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 2dtm_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFTFS NYAMSWVRQT PEKRLEWVVS DATA SEQUENCE ISGGXSIYYL DSVKGRFTVS RDNARNILYL QLRSEDTAMY FcARVSHYDF DATA SEQUENCE DVWGAGTSVT VSSAKTTPPS VYPLAPGXXX XXNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.635 176.600 0.059 0.000 1.382 1 E CA 0.000 56.422 56.400 0.037 0.000 0.976 1 E CB 0.000 29.715 29.700 0.024 0.000 0.812 2 V N 4.641 124.585 119.914 0.049 0.000 2.479 2 V HA 0.271 4.392 4.120 0.002 0.000 0.281 2 V C 0.314 176.429 176.094 0.036 0.000 1.031 2 V CA 0.732 63.065 62.300 0.055 0.000 1.038 2 V CB 0.655 32.435 31.823 -0.072 0.000 0.981 2 V HN 0.559 nan 8.190 nan 0.000 0.478 3 K N 4.860 125.314 120.400 0.090 0.000 2.575 3 K HA 0.714 5.036 4.320 0.002 0.000 0.279 3 K C -2.077 174.574 176.600 0.085 0.000 0.969 3 K CA -0.839 55.484 56.287 0.059 0.000 0.868 3 K CB 2.134 34.659 32.500 0.042 0.000 1.457 3 K HN 0.519 nan 8.250 nan 0.000 0.426 4 L N 2.341 123.595 121.223 0.052 0.000 2.431 4 L HA 0.606 4.947 4.340 0.002 0.000 0.266 4 L C -1.232 175.655 176.870 0.029 0.000 0.978 4 L CA -1.182 53.678 54.840 0.033 0.000 0.822 4 L CB 2.292 44.363 42.059 0.021 0.000 1.310 4 L HN 0.285 nan 8.230 nan 0.000 0.409 5 V N 2.328 122.244 119.914 0.002 0.000 2.525 5 V HA 0.375 4.496 4.120 0.002 0.000 0.299 5 V C -0.490 175.620 176.094 0.026 0.000 1.034 5 V CA -0.718 61.595 62.300 0.022 0.000 0.863 5 V CB 1.863 33.689 31.823 0.005 0.000 0.999 5 V HN 0.754 nan 8.190 nan 0.000 0.423 6 E N 3.544 123.790 120.200 0.076 0.000 2.227 6 E HA 0.839 5.190 4.350 0.002 0.000 0.268 6 E C -0.443 176.218 176.600 0.101 0.000 0.990 6 E CA -0.599 55.880 56.400 0.131 0.000 0.856 6 E CB 2.393 32.241 29.700 0.246 0.000 1.159 6 E HN 0.675 nan 8.360 nan 0.000 0.401 7 S N -1.393 114.374 115.700 0.111 0.000 2.643 7 S HA 0.670 5.141 4.470 0.002 0.000 0.270 7 S C 0.527 175.145 174.600 0.030 0.000 1.166 7 S CA -0.243 57.988 58.200 0.051 0.000 0.815 7 S CB 1.227 64.446 63.200 0.031 0.000 1.139 7 S HN 1.207 nan 8.310 nan 0.000 0.472 8 G N -0.511 108.281 108.800 -0.014 0.000 2.195 8 G HA2 0.059 4.020 3.960 0.002 0.000 0.224 8 G HA3 0.059 4.020 3.960 0.002 0.000 0.224 8 G C 0.708 175.549 174.900 -0.099 0.000 0.990 8 G CA 0.150 45.219 45.100 -0.051 0.000 0.639 8 G HN 1.617 nan 8.290 nan 0.000 0.514 9 G N -0.160 108.584 108.800 -0.092 0.000 2.594 9 G HA2 0.724 4.685 3.960 0.002 0.000 0.243 9 G HA3 0.724 4.685 3.960 0.002 0.000 0.243 9 G C 0.572 175.411 174.900 -0.101 0.000 1.229 9 G CA 0.905 45.936 45.100 -0.115 0.000 0.843 9 G HN 1.665 nan 8.290 nan 0.000 0.578 10 G N -0.927 107.812 108.800 -0.100 0.000 2.325 10 G HA2 0.473 4.434 3.960 0.002 0.000 0.295 10 G HA3 0.473 4.434 3.960 0.002 0.000 0.295 10 G C -1.723 173.139 174.900 -0.063 0.000 1.274 10 G CA -0.693 44.355 45.100 -0.087 0.000 0.857 10 G HN 1.132 nan 8.290 nan 0.000 0.499 11 L N 0.863 122.062 121.223 -0.039 0.000 2.281 11 L HA 0.758 5.099 4.340 0.002 0.000 0.285 11 L C -0.365 176.513 176.870 0.014 0.000 1.074 11 L CA -0.450 54.398 54.840 0.014 0.000 0.817 11 L CB 1.057 43.156 42.059 0.067 0.000 1.168 11 L HN 0.459 nan 8.230 nan 0.000 0.434 12 V N 4.856 124.782 119.914 0.020 0.000 2.789 12 V HA 0.499 4.620 4.120 0.002 0.000 0.311 12 V C -0.152 175.963 176.094 0.034 0.000 1.073 12 V CA -1.103 61.201 62.300 0.006 0.000 0.921 12 V CB 1.981 33.785 31.823 -0.032 0.000 1.009 12 V HN 0.681 nan 8.190 nan 0.000 0.426 13 K N 2.842 123.259 120.400 0.027 0.000 2.107 13 K HA 0.441 4.763 4.320 0.002 0.000 0.251 13 K C -2.621 173.995 176.600 0.027 0.000 1.012 13 K CA -1.634 54.674 56.287 0.034 0.000 0.920 13 K CB 0.452 32.966 32.500 0.023 0.000 1.033 13 K HN 0.357 nan 8.250 nan 0.000 0.478 14 P HA -0.109 nan 4.420 nan 0.000 0.264 14 P C 0.596 177.908 177.300 0.019 0.000 1.183 14 P CA 1.148 64.265 63.100 0.029 0.000 0.763 14 P CB 0.354 32.069 31.700 0.026 0.000 0.807 15 G N 1.827 110.639 108.800 0.021 0.000 2.245 15 G HA2 -0.221 3.740 3.960 0.002 0.000 0.264 15 G HA3 -0.221 3.740 3.960 0.002 0.000 0.264 15 G C 0.754 175.656 174.900 0.004 0.000 0.985 15 G CA 0.096 45.203 45.100 0.013 0.000 0.625 15 G HN 0.889 nan 8.290 nan 0.000 0.536 16 G N -0.458 108.342 108.800 0.001 0.000 2.631 16 G HA2 0.534 4.496 3.960 0.002 0.000 0.271 16 G HA3 0.534 4.496 3.960 0.002 0.000 0.271 16 G C 0.126 175.008 174.900 -0.030 0.000 1.302 16 G CA 0.877 45.969 45.100 -0.015 0.000 1.002 16 G HN 0.991 nan 8.290 nan 0.000 0.519 17 S N -1.569 114.099 115.700 -0.053 0.000 2.599 17 S HA 0.718 5.189 4.470 0.002 0.000 0.294 17 S C -1.283 173.245 174.600 -0.120 0.000 1.094 17 S CA -0.399 57.749 58.200 -0.086 0.000 0.931 17 S CB 1.874 65.027 63.200 -0.079 0.000 1.093 17 S HN 0.732 nan 8.310 nan 0.000 0.488 18 L N 1.830 122.945 121.223 -0.180 0.000 2.592 18 L HA 0.556 4.897 4.340 0.002 0.000 0.258 18 L C -1.583 175.125 176.870 -0.270 0.000 0.926 18 L CA -0.264 54.451 54.840 -0.208 0.000 0.885 18 L CB 1.801 43.721 42.059 -0.231 0.000 1.380 18 L HN 0.648 nan 8.230 nan 0.000 0.415 19 K N 4.526 124.794 120.400 -0.221 0.000 2.323 19 K HA 0.760 5.081 4.320 0.002 0.000 0.259 19 K C -1.583 174.907 176.600 -0.183 0.000 0.947 19 K CA -0.578 55.580 56.287 -0.215 0.000 0.819 19 K CB 1.097 33.499 32.500 -0.163 0.000 1.109 19 K HN 0.712 nan 8.250 nan 0.000 0.429 20 L N 1.818 122.902 121.223 -0.233 0.000 2.334 20 L HA 0.523 4.864 4.340 0.002 0.000 0.272 20 L C -0.249 176.709 176.870 0.146 0.000 1.020 20 L CA -0.863 53.880 54.840 -0.163 0.000 0.812 20 L CB 2.091 43.849 42.059 -0.502 0.000 1.264 20 L HN 0.607 nan 8.230 nan 0.000 0.439 21 S N -0.123 115.728 115.700 0.251 0.000 2.599 21 S HA 0.538 5.009 4.470 0.002 0.000 0.287 21 S C -1.406 173.345 174.600 0.252 0.000 1.105 21 S CA -0.567 57.798 58.200 0.276 0.000 0.899 21 S CB 2.158 65.469 63.200 0.186 0.000 1.100 21 S HN 0.686 nan 8.310 nan 0.000 0.482 22 c N 2.831 121.457 118.600 0.043 0.000 2.571 22 c HA 0.765 5.336 4.570 0.002 0.000 0.343 22 c C -0.072 173.887 174.090 -0.218 0.000 1.082 22 c CA -0.442 55.839 56.329 -0.080 0.000 1.339 22 c CB -1.050 41.300 42.510 -0.266 0.000 1.893 22 c HN 0.973 nan 8.230 nan 0.000 0.445 23 A N 4.787 127.502 122.820 -0.176 0.000 2.302 23 A HA 0.725 5.046 4.320 0.002 0.000 0.295 23 A C 0.482 177.926 177.584 -0.233 0.000 1.235 23 A CA 0.281 52.174 52.037 -0.240 0.000 0.876 23 A CB 0.315 19.224 19.000 -0.151 0.000 1.133 23 A HN 1.688 nan 8.150 nan 0.000 0.533 24 A N 2.800 125.380 122.820 -0.400 0.000 2.293 24 A HA 0.816 5.137 4.320 0.002 0.000 0.302 24 A C 0.389 177.818 177.584 -0.258 0.000 1.119 24 A CA 0.206 52.071 52.037 -0.286 0.000 0.823 24 A CB 0.445 19.134 19.000 -0.518 0.000 1.097 24 A HN 2.102 nan 8.150 nan 0.000 0.491 25 S N -0.454 115.196 115.700 -0.083 0.000 2.543 25 S HA 0.639 5.110 4.470 0.002 0.000 0.274 25 S C 0.200 174.852 174.600 0.086 0.000 1.149 25 S CA 0.194 58.354 58.200 -0.067 0.000 0.866 25 S CB 0.987 64.161 63.200 -0.044 0.000 1.111 25 S HN 2.649 nan 8.310 nan 0.000 0.457 26 G N 0.587 109.421 108.800 0.056 0.000 2.176 26 G HA2 -0.020 3.941 3.960 0.002 0.000 0.232 26 G HA3 -0.020 3.941 3.960 0.002 0.000 0.232 26 G C -0.243 174.810 174.900 0.256 0.000 0.986 26 G CA 0.529 45.714 45.100 0.140 0.000 0.643 26 G HN 2.087 nan 8.290 nan 0.000 0.522 27 F N -2.027 117.921 119.950 -0.002 0.000 2.741 27 F HA 0.724 5.253 4.527 0.002 0.000 0.313 27 F C -0.109 175.743 175.800 0.087 0.000 1.153 27 F CA -0.942 57.069 58.000 0.018 0.000 0.931 27 F CB 0.536 39.485 39.000 -0.085 0.000 1.335 27 F HN -0.025 nan 8.300 nan 0.000 0.460 28 T N 3.503 118.146 114.554 0.148 0.000 3.474 28 T HA 0.068 4.419 4.350 0.002 0.000 0.270 28 T C 0.898 175.643 174.700 0.074 0.000 1.079 28 T CA 0.058 62.206 62.100 0.081 0.000 1.110 28 T CB -0.892 68.083 68.868 0.178 0.000 1.087 28 T HN 0.568 nan 8.240 nan 0.000 0.784 29 F N 3.465 123.109 119.950 -0.509 0.000 2.063 29 F HA -0.307 4.221 4.527 0.001 0.000 0.297 29 F C 2.476 178.280 175.800 0.006 0.000 1.099 29 F CA 2.357 60.105 58.000 -0.421 0.000 1.220 29 F CB -0.716 38.015 39.000 -0.448 0.000 0.972 29 F HN 0.543 nan 8.300 nan 0.000 0.487 30 S N -0.659 115.023 115.700 -0.030 0.000 2.440 30 S HA -0.264 4.207 4.470 0.002 0.000 0.240 30 S C 1.588 176.154 174.600 -0.057 0.000 1.014 30 S CA 1.624 59.771 58.200 -0.088 0.000 0.980 30 S CB -1.135 62.069 63.200 0.007 0.000 0.775 30 S HN 0.686 nan 8.310 nan 0.000 0.499 31 N N -0.458 118.270 118.700 0.047 0.000 2.424 31 N HA 0.126 4.867 4.740 0.002 0.000 0.178 31 N C -0.657 174.803 175.510 -0.083 0.000 1.060 31 N CA 0.249 53.291 53.050 -0.014 0.000 0.901 31 N CB 0.118 38.586 38.487 -0.031 0.000 0.979 31 N HN 0.384 nan 8.380 nan 0.000 0.451 32 Y N 0.765 121.065 120.300 -0.001 0.000 2.387 32 Y HA 0.508 5.059 4.550 0.001 0.000 0.330 32 Y C 0.304 176.174 175.900 -0.050 0.000 1.133 32 Y CA -1.304 56.814 58.100 0.030 0.000 1.152 32 Y CB 0.996 39.545 38.460 0.148 0.000 1.215 32 Y HN -0.147 nan 8.280 nan 0.000 0.466 33 A N 4.091 127.012 122.820 0.167 0.000 2.371 33 A HA 0.687 5.008 4.320 0.002 0.000 0.257 33 A C -0.398 177.242 177.584 0.093 0.000 1.089 33 A CA -0.394 51.706 52.037 0.104 0.000 0.794 33 A CB 0.230 19.306 19.000 0.128 0.000 1.029 33 A HN 0.664 nan 8.150 nan 0.000 0.488 34 M N 0.682 120.321 119.600 0.066 0.000 2.644 34 M HA 0.597 5.078 4.480 0.002 0.000 0.304 34 M C -0.462 175.885 176.300 0.079 0.000 1.215 34 M CA -0.309 55.018 55.300 0.045 0.000 0.871 34 M CB 1.800 34.404 32.600 0.007 0.000 1.740 34 M HN 0.675 nan 8.290 nan 0.000 0.464 35 S N -0.281 115.415 115.700 -0.007 0.000 2.607 35 S HA 0.695 5.166 4.470 0.002 0.000 0.273 35 S C -2.071 172.423 174.600 -0.176 0.000 1.148 35 S CA -0.739 57.495 58.200 0.058 0.000 0.833 35 S CB 1.824 65.210 63.200 0.309 0.000 1.130 35 S HN 0.646 nan 8.310 nan 0.000 0.470 36 W N 1.185 122.480 121.300 -0.008 0.000 2.600 36 W HA 0.694 5.356 4.660 0.003 0.000 0.325 36 W C -1.113 175.377 176.519 -0.049 0.000 1.034 36 W CA -0.513 56.838 57.345 0.009 0.000 1.226 36 W CB 1.554 31.064 29.460 0.084 0.000 1.379 36 W HN 0.347 nan 8.180 nan 0.000 0.466 37 V N 4.518 124.580 119.914 0.246 0.000 2.588 37 V HA 0.556 4.678 4.120 0.002 0.000 0.304 37 V C -0.254 176.007 176.094 0.277 0.000 1.042 37 V CA -1.229 61.188 62.300 0.194 0.000 0.877 37 V CB 1.743 33.608 31.823 0.071 0.000 0.996 37 V HN 0.583 nan 8.190 nan 0.000 0.425 38 R N 3.185 123.737 120.500 0.087 0.000 2.787 38 R HA 0.820 5.161 4.340 0.002 0.000 0.271 38 R C -0.712 175.601 176.300 0.021 0.000 0.993 38 R CA -0.869 55.129 56.100 -0.169 0.000 0.993 38 R CB 1.742 31.671 30.300 -0.619 0.000 1.155 38 R HN 0.626 nan 8.270 nan 0.000 0.486 39 Q N 1.636 121.423 119.800 -0.021 0.000 2.320 39 Q HA 0.223 4.564 4.340 0.002 0.000 0.268 39 Q C -0.874 175.124 176.000 -0.003 0.000 1.023 39 Q CA -0.665 55.182 55.803 0.074 0.000 0.744 39 Q CB 1.878 30.750 28.738 0.223 0.000 1.246 39 Q HN 0.873 nan 8.270 nan 0.000 0.462 40 T N 0.897 115.460 114.554 0.015 0.000 2.748 40 T HA 0.216 4.568 4.350 0.002 0.000 0.304 40 T C -1.808 172.912 174.700 0.034 0.000 1.041 40 T CA -1.048 61.063 62.100 0.020 0.000 1.033 40 T CB 0.371 69.261 68.868 0.036 0.000 0.995 40 T HN 0.440 nan 8.240 nan 0.000 0.536 41 P HA -0.004 nan 4.420 nan 0.000 0.220 41 P C 0.911 178.242 177.300 0.051 0.000 1.148 41 P CA 0.798 63.928 63.100 0.050 0.000 0.803 41 P CB -0.056 31.685 31.700 0.068 0.000 0.782 42 E N -0.477 119.753 120.200 0.049 0.000 2.516 42 E HA -0.049 4.302 4.350 0.002 0.000 0.199 42 E C 0.595 177.221 176.600 0.044 0.000 1.069 42 E CA 0.330 56.757 56.400 0.046 0.000 0.876 42 E CB -0.488 29.239 29.700 0.044 0.000 0.843 42 E HN -0.023 nan 8.360 nan 0.000 0.530 43 K N -0.432 119.996 120.400 0.046 0.000 3.446 43 K HA -0.231 4.091 4.320 0.002 0.000 0.312 43 K C -0.005 176.625 176.600 0.051 0.000 1.329 43 K CA 0.516 56.832 56.287 0.048 0.000 0.935 43 K CB -1.579 30.943 32.500 0.037 0.000 1.281 43 K HN 0.286 nan 8.250 nan 0.000 0.457 44 R N 1.141 121.674 120.500 0.054 0.000 2.390 44 R HA 0.346 4.687 4.340 0.002 0.000 0.291 44 R C -0.079 176.270 176.300 0.081 0.000 1.070 44 R CA -0.351 55.786 56.100 0.062 0.000 1.014 44 R CB 0.485 30.820 30.300 0.059 0.000 1.007 44 R HN 0.059 nan 8.270 nan 0.000 0.466 45 L N 4.250 125.532 121.223 0.098 0.000 2.289 45 L HA 0.344 4.686 4.340 0.002 0.000 0.285 45 L C -0.209 176.757 176.870 0.160 0.000 1.049 45 L CA -0.129 54.796 54.840 0.142 0.000 0.804 45 L CB 1.494 43.644 42.059 0.151 0.000 1.195 45 L HN 0.645 nan 8.230 nan 0.000 0.428 46 E N 2.533 122.836 120.200 0.171 0.000 2.246 46 E HA 0.123 4.475 4.350 0.002 0.000 0.266 46 E C -1.542 175.210 176.600 0.253 0.000 0.880 46 E CA -0.770 55.747 56.400 0.195 0.000 0.762 46 E CB 2.126 31.904 29.700 0.129 0.000 1.180 46 E HN 0.428 nan 8.360 nan 0.000 0.416 47 W N 4.456 125.837 121.300 0.136 0.000 2.253 47 W HA 0.148 4.809 4.660 0.002 0.000 0.322 47 W C -0.236 176.393 176.519 0.184 0.000 1.342 47 W CA 0.096 57.536 57.345 0.159 0.000 1.218 47 W CB 0.664 30.231 29.460 0.178 0.000 1.205 47 W HN 0.349 nan 8.180 nan 0.000 0.551 48 V N 6.076 125.704 119.914 -0.476 0.000 2.627 48 V HA 0.178 4.299 4.120 0.002 0.000 0.239 48 V C 0.015 175.574 176.094 -0.892 0.000 1.077 48 V CA 0.845 62.897 62.300 -0.412 0.000 1.103 48 V CB -0.007 31.858 31.823 0.069 0.000 0.802 48 V HN 0.487 nan 8.190 nan 0.000 0.482 49 V N -1.205 118.144 119.914 -0.942 0.000 3.225 49 V HA 0.686 4.807 4.120 0.002 0.000 0.293 49 V C -1.806 174.245 176.094 -0.071 0.000 1.405 49 V CA -0.148 61.764 62.300 -0.646 0.000 1.038 49 V CB 2.605 34.335 31.823 -0.155 0.000 1.123 49 V HN 0.262 nan 8.190 nan 0.000 0.447 50 S N 4.380 120.258 115.700 0.298 0.000 2.547 50 S HA 0.751 5.222 4.470 0.002 0.000 0.281 50 S C -0.824 173.963 174.600 0.311 0.000 1.118 50 S CA -0.330 58.135 58.200 0.442 0.000 0.947 50 S CB 1.632 65.222 63.200 0.649 0.000 1.053 50 S HN 0.883 nan 8.310 nan 0.000 0.482 51 I N 1.355 122.054 120.570 0.216 0.000 3.206 51 I HA 0.450 4.622 4.170 0.002 0.000 0.313 51 I C 1.057 177.257 176.117 0.139 0.000 1.103 51 I CA -0.606 60.787 61.300 0.155 0.000 0.985 51 I CB 2.122 40.183 38.000 0.102 0.000 1.240 51 I HN 0.760 nan 8.210 nan 0.000 0.464 52 S N 1.292 117.007 115.700 0.025 0.000 2.421 52 S HA 0.047 4.518 4.470 0.002 0.000 0.224 52 S C 1.659 176.251 174.600 -0.013 0.000 1.035 52 S CA 0.514 58.698 58.200 -0.025 0.000 0.953 52 S CB -0.347 62.828 63.200 -0.041 0.000 0.810 52 S HN 0.869 nan 8.310 nan 0.000 0.497 53 G N 1.322 110.125 108.800 0.006 0.000 2.586 53 G HA2 0.400 4.361 3.960 0.002 0.000 0.215 53 G HA3 0.400 4.361 3.960 0.002 0.000 0.215 53 G C 0.909 175.819 174.900 0.017 0.000 1.128 53 G CA 0.248 45.354 45.100 0.009 0.000 0.774 53 G HN 1.274 nan 8.290 nan 0.000 0.543 57 I N 2.181 122.527 120.570 -0.374 0.000 2.608 57 I HA 0.593 4.764 4.170 0.002 0.000 0.295 57 I C -1.661 174.020 176.117 -0.725 0.000 1.049 57 I CA -0.773 60.298 61.300 -0.382 0.000 1.063 57 I CB 1.814 39.641 38.000 -0.288 0.000 1.248 57 I HN 0.601 nan 8.210 nan 0.000 0.424 58 Y N 4.194 124.447 120.300 -0.078 0.000 2.354 58 Y HA 0.539 5.090 4.550 0.002 0.000 0.330 58 Y C -0.920 175.023 175.900 0.072 0.000 1.011 58 Y CA -0.840 57.335 58.100 0.126 0.000 1.099 58 Y CB 1.307 39.950 38.460 0.306 0.000 1.179 58 Y HN 0.298 nan 8.280 nan 0.000 0.442 59 Y N 1.986 122.488 120.300 0.336 0.000 2.496 59 Y HA 0.521 5.073 4.550 0.002 0.000 0.331 59 Y C -0.342 175.659 175.900 0.169 0.000 1.140 59 Y CA -1.298 56.857 58.100 0.093 0.000 1.166 59 Y CB 1.349 39.832 38.460 0.038 0.000 1.249 59 Y HN 0.518 nan 8.280 nan 0.000 0.479 60 L N 2.536 123.823 121.223 0.107 0.000 2.360 60 L HA 0.175 4.516 4.340 0.002 0.000 0.276 60 L C 0.865 177.826 176.870 0.152 0.000 1.121 60 L CA 0.105 55.085 54.840 0.234 0.000 0.845 60 L CB 0.196 42.301 42.059 0.077 0.000 1.143 60 L HN 0.647 nan 8.230 nan 0.000 0.452 61 D N 1.416 121.923 120.400 0.177 0.000 2.191 61 D HA -0.260 4.382 4.640 0.002 0.000 0.190 61 D C 1.905 178.208 176.300 0.005 0.000 1.007 61 D CA 2.081 56.137 54.000 0.094 0.000 0.865 61 D CB 0.004 40.861 40.800 0.094 0.000 0.929 61 D HN 0.809 nan 8.370 nan 0.000 0.447 62 S N -0.402 115.289 115.700 -0.015 0.000 2.584 62 S HA -0.070 4.401 4.470 0.002 0.000 0.240 62 S C 1.691 176.162 174.600 -0.214 0.000 0.975 62 S CA 0.994 59.145 58.200 -0.081 0.000 0.949 62 S CB -0.153 63.016 63.200 -0.052 0.000 0.761 62 S HN 0.281 nan 8.310 nan 0.000 0.536 63 V N -3.469 116.270 119.914 -0.292 0.000 3.398 63 V HA 0.448 4.569 4.120 0.002 0.000 0.298 63 V C 0.254 176.090 176.094 -0.430 0.000 1.496 63 V CA -0.650 61.294 62.300 -0.594 0.000 1.044 63 V CB -0.561 30.596 31.823 -1.110 0.000 0.880 63 V HN 0.258 nan 8.190 nan 0.000 0.443 64 K N 1.658 121.908 120.400 -0.250 0.000 2.436 64 K HA 0.412 4.733 4.320 0.002 0.000 0.282 64 K C 1.333 177.788 176.600 -0.242 0.000 1.044 64 K CA 1.306 57.442 56.287 -0.252 0.000 1.028 64 K CB 0.096 32.562 32.500 -0.057 0.000 0.919 64 K HN 0.881 nan 8.250 nan 0.000 0.474 65 G N 4.019 112.632 108.800 -0.311 0.000 2.217 65 G HA2 -0.282 3.680 3.960 0.002 0.000 0.246 65 G HA3 -0.282 3.680 3.960 0.002 0.000 0.246 65 G C 0.864 175.680 174.900 -0.141 0.000 0.990 65 G CA 0.341 45.330 45.100 -0.185 0.000 0.627 65 G HN 0.706 nan 8.290 nan 0.000 0.522 66 R N -1.280 119.128 120.500 -0.154 0.000 2.164 66 R HA 0.376 4.717 4.340 0.002 0.000 0.198 66 R C 0.340 176.758 176.300 0.197 0.000 1.028 66 R CA 0.267 56.360 56.100 -0.011 0.000 1.083 66 R CB 0.272 30.543 30.300 -0.049 0.000 1.026 66 R HN 0.251 nan 8.270 nan 0.000 0.514 67 F N 1.224 121.036 119.950 -0.231 0.000 2.397 67 F HA 0.381 4.909 4.527 0.002 0.000 0.331 67 F C 0.235 175.908 175.800 -0.211 0.000 1.090 67 F CA -0.982 56.907 58.000 -0.184 0.000 1.065 67 F CB 1.812 40.752 39.000 -0.101 0.000 1.184 67 F HN -0.275 nan 8.300 nan 0.000 0.499 68 T N 2.377 117.003 114.554 0.120 0.000 2.890 68 T HA 0.381 4.732 4.350 0.002 0.000 0.295 68 T C -0.805 174.041 174.700 0.244 0.000 0.993 68 T CA -0.455 61.753 62.100 0.180 0.000 0.979 68 T CB 1.611 70.522 68.868 0.072 0.000 0.967 68 T HN 0.420 nan 8.240 nan 0.000 0.441 69 V N 3.823 123.981 119.914 0.406 0.000 2.743 69 V HA 0.910 5.031 4.120 0.002 0.000 0.301 69 V C -0.239 176.018 176.094 0.272 0.000 1.057 69 V CA 0.085 62.576 62.300 0.318 0.000 1.006 69 V CB 1.577 33.572 31.823 0.288 0.000 1.024 69 V HN 1.127 nan 8.190 nan 0.000 0.473 70 S N 5.928 121.816 115.700 0.312 0.000 2.611 70 S HA 0.766 5.237 4.470 0.002 0.000 0.268 70 S C -1.125 173.678 174.600 0.338 0.000 1.156 70 S CA -1.094 57.277 58.200 0.285 0.000 0.817 70 S CB 1.935 65.290 63.200 0.257 0.000 1.122 70 S HN 1.169 nan 8.310 nan 0.000 0.466 71 R N 0.210 120.881 120.500 0.285 0.000 2.668 71 R HA 0.650 4.991 4.340 0.002 0.000 0.272 71 R C -2.125 174.335 176.300 0.267 0.000 1.019 71 R CA -0.720 55.549 56.100 0.282 0.000 0.894 71 R CB 1.578 32.017 30.300 0.231 0.000 1.228 71 R HN 0.579 nan 8.270 nan 0.000 0.460 72 D N 1.892 122.446 120.400 0.258 0.000 2.479 72 D HA 0.160 4.801 4.640 0.002 0.000 0.247 72 D C -0.357 176.074 176.300 0.219 0.000 1.119 72 D CA -0.435 53.689 54.000 0.206 0.000 0.922 72 D CB 0.744 41.654 40.800 0.184 0.000 1.014 72 D HN 0.514 nan 8.370 nan 0.000 0.510 73 N N 1.641 120.474 118.700 0.222 0.000 2.609 73 N HA -0.067 4.674 4.740 0.002 0.000 0.190 73 N C 1.011 176.609 175.510 0.147 0.000 1.157 73 N CA 0.251 53.442 53.050 0.235 0.000 0.918 73 N CB 0.620 39.177 38.487 0.116 0.000 0.978 73 N HN 0.472 nan 8.380 nan 0.000 0.448 74 A N 0.697 123.576 122.820 0.098 0.000 1.909 74 A HA 0.122 4.443 4.320 0.002 0.000 0.209 74 A C 2.018 179.611 177.584 0.015 0.000 1.247 74 A CA 0.261 52.329 52.037 0.051 0.000 0.660 74 A CB 0.091 19.119 19.000 0.046 0.000 0.910 74 A HN 0.101 nan 8.150 nan 0.000 0.465 75 R N 0.016 120.516 120.500 -0.000 0.000 2.310 75 R HA 0.136 4.478 4.340 0.002 0.000 0.202 75 R C -0.547 175.645 176.300 -0.179 0.000 0.933 75 R CA 0.397 56.461 56.100 -0.061 0.000 1.054 75 R CB -0.371 29.909 30.300 -0.034 0.000 0.985 75 R HN 0.661 nan 8.270 nan 0.000 0.489 76 N N 0.948 119.524 118.700 -0.207 0.000 2.708 76 N HA -0.181 4.560 4.740 0.002 0.000 0.255 76 N C -1.233 173.669 175.510 -1.013 0.000 1.046 76 N CA 0.184 52.848 53.050 -0.644 0.000 0.715 76 N CB -0.732 37.440 38.487 -0.524 0.000 0.895 76 N HN 0.226 nan 8.380 nan 0.000 0.545 77 I N 0.769 120.888 120.570 -0.751 0.000 2.647 77 I HA 0.436 4.607 4.170 0.002 0.000 0.295 77 I C -0.662 175.178 176.117 -0.461 0.000 1.078 77 I CA -0.937 59.969 61.300 -0.656 0.000 1.048 77 I CB 1.993 39.653 38.000 -0.568 0.000 1.239 77 I HN -0.018 nan 8.210 nan 0.000 0.421 78 L N 6.400 127.416 121.223 -0.346 0.000 2.329 78 L HA 0.601 4.942 4.340 0.002 0.000 0.279 78 L C -1.600 175.264 176.870 -0.009 0.000 1.014 78 L CA -0.030 54.800 54.840 -0.016 0.000 0.814 78 L CB 1.122 43.221 42.059 0.065 0.000 1.257 78 L HN 0.315 nan 8.230 nan 0.000 0.424 79 Y N 4.553 125.087 120.300 0.390 0.000 2.549 79 Y HA 0.744 5.295 4.550 0.002 0.000 0.339 79 Y C -0.822 175.272 175.900 0.323 0.000 1.053 79 Y CA -0.937 57.364 58.100 0.334 0.000 1.105 79 Y CB 1.943 40.490 38.460 0.146 0.000 1.258 79 Y HN 0.532 nan 8.280 nan 0.000 0.478 80 L N 2.553 123.837 121.223 0.102 0.000 2.504 80 L HA 0.458 4.799 4.340 0.002 0.000 0.265 80 L C -1.140 175.512 176.870 -0.364 0.000 0.975 80 L CA -0.556 54.082 54.840 -0.337 0.000 0.864 80 L CB 1.368 42.681 42.059 -1.245 0.000 1.212 80 L HN 0.680 nan 8.230 nan 0.000 0.416 81 Q N 4.224 123.890 119.800 -0.222 0.000 2.235 81 Q HA 0.862 5.203 4.340 0.002 0.000 0.250 81 Q C -1.798 173.993 176.000 -0.350 0.000 0.909 81 Q CA -0.004 55.654 55.803 -0.243 0.000 0.910 81 Q CB 1.330 29.991 28.738 -0.127 0.000 1.223 81 Q HN 0.732 nan 8.270 nan 0.000 0.432 82 L N 3.009 124.276 121.223 0.074 0.000 2.643 82 L HA 0.527 4.868 4.340 0.002 0.000 0.257 82 L C -0.876 176.040 176.870 0.078 0.000 0.922 82 L CA -0.636 54.265 54.840 0.101 0.000 0.909 82 L CB 2.300 44.391 42.059 0.053 0.000 1.424 82 L HN 0.665 nan 8.230 nan 0.000 0.422 83 R N 0.220 120.776 120.500 0.094 0.000 2.902 83 R HA 0.530 4.871 4.340 0.002 0.000 0.258 83 R C 0.690 177.039 176.300 0.082 0.000 1.071 83 R CA -0.714 55.427 56.100 0.069 0.000 1.024 83 R CB 1.826 32.156 30.300 0.050 0.000 1.184 83 R HN 0.571 nan 8.270 nan 0.000 0.492 84 S N 1.453 117.195 115.700 0.069 0.000 2.374 84 S HA -0.169 4.303 4.470 0.002 0.000 0.227 84 S C 1.312 175.963 174.600 0.086 0.000 1.037 84 S CA 1.706 59.953 58.200 0.078 0.000 1.024 84 S CB -0.141 63.098 63.200 0.064 0.000 0.861 84 S HN 0.669 nan 8.310 nan 0.000 0.456 85 E N 1.361 121.606 120.200 0.075 0.000 2.516 85 E HA -0.086 4.266 4.350 0.002 0.000 0.199 85 E C 0.255 176.916 176.600 0.102 0.000 1.069 85 E CA 0.568 57.013 56.400 0.074 0.000 0.876 85 E CB -0.377 29.354 29.700 0.052 0.000 0.843 85 E HN 0.469 nan 8.360 nan 0.000 0.530 86 D N 1.371 121.857 120.400 0.144 0.000 2.340 86 D HA 0.004 4.646 4.640 0.002 0.000 0.220 86 D C -0.104 176.356 176.300 0.267 0.000 1.039 86 D CA 0.313 54.462 54.000 0.249 0.000 0.866 86 D CB 0.156 41.147 40.800 0.319 0.000 0.913 86 D HN 0.025 nan 8.370 nan 0.000 0.523 87 T N 1.539 116.195 114.554 0.171 0.000 2.829 87 T HA 0.419 4.771 4.350 0.002 0.000 0.293 87 T C 0.224 174.996 174.700 0.119 0.000 0.970 87 T CA 0.085 62.275 62.100 0.150 0.000 1.168 87 T CB 0.831 69.767 68.868 0.114 0.000 0.911 87 T HN 0.163 nan 8.240 nan 0.000 0.535 88 A N 3.903 126.804 122.820 0.134 0.000 2.452 88 A HA 0.613 4.935 4.320 0.002 0.000 0.294 88 A C -1.267 176.306 177.584 -0.017 0.000 1.010 88 A CA -0.993 51.036 52.037 -0.012 0.000 0.613 88 A CB 0.777 19.654 19.000 -0.204 0.000 1.363 88 A HN 0.653 nan 8.150 nan 0.000 0.463 89 M N 1.154 120.664 119.600 -0.149 0.000 2.120 89 M HA 0.627 5.108 4.480 0.002 0.000 0.354 89 M C -1.809 174.256 176.300 -0.391 0.000 1.287 89 M CA -0.194 54.958 55.300 -0.247 0.000 1.103 89 M CB -0.360 32.018 32.600 -0.370 0.000 1.623 89 M HN 0.446 nan 8.290 nan 0.000 0.471 90 Y N 5.454 125.601 120.300 -0.254 0.000 2.341 90 Y HA 0.495 5.047 4.550 0.002 0.000 0.340 90 Y C -0.975 174.940 175.900 0.024 0.000 0.997 90 Y CA -0.024 58.049 58.100 -0.044 0.000 1.149 90 Y CB 0.505 38.954 38.460 -0.018 0.000 1.171 90 Y HN 0.531 nan 8.280 nan 0.000 0.494 91 F N 2.038 122.234 119.950 0.411 0.000 2.450 91 F HA 0.480 5.009 4.527 0.002 0.000 0.332 91 F C 0.093 176.003 175.800 0.184 0.000 1.093 91 F CA -1.158 57.038 58.000 0.327 0.000 1.003 91 F CB 1.117 40.349 39.000 0.388 0.000 1.151 91 F HN 0.390 nan 8.300 nan 0.000 0.474 92 c N 3.158 121.827 118.600 0.117 0.000 2.341 92 c HA 0.941 5.512 4.570 0.002 0.000 0.338 92 c C -0.345 173.561 174.090 -0.307 0.000 1.257 92 c CA -0.211 55.850 56.329 -0.446 0.000 1.883 92 c CB -0.708 41.475 42.510 -0.544 0.000 2.334 92 c HN 0.938 nan 8.230 nan 0.000 0.524 93 A N 5.793 128.331 122.820 -0.470 0.000 2.515 93 A HA 0.810 5.132 4.320 0.002 0.000 0.298 93 A C -0.866 176.541 177.584 -0.295 0.000 1.059 93 A CA -0.668 51.019 52.037 -0.582 0.000 0.698 93 A CB 1.086 19.280 19.000 -1.344 0.000 1.289 93 A HN 0.991 nan 8.150 nan 0.000 0.404 94 R N 1.346 121.712 120.500 -0.222 0.000 2.428 94 R HA 0.643 4.985 4.340 0.002 0.000 0.294 94 R C -1.457 174.830 176.300 -0.021 0.000 1.000 94 R CA -0.312 55.719 56.100 -0.114 0.000 0.960 94 R CB 1.203 31.321 30.300 -0.304 0.000 1.076 94 R HN 0.473 nan 8.270 nan 0.000 0.475 95 V N 3.015 122.947 119.914 0.030 0.000 2.398 95 V HA 0.289 4.411 4.120 0.002 0.000 0.286 95 V C -0.368 175.712 176.094 -0.023 0.000 1.026 95 V CA -0.419 61.839 62.300 -0.070 0.000 0.868 95 V CB 1.686 33.425 31.823 -0.139 0.000 0.982 95 V HN 0.777 nan 8.190 nan 0.000 0.443 96 S N 3.915 119.552 115.700 -0.104 0.000 2.454 96 S HA 0.554 5.025 4.470 0.002 0.000 0.306 96 S C -0.567 173.914 174.600 -0.199 0.000 1.100 96 S CA -0.576 57.623 58.200 -0.002 0.000 1.087 96 S CB 0.498 63.749 63.200 0.085 0.000 1.019 96 S HN 0.718 nan 8.310 nan 0.000 0.480 97 H N 1.293 120.328 119.070 -0.058 0.000 2.483 97 H HA 0.498 5.055 4.556 0.002 0.000 0.338 97 H C -0.244 175.041 175.328 -0.072 0.000 1.152 97 H CA 0.080 56.075 56.048 -0.088 0.000 1.264 97 H CB 1.032 30.725 29.762 -0.115 0.000 1.510 97 H HN 0.770 nan 8.280 nan 0.000 0.530 98 Y N -1.330 119.014 120.300 0.072 0.000 2.379 98 Y HA 0.336 4.888 4.550 0.002 0.000 0.342 98 Y C 0.310 176.216 175.900 0.010 0.000 1.126 98 Y CA -0.683 57.430 58.100 0.022 0.000 1.310 98 Y CB -0.334 38.128 38.460 0.003 0.000 1.115 98 Y HN 0.833 nan 8.280 nan 0.000 0.505 99 D N 2.118 122.516 120.400 -0.003 0.000 2.663 99 D HA 0.420 5.061 4.640 0.002 0.000 0.243 99 D C -0.248 176.042 176.300 -0.016 0.000 1.218 99 D CA -0.237 53.753 54.000 -0.016 0.000 0.846 99 D CB -0.742 40.039 40.800 -0.033 0.000 1.014 99 D HN 0.481 nan 8.370 nan 0.000 0.476 100 F N 1.775 121.672 119.950 -0.087 0.000 2.487 100 F HA 0.221 4.749 4.527 0.002 0.000 0.364 100 F C 1.397 177.167 175.800 -0.049 0.000 1.126 100 F CA -1.038 56.861 58.000 -0.169 0.000 1.135 100 F CB 1.067 39.890 39.000 -0.295 0.000 1.127 100 F HN 0.275 nan 8.300 nan 0.000 0.559 101 D N 0.849 121.285 120.400 0.061 0.000 2.379 101 D HA 0.098 4.739 4.640 0.002 0.000 0.208 101 D C -0.119 176.211 176.300 0.049 0.000 1.065 101 D CA 0.471 54.504 54.000 0.055 0.000 0.848 101 D CB 0.188 40.977 40.800 -0.019 0.000 0.949 101 D HN 0.164 nan 8.370 nan 0.000 0.509 102 V N 0.215 120.125 119.914 -0.007 0.000 2.808 102 V HA 0.488 4.609 4.120 0.002 0.000 0.308 102 V C -1.572 174.528 176.094 0.010 0.000 1.099 102 V CA -0.931 61.375 62.300 0.010 0.000 0.920 102 V CB 1.930 33.653 31.823 -0.167 0.000 1.014 102 V HN 0.029 nan 8.190 nan 0.000 0.425 103 W N 1.555 122.788 121.300 -0.111 0.000 2.936 103 W HA 0.785 5.446 4.660 0.002 0.000 0.338 103 W C 0.494 176.981 176.519 -0.055 0.000 1.121 103 W CA -0.495 56.778 57.345 -0.119 0.000 1.209 103 W CB 1.988 31.311 29.460 -0.228 0.000 1.420 103 W HN 0.816 nan 8.180 nan 0.000 0.516 104 G N 0.239 109.195 108.800 0.261 0.000 2.543 104 G HA2 0.490 4.452 3.960 0.002 0.000 0.290 104 G HA3 0.490 4.452 3.960 0.002 0.000 0.290 104 G C 0.607 175.703 174.900 0.327 0.000 1.310 104 G CA -0.171 45.058 45.100 0.216 0.000 1.025 104 G HN 0.703 nan 8.290 nan 0.000 0.502 105 A N -1.538 121.434 122.820 0.254 0.000 2.119 105 A HA 0.495 4.817 4.320 0.002 0.000 0.217 105 A C 1.553 179.350 177.584 0.355 0.000 1.153 105 A CA 1.652 53.855 52.037 0.277 0.000 0.692 105 A CB -0.986 18.098 19.000 0.141 0.000 0.799 105 A HN 2.565 nan 8.150 nan 0.000 0.458 106 G N -2.632 106.336 108.800 0.280 0.000 2.707 106 G HA2 0.224 4.186 3.960 0.002 0.000 0.686 106 G HA3 0.224 4.186 3.960 0.002 0.000 0.686 106 G C -0.290 174.590 174.900 -0.033 0.000 1.315 106 G CA -0.104 44.957 45.100 -0.065 0.000 0.832 106 G HN 1.244 nan 8.290 nan 0.000 0.573 107 T N -1.026 113.499 114.554 -0.050 0.000 2.971 107 T HA 0.652 5.003 4.350 0.002 0.000 0.304 107 T C 0.081 174.766 174.700 -0.025 0.000 1.038 107 T CA 0.746 62.839 62.100 -0.011 0.000 1.007 107 T CB 1.489 70.379 68.868 0.036 0.000 1.055 107 T HN 1.783 nan 8.240 nan 0.000 0.451 108 S N 3.155 118.828 115.700 -0.044 0.000 2.523 108 S HA 0.642 5.113 4.470 0.002 0.000 0.275 108 S C -0.583 174.004 174.600 -0.022 0.000 1.281 108 S CA -0.412 57.768 58.200 -0.033 0.000 1.050 108 S CB 0.189 63.352 63.200 -0.062 0.000 0.937 108 S HN 0.610 nan 8.310 nan 0.000 0.492 109 V N 5.055 124.990 119.914 0.035 0.000 2.525 109 V HA 0.455 4.577 4.120 0.002 0.000 0.299 109 V C -0.281 175.840 176.094 0.045 0.000 1.034 109 V CA -0.660 61.645 62.300 0.008 0.000 0.863 109 V CB 2.047 33.849 31.823 -0.035 0.000 0.999 109 V HN 0.931 nan 8.190 nan 0.000 0.423 110 T N 4.307 118.869 114.554 0.014 0.000 2.809 110 T HA 0.489 4.840 4.350 0.002 0.000 0.284 110 T C -0.392 174.353 174.700 0.075 0.000 0.992 110 T CA -0.347 61.781 62.100 0.046 0.000 0.957 110 T CB 1.579 70.445 68.868 -0.002 0.000 0.942 110 T HN 0.315 nan 8.240 nan 0.000 0.439 111 V N 3.673 123.647 119.914 0.100 0.000 2.364 111 V HA 0.752 4.873 4.120 0.002 0.000 0.272 111 V C 0.175 176.345 176.094 0.127 0.000 1.036 111 V CA -0.165 62.193 62.300 0.097 0.000 0.880 111 V CB 1.051 32.928 31.823 0.090 0.000 0.991 111 V HN 0.938 nan 8.190 nan 0.000 0.460 112 S N 3.089 118.869 115.700 0.133 0.000 2.578 112 S HA 0.332 4.804 4.470 0.002 0.000 0.272 112 S C 0.633 175.289 174.600 0.093 0.000 1.145 112 S CA -0.060 58.223 58.200 0.139 0.000 0.835 112 S CB 2.124 65.477 63.200 0.255 0.000 1.104 112 S HN 0.513 nan 8.310 nan 0.000 0.458 113 S N 1.477 117.204 115.700 0.044 0.000 2.446 113 S HA 0.299 4.770 4.470 0.002 0.000 0.225 113 S C 1.109 175.702 174.600 -0.013 0.000 1.016 113 S CA 0.563 58.771 58.200 0.014 0.000 0.943 113 S CB -0.426 62.771 63.200 -0.005 0.000 0.786 113 S HN 1.067 nan 8.310 nan 0.000 0.508 114 A N 1.953 124.734 122.820 -0.064 0.000 2.547 114 A HA 0.471 4.792 4.320 0.002 0.000 0.233 114 A C 0.485 178.035 177.584 -0.058 0.000 1.067 114 A CA 0.242 52.166 52.037 -0.189 0.000 0.763 114 A CB -0.127 18.521 19.000 -0.587 0.000 1.007 114 A HN 0.460 nan 8.150 nan 0.000 0.506 115 K N 0.917 121.280 120.400 -0.062 0.000 2.106 115 K HA 0.637 4.958 4.320 0.002 0.000 0.246 115 K C 0.315 177.007 176.600 0.154 0.000 0.987 115 K CA 0.003 56.321 56.287 0.051 0.000 0.904 115 K CB 0.180 32.695 32.500 0.025 0.000 1.071 115 K HN 0.879 nan 8.250 nan 0.000 0.453 116 T N 1.759 116.437 114.554 0.206 0.000 2.932 116 T HA 0.393 4.744 4.350 0.002 0.000 0.312 116 T C -0.140 174.707 174.700 0.245 0.000 1.071 116 T CA 0.309 62.580 62.100 0.286 0.000 1.128 116 T CB 0.399 69.381 68.868 0.190 0.000 0.984 116 T HN 0.575 nan 8.240 nan 0.000 0.549 117 T N 4.713 119.461 114.554 0.324 0.000 3.293 117 T HA 0.370 4.721 4.350 0.002 0.000 0.320 117 T C -2.646 172.198 174.700 0.239 0.000 0.995 117 T CA -0.934 61.304 62.100 0.229 0.000 1.041 117 T CB 1.866 70.845 68.868 0.185 0.000 1.058 117 T HN 0.370 nan 8.240 nan 0.000 0.453 118 P HA 0.331 nan 4.420 nan 0.000 0.272 118 P C -2.791 174.528 177.300 0.032 0.000 1.240 118 P CA -1.283 61.898 63.100 0.135 0.000 0.791 118 P CB 0.079 31.843 31.700 0.108 0.000 0.978 119 P HA 0.222 nan 4.420 nan 0.000 0.285 119 P C -0.765 176.477 177.300 -0.098 0.000 1.280 119 P CA -0.525 62.547 63.100 -0.047 0.000 0.862 119 P CB 1.039 32.636 31.700 -0.173 0.000 1.153 120 S N 0.092 115.707 115.700 -0.142 0.000 2.462 120 S HA 0.417 4.889 4.470 0.002 0.000 0.294 120 S C -0.116 174.160 174.600 -0.540 0.000 1.144 120 S CA -0.576 57.416 58.200 -0.346 0.000 1.088 120 S CB 0.786 63.775 63.200 -0.352 0.000 1.009 120 S HN 0.204 nan 8.310 nan 0.000 0.484 121 V N 4.494 124.069 119.914 -0.565 0.000 2.378 121 V HA 0.430 4.551 4.120 0.002 0.000 0.288 121 V C -1.398 174.440 176.094 -0.427 0.000 1.016 121 V CA -0.655 61.393 62.300 -0.419 0.000 0.840 121 V CB 0.371 32.060 31.823 -0.224 0.000 0.994 121 V HN 0.781 nan 8.190 nan 0.000 0.431 122 Y N 6.100 126.417 120.300 0.028 0.000 2.446 122 Y HA 0.627 5.179 4.550 0.002 0.000 0.338 122 Y C -2.144 173.789 175.900 0.055 0.000 1.055 122 Y CA -3.203 54.921 58.100 0.040 0.000 1.101 122 Y CB 1.751 40.237 38.460 0.044 0.000 1.221 122 Y HN 0.396 nan 8.280 nan 0.000 0.460 123 P HA 0.321 nan 4.420 nan 0.000 0.279 123 P C -1.064 176.340 177.300 0.173 0.000 1.252 123 P CA -0.294 62.917 63.100 0.185 0.000 0.811 123 P CB 1.664 33.466 31.700 0.171 0.000 1.035 124 L N 1.440 122.758 121.223 0.158 0.000 2.401 124 L HA 0.587 4.928 4.340 0.002 0.000 0.263 124 L C 0.066 176.977 176.870 0.069 0.000 1.004 124 L CA -0.668 54.239 54.840 0.112 0.000 0.881 124 L CB 1.410 43.536 42.059 0.112 0.000 1.219 124 L HN 0.378 nan 8.230 nan 0.000 0.441 125 A N 4.524 127.396 122.820 0.086 0.000 2.330 125 A HA 0.913 5.234 4.320 0.002 0.000 0.327 125 A C -2.157 175.480 177.584 0.087 0.000 1.155 125 A CA -1.222 50.873 52.037 0.096 0.000 0.803 125 A CB 0.663 19.797 19.000 0.224 0.000 1.208 125 A HN 0.487 nan 8.150 nan 0.000 0.477 126 P HA 0.205 nan 4.420 nan 0.000 0.269 126 P C 0.602 177.960 177.300 0.097 0.000 1.211 126 P CA 0.182 63.326 63.100 0.072 0.000 0.781 126 P CB 0.346 32.090 31.700 0.072 0.000 0.877 134 S N -0.400 115.310 115.700 0.016 0.000 2.499 134 S HA 0.359 4.830 4.470 0.002 0.000 0.225 134 S C 0.515 175.121 174.600 0.011 0.000 1.050 134 S CA 0.372 58.580 58.200 0.013 0.000 0.928 134 S CB 0.476 63.680 63.200 0.007 0.000 0.803 134 S HN 0.109 nan 8.310 nan 0.000 0.506 135 M N 1.408 121.009 119.600 0.002 0.000 2.619 135 M HA 0.560 5.041 4.480 0.002 0.000 0.297 135 M C -1.269 175.018 176.300 -0.022 0.000 1.229 135 M CA -0.636 54.655 55.300 -0.015 0.000 0.860 135 M CB 1.646 34.226 32.600 -0.032 0.000 1.741 135 M HN -0.027 nan 8.290 nan 0.000 0.462 136 V N 1.144 121.023 119.914 -0.057 0.000 2.709 136 V HA 0.670 4.791 4.120 0.002 0.000 0.308 136 V C -0.913 175.057 176.094 -0.206 0.000 1.062 136 V CA -0.102 62.141 62.300 -0.095 0.000 0.901 136 V CB 2.376 34.169 31.823 -0.050 0.000 1.003 136 V HN 0.953 nan 8.190 nan 0.000 0.425 137 T N 8.020 122.453 114.554 -0.201 0.000 2.794 137 T HA 0.683 5.035 4.350 0.002 0.000 0.280 137 T C -0.409 174.104 174.700 -0.312 0.000 0.987 137 T CA -0.201 61.751 62.100 -0.247 0.000 0.993 137 T CB 0.963 69.745 68.868 -0.145 0.000 0.939 137 T HN 0.560 nan 8.240 nan 0.000 0.449 138 L N 1.489 122.462 121.223 -0.416 0.000 2.256 138 L HA 0.990 5.331 4.340 0.002 0.000 0.261 138 L C 0.512 177.226 176.870 -0.260 0.000 1.022 138 L CA -1.113 53.489 54.840 -0.396 0.000 0.828 138 L CB 2.199 43.897 42.059 -0.602 0.000 1.374 138 L HN 0.819 nan 8.230 nan 0.000 0.436 139 G N -0.832 107.956 108.800 -0.019 0.000 2.559 139 G HA2 0.534 4.495 3.960 0.002 0.000 0.291 139 G HA3 0.534 4.495 3.960 0.002 0.000 0.291 139 G C -2.296 172.838 174.900 0.391 0.000 1.424 139 G CA -0.343 44.894 45.100 0.229 0.000 0.786 139 G HN 0.580 nan 8.290 nan 0.000 0.485 140 c N -0.199 118.642 118.600 0.403 0.000 2.498 140 c HA 0.717 5.288 4.570 0.002 0.000 0.316 140 c C -0.530 173.664 174.090 0.174 0.000 1.209 140 c CA -0.589 55.870 56.329 0.216 0.000 1.518 140 c CB 0.914 43.432 42.510 0.012 0.000 2.147 140 c HN 0.766 nan 8.230 nan 0.000 0.483 141 L N 4.748 126.064 121.223 0.155 0.000 2.272 141 L HA 0.708 5.049 4.340 0.002 0.000 0.289 141 L C -0.655 176.269 176.870 0.090 0.000 1.032 141 L CA 0.171 55.110 54.840 0.164 0.000 0.810 141 L CB 1.207 43.409 42.059 0.239 0.000 1.205 141 L HN 0.497 nan 8.230 nan 0.000 0.422 142 V N 5.699 125.669 119.914 0.093 0.000 2.326 142 V HA 0.552 4.673 4.120 0.002 0.000 0.281 142 V C -0.345 175.859 176.094 0.183 0.000 1.015 142 V CA -0.613 61.718 62.300 0.052 0.000 0.823 142 V CB 0.985 32.813 31.823 0.007 0.000 1.009 142 V HN 0.850 nan 8.190 nan 0.000 0.436 143 K N 2.334 122.817 120.400 0.137 0.000 2.443 143 K HA 0.866 5.187 4.320 0.002 0.000 0.251 143 K C 0.374 177.059 176.600 0.142 0.000 0.972 143 K CA -0.173 56.217 56.287 0.171 0.000 0.833 143 K CB 1.948 34.542 32.500 0.156 0.000 1.317 143 K HN 0.903 nan 8.250 nan 0.000 0.441 144 G N 0.919 109.760 108.800 0.070 0.000 2.225 144 G HA2 -0.257 3.705 3.960 0.002 0.000 0.264 144 G HA3 -0.257 3.705 3.960 0.002 0.000 0.264 144 G C -0.665 174.280 174.900 0.075 0.000 1.060 144 G CA 0.858 45.980 45.100 0.038 0.000 0.833 144 G HN 0.862 nan 8.290 nan 0.000 0.498 145 Y N -2.128 118.193 120.300 0.036 0.000 2.567 145 Y HA 0.893 5.444 4.550 0.002 0.000 0.333 145 Y C -0.506 175.511 175.900 0.196 0.000 1.106 145 Y CA -3.147 54.938 58.100 -0.026 0.000 1.157 145 Y CB 1.530 39.785 38.460 -0.343 0.000 1.277 145 Y HN 0.515 nan 8.280 nan 0.000 0.490 146 F N 3.083 123.179 119.950 0.244 0.000 2.654 146 F HA 0.608 5.136 4.527 0.002 0.000 0.314 146 F C -3.105 172.954 175.800 0.432 0.000 1.116 146 F CA -2.018 56.178 58.000 0.327 0.000 1.017 146 F CB 2.233 41.335 39.000 0.170 0.000 1.285 146 F HN 0.481 nan 8.300 nan 0.000 0.448 147 P HA 0.278 nan 4.420 nan 0.000 0.310 147 P C -1.051 176.176 177.300 -0.120 0.000 1.309 147 P CA -0.280 62.265 63.100 -0.926 0.000 0.769 147 P CB 1.407 32.490 31.700 -1.029 0.000 1.327 148 E N 0.132 120.123 120.200 -0.349 0.000 2.374 148 E HA 0.291 4.642 4.350 0.002 0.000 0.260 148 E C -1.762 174.760 176.600 -0.130 0.000 1.101 148 E CA -1.089 55.175 56.400 -0.227 0.000 0.907 148 E CB 0.240 29.625 29.700 -0.525 0.000 1.014 148 E HN 0.435 nan 8.360 nan 0.000 0.427 149 P HA 0.366 nan 4.420 nan 0.000 0.309 149 P C -0.935 176.353 177.300 -0.020 0.000 1.302 149 P CA -0.543 62.523 63.100 -0.057 0.000 0.835 149 P CB 1.313 32.966 31.700 -0.079 0.000 1.324 150 V N -4.819 115.027 119.914 -0.114 0.000 3.040 150 V HA 0.793 4.914 4.120 0.002 0.000 0.312 150 V C -0.525 175.487 176.094 -0.136 0.000 1.115 150 V CA -0.553 61.635 62.300 -0.187 0.000 0.998 150 V CB 1.410 32.938 31.823 -0.491 0.000 1.042 150 V HN 0.524 nan 8.190 nan 0.000 0.433 151 T N 1.588 116.064 114.554 -0.131 0.000 2.885 151 T HA 0.787 5.138 4.350 0.002 0.000 0.285 151 T C -0.880 173.736 174.700 -0.139 0.000 1.019 151 T CA -0.425 61.611 62.100 -0.107 0.000 1.010 151 T CB 1.731 70.547 68.868 -0.087 0.000 1.022 151 T HN 0.823 nan 8.240 nan 0.000 0.466 152 V N 2.962 122.798 119.914 -0.131 0.000 2.686 152 V HA 0.776 4.898 4.120 0.002 0.000 0.306 152 V C -0.063 175.913 176.094 -0.197 0.000 1.065 152 V CA -0.848 61.331 62.300 -0.202 0.000 0.894 152 V CB 2.037 33.753 31.823 -0.179 0.000 1.004 152 V HN 1.145 nan 8.190 nan 0.000 0.424 153 T N -0.178 114.191 114.554 -0.310 0.000 2.841 153 T HA 0.744 5.096 4.350 0.002 0.000 0.296 153 T C -1.679 172.766 174.700 -0.426 0.000 1.166 153 T CA -0.747 61.226 62.100 -0.212 0.000 1.007 153 T CB 1.992 70.802 68.868 -0.096 0.000 1.253 153 T HN 0.448 nan 8.240 nan 0.000 0.511 154 W N 0.985 122.266 121.300 -0.033 0.000 2.538 154 W HA 0.572 5.233 4.660 0.002 0.000 0.322 154 W C -0.148 176.360 176.519 -0.018 0.000 1.028 154 W CA -0.361 56.966 57.345 -0.030 0.000 1.228 154 W CB 0.990 30.422 29.460 -0.046 0.000 1.356 154 W HN 0.839 nan 8.180 nan 0.000 0.452 155 N N 2.066 120.873 118.700 0.178 0.000 2.727 155 N HA -0.237 4.504 4.740 0.002 0.000 0.251 155 N C 0.277 175.826 175.510 0.064 0.000 1.040 155 N CA 1.566 54.685 53.050 0.115 0.000 0.712 155 N CB -1.691 36.878 38.487 0.136 0.000 0.912 155 N HN 0.535 nan 8.380 nan 0.000 0.545 156 S N -2.955 112.757 115.700 0.021 0.000 3.358 156 S HA -0.173 4.298 4.470 0.002 0.000 0.309 156 S C 1.339 175.946 174.600 0.012 0.000 1.247 156 S CA 1.898 60.099 58.200 0.001 0.000 0.961 156 S CB -1.502 61.701 63.200 0.005 0.000 1.074 156 S HN 1.788 nan 8.310 nan 0.000 0.625 157 G N -0.541 108.281 108.800 0.035 0.000 2.176 157 G HA2 -0.281 3.680 3.960 0.002 0.000 0.232 157 G HA3 -0.281 3.680 3.960 0.002 0.000 0.232 157 G C 0.722 175.651 174.900 0.049 0.000 0.986 157 G CA 0.743 45.868 45.100 0.041 0.000 0.643 157 G HN 1.544 nan 8.290 nan 0.000 0.522 158 S N -1.183 114.550 115.700 0.055 0.000 2.501 158 S HA 0.456 4.927 4.470 0.002 0.000 0.220 158 S C 0.857 175.489 174.600 0.054 0.000 0.997 158 S CA 0.780 59.008 58.200 0.047 0.000 0.919 158 S CB 0.442 63.667 63.200 0.042 0.000 0.778 158 S HN 0.891 nan 8.310 nan 0.000 0.523 159 L N 3.243 124.517 121.223 0.085 0.000 2.360 159 L HA 0.515 4.856 4.340 0.002 0.000 0.265 159 L C 0.804 177.723 176.870 0.081 0.000 1.066 159 L CA -0.093 54.791 54.840 0.073 0.000 0.929 159 L CB 0.784 42.907 42.059 0.106 0.000 1.306 159 L HN 0.308 nan 8.230 nan 0.000 0.434 160 S N -0.448 115.276 115.700 0.039 0.000 2.506 160 S HA 0.258 4.730 4.470 0.002 0.000 0.219 160 S C 0.831 175.428 174.600 -0.004 0.000 1.031 160 S CA -0.219 58.003 58.200 0.036 0.000 0.911 160 S CB 0.062 63.282 63.200 0.033 0.000 0.812 160 S HN 0.462 nan 8.310 nan 0.000 0.497 161 S N 1.090 116.774 115.700 -0.027 0.000 2.603 161 S HA 0.554 5.025 4.470 0.002 0.000 0.268 161 S C 1.149 175.694 174.600 -0.091 0.000 1.317 161 S CA 0.093 58.266 58.200 -0.044 0.000 1.012 161 S CB 0.487 63.664 63.200 -0.037 0.000 0.926 161 S HN 1.126 nan 8.310 nan 0.000 0.539 162 G N 0.183 108.931 108.800 -0.088 0.000 2.283 162 G HA2 -0.203 3.758 3.960 0.002 0.000 0.280 162 G HA3 -0.203 3.758 3.960 0.002 0.000 0.280 162 G C -0.179 174.582 174.900 -0.233 0.000 1.029 162 G CA 0.312 45.331 45.100 -0.135 0.000 0.840 162 G HN 0.635 nan 8.290 nan 0.000 0.505 163 V N 2.269 122.076 119.914 -0.179 0.000 2.656 163 V HA 0.789 4.910 4.120 0.002 0.000 0.307 163 V C 0.140 176.163 176.094 -0.120 0.000 1.051 163 V CA -0.504 61.661 62.300 -0.226 0.000 0.893 163 V CB 1.911 33.680 31.823 -0.090 0.000 0.999 163 V HN 0.656 nan 8.190 nan 0.000 0.426 164 H N 0.739 119.736 119.070 -0.121 0.000 3.038 164 H HA 0.576 5.133 4.556 0.002 0.000 0.362 164 H C -1.488 173.693 175.328 -0.246 0.000 1.167 164 H CA -0.726 55.209 56.048 -0.188 0.000 1.197 164 H CB 2.163 31.759 29.762 -0.278 0.000 1.840 164 H HN 0.428 nan 8.280 nan 0.000 0.540 165 T N 3.432 117.965 114.554 -0.035 0.000 2.779 165 T HA 0.299 4.650 4.350 0.002 0.000 0.280 165 T C -0.208 174.441 174.700 -0.084 0.000 0.987 165 T CA -0.529 61.556 62.100 -0.025 0.000 0.966 165 T CB 0.277 69.177 68.868 0.053 0.000 0.933 165 T HN 0.285 nan 8.240 nan 0.000 0.442 166 F N 3.849 123.897 119.950 0.164 0.000 2.484 166 F HA 0.311 4.840 4.527 0.002 0.000 0.360 166 F C -1.615 174.243 175.800 0.096 0.000 1.101 166 F CA -2.153 55.917 58.000 0.116 0.000 1.251 166 F CB -0.090 38.980 39.000 0.116 0.000 1.132 166 F HN 0.333 nan 8.300 nan 0.000 0.570 167 P HA 0.001 nan 4.420 nan 0.000 0.266 167 P C -0.807 176.605 177.300 0.188 0.000 1.186 167 P CA -0.043 63.156 63.100 0.166 0.000 0.767 167 P CB 0.430 32.211 31.700 0.135 0.000 0.820 168 A N 2.912 125.830 122.820 0.164 0.000 2.401 168 A HA 0.389 4.710 4.320 0.002 0.000 0.259 168 A C -0.258 177.475 177.584 0.248 0.000 1.103 168 A CA -0.146 52.016 52.037 0.208 0.000 0.789 168 A CB 0.127 19.223 19.000 0.160 0.000 1.035 168 A HN 0.376 nan 8.150 nan 0.000 0.491 169 V N 3.630 123.678 119.914 0.224 0.000 2.495 169 V HA 0.304 4.425 4.120 0.002 0.000 0.298 169 V C -0.280 175.854 176.094 0.067 0.000 1.031 169 V CA -0.584 61.808 62.300 0.154 0.000 0.871 169 V CB 1.414 33.284 31.823 0.079 0.000 0.988 169 V HN 0.838 nan 8.190 nan 0.000 0.432 170 L N 4.699 125.887 121.223 -0.057 0.000 2.349 170 L HA 0.561 4.903 4.340 0.002 0.000 0.275 170 L C -0.229 176.524 176.870 -0.194 0.000 1.115 170 L CA 0.782 55.397 54.840 -0.375 0.000 0.820 170 L CB 0.964 42.721 42.059 -0.503 0.000 1.135 170 L HN 0.850 nan 8.230 nan 0.000 0.445 171 Q N 2.926 122.606 119.800 -0.200 0.000 2.364 171 Q HA 0.292 4.633 4.340 0.002 0.000 0.251 171 Q C -0.426 175.503 176.000 -0.118 0.000 0.927 171 Q CA -0.245 55.487 55.803 -0.118 0.000 0.924 171 Q CB 1.446 30.140 28.738 -0.073 0.000 1.419 171 Q HN 0.727 nan 8.270 nan 0.000 0.427 172 S N 3.521 119.161 115.700 -0.100 0.000 3.641 172 S HA -0.154 4.317 4.470 0.002 0.000 0.346 172 S C -0.433 174.092 174.600 -0.126 0.000 1.074 172 S CA 1.208 59.352 58.200 -0.093 0.000 1.026 172 S CB -1.085 62.074 63.200 -0.068 0.000 0.908 172 S HN 0.990 nan 8.310 nan 0.000 0.479 173 D N -1.087 119.215 120.400 -0.163 0.000 2.911 173 D HA -0.195 4.447 4.640 0.002 0.000 0.227 173 D C -0.239 175.941 176.300 -0.200 0.000 1.164 173 D CA 1.624 55.495 54.000 -0.215 0.000 0.782 173 D CB -1.110 39.545 40.800 -0.243 0.000 1.094 173 D HN 0.682 nan 8.370 nan 0.000 0.425 174 L N -0.520 120.585 121.223 -0.196 0.000 2.445 174 L HA 0.449 4.790 4.340 0.002 0.000 0.262 174 L C -0.316 176.377 176.870 -0.295 0.000 0.974 174 L CA -1.088 53.667 54.840 -0.141 0.000 0.822 174 L CB 1.591 43.603 42.059 -0.078 0.000 1.339 174 L HN -0.204 nan 8.230 nan 0.000 0.409 175 Y N 0.324 120.398 120.300 -0.377 0.000 2.335 175 Y HA 0.595 5.147 4.550 0.002 0.000 0.323 175 Y C 0.369 175.920 175.900 -0.581 0.000 1.224 175 Y CA -0.224 57.545 58.100 -0.552 0.000 1.241 175 Y CB 2.067 40.022 38.460 -0.841 0.000 1.235 175 Y HN 0.375 nan 8.280 nan 0.000 0.492 176 T N 4.218 118.746 114.554 -0.045 0.000 2.993 176 T HA 0.649 5.000 4.350 0.002 0.000 0.312 176 T C -1.512 173.295 174.700 0.178 0.000 1.115 176 T CA -0.706 61.447 62.100 0.089 0.000 1.027 176 T CB 1.153 70.061 68.868 0.065 0.000 1.116 176 T HN 0.494 nan 8.240 nan 0.000 0.464 177 L N 0.119 121.489 121.223 0.246 0.000 2.502 177 L HA 1.054 5.395 4.340 0.002 0.000 0.253 177 L C -0.571 176.437 176.870 0.229 0.000 1.070 177 L CA -0.945 54.039 54.840 0.240 0.000 0.871 177 L CB 1.555 43.772 42.059 0.264 0.000 1.487 177 L HN 0.671 nan 8.230 nan 0.000 0.408 178 S N -0.851 115.025 115.700 0.293 0.000 2.588 178 S HA 0.889 5.360 4.470 0.002 0.000 0.275 178 S C -0.907 173.953 174.600 0.433 0.000 1.130 178 S CA -0.333 58.051 58.200 0.307 0.000 0.855 178 S CB 1.549 64.901 63.200 0.253 0.000 1.116 178 S HN 1.111 nan 8.310 nan 0.000 0.472 179 S N 0.432 116.355 115.700 0.372 0.000 2.513 179 S HA 0.767 5.238 4.470 0.002 0.000 0.299 179 S C -0.994 173.833 174.600 0.378 0.000 1.087 179 S CA -0.479 57.944 58.200 0.372 0.000 1.012 179 S CB 1.611 65.035 63.200 0.374 0.000 1.044 179 S HN 0.985 nan 8.310 nan 0.000 0.485 180 S N 2.718 118.478 115.700 0.100 0.000 2.473 180 S HA 0.743 5.215 4.470 0.002 0.000 0.307 180 S C -1.246 173.048 174.600 -0.510 0.000 1.094 180 S CA -0.537 57.559 58.200 -0.173 0.000 1.070 180 S CB 1.255 64.298 63.200 -0.261 0.000 1.019 180 S HN 0.788 nan 8.310 nan 0.000 0.480 181 V N 4.992 124.491 119.914 -0.692 0.000 2.577 181 V HA 0.715 4.837 4.120 0.002 0.000 0.303 181 V C -0.878 174.853 176.094 -0.605 0.000 1.042 181 V CA -0.117 61.653 62.300 -0.884 0.000 0.872 181 V CB 2.096 32.902 31.823 -1.695 0.000 0.998 181 V HN 0.966 nan 8.190 nan 0.000 0.423 182 T N 6.666 120.958 114.554 -0.437 0.000 2.792 182 T HA 0.698 5.049 4.350 0.002 0.000 0.280 182 T C -0.448 174.105 174.700 -0.246 0.000 0.990 182 T CA -0.273 61.646 62.100 -0.301 0.000 0.960 182 T CB 1.314 70.061 68.868 -0.202 0.000 0.939 182 T HN 1.130 nan 8.240 nan 0.000 0.439 183 V N 1.436 121.220 119.914 -0.217 0.000 3.141 183 V HA 0.817 4.938 4.120 0.002 0.000 0.312 183 V C -3.142 172.910 176.094 -0.070 0.000 1.157 183 V CA -3.434 58.784 62.300 -0.137 0.000 1.041 183 V CB 1.716 33.458 31.823 -0.135 0.000 1.071 183 V HN 0.448 nan 8.190 nan 0.000 0.441 184 P HA 0.186 nan 4.420 nan 0.000 0.267 184 P C 0.832 178.161 177.300 0.047 0.000 1.205 184 P CA 0.439 63.543 63.100 0.006 0.000 0.765 184 P CB 1.126 32.834 31.700 0.012 0.000 0.828 185 S N 2.545 118.278 115.700 0.055 0.000 2.419 185 S HA -0.127 4.344 4.470 0.002 0.000 0.233 185 S C 1.677 176.344 174.600 0.111 0.000 1.016 185 S CA 1.706 59.971 58.200 0.108 0.000 0.974 185 S CB -0.732 62.519 63.200 0.085 0.000 0.786 185 S HN 0.568 nan 8.310 nan 0.000 0.492 186 S N 0.196 115.937 115.700 0.069 0.000 2.603 186 S HA -0.018 4.454 4.470 0.002 0.000 0.229 186 S C 1.237 175.871 174.600 0.058 0.000 0.972 186 S CA 1.010 59.240 58.200 0.051 0.000 0.935 186 S CB -0.511 62.708 63.200 0.032 0.000 0.769 186 S HN 0.668 nan 8.310 nan 0.000 0.536 187 T N -4.087 110.524 114.554 0.095 0.000 3.170 187 T HA 0.372 4.723 4.350 0.002 0.000 0.288 187 T C -0.732 174.081 174.700 0.188 0.000 0.992 187 T CA -0.737 61.425 62.100 0.103 0.000 0.909 187 T CB -0.408 68.511 68.868 0.085 0.000 1.133 187 T HN 0.490 nan 8.240 nan 0.000 0.530 188 W N 1.794 123.088 121.300 -0.010 0.000 3.274 188 W HA 0.559 5.220 4.660 0.002 0.000 0.327 188 W C -2.753 173.764 176.519 -0.003 0.000 1.172 188 W CA -2.208 55.133 57.345 -0.007 0.000 1.217 188 W CB 1.963 31.413 29.460 -0.016 0.000 1.376 188 W HN -0.154 nan 8.180 nan 0.000 0.507 189 P HA -0.078 nan 4.420 nan 0.000 0.234 189 P C 1.261 178.334 177.300 -0.378 0.000 1.167 189 P CA 1.258 63.714 63.100 -1.074 0.000 0.763 189 P CB 0.403 31.558 31.700 -0.908 0.000 0.835 190 S N 0.288 115.879 115.700 -0.183 0.000 2.531 190 S HA -0.240 4.231 4.470 0.002 0.000 0.235 190 S C 1.017 175.610 174.600 -0.012 0.000 1.061 190 S CA 1.074 59.234 58.200 -0.068 0.000 1.250 190 S CB -1.066 62.123 63.200 -0.018 0.000 1.183 190 S HN 0.330 nan 8.310 nan 0.000 0.413 191 E N 3.011 123.242 120.200 0.052 0.000 2.217 191 E HA 0.143 4.495 4.350 0.002 0.000 0.279 191 E C -0.093 176.604 176.600 0.161 0.000 1.068 191 E CA -0.363 56.089 56.400 0.086 0.000 0.882 191 E CB 0.375 30.126 29.700 0.086 0.000 1.039 191 E HN 0.483 nan 8.360 nan 0.000 0.418 192 T N 0.501 115.137 114.554 0.138 0.000 2.939 192 T HA 0.100 4.452 4.350 0.002 0.000 0.319 192 T C 0.130 174.977 174.700 0.245 0.000 1.082 192 T CA -0.691 61.528 62.100 0.198 0.000 1.133 192 T CB 0.865 69.813 68.868 0.132 0.000 1.019 192 T HN 0.133 nan 8.240 nan 0.000 0.548 193 V N 3.129 123.236 119.914 0.321 0.000 2.483 193 V HA 0.682 4.804 4.120 0.002 0.000 0.297 193 V C 0.191 176.476 176.094 0.318 0.000 1.027 193 V CA -0.614 61.844 62.300 0.264 0.000 0.855 193 V CB 1.727 33.603 31.823 0.088 0.000 0.995 193 V HN 1.275 nan 8.190 nan 0.000 0.424 194 T N 4.272 119.024 114.554 0.330 0.000 2.952 194 T HA 0.494 4.845 4.350 0.002 0.000 0.305 194 T C -0.466 174.293 174.700 0.099 0.000 1.064 194 T CA -0.463 61.773 62.100 0.228 0.000 1.008 194 T CB 1.103 70.041 68.868 0.117 0.000 1.078 194 T HN 1.031 nan 8.240 nan 0.000 0.459 195 c N 4.115 122.557 118.600 -0.262 0.000 2.358 195 c HA 0.857 5.429 4.570 0.002 0.000 0.342 195 c C -0.178 173.628 174.090 -0.473 0.000 1.234 195 c CA -0.885 54.922 56.329 -0.870 0.000 1.969 195 c CB -0.694 40.814 42.510 -1.670 0.000 2.346 195 c HN 0.940 nan 8.230 nan 0.000 0.525 196 N N 1.573 120.006 118.700 -0.445 0.000 2.392 196 N HA 0.663 5.405 4.740 0.002 0.000 0.283 196 N C -1.266 174.079 175.510 -0.276 0.000 1.003 196 N CA -0.555 52.335 53.050 -0.267 0.000 0.892 196 N CB 1.934 40.315 38.487 -0.177 0.000 1.193 196 N HN 0.647 nan 8.380 nan 0.000 0.487 197 V N 0.861 120.645 119.914 -0.217 0.000 2.483 197 V HA 0.815 4.936 4.120 0.002 0.000 0.297 197 V C -0.536 175.467 176.094 -0.151 0.000 1.027 197 V CA -0.803 61.375 62.300 -0.203 0.000 0.855 197 V CB 1.331 33.023 31.823 -0.219 0.000 0.995 197 V HN 0.838 nan 8.190 nan 0.000 0.424 198 A N 2.918 125.657 122.820 -0.135 0.000 2.342 198 A HA 0.744 5.065 4.320 0.002 0.000 0.323 198 A C -0.615 176.931 177.584 -0.064 0.000 1.125 198 A CA -0.491 51.490 52.037 -0.092 0.000 0.785 198 A CB 0.946 19.894 19.000 -0.086 0.000 1.221 198 A HN 0.996 nan 8.150 nan 0.000 0.463 199 H N 3.996 122.967 119.070 -0.165 0.000 2.541 199 H HA 0.263 4.821 4.556 0.002 0.000 0.246 199 H C -2.242 173.022 175.328 -0.107 0.000 1.341 199 H CA -1.815 54.128 56.048 -0.176 0.000 1.469 199 H CB 1.240 30.883 29.762 -0.199 0.000 1.472 199 H HN 0.384 nan 8.280 nan 0.000 0.503 200 P HA -0.274 nan 4.420 nan 0.000 0.219 200 P C 1.453 178.571 177.300 -0.303 0.000 1.158 200 P CA 2.486 65.445 63.100 -0.235 0.000 0.895 200 P CB 0.200 31.793 31.700 -0.178 0.000 0.792 201 A N -0.497 122.017 122.820 -0.510 0.000 1.940 201 A HA -0.191 4.131 4.320 0.002 0.000 0.219 201 A C 2.076 179.514 177.584 -0.244 0.000 1.176 201 A CA 2.370 54.180 52.037 -0.379 0.000 0.631 201 A CB -1.356 17.398 19.000 -0.409 0.000 0.814 201 A HN 0.381 nan 8.150 nan 0.000 0.446 202 S N -2.004 113.528 115.700 -0.280 0.000 2.582 202 S HA 0.313 4.785 4.470 0.002 0.000 0.234 202 S C 0.544 175.128 174.600 -0.026 0.000 0.961 202 S CA 0.684 58.871 58.200 -0.022 0.000 0.953 202 S CB -0.299 63.019 63.200 0.196 0.000 0.800 202 S HN 0.720 nan 8.310 nan 0.000 0.471 203 S N 0.777 116.428 115.700 -0.081 0.000 3.419 203 S HA -0.155 4.316 4.470 0.002 0.000 0.350 203 S C 0.347 174.929 174.600 -0.030 0.000 1.128 203 S CA 1.231 59.398 58.200 -0.056 0.000 0.999 203 S CB -2.311 60.866 63.200 -0.037 0.000 0.923 203 S HN 0.788 nan 8.310 nan 0.000 0.522 204 T N 1.968 116.515 114.554 -0.012 0.000 2.882 204 T HA 0.508 4.859 4.350 0.002 0.000 0.287 204 T C 0.085 174.770 174.700 -0.025 0.000 0.992 204 T CA -0.284 61.816 62.100 0.001 0.000 1.076 204 T CB 1.310 70.202 68.868 0.041 0.000 0.961 204 T HN 0.262 nan 8.240 nan 0.000 0.490 205 K N 2.912 123.290 120.400 -0.037 0.000 2.716 205 K HA 0.488 4.809 4.320 0.002 0.000 0.249 205 K C -1.773 174.792 176.600 -0.059 0.000 1.004 205 K CA -0.400 55.854 56.287 -0.055 0.000 0.968 205 K CB 1.042 33.513 32.500 -0.049 0.000 1.214 205 K HN 0.378 nan 8.250 nan 0.000 0.476 206 V N 2.711 122.577 119.914 -0.080 0.000 2.628 206 V HA 0.432 4.554 4.120 0.002 0.000 0.306 206 V C -0.603 175.433 176.094 -0.097 0.000 1.045 206 V CA -0.809 61.443 62.300 -0.081 0.000 0.905 206 V CB 1.952 33.718 31.823 -0.094 0.000 0.997 206 V HN 0.680 nan 8.190 nan 0.000 0.436 207 D N 2.843 123.198 120.400 -0.075 0.000 2.375 207 D HA 0.553 5.194 4.640 0.002 0.000 0.247 207 D C -0.638 175.629 176.300 -0.055 0.000 1.061 207 D CA -0.557 53.398 54.000 -0.076 0.000 0.834 207 D CB 2.396 43.169 40.800 -0.046 0.000 1.247 207 D HN 0.366 nan 8.370 nan 0.000 0.489 208 K N 1.493 121.855 120.400 -0.064 0.000 2.545 208 K HA 0.233 4.555 4.320 0.002 0.000 0.252 208 K C -0.825 175.799 176.600 0.039 0.000 0.948 208 K CA -0.701 55.579 56.287 -0.011 0.000 0.827 208 K CB 1.410 33.897 32.500 -0.021 0.000 1.128 208 K HN 0.125 nan 8.250 nan 0.000 0.429 209 K N 5.141 125.589 120.400 0.079 0.000 2.276 209 K HA 0.253 4.574 4.320 0.002 0.000 0.283 209 K C -0.323 176.388 176.600 0.185 0.000 1.044 209 K CA -0.579 55.789 56.287 0.135 0.000 0.944 209 K CB 0.540 33.108 32.500 0.115 0.000 1.012 209 K HN 0.524 nan 8.250 nan 0.000 0.472 210 I N 6.846 127.574 120.570 0.264 0.000 2.260 210 I HA 0.042 4.213 4.170 0.002 0.000 0.297 210 I C 0.072 176.450 176.117 0.435 0.000 1.143 210 I CA -0.419 61.068 61.300 0.312 0.000 1.271 210 I CB -0.147 38.015 38.000 0.269 0.000 1.461 210 I HN 0.302 nan 8.210 nan 0.000 0.530 211 V N 5.651 125.745 119.914 0.300 0.000 2.407 211 V HA 0.562 4.683 4.120 0.002 0.000 0.278 211 V C -2.274 173.958 176.094 0.230 0.000 1.037 211 V CA -2.107 60.327 62.300 0.223 0.000 0.900 211 V CB 0.748 32.638 31.823 0.112 0.000 0.983 211 V HN 0.428 nan 8.190 nan 0.000 0.459 212 P HA 0.274 nan 4.420 nan 0.000 0.264 212 P C 0.118 177.463 177.300 0.076 0.000 1.183 212 P CA 0.549 63.710 63.100 0.101 0.000 0.763 212 P CB 0.208 31.760 31.700 -0.245 0.000 0.807 213 R N 2.339 122.903 120.500 0.107 0.000 2.340 213 R HA 0.281 4.622 4.340 0.002 0.000 0.300 213 R C 0.522 176.844 176.300 0.036 0.000 1.069 213 R CA -0.120 56.021 56.100 0.068 0.000 0.984 213 R CB -0.631 29.714 30.300 0.075 0.000 1.003 213 R HN 0.700 nan 8.270 nan 0.000 0.459 214 D N 0.245 120.657 120.400 0.020 0.000 3.013 214 D HA 0.133 4.774 4.640 0.002 0.000 0.256 214 D C 0.644 176.950 176.300 0.009 0.000 1.573 214 D CA 0.660 54.664 54.000 0.006 0.000 1.197 214 D CB -1.097 39.699 40.800 -0.007 0.000 1.041 214 D HN 0.713 nan 8.370 nan 0.000 0.304 215 C N 0.000 119.305 119.300 0.008 0.000 2.653 215 C HA 0.000 4.461 4.460 0.002 0.000 0.325 215 C CA 0.000 59.023 59.018 0.007 0.000 1.963 215 C CB 0.000 27.747 27.740 0.011 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568