C HN 1.100 nan 8.230 nan 0.000 0.594 38 T N -0.573 113.940 114.554 -0.069 0.000 2.964 38 T HA 0.255 4.605 4.350 0.000 0.000 0.249 38 T C 0.070 174.745 174.700 -0.040 0.000 1.000 38 T CA 0.169 62.220 62.100 -0.082 0.000 0.992 38 T CB 0.140 68.969 68.868 -0.065 0.000 1.087 38 T HN 0.425 nan 8.240 nan 0.000 0.489 39 V N 1.458 121.360 119.914 -0.019 0.000 2.711 39 V HA 0.548 4.668 4.120 0.000 0.000 0.304 39 V C -1.244 174.855 176.094 0.008 0.000 1.097 39 V CA -0.884 61.415 62.300 -0.002 0.000 0.906 39 V CB 2.418 34.240 31.823 -0.001 0.000 1.015 39 V HN 0.164 nan 8.190 nan 0.000 0.427 40 V N 5.947 125.874 119.914 0.023 0.000 2.276 40 V HA 0.474 4.594 4.120 0.000 0.000 0.268 40 V C 0.346 176.463 176.094 0.039 0.000 1.032 40 V CA -0.297 62.028 62.300 0.041 0.000 0.810 40 V CB 1.106 32.981 31.823 0.087 0.000 1.060 40 V HN 0.839 nan 8.190 nan 0.000 0.446 41 R N 1.916 122.425 120.500 0.015 0.000 2.740 41 R HA 0.684 5.024 4.340 0.000 0.000 0.223 41 R C -0.329 175.973 176.300 0.003 0.000 1.362 41 R CA -0.389 55.719 56.100 0.013 0.000 1.069 41 R CB 1.774 32.080 30.300 0.009 0.000 1.739 41 R HN 0.478 nan 8.270 nan 0.000 0.533 42 T N 1.352 115.910 114.554 0.008 0.000 3.187 42 T HA 0.313 4.663 4.350 0.000 0.000 0.328 42 T C -0.577 174.132 174.700 0.015 0.000 0.951 42 T CA -0.640 61.464 62.100 0.007 0.000 1.049 42 T CB 0.178 69.058 68.868 0.018 0.000 1.015 42 T HN 0.416 nan 8.240 nan 0.000 0.461 43 V N 3.231 123.156 119.914 0.019 0.000 3.463 43 V HA 0.987 5.107 4.120 0.000 0.000 0.302 43 V C 0.191 176.305 176.094 0.033 0.000 1.097 43 V CA -0.125 62.191 62.300 0.026 0.000 1.003 43 V CB 1.451 33.292 31.823 0.031 0.000 1.229 43 V HN 0.969 nan 8.190 nan 0.000 0.444 44 T N -0.478 114.094 114.554 0.030 0.000 2.887 44 T HA 0.697 5.047 4.350 0.000 0.000 0.288 44 T C -2.570 172.146 174.700 0.028 0.000 1.021 44 T CA -1.766 60.352 62.100 0.029 0.000 1.000 44 T CB 1.493 70.374 68.868 0.022 0.000 1.034 44 T HN 0.941 nan 8.240 nan 0.000 0.467 45 P HA 0.193 nan 4.420 nan 0.000 0.271 45 P C 0.112 177.419 177.300 0.011 0.000 1.233 45 P CA -0.553 62.558 63.100 0.018 0.000 0.789 45 P CB 1.184 32.894 31.700 0.016 0.000 0.951 46 K N 1.057 121.460 120.400 0.004 0.000 3.323 46 K HA 0.019 4.339 4.320 0.000 0.000 0.227 46 K C 1.446 178.047 176.600 0.001 0.000 1.136 46 K CA -0.169 56.119 56.287 0.002 0.000 1.540 46 K CB -0.342 32.156 32.500 -0.003 0.000 2.096 46 K HN 0.222 nan 8.250 nan 0.000 0.579 47 K N 0.132 120.531 120.400 -0.002 0.000 2.611 47 K HA -0.185 4.135 4.320 0.000 0.000 0.160 47 K C -1.527 175.073 176.600 0.000 0.000 0.667 47 K CA 1.740 58.026 56.287 -0.002 0.000 0.842 47 K CB -0.800 31.697 32.500 -0.005 0.000 0.257 47 K HN 0.454 nan 8.250 nan 0.000 1.066 48 P HA 0.060 nan 4.420 nan 0.000 0.249 48 P C -1.182 176.119 177.300 0.003 0.000 1.593 48 P CA 0.536 63.637 63.100 0.001 0.000 0.896 48 P CB -0.366 31.335 31.700 0.001 0.000 1.581 49 N N -0.559 118.143 118.700 0.004 0.000 2.432 49 N HA 0.418 5.158 4.740 0.000 0.000 0.292 49 N C -0.912 174.604 175.510 0.011 0.000 1.193 49 N CA -0.678 52.376 53.050 0.007 0.000 0.878 49 N CB 1.318 39.808 38.487 0.005 0.000 1.252 49 N HN -0.165 nan 8.380 nan 0.000 0.520 50 S N 0.396 116.105 115.700 0.014 0.000 2.737 50 S HA 0.725 5.195 4.470 0.000 0.000 0.269 50 S C -1.408 173.206 174.600 0.023 0.000 1.150 50 S CA -0.338 57.873 58.200 0.017 0.000 1.077 50 S CB 0.464 63.672 63.200 0.014 0.000 1.075 50 S HN 0.741 nan 8.310 nan 0.000 0.476 51 A N 3.930 126.767 122.820 0.028 0.000 2.594 51 A HA 0.771 5.091 4.320 0.000 0.000 0.307 51 A C -1.643 175.964 177.584 0.038 0.000 1.203 51 A CA -0.564 51.494 52.037 0.036 0.000 0.644 51 A CB 0.592 19.619 19.000 0.046 0.000 1.349 51 A HN 0.684 nan 8.150 nan 0.000 0.510 52 L N 0.876 122.126 121.223 0.045 0.000 2.913 52 L HA 0.285 4.625 4.340 0.000 0.000 0.283 52 L C -0.212 176.688 176.870 0.049 0.000 1.336 52 L CA -0.392 54.473 54.840 0.041 0.000 0.815 52 L CB -0.023 42.056 42.059 0.034 0.000 1.188 52 L HN 0.696 nan 8.230 nan 0.000 0.551 53 R N 1.177 121.724 120.500 0.080 0.000 2.538 53 R HA -0.086 4.254 4.340 0.000 0.000 0.273 53 R C 0.076 176.385 176.300 0.016 0.000 0.967 53 R CA 0.592 56.772 56.100 0.134 0.000 1.101 53 R CB -0.019 30.429 30.300 0.246 0.000 0.908 53 R HN 0.019 nan 8.270 nan 0.000 0.411 54 K N 1.894 122.205 120.400 -0.149 0.000 2.267 54 K HA 0.340 4.660 4.320 0.000 0.000 0.282 54 K C -0.688 175.651 176.600 -0.434 0.000 1.078 54 K CA -0.224 55.886 56.287 -0.295 0.000 0.903 54 K CB 1.141 33.395 32.500 -0.410 0.000 1.111 54 K HN 0.239 nan 8.250 nan 0.000 0.475 55 V N 1.016 120.799 119.914 -0.220 0.000 3.046 55 V HA 0.894 5.014 4.120 0.000 0.000 0.316 55 V C -0.774 175.256 176.094 -0.107 0.000 1.104 55 V CA -1.185 61.016 62.300 -0.164 0.000 1.006 55 V CB 2.088 33.888 31.823 -0.038 0.000 1.058 55 V HN 0.733 nan 8.190 nan 0.000 0.440 56 A N 1.788 124.565 122.820 -0.071 0.000 2.459 56 A HA 0.641 4.961 4.320 0.000 0.000 0.296 56 A C -0.821 176.759 177.584 -0.008 0.000 1.039 56 A CA -0.734 51.285 52.037 -0.030 0.000 0.698 56 A CB 1.278 20.261 19.000 -0.027 0.000 1.261 56 A HN 0.715 nan 8.150 nan 0.000 0.405 57 K N 1.446 121.845 120.400 -0.002 0.000 2.349 57 K HA 0.468 4.788 4.320 0.000 0.000 0.288 57 K C -0.891 175.702 176.600 -0.011 0.000 1.058 57 K CA -0.017 56.270 56.287 -0.000 0.000 0.953 57 K CB 0.975 33.474 32.500 -0.002 0.000 0.997 57 K HN 0.440 nan 8.250 nan 0.000 0.477 58 V N 4.220 124.127 119.914 -0.012 0.000 2.444 58 V HA 0.299 4.419 4.120 0.000 0.000 0.294 58 V C -0.135 175.944 176.094 -0.026 0.000 1.022 58 V CA -0.975 61.311 62.300 -0.023 0.000 0.850 58 V CB 1.450 33.260 31.823 -0.022 0.000 0.992 58 V HN 0.661 nan 8.190 nan 0.000 0.426 59 R N 4.706 125.189 120.500 -0.029 0.000 2.216 59 R HA 0.446 4.786 4.340 0.000 0.000 0.332 59 R C -0.640 175.650 176.300 -0.017 0.000 1.056 59 R CA -0.422 55.669 56.100 -0.016 0.000 0.901 59 R CB 0.336 30.618 30.300 -0.030 0.000 1.039 59 R HN 0.530 nan 8.270 nan 0.000 0.456 60 L N 2.996 124.218 121.223 -0.000 0.000 2.439 60 L HA 0.245 4.585 4.340 0.000 0.000 0.259 60 L C 1.019 177.883 176.870 -0.010 0.000 1.129 60 L CA -0.065 54.759 54.840 -0.027 0.000 0.803 60 L CB 1.205 43.213 42.059 -0.084 0.000 1.161 60 L HN 0.752 nan 8.230 nan 0.000 0.462 61 T N -2.167 112.371 114.554 -0.028 0.000 4.099 61 T HA 0.242 4.592 4.350 0.000 0.000 0.223 61 T C 0.366 175.059 174.700 -0.012 0.000 0.968 61 T CA -0.168 61.921 62.100 -0.018 0.000 0.966 61 T CB -0.839 68.015 68.868 -0.023 0.000 1.328 61 T HN 0.592 nan 8.240 nan 0.000 0.783 62 S N -1.143 114.568 115.700 0.018 0.000 2.690 62 S HA 0.484 4.954 4.470 0.000 0.000 0.227 62 S C 1.355 176.080 174.600 0.209 0.000 0.750 62 S CA -0.493 57.738 58.200 0.052 0.000 1.015 62 S CB -0.362 62.789 63.200 -0.082 0.000 1.556 62 S HN 1.178 nan 8.310 nan 0.000 0.487 63 G N 0.513 109.393 108.800 0.134 0.000 2.205 63 G HA2 -0.393 3.567 3.960 0.000 0.000 0.269 63 G HA3 -0.393 3.567 3.960 0.000 0.000 0.269 63 G C 0.214 175.194 174.900 0.134 0.000 0.977 63 G CA 1.125 46.293 45.100 0.113 0.000 0.652 63 G HN 0.593 nan 8.290 nan 0.000 0.539 64 Y N -0.123 120.154 120.300 -0.039 0.000 2.433 64 Y HA 0.568 5.118 4.550 0.000 0.000 0.411 64 Y C 1.119 176.986 175.900 -0.054 0.000 1.383 64 Y CA -0.145 57.927 58.100 -0.047 0.000 1.896 64 Y CB 0.506 38.926 38.460 -0.068 0.000 1.750 64 Y HN 0.327 nan 8.280 nan 0.000 0.627 65 E N 0.395 120.685 120.200 0.150 0.000 3.575 65 E HA 0.449 4.799 4.350 0.000 0.000 0.390 65 E C -2.272 174.357 176.600 0.048 0.000 1.009 65 E CA -0.278 56.151 56.400 0.048 0.000 0.750 65 E CB 0.081 29.784 29.700 0.005 0.000 1.339 65 E HN 0.430 nan 8.360 nan 0.000 0.475 66 V N 0.268 120.198 119.914 0.026 0.000 3.160 66 V HA 0.811 4.931 4.120 0.000 0.000 0.310 66 V C 0.080 176.202 176.094 0.046 0.000 1.181 66 V CA -0.287 62.042 62.300 0.049 0.000 1.047 66 V CB 1.542 33.391 31.823 0.042 0.000 1.068 66 V HN 0.628 nan 8.190 nan 0.000 0.441 67 T N -0.225 114.389 114.554 0.100 0.000 2.845 67 T HA 0.858 5.208 4.350 0.000 0.000 0.288 67 T C -0.116 174.670 174.700 0.143 0.000 0.980 67 T CA 0.178 62.331 62.100 0.088 0.000 1.071 67 T CB 1.140 70.055 68.868 0.079 0.000 0.941 67 T HN 2.006 nan 8.240 nan 0.000 0.487 68 A N 2.509 125.383 122.820 0.090 0.000 2.475 68 A HA 0.629 4.949 4.320 0.000 0.000 0.301 68 A C -1.290 176.300 177.584 0.012 0.000 1.059 68 A CA -1.006 51.098 52.037 0.112 0.000 0.710 68 A CB 1.144 20.215 19.000 0.118 0.000 1.288 68 A HN 0.887 nan 8.150 nan 0.000 0.408 69 Y N 1.351 121.549 120.300 -0.170 0.000 2.346 69 Y HA 0.500 5.050 4.550 -0.000 0.000 0.330 69 Y C 0.065 175.834 175.900 -0.220 0.000 1.178 69 Y CA -0.144 57.783 58.100 -0.287 0.000 1.331 69 Y CB 0.637 38.717 38.460 -0.633 0.000 1.253 69 Y HN 0.479 nan 8.280 nan 0.000 0.529 70 I N 9.344 129.366 120.570 -0.914 0.000 2.316 70 I HA 0.212 4.382 4.170 0.000 0.000 0.286 70 I C -2.075 173.664 176.117 -0.631 0.000 1.107 70 I CA -1.978 58.955 61.300 -0.610 0.000 1.219 70 I CB 0.272 37.874 38.000 -0.664 0.000 1.455 70 I HN 0.458 nan 8.210 nan 0.000 0.498 71 P HA 0.323 nan 4.420 nan 0.000 0.272 71 P C 0.250 177.580 177.300 0.051 0.000 1.240 71 P CA 0.533 63.702 63.100 0.115 0.000 0.791 71 P CB 1.313 33.073 31.700 0.100 0.000 0.978 72 G N 0.411 109.358 108.800 0.245 0.000 2.434 72 G HA2 -0.087 3.873 3.960 0.000 0.000 0.671 72 G HA3 -0.087 3.873 3.960 0.000 0.000 0.671 72 G C -1.214 173.812 174.900 0.210 0.000 1.280 72 G CA -0.581 44.716 45.100 0.328 0.000 0.975 72 G HN 0.602 nan 8.290 nan 0.000 0.510 73 E N 0.908 121.213 120.200 0.176 0.000 2.136 73 E HA 0.550 4.900 4.350 0.000 0.000 0.246 73 E C 0.812 177.478 176.600 0.110 0.000 1.017 73 E CA 1.566 58.035 56.400 0.116 0.000 0.883 73 E CB -0.013 29.736 29.700 0.083 0.000 1.199 73 E HN 2.276 nan 8.360 nan 0.000 0.447 74 G N 2.746 111.617 108.800 0.119 0.000 2.814 74 G HA2 -0.089 3.871 3.960 0.000 0.000 0.677 74 G HA3 -0.089 3.871 3.960 0.000 0.000 0.677 74 G C -0.459 174.585 174.900 0.239 0.000 1.429 74 G CA -0.198 45.003 45.100 0.169 0.000 0.868 74 G HN 0.765 nan 8.290 nan 0.000 0.553 75 H N -1.093 117.981 119.070 0.006 0.000 3.480 75 H HA 0.542 5.098 4.556 0.000 0.000 0.302 75 H C 0.832 176.162 175.328 0.003 0.000 1.623 75 H CA 0.073 56.123 56.048 0.004 0.000 1.183 75 H CB 0.154 29.907 29.762 -0.016 0.000 1.766 75 H HN 0.878 nan 8.280 nan 0.000 0.726 76 N N 0.153 118.689 118.700 -0.273 0.000 2.559 76 N HA 0.062 4.802 4.740 0.000 0.000 0.247 76 N C -0.052 175.286 175.510 -0.287 0.000 1.063 76 N CA -0.183 52.695 53.050 -0.287 0.000 0.876 76 N CB 1.185 39.621 38.487 -0.084 0.000 1.608 76 N HN 0.437 nan 8.380 nan 0.000 0.467 77 L N 2.290 123.484 121.223 -0.048 0.000 4.059 77 L HA -0.239 4.101 4.340 0.000 0.000 0.493 77 L C 0.270 177.150 176.870 0.016 0.000 1.078 77 L CA 0.876 55.759 54.840 0.073 0.000 0.633 77 L CB -0.359 41.859 42.059 0.266 0.000 0.912 77 L HN 0.431 nan 8.230 nan 0.000 0.936 78 Q N 2.116 121.935 119.800 0.032 0.000 2.486 78 Q HA 0.205 4.545 4.340 0.000 0.000 0.274 78 Q C 0.168 176.206 176.000 0.062 0.000 1.076 78 Q CA -0.900 54.924 55.803 0.036 0.000 0.872 78 Q CB 1.458 30.215 28.738 0.032 0.000 1.383 78 Q HN 0.523 nan 8.270 nan 0.000 0.478 79 E N 0.393 120.636 120.200 0.071 0.000 2.780 79 E HA -0.132 4.218 4.350 0.000 0.000 0.234 79 E C -0.397 176.260 176.600 0.094 0.000 1.425 79 E CA 0.696 57.135 56.400 0.066 0.000 1.481 79 E CB -0.099 29.647 29.700 0.076 0.000 1.357 79 E HN 0.524 nan 8.360 nan 0.000 0.431 80 H N -2.476 116.595 119.070 0.002 0.000 3.652 80 H HA 0.094 4.650 4.556 0.000 0.000 0.262 80 H C -0.491 174.835 175.328 -0.004 0.000 1.104 80 H CA 0.025 56.071 56.048 -0.004 0.000 1.182 80 H CB 0.397 30.154 29.762 -0.007 0.000 1.756 80 H HN -0.018 nan 8.280 nan 0.000 0.867 81 S N 1.201 116.954 115.700 0.089 0.000 2.560 81 S HA 0.185 4.655 4.470 0.000 0.000 0.284 81 S C 0.327 174.950 174.600 0.037 0.000 1.327 81 S CA -0.324 57.916 58.200 0.066 0.000 1.055 81 S CB 1.368 64.609 63.200 0.068 0.000 0.868 81 S HN 0.115 nan 8.310 nan 0.000 0.506 82 V N 3.958 123.889 119.914 0.029 0.000 2.530 82 V HA 0.431 4.551 4.120 0.000 0.000 0.282 82 V C 0.201 176.351 176.094 0.094 0.000 1.048 82 V CA -0.289 61.994 62.300 -0.029 0.000 0.997 82 V CB 0.742 32.477 31.823 -0.148 0.000 0.987 82 V HN 0.690 nan 8.190 nan 0.000 0.477 83 V N 4.803 124.791 119.914 0.123 0.000 3.114 83 V HA 0.483 4.603 4.120 0.000 0.000 0.308 83 V C -0.675 175.635 176.094 0.359 0.000 1.168 83 V CA -0.759 61.700 62.300 0.265 0.000 1.015 83 V CB 2.472 34.371 31.823 0.127 0.000 1.050 83 V HN 0.629 nan 8.190 nan 0.000 0.433 84 L N 3.151 124.551 121.223 0.294 0.000 2.309 84 L HA 0.595 4.935 4.340 0.000 0.000 0.282 84 L C -1.127 175.835 176.870 0.153 0.000 1.036 84 L CA -0.402 54.563 54.840 0.208 0.000 0.806 84 L CB 1.578 43.599 42.059 -0.065 0.000 1.220 84 L HN 0.470 nan 8.230 nan 0.000 0.429 85 I N 4.767 125.452 120.570 0.191 0.000 2.412 85 I HA 0.337 4.507 4.170 0.000 0.000 0.296 85 I C 0.920 177.241 176.117 0.341 0.000 0.987 85 I CA -0.078 61.343 61.300 0.201 0.000 1.180 85 I CB 1.729 39.778 38.000 0.082 0.000 1.340 85 I HN 0.718 nan 8.210 nan 0.000 0.455 86 R N 3.712 124.417 120.500 0.341 0.000 2.167 86 R HA 0.262 4.602 4.340 0.000 0.000 0.201 86 R C 0.371 176.783 176.300 0.187 0.000 1.024 86 R CA 0.789 57.090 56.100 0.335 0.000 1.053 86 R CB 0.380 30.869 30.300 0.315 0.000 0.987 86 R HN 0.869 nan 8.270 nan 0.000 0.493 87 G N -0.153 108.826 108.800 0.298 0.000 3.313 87 G HA2 0.028 3.988 3.960 0.000 0.000 0.563 87 G HA3 0.028 3.988 3.960 0.000 0.000 0.563 87 G C -0.331 174.590 174.900 0.035 0.000 1.037 87 G CA -0.140 45.084 45.100 0.207 0.000 0.848 87 G HN 0.645 nan 8.290 nan 0.000 0.416 88 G N 1.878 110.712 108.800 0.058 0.000 2.682 88 G HA2 0.783 4.743 3.960 0.000 0.000 0.300 88 G HA3 0.783 4.743 3.960 0.000 0.000 0.300 88 G C -0.131 174.847 174.900 0.131 0.000 1.396 88 G CA 0.092 45.209 45.100 0.028 0.000 1.104 88 G HN 1.399 nan 8.290 nan 0.000 0.587 89 R N -0.159 120.335 120.500 -0.008 0.000 2.822 89 R HA 0.635 4.975 4.340 0.000 0.000 0.277 89 R C -0.548 175.761 176.300 0.015 0.000 1.102 89 R CA -0.542 55.542 56.100 -0.026 0.000 1.207 89 R CB 0.478 30.737 30.300 -0.069 0.000 1.139 89 R HN 0.338 nan 8.270 nan 0.000 0.557 90 V N 1.299 121.182 119.914 -0.051 0.000 2.439 90 V HA 0.127 4.247 4.120 0.000 0.000 0.277 90 V C 0.681 176.725 176.094 -0.084 0.000 1.008 90 V CA -0.818 61.416 62.300 -0.110 0.000 0.846 90 V CB 1.031 32.718 31.823 -0.228 0.000 1.031 90 V HN 0.877 nan 8.190 nan 0.000 0.441 91 K N 2.970 123.329 120.400 -0.068 0.000 2.148 91 K HA -0.232 4.088 4.320 0.000 0.000 0.213 91 K C 1.017 177.592 176.600 -0.042 0.000 1.050 91 K CA 2.385 58.643 56.287 -0.049 0.000 0.932 91 K CB 0.039 32.513 32.500 -0.043 0.000 0.717 91 K HN 0.640 nan 8.250 nan 0.000 0.462 92 D N -0.565 119.804 120.400 -0.051 0.000 2.427 92 D HA 0.143 4.783 4.640 0.000 0.000 0.224 92 D C -0.500 175.789 176.300 -0.018 0.000 1.157 92 D CA 0.169 54.151 54.000 -0.030 0.000 0.828 92 D CB 0.231 41.016 40.800 -0.025 0.000 0.974 92 D HN 0.170 nan 8.370 nan 0.000 0.498 93 L N 1.104 122.314 121.223 -0.021 0.000 2.492 93 L HA 0.293 4.633 4.340 0.000 0.000 0.259 93 L C -2.647 174.222 176.870 -0.001 0.000 1.229 93 L CA -1.581 53.260 54.840 0.001 0.000 0.903 93 L CB 2.132 44.203 42.059 0.020 0.000 1.114 93 L HN -0.369 nan 8.230 nan 0.000 0.494 94 P HA 0.142 nan 4.420 nan 0.000 0.267 94 P C 0.996 178.303 177.300 0.011 0.000 1.201 94 P CA 1.018 64.118 63.100 -0.000 0.000 0.775 94 P CB 0.993 32.694 31.700 0.001 0.000 0.854 95 G N 0.457 109.264 108.800 0.012 0.000 2.812 95 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 95 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 95 G C 0.038 174.965 174.900 0.044 0.000 1.275 95 G CA 0.050 45.170 45.100 0.032 0.000 0.769 95 G HN 0.563 nan 8.290 nan 0.000 0.527 96 V N 2.365 122.302 119.914 0.039 0.000 2.409 96 V HA 0.340 4.460 4.120 0.000 0.000 0.270 96 V C 1.321 177.407 176.094 -0.013 0.000 1.019 96 V CA 1.200 63.531 62.300 0.052 0.000 1.066 96 V CB 0.559 32.414 31.823 0.052 0.000 1.021 96 V HN 0.496 nan 8.190 nan 0.000 0.476 97 R N 3.514 123.971 120.500 -0.072 0.000 2.629 97 R HA 0.361 4.701 4.340 0.000 0.000 0.386 97 R C -1.082 174.830 176.300 -0.647 0.000 1.071 97 R CA -0.109 55.782 56.100 -0.348 0.000 1.104 97 R CB 0.593 30.603 30.300 -0.484 0.000 1.370 97 R HN 0.670 nan 8.270 nan 0.000 0.574 98 Y N -1.502 118.844 120.300 0.077 0.000 2.571 98 Y HA 0.375 4.925 4.550 -0.000 0.000 0.341 98 Y C -0.355 175.619 175.900 0.123 0.000 1.076 98 Y CA -1.190 56.976 58.100 0.110 0.000 1.029 98 Y CB 1.552 40.056 38.460 0.074 0.000 1.308 98 Y HN -0.043 nan 8.280 nan 0.000 0.461 99 H N 1.322 120.526 119.070 0.223 0.000 2.495 99 H HA 0.541 5.097 4.556 0.000 0.000 0.348 99 H C -0.813 174.600 175.328 0.142 0.000 1.113 99 H CA -0.602 55.550 56.048 0.173 0.000 1.195 99 H CB 1.488 31.319 29.762 0.115 0.000 1.521 99 H HN 0.529 nan 8.280 nan 0.000 0.509 100 I N 3.289 123.961 120.570 0.170 0.000 2.441 100 I HA 0.038 4.208 4.170 0.000 0.000 0.287 100 I C -0.172 176.003 176.117 0.097 0.000 1.049 100 I CA -0.432 60.932 61.300 0.107 0.000 1.381 100 I CB 0.821 38.837 38.000 0.027 0.000 1.409 100 I HN 0.255 nan 8.210 nan 0.000 0.523 101 V N 8.127 128.087 119.914 0.077 0.000 2.439 101 V HA 0.149 4.269 4.120 0.000 0.000 0.271 101 V C 0.710 176.785 176.094 -0.031 0.000 1.040 101 V CA -0.570 61.737 62.300 0.013 0.000 1.002 101 V CB 0.248 32.037 31.823 -0.057 0.000 1.000 101 V HN 0.603 nan 8.190 nan 0.000 0.477 102 R N 3.459 123.940 120.500 -0.031 0.000 2.738 102 R HA 0.283 4.623 4.340 0.000 0.000 0.268 102 R C 1.360 177.638 176.300 -0.037 0.000 1.062 102 R CA 0.611 56.702 56.100 -0.015 0.000 1.158 102 R CB 0.054 30.360 30.300 0.010 0.000 1.046 102 R HN 1.096 nan 8.270 nan 0.000 0.493 103 G N -0.135 108.650 108.800 -0.024 0.000 2.160 103 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 103 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 103 G C -0.309 174.520 174.900 -0.117 0.000 1.008 103 G CA 0.305 45.376 45.100 -0.048 0.000 0.724 103 G HN 0.377 nan 8.290 nan 0.000 0.514 104 V N -0.214 119.604 119.914 -0.159 0.000 2.709 104 V HA 0.731 4.851 4.120 0.000 0.000 0.308 104 V C 0.724 176.680 176.094 -0.229 0.000 1.062 104 V CA -0.612 61.476 62.300 -0.353 0.000 0.901 104 V CB 1.080 32.555 31.823 -0.580 0.000 1.003 104 V HN 0.652 nan 8.190 nan 0.000 0.425 105 Y N 1.410 121.697 120.300 -0.023 0.000 2.914 105 Y HA -0.370 4.180 4.550 0.000 0.000 0.465 105 Y C 1.373 177.272 175.900 -0.002 0.000 1.209 105 Y CA 0.664 58.757 58.100 -0.012 0.000 2.458 105 Y CB -0.873 37.581 38.460 -0.011 0.000 1.245 105 Y HN 0.687 nan 8.280 nan 0.000 0.635 106 D N 0.841 121.370 120.400 0.214 0.000 2.411 106 D HA 0.180 4.820 4.640 0.000 0.000 0.226 106 D C 0.251 176.605 176.300 0.091 0.000 0.988 106 D CA 1.221 55.289 54.000 0.113 0.000 0.938 106 D CB -0.315 40.538 40.800 0.088 0.000 0.883 106 D HN 0.629 nan 8.370 nan 0.000 0.525 107 A N 0.399 123.277 122.820 0.097 0.000 2.276 107 A HA 0.661 4.981 4.320 0.000 0.000 0.300 107 A C 0.463 178.072 177.584 0.043 0.000 1.235 107 A CA -0.552 51.526 52.037 0.069 0.000 0.867 107 A CB 0.529 19.565 19.000 0.059 0.000 1.137 107 A HN 0.166 nan 8.150 nan 0.000 0.527 108 A N 2.273 125.123 122.820 0.050 0.000 2.296 108 A HA 0.695 5.015 4.320 0.000 0.000 0.264 108 A C 0.761 178.375 177.584 0.049 0.000 1.097 108 A CA 0.189 52.251 52.037 0.042 0.000 0.811 108 A CB 0.236 19.261 19.000 0.043 0.000 1.072 108 A HN 1.542 nan 8.150 nan 0.000 0.495 109 G N -1.106 107.722 108.800 0.047 0.000 2.410 109 G HA2 0.496 4.456 3.960 0.000 0.000 0.330 109 G HA3 0.496 4.456 3.960 0.000 0.000 0.330 109 G C -0.448 174.502 174.900 0.084 0.000 1.142 109 G CA -0.539 44.600 45.100 0.065 0.000 0.902 109 G HN 0.825 nan 8.290 nan 0.000 0.491 110 V N 1.707 121.696 119.914 0.125 0.000 2.434 110 V HA 0.022 4.142 4.120 0.000 0.000 0.281 110 V C 1.026 177.161 176.094 0.068 0.000 1.005 110 V CA 0.084 62.455 62.300 0.117 0.000 1.089 110 V CB 0.069 31.990 31.823 0.162 0.000 0.978 110 V HN 0.714 nan 8.190 nan 0.000 0.474 111 K N 4.120 124.551 120.400 0.052 0.000 2.326 111 K HA 0.114 4.434 4.320 0.000 0.000 0.275 111 K C 0.559 177.172 176.600 0.022 0.000 1.018 111 K CA -0.095 56.211 56.287 0.032 0.000 0.962 111 K CB 0.305 32.821 32.500 0.026 0.000 0.953 111 K HN 0.808 nan 8.250 nan 0.000 0.475 112 D N 0.166 120.573 120.400 0.012 0.000 2.946 112 D HA -0.182 4.458 4.640 0.000 0.000 0.202 112 D C -0.393 175.902 176.300 -0.008 0.000 1.068 112 D CA 0.983 54.985 54.000 0.003 0.000 1.011 112 D CB -0.663 40.140 40.800 0.005 0.000 1.105 112 D HN 0.510 nan 8.370 nan 0.000 0.425 113 R N 1.457 121.950 120.500 -0.011 0.000 2.449 113 R HA 0.210 4.550 4.340 0.000 0.000 0.296 113 R C 1.172 177.448 176.300 -0.041 0.000 1.047 113 R CA 0.691 56.765 56.100 -0.043 0.000 1.018 113 R CB 0.412 30.676 30.300 -0.060 0.000 0.962 113 R HN 0.126 nan 8.270 nan 0.000 0.428 114 K N 2.767 123.137 120.400 -0.050 0.000 2.399 114 K HA 0.133 4.453 4.320 0.000 0.000 0.196 114 K C 0.659 177.231 176.600 -0.045 0.000 1.117 114 K CA 0.015 56.280 56.287 -0.037 0.000 0.965 114 K CB 0.472 32.956 32.500 -0.027 0.000 0.983 114 K HN 0.383 nan 8.250 nan 0.000 0.531 115 K N 1.276 121.635 120.400 -0.068 0.000 2.696 115 K HA 0.149 4.469 4.320 0.000 0.000 0.169 115 K C 0.185 176.742 176.600 -0.071 0.000 1.126 115 K CA 0.216 56.463 56.287 -0.066 0.000 1.251 115 K CB -0.086 32.369 32.500 -0.075 0.000 1.753 115 K HN -0.148 nan 8.250 nan 0.000 0.480 116 S N 1.779 117.421 115.700 -0.097 0.000 2.506 116 S HA 0.036 4.506 4.470 0.000 0.000 0.291 116 S C 0.701 175.253 174.600 -0.080 0.000 1.230 116 S CA 0.240 58.399 58.200 -0.068 0.000 1.107 116 S CB 0.220 63.381 63.200 -0.065 0.000 0.942 116 S HN 0.301 nan 8.310 nan 0.000 0.502 117 R N 1.563 122.059 120.500 -0.007 0.000 2.342 117 R HA 0.097 4.437 4.340 0.000 0.000 0.204 117 R C 2.435 178.785 176.300 0.084 0.000 0.882 117 R CA 0.368 56.484 56.100 0.027 0.000 1.041 117 R CB -0.362 29.944 30.300 0.010 0.000 1.188 117 R HN 0.593 nan 8.270 nan 0.000 0.598 118 S N 1.463 117.204 115.700 0.068 0.000 2.372 118 S HA -0.150 4.320 4.470 0.000 0.000 0.227 118 S C 0.705 175.370 174.600 0.108 0.000 1.044 118 S CA 1.463 59.703 58.200 0.067 0.000 1.050 118 S CB 0.027 63.258 63.200 0.052 0.000 0.901 118 S HN 0.145 nan 8.310 nan 0.000 0.447 119 K N -0.527 119.986 120.400 0.187 0.000 2.168 119 K HA 0.258 4.578 4.320 0.000 0.000 0.258 119 K C -0.127 176.759 176.600 0.476 0.000 1.010 119 K CA 0.004 56.453 56.287 0.269 0.000 0.929 119 K CB 0.106 32.835 32.500 0.381 0.000 0.998 119 K HN 0.352 nan 8.250 nan 0.000 0.479 120 Y N -0.994 119.326 120.300 0.033 0.000 4.798 120 Y HA -0.220 4.330 4.550 0.000 0.000 0.237 120 Y C 0.891 176.801 175.900 0.017 0.000 1.017 120 Y CA 0.815 58.936 58.100 0.036 0.000 2.010 120 Y CB -2.564 35.919 38.460 0.039 0.000 1.582 120 Y HN 1.019 nan 8.280 nan 0.000 0.621 121 G N 1.419 110.295 108.800 0.126 0.000 2.216 121 G HA2 -0.129 3.831 3.960 0.000 0.000 0.263 121 G HA3 -0.129 3.831 3.960 0.000 0.000 0.263 121 G C 0.127 175.061 174.900 0.057 0.000 0.837 121 G CA 1.056 46.191 45.100 0.059 0.000 1.227 121 G HN 0.535 nan 8.290 nan 0.000 0.407 122 T N 2.738 117.331 114.554 0.065 0.000 2.823 122 T HA 0.456 4.806 4.350 0.000 0.000 0.279 122 T C 0.678 175.391 174.700 0.023 0.000 0.998 122 T CA -0.876 61.250 62.100 0.043 0.000 0.994 122 T CB 1.512 70.405 68.868 0.043 0.000 0.960 122 T HN 0.311 nan 8.240 nan 0.000 0.448 123 K N 1.822 122.231 120.400 0.014 0.000 2.234 123 K HA 0.177 4.497 4.320 0.000 0.000 0.251 123 K C 0.261 176.865 176.600 0.006 0.000 1.011 123 K CA -0.482 55.809 56.287 0.007 0.000 0.889 123 K CB 0.463 32.966 32.500 0.004 0.000 1.011 123 K HN 0.374 nan 8.250 nan 0.000 0.505 124 K N 3.367 123.768 120.400 0.003 0.000 2.284 124 K HA 0.134 4.454 4.320 0.000 0.000 0.287 124 K C -2.009 174.591 176.600 0.001 0.000 1.081 124 K CA -1.353 54.934 56.287 0.001 0.000 0.910 124 K CB 0.094 32.594 32.500 0.001 0.000 1.088 124 K HN 0.319 nan 8.250 nan 0.000 0.478 125 P HA 0.028 nan 4.420 nan 0.000 0.272 125 P C -0.844 176.456 177.300 -0.001 0.000 1.248 125 P CA -0.354 62.746 63.100 -0.000 0.000 0.799 125 P CB 0.610 32.309 31.700 -0.001 0.000 0.997 126 K N 0.129 120.528 120.400 -0.001 0.000 2.132 126 K HA 0.121 4.441 4.320 0.000 0.000 0.241 126 K C 0.991 177.590 176.600 -0.001 0.000 1.000 126 K CA -0.157 56.130 56.287 -0.001 0.000 0.911 126 K CB 0.255 32.755 32.500 -0.000 0.000 1.093 126 K HN 0.204 nan 8.250 nan 0.000 0.460 127 E N 1.708 121.907 120.200 -0.001 0.000 2.527 127 E HA -0.024 4.326 4.350 0.000 0.000 0.204 127 E C -0.365 176.234 176.600 -0.001 0.000 1.132 127 E CA 0.859 57.258 56.400 -0.002 0.000 0.905 127 E CB -0.753 28.946 29.700 -0.001 0.000 0.875 127 E HN 0.669 nan 8.360 nan 0.000 0.548 128 A N -0.042 122.777 122.820 -0.001 0.000 2.362 128 A HA -0.048 4.272 4.320 0.000 0.000 0.290 128 A C 0.465 178.048 177.584 -0.001 0.000 1.441 128 A CA 0.913 52.949 52.037 -0.001 0.000 0.743 128 A CB -1.651 17.348 19.000 -0.001 0.000 1.125 128 A HN 0.491 nan 8.150 nan 0.000 0.378 129 A N 0.000 122.820 122.820 -0.001 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486