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 1xx9_1_C DATA FIRST_RESID 3 DATA SEQUENCE SVQPLEKIAP YPQAEKGMKR QVIQLTPQED ESTLKVELLI GQTLEVDcNL DATA SEQUENCE HRLGGKLENK TLEGWGYDYY VFDKVSSPVS TRMAcPDGKK EKKFVTAYLG DATA SEQUENCE DAGMLRYNSK LPIVVYTPDN VDVKYRVWKA EEKIDNAVVR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.599 174.600 -0.002 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.200 63.200 0.000 0.000 0.593 4 V N 5.131 125.042 119.914 -0.004 0.000 2.547 4 V HA 0.548 4.670 4.120 0.004 0.000 0.299 4 V C 0.448 176.539 176.094 -0.005 0.000 1.040 4 V CA -0.704 61.593 62.300 -0.006 0.000 0.913 4 V CB 1.746 33.563 31.823 -0.010 0.000 0.992 4 V HN 0.861 nan 8.190 nan 0.000 0.449 5 Q N 6.049 125.846 119.800 -0.005 0.000 2.295 5 Q HA 0.284 4.626 4.340 0.004 0.000 0.259 5 Q C -2.096 173.902 176.000 -0.004 0.000 0.976 5 Q CA -1.341 54.461 55.803 -0.001 0.000 0.923 5 Q CB 1.244 29.984 28.738 0.002 0.000 1.185 5 Q HN 0.612 nan 8.270 nan 0.000 0.410 6 P HA -0.081 nan 4.420 nan 0.000 0.270 6 P C 0.297 177.598 177.300 0.003 0.000 1.227 6 P CA -0.245 62.854 63.100 -0.002 0.000 0.788 6 P CB 0.780 32.482 31.700 0.002 0.000 0.926 7 L N 1.094 122.318 121.223 0.002 0.000 2.179 7 L HA -0.058 4.284 4.340 0.004 0.000 0.208 7 L C 1.996 178.908 176.870 0.070 0.000 1.096 7 L CA 1.685 56.539 54.840 0.024 0.000 0.779 7 L CB -1.018 41.035 42.059 -0.010 0.000 0.922 7 L HN 0.217 nan 8.230 nan 0.000 0.443 8 E N -0.103 120.120 120.200 0.039 0.000 2.333 8 E HA -0.255 4.098 4.350 0.004 0.000 0.200 8 E C 2.011 178.602 176.600 -0.014 0.000 1.010 8 E CA 0.889 57.293 56.400 0.007 0.000 0.841 8 E CB -0.250 29.448 29.700 -0.003 0.000 0.757 8 E HN 0.421 nan 8.360 nan 0.000 0.508 9 K N -0.098 120.309 120.400 0.011 0.000 2.228 9 K HA -0.043 4.279 4.320 0.004 0.000 0.202 9 K C 1.458 178.072 176.600 0.024 0.000 1.051 9 K CA 0.497 56.794 56.287 0.017 0.000 0.960 9 K CB 0.192 32.707 32.500 0.025 0.000 0.743 9 K HN 0.050 nan 8.250 nan 0.000 0.458 10 I N 0.732 121.324 120.570 0.037 0.000 2.235 10 I HA -0.002 4.171 4.170 0.004 0.000 0.241 10 I C 0.976 177.055 176.117 -0.064 0.000 1.085 10 I CA 0.779 62.120 61.300 0.069 0.000 1.378 10 I CB -0.672 37.426 38.000 0.163 0.000 1.076 10 I HN 0.073 nan 8.210 nan 0.000 0.415 11 A N 0.553 123.210 122.820 -0.272 0.000 2.601 11 A HA 0.557 4.880 4.320 0.004 0.000 0.291 11 A C -2.477 174.643 177.584 -0.773 0.000 1.075 11 A CA -0.644 50.843 52.037 -0.918 0.000 0.671 11 A CB 0.831 19.075 19.000 -1.260 0.000 1.277 11 A HN -0.023 nan 8.150 nan 0.000 0.417 12 P HA 0.162 nan 4.420 nan 0.000 0.232 12 P C -0.895 176.160 177.300 -0.409 0.000 1.738 12 P CA 0.264 63.093 63.100 -0.451 0.000 0.948 12 P CB -0.986 30.531 31.700 -0.305 0.000 1.943 13 Y N 2.965 123.123 120.300 -0.237 0.000 2.632 13 Y HA 0.053 4.605 4.550 0.003 0.000 0.329 13 Y C -0.755 175.059 175.900 -0.144 0.000 1.174 13 Y CA -1.887 56.086 58.100 -0.212 0.000 1.469 13 Y CB -0.787 37.599 38.460 -0.123 0.000 1.242 13 Y HN 0.291 nan 8.280 nan 0.000 0.540 14 P HA -0.101 nan 4.420 nan 0.000 0.270 14 P C -0.714 176.626 177.300 0.067 0.000 1.221 14 P CA -0.048 63.004 63.100 -0.081 0.000 0.788 14 P CB 0.804 32.358 31.700 -0.243 0.000 0.904 15 Q N -0.339 119.486 119.800 0.042 0.000 2.260 15 Q HA 0.439 4.782 4.340 0.004 0.000 0.242 15 Q C 0.043 176.127 176.000 0.139 0.000 0.932 15 Q CA -0.497 55.364 55.803 0.097 0.000 0.891 15 Q CB 0.833 29.598 28.738 0.046 0.000 1.222 15 Q HN 0.547 nan 8.270 nan 0.000 0.453 16 A N 2.545 125.484 122.820 0.199 0.000 2.491 16 A HA 0.124 4.446 4.320 0.004 0.000 0.261 16 A C 0.152 177.803 177.584 0.112 0.000 1.101 16 A CA -0.130 52.042 52.037 0.226 0.000 0.772 16 A CB -0.079 19.034 19.000 0.188 0.000 1.043 16 A HN 0.631 nan 8.150 nan 0.000 0.501 17 E N 1.613 121.864 120.200 0.085 0.000 2.408 17 E HA 0.073 4.425 4.350 0.004 0.000 0.259 17 E C 0.092 176.725 176.600 0.054 0.000 1.110 17 E CA -0.312 56.117 56.400 0.047 0.000 0.929 17 E CB 0.582 30.298 29.700 0.026 0.000 0.971 17 E HN 0.633 nan 8.360 nan 0.000 0.438 18 K N 0.341 120.764 120.400 0.038 0.000 2.511 18 K HA -0.074 4.248 4.320 0.004 0.000 0.280 18 K C 0.733 177.357 176.600 0.041 0.000 1.008 18 K CA 1.146 57.454 56.287 0.036 0.000 1.050 18 K CB -0.042 32.473 32.500 0.025 0.000 0.889 18 K HN 0.755 nan 8.250 nan 0.000 0.484 19 G N 2.879 111.705 108.800 0.043 0.000 2.176 19 G HA2 -0.275 3.688 3.960 0.004 0.000 0.253 19 G HA3 -0.275 3.688 3.960 0.004 0.000 0.253 19 G C -0.006 174.932 174.900 0.063 0.000 0.979 19 G CA 0.528 45.655 45.100 0.046 0.000 0.641 19 G HN 0.545 nan 8.290 nan 0.000 0.530 20 M N -0.788 118.859 119.600 0.078 0.000 2.775 20 M HA 0.710 5.193 4.480 0.004 0.000 0.296 20 M C -0.119 176.244 176.300 0.106 0.000 1.248 20 M CA -0.859 54.506 55.300 0.108 0.000 0.800 20 M CB 2.321 35.007 32.600 0.143 0.000 1.765 20 M HN 0.277 nan 8.290 nan 0.000 0.472 21 K N 0.115 120.587 120.400 0.119 0.000 2.551 21 K HA 0.608 4.931 4.320 0.004 0.000 0.269 21 K C -1.599 175.012 176.600 0.020 0.000 0.949 21 K CA -1.057 55.273 56.287 0.072 0.000 0.849 21 K CB 2.415 34.937 32.500 0.036 0.000 1.411 21 K HN 0.625 nan 8.250 nan 0.000 0.432 22 R N 1.781 122.228 120.500 -0.089 0.000 2.297 22 R HA 0.178 4.521 4.340 0.004 0.000 0.308 22 R C -0.991 175.136 176.300 -0.287 0.000 1.029 22 R CA -0.281 55.591 56.100 -0.379 0.000 0.929 22 R CB 1.215 31.275 30.300 -0.400 0.000 1.046 22 R HN 0.672 nan 8.270 nan 0.000 0.461 23 Q N 2.019 121.620 119.800 -0.332 0.000 2.309 23 Q HA 0.516 4.859 4.340 0.004 0.000 0.264 23 Q C -1.492 174.357 176.000 -0.251 0.000 1.008 23 Q CA -0.662 55.013 55.803 -0.213 0.000 0.853 23 Q CB 2.607 31.262 28.738 -0.137 0.000 1.314 23 Q HN 0.387 nan 8.270 nan 0.000 0.448 24 V N 3.734 123.525 119.914 -0.205 0.000 2.686 24 V HA 0.540 4.662 4.120 0.004 0.000 0.306 24 V C -0.923 175.039 176.094 -0.220 0.000 1.065 24 V CA -0.612 61.550 62.300 -0.230 0.000 0.894 24 V CB 1.936 33.625 31.823 -0.223 0.000 1.004 24 V HN 0.679 nan 8.190 nan 0.000 0.424 25 I N 4.107 124.509 120.570 -0.280 0.000 2.410 25 I HA 0.455 4.628 4.170 0.004 0.000 0.286 25 I C -0.482 175.435 176.117 -0.333 0.000 1.009 25 I CA -0.416 60.652 61.300 -0.386 0.000 1.111 25 I CB 1.812 39.440 38.000 -0.620 0.000 1.262 25 I HN 0.543 nan 8.210 nan 0.000 0.443 26 Q N 7.021 126.663 119.800 -0.263 0.000 2.368 26 Q HA 0.524 4.866 4.340 0.004 0.000 0.263 26 Q C -0.834 175.054 176.000 -0.186 0.000 1.009 26 Q CA -0.690 54.993 55.803 -0.200 0.000 0.818 26 Q CB 2.649 31.311 28.738 -0.126 0.000 1.239 26 Q HN 0.577 nan 8.270 nan 0.000 0.464 27 L N 1.491 122.570 121.223 -0.240 0.000 2.453 27 L HA 0.268 4.610 4.340 0.004 0.000 0.261 27 L C 1.001 177.850 176.870 -0.034 0.000 1.179 27 L CA -0.292 54.423 54.840 -0.208 0.000 0.813 27 L CB 0.441 42.154 42.059 -0.577 0.000 1.110 27 L HN 0.520 nan 8.230 nan 0.000 0.466 28 T N 0.225 114.836 114.554 0.095 0.000 2.817 28 T HA 0.391 4.744 4.350 0.004 0.000 0.293 28 T C -2.353 172.457 174.700 0.183 0.000 0.964 28 T CA -1.741 60.426 62.100 0.113 0.000 1.085 28 T CB 1.200 70.131 68.868 0.105 0.000 0.921 28 T HN 0.251 nan 8.240 nan 0.000 0.502 29 P HA 0.147 nan 4.420 nan 0.000 0.266 29 P C -0.567 176.790 177.300 0.096 0.000 1.193 29 P CA -0.017 63.158 63.100 0.124 0.000 0.770 29 P CB 0.351 32.093 31.700 0.070 0.000 0.836 30 Q N 1.149 120.990 119.800 0.068 0.000 2.416 30 Q HA 0.111 4.453 4.340 0.004 0.000 0.281 30 Q C 0.859 176.853 176.000 -0.010 0.000 1.067 30 Q CA -0.613 55.184 55.803 -0.009 0.000 0.809 30 Q CB 1.675 30.340 28.738 -0.122 0.000 1.418 30 Q HN 0.463 nan 8.270 nan 0.000 0.411 31 E N 1.333 121.522 120.200 -0.019 0.000 2.086 31 E HA -0.222 4.130 4.350 0.004 0.000 0.200 31 E C -0.141 176.452 176.600 -0.013 0.000 1.012 31 E CA 2.016 58.410 56.400 -0.011 0.000 0.812 31 E CB 0.234 29.926 29.700 -0.014 0.000 0.743 31 E HN 0.437 nan 8.360 nan 0.000 0.453 32 D N -0.678 119.702 120.400 -0.033 0.000 2.375 32 D HA 0.128 4.771 4.640 0.004 0.000 0.259 32 D C -0.567 175.699 176.300 -0.056 0.000 1.235 32 D CA -0.219 53.764 54.000 -0.028 0.000 0.924 32 D CB 0.763 41.550 40.800 -0.023 0.000 1.143 32 D HN 0.235 nan 8.370 nan 0.000 0.529 33 E N 0.471 120.653 120.200 -0.031 0.000 2.482 33 E HA -0.077 4.276 4.350 0.004 0.000 0.196 33 E C 1.693 178.300 176.600 0.011 0.000 1.047 33 E CA 0.261 56.638 56.400 -0.039 0.000 0.869 33 E CB 0.369 30.134 29.700 0.108 0.000 0.836 33 E HN 0.416 nan 8.360 nan 0.000 0.520 34 S N 0.161 115.870 115.700 0.015 0.000 2.515 34 S HA -0.090 4.383 4.470 0.004 0.000 0.231 34 S C 1.790 176.402 174.600 0.020 0.000 0.987 34 S CA 1.108 59.324 58.200 0.028 0.000 0.936 34 S CB -0.288 62.927 63.200 0.024 0.000 0.766 34 S HN 0.209 nan 8.310 nan 0.000 0.528 35 T N -0.322 114.229 114.554 -0.004 0.000 3.243 35 T HA 0.609 4.962 4.350 0.004 0.000 0.264 35 T C -0.073 174.623 174.700 -0.007 0.000 1.000 35 T CA -0.639 61.461 62.100 -0.001 0.000 0.901 35 T CB -0.476 68.386 68.868 -0.011 0.000 1.083 35 T HN 0.319 nan 8.240 nan 0.000 0.559 36 L N -0.115 121.104 121.223 -0.005 0.000 2.376 36 L HA 0.734 5.076 4.340 0.004 0.000 0.258 36 L C -0.511 176.452 176.870 0.154 0.000 1.013 36 L CA -1.130 53.714 54.840 0.005 0.000 0.822 36 L CB 2.669 44.546 42.059 -0.303 0.000 1.388 36 L HN -0.017 nan 8.230 nan 0.000 0.413 37 K N 0.319 120.869 120.400 0.251 0.000 2.522 37 K HA 0.750 5.072 4.320 0.004 0.000 0.275 37 K C -1.839 174.956 176.600 0.325 0.000 1.006 37 K CA -0.790 55.644 56.287 0.245 0.000 0.890 37 K CB 3.034 35.601 32.500 0.111 0.000 1.475 37 K HN 0.186 nan 8.250 nan 0.000 0.441 38 V N 1.276 121.311 119.914 0.201 0.000 2.483 38 V HA 0.272 4.395 4.120 0.004 0.000 0.297 38 V C -0.693 175.466 176.094 0.108 0.000 1.027 38 V CA -0.735 61.685 62.300 0.201 0.000 0.855 38 V CB 1.531 33.388 31.823 0.058 0.000 0.995 38 V HN 0.711 nan 8.190 nan 0.000 0.424 39 E N 4.934 125.252 120.200 0.197 0.000 2.156 39 E HA 0.509 4.861 4.350 0.004 0.000 0.279 39 E C -1.199 175.462 176.600 0.101 0.000 0.965 39 E CA -0.601 55.852 56.400 0.088 0.000 0.789 39 E CB 1.258 31.066 29.700 0.179 0.000 1.098 39 E HN 0.616 nan 8.360 nan 0.000 0.397 40 L N 5.339 126.559 121.223 -0.005 0.000 2.326 40 L HA 0.311 4.654 4.340 0.004 0.000 0.278 40 L C -0.190 176.681 176.870 0.003 0.000 1.092 40 L CA -0.550 54.282 54.840 -0.012 0.000 0.810 40 L CB 0.718 42.697 42.059 -0.133 0.000 1.153 40 L HN 0.507 nan 8.230 nan 0.000 0.439 41 L N 5.705 126.961 121.223 0.056 0.000 2.366 41 L HA 0.504 4.846 4.340 0.004 0.000 0.266 41 L C -0.503 176.435 176.870 0.114 0.000 1.010 41 L CA -0.167 54.737 54.840 0.107 0.000 0.879 41 L CB 1.132 43.317 42.059 0.209 0.000 1.228 41 L HN 0.506 nan 8.230 nan 0.000 0.439 42 I N 2.212 122.728 120.570 -0.091 0.000 2.377 42 I HA 0.801 4.974 4.170 0.004 0.000 0.293 42 I C 0.654 176.571 176.117 -0.333 0.000 0.987 42 I CA -0.264 60.890 61.300 -0.244 0.000 1.185 42 I CB 1.794 39.389 38.000 -0.676 0.000 1.341 42 I HN 0.669 nan 8.210 nan 0.000 0.455 43 G N 5.191 113.796 108.800 -0.325 0.000 2.393 43 G HA2 0.469 4.432 3.960 0.004 0.000 0.264 43 G HA3 0.469 4.432 3.960 0.004 0.000 0.264 43 G C -2.109 172.585 174.900 -0.344 0.000 1.221 43 G CA -0.552 44.226 45.100 -0.536 0.000 0.912 43 G HN 0.550 nan 8.290 nan 0.000 0.483 44 Q N -0.877 118.674 119.800 -0.414 0.000 2.418 44 Q HA 0.623 4.966 4.340 0.004 0.000 0.282 44 Q C -1.516 174.542 176.000 0.096 0.000 1.044 44 Q CA -0.920 54.893 55.803 0.017 0.000 0.813 44 Q CB 1.958 30.714 28.738 0.030 0.000 1.428 44 Q HN 0.333 nan 8.270 nan 0.000 0.402 45 T N 2.627 117.349 114.554 0.280 0.000 2.737 45 T HA 0.461 4.813 4.350 0.004 0.000 0.296 45 T C -0.641 174.113 174.700 0.091 0.000 0.922 45 T CA -0.051 62.191 62.100 0.236 0.000 1.079 45 T CB -0.080 68.900 68.868 0.187 0.000 0.892 45 T HN 0.258 nan 8.240 nan 0.000 0.514 46 L N 2.754 124.003 121.223 0.043 0.000 2.277 46 L HA 0.512 4.855 4.340 0.004 0.000 0.254 46 L C 0.105 176.956 176.870 -0.032 0.000 1.044 46 L CA -0.769 54.064 54.840 -0.012 0.000 0.842 46 L CB 1.640 43.664 42.059 -0.058 0.000 1.422 46 L HN 0.505 nan 8.230 nan 0.000 0.422 47 E N 0.726 120.894 120.200 -0.053 0.000 2.092 47 E HA 0.552 4.905 4.350 0.004 0.000 0.271 47 E C -1.055 175.478 176.600 -0.112 0.000 0.919 47 E CA -0.483 55.884 56.400 -0.055 0.000 0.760 47 E CB 1.929 31.611 29.700 -0.031 0.000 1.106 47 E HN 0.412 nan 8.360 nan 0.000 0.408 48 V N -0.087 119.742 119.914 -0.142 0.000 3.046 48 V HA 0.469 4.592 4.120 0.004 0.000 0.316 48 V C 0.003 176.067 176.094 -0.051 0.000 1.104 48 V CA -1.030 61.115 62.300 -0.258 0.000 1.006 48 V CB 1.882 33.335 31.823 -0.617 0.000 1.058 48 V HN 0.588 nan 8.190 nan 0.000 0.440 49 D N 1.087 121.528 120.400 0.067 0.000 2.403 49 D HA 0.050 4.693 4.640 0.004 0.000 0.278 49 D C 1.443 177.843 176.300 0.166 0.000 1.230 49 D CA 0.273 54.345 54.000 0.121 0.000 1.062 49 D CB 0.210 41.084 40.800 0.122 0.000 1.119 49 D HN 1.012 nan 8.370 nan 0.000 0.557 50 c N -1.524 117.139 118.600 0.106 0.000 2.456 50 c HA 0.127 4.699 4.570 0.004 0.000 0.279 50 c C 0.778 174.903 174.090 0.060 0.000 1.427 50 c CA -0.539 55.835 56.329 0.075 0.000 1.778 50 c CB -2.045 40.489 42.510 0.040 0.000 1.842 50 c HN 0.396 nan 8.230 nan 0.000 0.531 51 N N 0.615 119.342 118.700 0.045 0.000 2.288 51 N HA 0.420 5.163 4.740 0.004 0.000 0.237 51 N C -0.636 174.738 175.510 -0.226 0.000 1.311 51 N CA -0.180 52.799 53.050 -0.118 0.000 0.909 51 N CB 0.290 38.642 38.487 -0.224 0.000 1.167 51 N HN 0.359 nan 8.380 nan 0.000 0.476 52 L N 1.492 122.551 121.223 -0.274 0.000 2.290 52 L HA 0.279 4.622 4.340 0.004 0.000 0.284 52 L C -0.030 176.604 176.870 -0.393 0.000 1.078 52 L CA -0.296 54.424 54.840 -0.201 0.000 0.815 52 L CB 0.390 42.386 42.059 -0.105 0.000 1.162 52 L HN 0.465 nan 8.230 nan 0.000 0.435 53 H N 3.359 122.428 119.070 -0.003 0.000 2.621 53 H HA 0.652 5.210 4.556 0.004 0.000 0.360 53 H C -0.866 174.458 175.328 -0.008 0.000 1.163 53 H CA -0.901 55.144 56.048 -0.005 0.000 1.194 53 H CB 2.680 32.438 29.762 -0.006 0.000 1.649 53 H HN 0.445 nan 8.280 nan 0.000 0.532 54 R N 1.530 122.095 120.500 0.107 0.000 2.536 54 R HA 0.227 4.569 4.340 0.004 0.000 0.269 54 R C -1.764 174.576 176.300 0.068 0.000 1.113 54 R CA -0.783 55.358 56.100 0.067 0.000 0.948 54 R CB 1.657 31.987 30.300 0.050 0.000 1.237 54 R HN 0.400 nan 8.270 nan 0.000 0.441 55 L N 2.616 123.875 121.223 0.060 0.000 2.417 55 L HA 0.620 4.962 4.340 0.004 0.000 0.268 55 L C 0.135 177.073 176.870 0.115 0.000 1.158 55 L CA 0.537 55.426 54.840 0.081 0.000 0.819 55 L CB 1.426 43.536 42.059 0.086 0.000 1.112 55 L HN 0.767 nan 8.230 nan 0.000 0.458 56 G N 1.735 110.586 108.800 0.085 0.000 2.377 56 G HA2 0.620 4.582 3.960 0.004 0.000 0.299 56 G HA3 0.620 4.582 3.960 0.004 0.000 0.299 56 G C -0.459 174.441 174.900 0.001 0.000 1.150 56 G CA 0.040 45.171 45.100 0.052 0.000 0.847 56 G HN 1.135 nan 8.290 nan 0.000 0.501 57 G N 0.312 109.092 108.800 -0.032 0.000 2.329 57 G HA2 0.371 4.333 3.960 0.004 0.000 0.308 57 G HA3 0.371 4.333 3.960 0.004 0.000 0.308 57 G C -1.097 173.796 174.900 -0.011 0.000 1.587 57 G CA -0.990 43.933 45.100 -0.296 0.000 0.978 57 G HN 0.712 nan 8.290 nan 0.000 0.685 58 K N -0.483 119.859 120.400 -0.096 0.000 2.350 58 K HA 0.737 5.060 4.320 0.004 0.000 0.241 58 K C -1.072 175.662 176.600 0.223 0.000 0.994 58 K CA -1.067 55.282 56.287 0.103 0.000 0.839 58 K CB 2.619 35.141 32.500 0.036 0.000 1.244 58 K HN 0.331 nan 8.250 nan 0.000 0.443 59 L N 2.717 124.074 121.223 0.224 0.000 2.283 59 L HA 0.196 4.538 4.340 0.004 0.000 0.281 59 L C -0.869 176.109 176.870 0.181 0.000 1.033 59 L CA -0.110 54.882 54.840 0.252 0.000 0.848 59 L CB 0.624 42.791 42.059 0.179 0.000 1.226 59 L HN 0.430 nan 8.230 nan 0.000 0.429 60 E N 3.580 123.871 120.200 0.153 0.000 2.180 60 E HA 0.085 4.437 4.350 0.004 0.000 0.283 60 E C -0.483 176.134 176.600 0.029 0.000 1.061 60 E CA -0.099 56.342 56.400 0.069 0.000 0.861 60 E CB 0.684 30.399 29.700 0.026 0.000 1.056 60 E HN 0.570 nan 8.360 nan 0.000 0.407 61 N N 3.352 122.031 118.700 -0.034 0.000 2.422 61 N HA 0.081 4.823 4.740 0.004 0.000 0.264 61 N C -0.579 174.721 175.510 -0.350 0.000 1.063 61 N CA -0.248 52.650 53.050 -0.254 0.000 0.959 61 N CB 0.683 39.062 38.487 -0.180 0.000 1.087 61 N HN 0.193 nan 8.380 nan 0.000 0.483 62 K N 1.625 121.664 120.400 -0.601 0.000 2.316 62 K HA 0.481 4.804 4.320 0.004 0.000 0.234 62 K C -0.862 175.436 176.600 -0.504 0.000 1.054 62 K CA -0.842 55.086 56.287 -0.597 0.000 0.879 62 K CB 1.918 33.905 32.500 -0.856 0.000 1.252 62 K HN 0.381 nan 8.250 nan 0.000 0.471 63 T N 1.462 115.885 114.554 -0.218 0.000 2.848 63 T HA 0.234 4.586 4.350 0.004 0.000 0.285 63 T C -1.193 173.635 174.700 0.213 0.000 0.995 63 T CA -0.682 61.431 62.100 0.022 0.000 0.970 63 T CB 1.010 69.891 68.868 0.022 0.000 0.976 63 T HN 0.237 nan 8.240 nan 0.000 0.441 64 L N 3.929 125.334 121.223 0.305 0.000 2.456 64 L HA 0.266 4.608 4.340 0.004 0.000 0.277 64 L C 0.729 177.713 176.870 0.190 0.000 1.124 64 L CA -0.082 54.893 54.840 0.225 0.000 0.880 64 L CB -0.136 41.946 42.059 0.037 0.000 1.192 64 L HN 0.672 nan 8.230 nan 0.000 0.463 65 E N 4.449 124.741 120.200 0.154 0.000 2.694 65 E HA 0.150 4.502 4.350 0.004 0.000 0.250 65 E C 1.230 177.921 176.600 0.152 0.000 0.963 65 E CA 1.009 57.481 56.400 0.119 0.000 0.949 65 E CB 0.107 29.856 29.700 0.081 0.000 0.911 65 E HN 0.954 nan 8.360 nan 0.000 0.500 66 G N 3.610 112.443 108.800 0.055 0.000 2.205 66 G HA2 -0.283 3.679 3.960 0.004 0.000 0.261 66 G HA3 -0.283 3.679 3.960 0.004 0.000 0.261 66 G C 0.312 175.079 174.900 -0.221 0.000 0.980 66 G CA 0.479 45.534 45.100 -0.075 0.000 0.632 66 G HN 0.697 nan 8.290 nan 0.000 0.533 67 W N -0.584 120.603 121.300 -0.188 0.000 2.842 67 W HA 0.449 5.112 4.660 0.005 0.000 0.267 67 W C 1.951 178.301 176.519 -0.281 0.000 1.219 67 W CA 0.969 58.094 57.345 -0.368 0.000 1.458 67 W CB 0.240 29.348 29.460 -0.587 0.000 1.006 67 W HN 1.149 nan 8.180 nan 0.000 0.603 68 G N -0.227 108.658 108.800 0.141 0.000 2.143 68 G HA2 -0.298 3.664 3.960 0.004 0.000 0.248 68 G HA3 -0.298 3.664 3.960 0.004 0.000 0.248 68 G C -0.447 174.697 174.900 0.406 0.000 0.991 68 G CA -0.027 45.189 45.100 0.193 0.000 0.689 68 G HN 0.103 nan 8.290 nan 0.000 0.522 69 Y N 1.115 121.529 120.300 0.190 0.000 2.342 69 Y HA 0.543 5.095 4.550 0.004 0.000 0.334 69 Y C 0.491 176.502 175.900 0.185 0.000 1.067 69 Y CA -2.030 56.174 58.100 0.174 0.000 1.128 69 Y CB 1.222 39.757 38.460 0.124 0.000 1.200 69 Y HN 0.079 nan 8.280 nan 0.000 0.464 70 D N 2.315 122.885 120.400 0.284 0.000 2.294 70 D HA 0.410 5.053 4.640 0.004 0.000 0.250 70 D C -0.849 175.588 176.300 0.228 0.000 1.058 70 D CA 0.135 54.196 54.000 0.102 0.000 0.950 70 D CB 1.305 42.044 40.800 -0.102 0.000 1.158 70 D HN 0.496 nan 8.370 nan 0.000 0.453 71 Y N -1.803 118.433 120.300 -0.107 0.000 2.592 71 Y HA 0.592 5.144 4.550 0.004 0.000 0.334 71 Y C -2.042 173.779 175.900 -0.132 0.000 1.136 71 Y CA -1.323 56.806 58.100 0.048 0.000 1.042 71 Y CB 0.688 39.330 38.460 0.303 0.000 1.325 71 Y HN 0.224 nan 8.280 nan 0.000 0.457 72 Y N 1.251 121.686 120.300 0.225 0.000 2.446 72 Y HA 0.722 5.274 4.550 0.003 0.000 0.345 72 Y C -0.741 175.324 175.900 0.276 0.000 0.984 72 Y CA -1.569 56.601 58.100 0.116 0.000 1.058 72 Y CB 2.223 40.726 38.460 0.071 0.000 1.220 72 Y HN 0.596 nan 8.280 nan 0.000 0.455 73 V N 3.545 123.656 119.914 0.329 0.000 2.495 73 V HA 0.293 4.416 4.120 0.004 0.000 0.298 73 V C -1.136 175.150 176.094 0.318 0.000 1.031 73 V CA -0.899 61.599 62.300 0.329 0.000 0.871 73 V CB 1.705 33.646 31.823 0.197 0.000 0.988 73 V HN 0.592 nan 8.190 nan 0.000 0.432 74 F N 6.436 126.474 119.950 0.147 0.000 2.303 74 F HA 0.594 5.123 4.527 0.004 0.000 0.368 74 F C 0.002 175.848 175.800 0.076 0.000 1.105 74 F CA -1.101 56.956 58.000 0.095 0.000 1.153 74 F CB 0.201 39.251 39.000 0.083 0.000 1.362 74 F HN 0.732 nan 8.300 nan 0.000 0.511 75 D N 2.621 122.886 120.400 -0.226 0.000 2.727 75 D HA 0.380 5.022 4.640 0.004 0.000 0.264 75 D C -0.641 175.456 176.300 -0.338 0.000 1.101 75 D CA -0.799 53.050 54.000 -0.251 0.000 1.122 75 D CB 0.681 41.429 40.800 -0.086 0.000 1.390 75 D HN 0.343 nan 8.370 nan 0.000 0.606 76 K N -1.254 119.022 120.400 -0.208 0.000 3.230 76 K HA -0.090 4.232 4.320 0.004 0.000 0.285 76 K C -0.515 175.951 176.600 -0.222 0.000 1.196 76 K CA 0.378 56.566 56.287 -0.166 0.000 0.838 76 K CB -1.982 30.441 32.500 -0.129 0.000 1.262 76 K HN 0.326 nan 8.250 nan 0.000 0.492 77 V N 1.381 121.126 119.914 -0.282 0.000 2.811 77 V HA 0.252 4.374 4.120 0.004 0.000 0.302 77 V C 0.840 176.870 176.094 -0.107 0.000 1.063 77 V CA 0.420 62.560 62.300 -0.266 0.000 1.088 77 V CB 1.482 33.160 31.823 -0.241 0.000 0.982 77 V HN 0.443 nan 8.190 nan 0.000 0.485 78 S N 1.731 117.398 115.700 -0.055 0.000 2.550 78 S HA 0.496 4.968 4.470 0.004 0.000 0.270 78 S C -0.654 173.954 174.600 0.013 0.000 1.145 78 S CA -0.850 57.340 58.200 -0.016 0.000 0.852 78 S CB 1.443 64.633 63.200 -0.017 0.000 1.119 78 S HN 0.632 nan 8.310 nan 0.000 0.465 79 S N 2.766 118.476 115.700 0.017 0.000 2.558 79 S HA 0.212 4.685 4.470 0.004 0.000 0.291 79 S C -2.360 172.262 174.600 0.038 0.000 1.306 79 S CA -0.192 58.025 58.200 0.027 0.000 1.056 79 S CB -0.745 62.469 63.200 0.024 0.000 0.836 79 S HN 0.650 nan 8.310 nan 0.000 0.504 80 P HA 0.038 nan 4.420 nan 0.000 0.261 80 P C -0.007 177.342 177.300 0.081 0.000 1.173 80 P CA -0.157 62.987 63.100 0.072 0.000 0.760 80 P CB 0.122 31.874 31.700 0.086 0.000 0.783 81 V N 0.897 120.848 119.914 0.062 0.000 3.295 81 V HA 0.741 4.863 4.120 0.004 0.000 0.308 81 V C 0.196 176.303 176.094 0.021 0.000 1.068 81 V CA -0.411 61.909 62.300 0.034 0.000 1.062 81 V CB 1.474 33.304 31.823 0.010 0.000 1.162 81 V HN 0.571 nan 8.190 nan 0.000 0.456 82 S N -0.151 115.531 115.700 -0.031 0.000 2.550 82 S HA 0.641 5.113 4.470 0.004 0.000 0.270 82 S C -0.269 174.254 174.600 -0.129 0.000 1.145 82 S CA -0.020 58.096 58.200 -0.141 0.000 0.852 82 S CB 1.723 64.870 63.200 -0.090 0.000 1.119 82 S HN 1.551 nan 8.310 nan 0.000 0.465 83 T N 1.122 115.565 114.554 -0.184 0.000 2.754 83 T HA 0.494 4.847 4.350 0.004 0.000 0.286 83 T C 0.267 174.916 174.700 -0.085 0.000 0.997 83 T CA -0.541 61.490 62.100 -0.114 0.000 0.982 83 T CB 0.292 69.094 68.868 -0.110 0.000 1.027 83 T HN 0.659 nan 8.240 nan 0.000 0.529 84 R N 0.078 120.546 120.500 -0.054 0.000 2.997 84 R HA 0.353 4.695 4.340 0.004 0.000 0.358 84 R C -0.069 176.216 176.300 -0.025 0.000 1.191 84 R CA -0.210 55.870 56.100 -0.034 0.000 1.113 84 R CB 0.115 30.401 30.300 -0.024 0.000 1.433 84 R HN 0.549 nan 8.270 nan 0.000 0.584 85 M N 0.494 120.078 119.600 -0.028 0.000 2.283 85 M HA 0.415 4.898 4.480 0.004 0.000 0.314 85 M C 0.304 176.600 176.300 -0.006 0.000 1.153 85 M CA -0.474 54.816 55.300 -0.017 0.000 1.084 85 M CB 1.292 33.881 32.600 -0.018 0.000 1.468 85 M HN 0.230 nan 8.290 nan 0.000 0.474 86 A N 1.084 123.903 122.820 -0.002 0.000 2.309 86 A HA 0.548 4.870 4.320 0.004 0.000 0.298 86 A C -1.015 176.573 177.584 0.007 0.000 1.165 86 A CA -0.516 51.523 52.037 0.004 0.000 0.821 86 A CB 0.208 19.210 19.000 0.002 0.000 1.102 86 A HN 0.905 nan 8.150 nan 0.000 0.500 87 c N 3.285 121.892 118.600 0.013 0.000 2.563 87 c HA 0.729 5.302 4.570 0.004 0.000 0.314 87 c C -1.984 172.115 174.090 0.015 0.000 1.199 87 c CA -0.864 55.475 56.329 0.017 0.000 1.564 87 c CB 1.184 43.711 42.510 0.028 0.000 2.173 87 c HN 0.861 nan 8.230 nan 0.000 0.485 88 P HA 0.311 nan 4.420 nan 0.000 0.275 88 P C -0.789 176.518 177.300 0.013 0.000 1.228 88 P CA 0.098 63.205 63.100 0.011 0.000 0.786 88 P CB 0.729 32.434 31.700 0.010 0.000 0.927 89 D N -0.063 120.344 120.400 0.011 0.000 2.411 89 D HA 0.358 5.000 4.640 0.004 0.000 0.251 89 D C 1.435 177.740 176.300 0.009 0.000 1.201 89 D CA 0.771 54.777 54.000 0.010 0.000 0.996 89 D CB -0.005 40.800 40.800 0.009 0.000 1.101 89 D HN 0.672 nan 8.370 nan 0.000 0.504 90 G N -0.214 108.591 108.800 0.008 0.000 2.148 90 G HA2 -0.282 3.680 3.960 0.004 0.000 0.254 90 G HA3 -0.282 3.680 3.960 0.004 0.000 0.254 90 G C 0.277 175.182 174.900 0.007 0.000 0.981 90 G CA 0.751 45.855 45.100 0.007 0.000 0.670 90 G HN 0.561 nan 8.290 nan 0.000 0.528 91 K N 0.034 120.439 120.400 0.010 0.000 2.565 91 K HA 0.567 4.889 4.320 0.004 0.000 0.249 91 K C -0.771 175.837 176.600 0.013 0.000 0.958 91 K CA -0.928 55.366 56.287 0.011 0.000 0.806 91 K CB 0.993 33.500 32.500 0.012 0.000 1.194 91 K HN 0.007 nan 8.250 nan 0.000 0.434 92 K N 2.675 123.081 120.400 0.010 0.000 2.395 92 K HA 0.410 4.732 4.320 0.004 0.000 0.247 92 K C -1.040 175.564 176.600 0.007 0.000 0.973 92 K CA -0.770 55.521 56.287 0.007 0.000 0.828 92 K CB 2.224 34.724 32.500 -0.000 0.000 1.272 92 K HN 0.686 nan 8.250 nan 0.000 0.439 93 E N 1.119 121.323 120.200 0.006 0.000 2.266 93 E HA 0.258 4.611 4.350 0.004 0.000 0.268 93 E C -0.979 175.624 176.600 0.004 0.000 0.879 93 E CA -0.859 55.548 56.400 0.010 0.000 0.762 93 E CB 2.778 32.492 29.700 0.024 0.000 1.199 93 E HN 0.222 nan 8.360 nan 0.000 0.422 94 K N 3.558 123.965 120.400 0.011 0.000 2.267 94 K HA 0.200 4.522 4.320 0.004 0.000 0.282 94 K C -0.842 175.781 176.600 0.037 0.000 1.078 94 K CA -0.271 56.027 56.287 0.017 0.000 0.903 94 K CB 0.369 32.878 32.500 0.016 0.000 1.111 94 K HN 0.323 nan 8.250 nan 0.000 0.475 95 K N 3.490 123.919 120.400 0.049 0.000 2.482 95 K HA 0.264 4.587 4.320 0.004 0.000 0.257 95 K C -1.157 175.534 176.600 0.151 0.000 0.969 95 K CA -0.833 55.507 56.287 0.088 0.000 0.842 95 K CB 1.158 33.698 32.500 0.067 0.000 1.359 95 K HN 0.427 nan 8.250 nan 0.000 0.441 96 F N 3.141 123.092 119.950 0.002 0.000 2.406 96 F HA 0.135 4.664 4.527 0.003 0.000 0.358 96 F C 0.138 175.950 175.800 0.020 0.000 1.161 96 F CA -1.211 56.791 58.000 0.003 0.000 1.185 96 F CB 0.046 39.043 39.000 -0.005 0.000 1.421 96 F HN 0.167 nan 8.300 nan 0.000 0.576 97 V N 4.026 123.789 119.914 -0.252 0.000 2.446 97 V HA 0.417 4.539 4.120 0.004 0.000 0.276 97 V C 0.327 176.179 176.094 -0.404 0.000 1.030 97 V CA 0.060 62.231 62.300 -0.216 0.000 1.033 97 V CB -0.378 31.386 31.823 -0.098 0.000 0.993 97 V HN 0.752 nan 8.190 nan 0.000 0.477 98 T N 2.998 117.386 114.554 -0.276 0.000 2.948 98 T HA 0.873 5.226 4.350 0.004 0.000 0.285 98 T C 0.104 174.771 174.700 -0.055 0.000 1.019 98 T CA -0.259 61.690 62.100 -0.253 0.000 1.013 98 T CB 1.767 70.534 68.868 -0.168 0.000 1.117 98 T HN 1.534 nan 8.240 nan 0.000 0.533 99 A N 0.544 123.359 122.820 -0.009 0.000 2.295 99 A HA 0.587 4.909 4.320 0.004 0.000 0.318 99 A C -1.052 176.617 177.584 0.142 0.000 1.134 99 A CA -0.802 51.317 52.037 0.136 0.000 0.827 99 A CB 0.291 19.485 19.000 0.324 0.000 1.136 99 A HN 0.884 nan 8.150 nan 0.000 0.493 100 Y N 2.531 122.868 120.300 0.062 0.000 2.477 100 Y HA 0.387 4.940 4.550 0.004 0.000 0.349 100 Y C 0.458 176.394 175.900 0.060 0.000 0.977 100 Y CA -0.542 57.583 58.100 0.042 0.000 1.214 100 Y CB 0.486 38.964 38.460 0.030 0.000 1.124 100 Y HN 0.515 nan 8.280 nan 0.000 0.521 101 L N 5.629 126.646 121.223 -0.344 0.000 2.509 101 L HA 0.199 4.542 4.340 0.004 0.000 0.222 101 L C 1.627 178.238 176.870 -0.432 0.000 1.123 101 L CA 0.464 55.147 54.840 -0.263 0.000 0.856 101 L CB -0.917 41.037 42.059 -0.176 0.000 0.985 101 L HN 1.011 nan 8.230 nan 0.000 0.456 102 G N 0.967 109.172 108.800 -0.992 0.000 2.564 102 G HA2 -0.344 3.618 3.960 0.004 0.000 0.273 102 G HA3 -0.344 3.618 3.960 0.004 0.000 0.273 102 G C 0.375 175.072 174.900 -0.338 0.000 1.242 102 G CA 0.327 44.999 45.100 -0.713 0.000 0.951 102 G HN 0.237 nan 8.290 nan 0.000 0.564 103 D N 0.704 121.002 120.400 -0.170 0.000 2.224 103 D HA 0.126 4.768 4.640 0.004 0.000 0.205 103 D C 2.685 178.923 176.300 -0.103 0.000 0.965 103 D CA 1.460 55.389 54.000 -0.120 0.000 0.852 103 D CB -0.475 40.287 40.800 -0.063 0.000 0.947 103 D HN 0.752 nan 8.370 nan 0.000 0.494 104 A N 0.721 123.491 122.820 -0.085 0.000 2.172 104 A HA 0.036 4.358 4.320 0.004 0.000 0.216 104 A C 2.213 179.747 177.584 -0.084 0.000 1.154 104 A CA 1.410 53.424 52.037 -0.039 0.000 0.701 104 A CB -0.574 18.430 19.000 0.006 0.000 0.789 104 A HN 0.265 nan 8.150 nan 0.000 0.465 105 G N -1.741 106.973 108.800 -0.143 0.000 2.650 105 G HA2 0.184 4.147 3.960 0.004 0.000 0.214 105 G HA3 0.184 4.147 3.960 0.004 0.000 0.214 105 G C 0.586 175.387 174.900 -0.165 0.000 1.136 105 G CA 0.055 45.054 45.100 -0.167 0.000 0.789 105 G HN 0.331 nan 8.290 nan 0.000 0.536 106 M N 1.621 121.126 119.600 -0.158 0.000 2.061 106 M HA 0.447 4.929 4.480 0.004 0.000 0.346 106 M C -0.684 175.556 176.300 -0.099 0.000 1.112 106 M CA -0.222 54.984 55.300 -0.158 0.000 1.021 106 M CB 1.100 33.571 32.600 -0.214 0.000 1.530 106 M HN -0.091 nan 8.290 nan 0.000 0.437 107 L N 1.765 122.940 121.223 -0.080 0.000 2.334 107 L HA 0.638 4.980 4.340 0.004 0.000 0.270 107 L C 0.523 177.403 176.870 0.017 0.000 1.018 107 L CA -1.127 53.693 54.840 -0.034 0.000 0.811 107 L CB 1.393 43.402 42.059 -0.082 0.000 1.271 107 L HN 0.627 nan 8.230 nan 0.000 0.443 108 R N 0.481 121.008 120.500 0.045 0.000 2.537 108 R HA 0.070 4.413 4.340 0.004 0.000 0.280 108 R C -1.142 175.218 176.300 0.101 0.000 1.058 108 R CA -0.280 55.868 56.100 0.079 0.000 1.057 108 R CB 0.407 30.750 30.300 0.072 0.000 0.973 108 R HN 0.513 nan 8.270 nan 0.000 0.438 109 Y N 4.369 124.684 120.300 0.024 0.000 2.436 109 Y HA 0.151 4.704 4.550 0.005 0.000 0.343 109 Y C -0.777 175.131 175.900 0.013 0.000 1.008 109 Y CA -0.097 58.016 58.100 0.022 0.000 1.241 109 Y CB 0.436 38.919 38.460 0.040 0.000 1.153 109 Y HN 0.616 nan 8.280 nan 0.000 0.521 110 N N 2.944 121.616 118.700 -0.045 0.000 2.594 110 N HA 0.078 4.820 4.740 0.004 0.000 0.280 110 N C -0.360 175.090 175.510 -0.099 0.000 1.156 110 N CA 0.024 53.081 53.050 0.011 0.000 0.831 110 N CB 0.972 39.463 38.487 0.006 0.000 1.379 110 N HN 0.490 nan 8.380 nan 0.000 0.536 111 S N 2.224 117.910 115.700 -0.024 0.000 2.607 111 S HA 0.039 4.512 4.470 0.004 0.000 0.224 111 S C 1.190 175.769 174.600 -0.036 0.000 0.969 111 S CA 0.326 58.494 58.200 -0.054 0.000 0.927 111 S CB -0.034 63.199 63.200 0.054 0.000 0.772 111 S HN 0.533 nan 8.310 nan 0.000 0.533 112 K N 0.261 120.646 120.400 -0.024 0.000 2.167 112 K HA 0.245 4.568 4.320 0.004 0.000 0.203 112 K C 0.221 176.779 176.600 -0.070 0.000 1.052 112 K CA 0.608 56.880 56.287 -0.026 0.000 0.956 112 K CB -0.061 32.433 32.500 -0.010 0.000 0.735 112 K HN 0.386 nan 8.250 nan 0.000 0.451 113 L N 1.278 122.437 121.223 -0.107 0.000 2.354 113 L HA 0.393 4.735 4.340 0.004 0.000 0.264 113 L C -2.444 174.346 176.870 -0.132 0.000 1.008 113 L CA -2.397 52.353 54.840 -0.149 0.000 0.819 113 L CB 2.177 44.092 42.059 -0.241 0.000 1.339 113 L HN -0.089 nan 8.230 nan 0.000 0.420 114 P HA 0.306 nan 4.420 nan 0.000 0.281 114 P C -0.983 176.215 177.300 -0.170 0.000 1.249 114 P CA -0.347 62.648 63.100 -0.176 0.000 0.810 114 P CB 1.405 32.981 31.700 -0.207 0.000 1.008 115 I N 1.714 122.168 120.570 -0.193 0.000 2.304 115 I HA 0.191 4.363 4.170 0.004 0.000 0.291 115 I C -0.002 176.017 176.117 -0.163 0.000 1.018 115 I CA -0.800 60.428 61.300 -0.121 0.000 1.260 115 I CB 1.279 39.161 38.000 -0.197 0.000 1.390 115 I HN -0.016 nan 8.210 nan 0.000 0.475 116 V N 7.779 127.634 119.914 -0.098 0.000 2.370 116 V HA 0.397 4.519 4.120 0.004 0.000 0.283 116 V C -0.033 176.064 176.094 0.005 0.000 1.023 116 V CA -0.593 61.582 62.300 -0.208 0.000 0.857 116 V CB 1.833 33.393 31.823 -0.438 0.000 0.985 116 V HN 0.389 nan 8.190 nan 0.000 0.443 117 V N 5.456 125.285 119.914 -0.140 0.000 2.487 117 V HA 0.490 4.612 4.120 0.004 0.000 0.298 117 V C -1.155 174.860 176.094 -0.131 0.000 1.028 117 V CA -0.861 61.445 62.300 0.010 0.000 0.860 117 V CB 1.736 33.552 31.823 -0.011 0.000 0.991 117 V HN 0.726 nan 8.190 nan 0.000 0.427 118 Y N 2.845 123.246 120.300 0.170 0.000 2.328 118 Y HA 0.677 5.229 4.550 0.003 0.000 0.337 118 Y C 0.825 176.832 175.900 0.177 0.000 1.008 118 Y CA -0.438 57.750 58.100 0.147 0.000 1.129 118 Y CB 1.996 40.555 38.460 0.165 0.000 1.185 118 Y HN 0.806 nan 8.280 nan 0.000 0.476 119 T N 0.561 115.272 114.554 0.261 0.000 2.804 119 T HA 0.648 5.000 4.350 0.004 0.000 0.290 119 T C -3.063 171.765 174.700 0.213 0.000 1.099 119 T CA -2.910 59.356 62.100 0.277 0.000 1.011 119 T CB 2.084 71.082 68.868 0.216 0.000 1.291 119 T HN 0.096 nan 8.240 nan 0.000 0.523 120 P HA 0.346 nan 4.420 nan 0.000 0.274 120 P C 0.170 177.538 177.300 0.114 0.000 1.246 120 P CA -0.198 62.986 63.100 0.140 0.000 0.795 120 P CB 0.286 32.063 31.700 0.128 0.000 1.006 121 D N 0.378 120.830 120.400 0.086 0.000 2.170 121 D HA -0.213 4.429 4.640 0.004 0.000 0.193 121 D C 0.836 177.175 176.300 0.065 0.000 1.004 121 D CA 1.581 55.621 54.000 0.067 0.000 0.860 121 D CB -0.340 40.492 40.800 0.053 0.000 0.931 121 D HN 0.561 nan 8.370 nan 0.000 0.448 122 N N -1.010 117.733 118.700 0.072 0.000 2.389 122 N HA 0.156 4.898 4.740 0.004 0.000 0.260 122 N C -1.183 174.380 175.510 0.089 0.000 1.191 122 N CA -0.398 52.694 53.050 0.070 0.000 0.885 122 N CB 0.990 39.512 38.487 0.058 0.000 1.162 122 N HN -0.117 nan 8.380 nan 0.000 0.512 123 V N 1.083 121.061 119.914 0.105 0.000 2.407 123 V HA 0.230 4.352 4.120 0.004 0.000 0.291 123 V C -0.815 175.340 176.094 0.102 0.000 1.018 123 V CA -0.820 61.551 62.300 0.118 0.000 0.842 123 V CB 1.477 33.408 31.823 0.181 0.000 0.996 123 V HN 0.257 nan 8.190 nan 0.000 0.426 124 D N 3.151 123.635 120.400 0.140 0.000 2.283 124 D HA 0.502 5.145 4.640 0.004 0.000 0.248 124 D C -0.410 175.979 176.300 0.149 0.000 1.072 124 D CA -0.141 53.947 54.000 0.148 0.000 0.929 124 D CB 2.313 43.228 40.800 0.190 0.000 1.182 124 D HN 0.237 nan 8.370 nan 0.000 0.433 125 V N 2.146 122.106 119.914 0.077 0.000 2.376 125 V HA 0.275 4.397 4.120 0.004 0.000 0.287 125 V C 0.164 176.302 176.094 0.072 0.000 1.015 125 V CA -0.645 61.686 62.300 0.052 0.000 0.834 125 V CB 1.335 33.151 31.823 -0.013 0.000 1.001 125 V HN 0.310 nan 8.190 nan 0.000 0.428 126 K N 3.885 124.345 120.400 0.100 0.000 2.258 126 K HA 0.806 5.129 4.320 0.004 0.000 0.236 126 K C -1.405 175.289 176.600 0.157 0.000 1.008 126 K CA -0.794 55.526 56.287 0.054 0.000 0.869 126 K CB 2.523 34.959 32.500 -0.105 0.000 1.171 126 K HN 0.690 nan 8.250 nan 0.000 0.447 127 Y N -1.835 118.447 120.300 -0.030 0.000 2.597 127 Y HA 0.630 5.182 4.550 0.004 0.000 0.340 127 Y C -1.297 174.619 175.900 0.027 0.000 1.097 127 Y CA -1.280 56.817 58.100 -0.006 0.000 1.037 127 Y CB 1.501 39.938 38.460 -0.039 0.000 1.305 127 Y HN 0.448 nan 8.280 nan 0.000 0.463 128 R N 1.735 122.326 120.500 0.152 0.000 2.621 128 R HA 0.739 5.082 4.340 0.004 0.000 0.284 128 R C -2.087 174.386 176.300 0.288 0.000 0.998 128 R CA -0.953 55.206 56.100 0.100 0.000 0.895 128 R CB 2.486 32.852 30.300 0.111 0.000 1.195 128 R HN 0.758 nan 8.270 nan 0.000 0.450 129 V N 3.946 123.968 119.914 0.180 0.000 2.465 129 V HA 0.364 4.487 4.120 0.004 0.000 0.279 129 V C -0.747 175.431 176.094 0.140 0.000 1.045 129 V CA -0.281 62.177 62.300 0.263 0.000 0.938 129 V CB 0.937 32.898 31.823 0.231 0.000 0.986 129 V HN 0.637 nan 8.190 nan 0.000 0.467 130 W N 3.614 124.961 121.300 0.077 0.000 2.606 130 W HA 0.676 5.338 4.660 0.004 0.000 0.332 130 W C 0.028 176.555 176.519 0.013 0.000 1.052 130 W CA -0.762 56.605 57.345 0.037 0.000 1.223 130 W CB 1.450 30.932 29.460 0.037 0.000 1.383 130 W HN 0.360 nan 8.180 nan 0.000 0.524 131 K N 2.067 122.576 120.400 0.181 0.000 2.426 131 K HA 0.751 5.074 4.320 0.004 0.000 0.254 131 K C -0.493 176.165 176.600 0.098 0.000 0.936 131 K CA -0.690 55.650 56.287 0.088 0.000 0.801 131 K CB 1.352 33.854 32.500 0.004 0.000 1.139 131 K HN 0.557 nan 8.250 nan 0.000 0.424 132 A N 3.865 126.732 122.820 0.079 0.000 2.477 132 A HA 0.159 4.482 4.320 0.004 0.000 0.246 132 A C -0.276 177.333 177.584 0.041 0.000 1.078 132 A CA -0.097 51.981 52.037 0.068 0.000 0.770 132 A CB 0.170 19.200 19.000 0.050 0.000 1.011 132 A HN 0.838 nan 8.150 nan 0.000 0.494 133 E N 1.189 121.414 120.200 0.042 0.000 2.345 133 E HA 0.085 4.437 4.350 0.004 0.000 0.259 133 E C 0.350 176.961 176.600 0.018 0.000 1.117 133 E CA -0.708 55.707 56.400 0.025 0.000 0.913 133 E CB 0.656 30.372 29.700 0.027 0.000 1.057 133 E HN 0.718 nan 8.360 nan 0.000 0.432 134 E N 1.677 121.884 120.200 0.011 0.000 2.007 134 E HA -0.173 4.179 4.350 0.004 0.000 0.203 134 E C 0.366 176.973 176.600 0.011 0.000 1.020 134 E CA 1.308 57.713 56.400 0.008 0.000 0.845 134 E CB -0.305 29.398 29.700 0.004 0.000 0.779 134 E HN 0.467 nan 8.360 nan 0.000 0.466 135 K N 1.385 121.792 120.400 0.011 0.000 2.527 135 K HA 0.066 4.389 4.320 0.004 0.000 0.278 135 K C 0.065 176.673 176.600 0.014 0.000 0.981 135 K CA 0.412 56.706 56.287 0.011 0.000 1.009 135 K CB 0.627 33.133 32.500 0.011 0.000 0.895 135 K HN -0.039 nan 8.250 nan 0.000 0.493 136 I N 2.790 123.367 120.570 0.012 0.000 2.406 136 I HA 0.234 4.406 4.170 0.004 0.000 0.290 136 I C -0.314 175.810 176.117 0.012 0.000 0.999 136 I CA -0.560 60.748 61.300 0.013 0.000 1.124 136 I CB 1.518 39.525 38.000 0.012 0.000 1.289 136 I HN 0.759 nan 8.210 nan 0.000 0.441 137 D N 4.952 125.359 120.400 0.013 0.000 2.384 137 D HA 0.420 5.062 4.640 0.004 0.000 0.250 137 D C -0.370 175.936 176.300 0.011 0.000 1.029 137 D CA -0.441 53.566 54.000 0.011 0.000 0.990 137 D CB 1.636 42.444 40.800 0.013 0.000 1.175 137 D HN 0.356 nan 8.370 nan 0.000 0.532 138 N N -0.185 118.520 118.700 0.009 0.000 2.362 138 N HA 0.483 5.226 4.740 0.004 0.000 0.298 138 N C -0.493 175.023 175.510 0.009 0.000 1.048 138 N CA -0.459 52.597 53.050 0.009 0.000 0.858 138 N CB 2.151 40.642 38.487 0.007 0.000 1.218 138 N HN 0.379 nan 8.380 nan 0.000 0.488 139 A N 1.300 124.125 122.820 0.008 0.000 2.346 139 A HA 0.418 4.740 4.320 0.004 0.000 0.252 139 A C 0.129 177.718 177.584 0.007 0.000 1.089 139 A CA -0.252 51.790 52.037 0.008 0.000 0.797 139 A CB 0.384 19.389 19.000 0.008 0.000 1.047 139 A HN 0.411 nan 8.150 nan 0.000 0.494 140 V N 0.966 120.885 119.914 0.007 0.000 2.547 140 V HA 0.315 4.437 4.120 0.004 0.000 0.299 140 V C -0.071 176.026 176.094 0.006 0.000 1.040 140 V CA -0.589 61.715 62.300 0.006 0.000 0.913 140 V CB 1.663 33.490 31.823 0.006 0.000 0.992 140 V HN 0.587 nan 8.190 nan 0.000 0.449 141 V N 6.948 126.865 119.914 0.005 0.000 2.389 141 V HA 0.586 4.709 4.120 0.004 0.000 0.264 141 V C 0.334 176.431 176.094 0.004 0.000 1.049 141 V CA 0.022 62.325 62.300 0.005 0.000 0.932 141 V CB -0.083 31.742 31.823 0.004 0.000 1.011 141 V HN 1.080 nan 8.190 nan 0.000 0.475 142 R N 0.000 120.503 120.500 0.004 0.000 2.786 142 R HA 0.000 4.342 4.340 0.004 0.000 0.208 142 R CA 0.000 56.102 56.100 0.004 0.000 0.921 142 R CB 0.000 30.302 30.300 0.004 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535