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 1jgv_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESRGG LVKPGGSLQL ScAASGFTFS GYAMSWFRLT PEKRLEWVAS DATA SEQUENCE IYNGFRIHYL DSVKGRFTIS SDYARNILYL QLRSEDTAMY YcSRGDAYSF DATA SEQUENCE DVWGAGTTVT VSAAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR 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 0.000 176.631 176.600 0.051 0.000 1.382 1 E CA 0.000 56.419 56.400 0.032 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 V N 2.086 122.025 119.914 0.041 0.000 2.398 2 V HA 0.564 4.988 4.120 0.506 0.000 0.286 2 V C -0.248 175.879 176.094 0.055 0.000 1.026 2 V CA -0.101 62.237 62.300 0.062 0.000 0.868 2 V CB 1.020 32.820 31.823 -0.039 0.000 0.982 2 V HN 0.631 nan 8.190 nan 0.000 0.443 3 K N 4.612 125.102 120.400 0.149 0.000 2.571 3 K HA 0.715 5.339 4.320 0.506 0.000 0.289 3 K C -2.046 174.693 176.600 0.233 0.000 1.028 3 K CA -1.071 55.296 56.287 0.134 0.000 0.895 3 K CB 2.079 34.635 32.500 0.094 0.000 1.534 3 K HN 0.371 nan 8.250 nan 0.000 0.421 4 L N 1.835 123.157 121.223 0.165 0.000 2.372 4 L HA 0.370 5.014 4.340 0.506 0.000 0.273 4 L C -0.951 175.982 176.870 0.105 0.000 0.989 4 L CA -1.238 53.697 54.840 0.158 0.000 0.841 4 L CB 2.131 44.262 42.059 0.121 0.000 1.225 4 L HN 0.386 nan 8.230 nan 0.000 0.414 5 V N 3.736 123.697 119.914 0.078 0.000 2.389 5 V HA 0.117 4.541 4.120 0.506 0.000 0.264 5 V C 0.438 176.572 176.094 0.067 0.000 1.049 5 V CA -0.638 61.699 62.300 0.061 0.000 0.932 5 V CB 0.622 32.465 31.823 0.034 0.000 1.011 5 V HN 0.684 nan 8.190 nan 0.000 0.475 6 E N 4.641 124.895 120.200 0.091 0.000 2.343 6 E HA 0.321 4.975 4.350 0.506 0.000 0.269 6 E C 0.141 176.800 176.600 0.098 0.000 1.047 6 E CA -0.465 56.007 56.400 0.120 0.000 0.874 6 E CB 1.527 31.321 29.700 0.157 0.000 1.033 6 E HN 0.578 nan 8.360 nan 0.000 0.409 7 S N 2.318 118.086 115.700 0.113 0.000 2.655 7 S HA 0.330 5.104 4.470 0.506 0.000 0.265 7 S C 0.428 175.063 174.600 0.058 0.000 1.240 7 S CA -0.868 57.377 58.200 0.074 0.000 0.986 7 S CB 1.034 64.277 63.200 0.072 0.000 0.985 7 S HN 0.620 nan 8.310 nan 0.000 0.562 8 R N -0.217 120.301 120.500 0.031 0.000 2.539 8 R HA 0.475 5.119 4.340 0.506 0.000 0.275 8 R C 0.971 177.270 176.300 -0.002 0.000 1.077 8 R CA 0.162 56.271 56.100 0.016 0.000 1.097 8 R CB 0.020 30.323 30.300 0.006 0.000 1.018 8 R HN 0.864 nan 8.270 nan 0.000 0.483 9 G N 0.874 109.670 108.800 -0.006 0.000 2.735 9 G HA2 0.529 4.793 3.960 0.506 0.000 0.192 9 G HA3 0.529 4.793 3.960 0.506 0.000 0.192 9 G C -0.322 174.556 174.900 -0.038 0.000 1.547 9 G CA -0.084 44.998 45.100 -0.030 0.000 1.080 9 G HN 0.840 nan 8.290 nan 0.000 0.569 10 G N -2.199 106.581 108.800 -0.034 0.000 2.356 10 G HA2 0.434 4.697 3.960 0.506 0.000 0.294 10 G HA3 0.434 4.697 3.960 0.506 0.000 0.294 10 G C -1.926 172.974 174.900 0.000 0.000 1.423 10 G CA -0.710 44.376 45.100 -0.024 0.000 0.806 10 G HN 0.750 nan 8.290 nan 0.000 0.527 11 L N 0.709 121.945 121.223 0.023 0.000 2.307 11 L HA 0.840 5.483 4.340 0.506 0.000 0.284 11 L C -0.779 176.128 176.870 0.061 0.000 1.023 11 L CA -0.909 53.977 54.840 0.076 0.000 0.810 11 L CB 1.547 43.678 42.059 0.120 0.000 1.231 11 L HN 0.406 nan 8.230 nan 0.000 0.423 12 V N 4.207 124.162 119.914 0.067 0.000 2.888 12 V HA 0.370 4.794 4.120 0.506 0.000 0.309 12 V C -0.362 175.755 176.094 0.039 0.000 1.114 12 V CA -1.019 61.300 62.300 0.032 0.000 0.940 12 V CB 2.151 33.968 31.823 -0.011 0.000 1.021 12 V HN 0.679 nan 8.190 nan 0.000 0.426 13 K N 2.950 123.361 120.400 0.018 0.000 2.202 13 K HA 0.424 5.048 4.320 0.506 0.000 0.264 13 K C -2.502 174.099 176.600 0.001 0.000 1.010 13 K CA -1.692 54.598 56.287 0.004 0.000 0.940 13 K CB 1.049 33.543 32.500 -0.010 0.000 0.983 13 K HN 0.385 nan 8.250 nan 0.000 0.475 14 P HA -0.055 nan 4.420 nan 0.000 0.265 14 P C 0.228 177.527 177.300 -0.003 0.000 1.187 14 P CA 0.931 64.032 63.100 0.003 0.000 0.766 14 P CB 0.549 32.247 31.700 -0.004 0.000 0.820 15 G N 1.431 110.232 108.800 0.002 0.000 2.253 15 G HA2 -0.195 4.069 3.960 0.506 0.000 0.251 15 G HA3 -0.195 4.069 3.960 0.506 0.000 0.251 15 G C 0.726 175.619 174.900 -0.012 0.000 0.998 15 G CA -0.004 45.093 45.100 -0.004 0.000 0.621 15 G HN 0.889 nan 8.290 nan 0.000 0.524 16 G N -0.365 108.426 108.800 -0.016 0.000 2.570 16 G HA2 0.566 4.830 3.960 0.506 0.000 0.276 16 G HA3 0.566 4.830 3.960 0.506 0.000 0.276 16 G C 0.166 175.037 174.900 -0.050 0.000 1.346 16 G CA 1.085 46.167 45.100 -0.029 0.000 1.034 16 G HN 1.431 nan 8.290 nan 0.000 0.512 17 S N -1.890 113.768 115.700 -0.070 0.000 2.595 17 S HA 0.717 5.490 4.470 0.506 0.000 0.281 17 S C -1.519 173.000 174.600 -0.134 0.000 1.117 17 S CA -0.599 57.535 58.200 -0.111 0.000 0.873 17 S CB 1.635 64.775 63.200 -0.100 0.000 1.108 17 S HN 1.103 nan 8.310 nan 0.000 0.477 18 L N 2.421 123.524 121.223 -0.199 0.000 2.612 18 L HA 0.580 5.224 4.340 0.506 0.000 0.256 18 L C -1.479 175.227 176.870 -0.272 0.000 0.949 18 L CA -0.105 54.611 54.840 -0.207 0.000 0.867 18 L CB 2.090 44.021 42.059 -0.213 0.000 1.417 18 L HN 0.839 nan 8.230 nan 0.000 0.414 19 Q N 3.690 123.364 119.800 -0.211 0.000 2.340 19 Q HA 0.724 5.368 4.340 0.506 0.000 0.268 19 Q C -1.907 173.984 176.000 -0.181 0.000 1.031 19 Q CA -0.679 55.000 55.803 -0.206 0.000 0.804 19 Q CB 1.670 30.342 28.738 -0.111 0.000 1.286 19 Q HN 0.797 nan 8.270 nan 0.000 0.448 20 L N 1.984 123.041 121.223 -0.276 0.000 2.313 20 L HA 0.739 5.383 4.340 0.506 0.000 0.268 20 L C -0.344 176.522 176.870 -0.006 0.000 1.010 20 L CA -0.761 53.943 54.840 -0.227 0.000 0.814 20 L CB 2.067 43.798 42.059 -0.547 0.000 1.304 20 L HN 0.870 nan 8.230 nan 0.000 0.441 21 S N -0.315 115.499 115.700 0.190 0.000 2.565 21 S HA 0.677 5.451 4.470 0.506 0.000 0.269 21 S C -1.429 173.311 174.600 0.234 0.000 1.153 21 S CA -0.788 57.543 58.200 0.218 0.000 0.835 21 S CB 1.776 64.968 63.200 -0.014 0.000 1.122 21 S HN 0.592 nan 8.310 nan 0.000 0.462 22 c N 1.406 120.058 118.600 0.085 0.000 2.686 22 c HA 0.926 5.800 4.570 0.506 0.000 0.318 22 c C 0.170 174.256 174.090 -0.007 0.000 1.160 22 c CA -0.171 56.179 56.329 0.034 0.000 1.396 22 c CB 0.967 43.445 42.510 -0.053 0.000 1.924 22 c HN 1.257 nan 8.230 nan 0.000 0.471 23 A N 2.120 124.932 122.820 -0.014 0.000 2.317 23 A HA 0.857 5.481 4.320 0.506 0.000 0.327 23 A C 0.027 177.570 177.584 -0.068 0.000 1.178 23 A CA -0.148 51.839 52.037 -0.085 0.000 0.817 23 A CB 0.777 19.718 19.000 -0.099 0.000 1.189 23 A HN 1.422 nan 8.150 nan 0.000 0.489 24 A N 1.433 124.106 122.820 -0.245 0.000 2.371 24 A HA 0.630 5.253 4.320 0.506 0.000 0.257 24 A C 0.421 177.841 177.584 -0.273 0.000 1.089 24 A CA 0.128 51.952 52.037 -0.355 0.000 0.794 24 A CB 0.395 18.707 19.000 -1.147 0.000 1.029 24 A HN 1.450 nan 8.150 nan 0.000 0.488 25 S N 0.313 115.977 115.700 -0.060 0.000 2.736 25 S HA 0.551 5.325 4.470 0.506 0.000 0.285 25 S C 0.456 175.141 174.600 0.142 0.000 1.163 25 S CA 0.597 58.800 58.200 0.005 0.000 1.025 25 S CB 0.460 63.684 63.200 0.040 0.000 1.030 25 S HN 2.543 nan 8.310 nan 0.000 0.486 26 G N 3.234 112.082 108.800 0.079 0.000 2.175 26 G HA2 -0.154 4.110 3.960 0.506 0.000 0.244 26 G HA3 -0.154 4.110 3.960 0.506 0.000 0.244 26 G C -0.177 174.875 174.900 0.254 0.000 0.982 26 G CA 0.594 45.781 45.100 0.146 0.000 0.641 26 G HN 1.662 nan 8.290 nan 0.000 0.527 27 F N -1.464 118.475 119.950 -0.017 0.000 2.831 27 F HA 0.833 5.664 4.527 0.506 0.000 0.318 27 F C -0.648 175.160 175.800 0.012 0.000 1.174 27 F CA -0.825 57.181 58.000 0.010 0.000 0.918 27 F CB 0.881 39.870 39.000 -0.019 0.000 1.364 27 F HN 0.105 nan 8.300 nan 0.000 0.475 28 T N 2.045 116.632 114.554 0.055 0.000 2.863 28 T HA 0.386 5.040 4.350 0.506 0.000 0.285 28 T C 0.332 175.245 174.700 0.356 0.000 1.009 28 T CA -0.252 61.820 62.100 -0.045 0.000 0.989 28 T CB 1.188 70.094 68.868 0.063 0.000 1.004 28 T HN 0.500 nan 8.240 nan 0.000 0.455 29 F N 1.316 121.281 119.950 0.025 0.000 2.216 29 F HA 0.018 4.848 4.527 0.506 0.000 0.300 29 F C 2.091 178.107 175.800 0.360 0.000 1.085 29 F CA 0.332 58.459 58.000 0.212 0.000 1.326 29 F CB -0.937 38.032 39.000 -0.051 0.000 1.027 29 F HN 0.426 nan 8.300 nan 0.000 0.497 30 S N -0.190 115.782 115.700 0.454 0.000 2.673 30 S HA 0.275 5.049 4.470 0.506 0.000 0.308 30 S C 1.284 175.868 174.600 -0.026 0.000 1.246 30 S CA 0.904 59.199 58.200 0.160 0.000 1.077 30 S CB -0.162 63.088 63.200 0.084 0.000 0.814 30 S HN 0.822 nan 8.310 nan 0.000 0.503 31 G N 3.724 112.372 108.800 -0.254 0.000 2.217 31 G HA2 -0.246 4.018 3.960 0.506 0.000 0.246 31 G HA3 -0.246 4.018 3.960 0.506 0.000 0.246 31 G C -0.075 174.633 174.900 -0.320 0.000 0.990 31 G CA 0.335 45.241 45.100 -0.324 0.000 0.627 31 G HN 0.712 nan 8.290 nan 0.000 0.522 32 Y N 0.597 120.872 120.300 -0.041 0.000 2.488 32 Y HA 0.655 5.509 4.550 0.507 0.000 0.325 32 Y C 0.719 176.632 175.900 0.023 0.000 1.204 32 Y CA -0.328 57.764 58.100 -0.014 0.000 1.229 32 Y CB 1.692 40.147 38.460 -0.009 0.000 1.274 32 Y HN 0.383 nan 8.280 nan 0.000 0.493 33 A N 3.453 126.389 122.820 0.192 0.000 2.478 33 A HA 0.467 5.091 4.320 0.506 0.000 0.327 33 A C -0.647 176.993 177.584 0.093 0.000 1.431 33 A CA -0.701 51.434 52.037 0.163 0.000 1.014 33 A CB -0.477 18.574 19.000 0.086 0.000 1.143 33 A HN 0.534 nan 8.150 nan 0.000 0.532 34 M N 2.053 121.645 119.600 -0.013 0.000 2.162 34 M HA 0.389 5.173 4.480 0.506 0.000 0.356 34 M C 0.061 176.310 176.300 -0.085 0.000 1.303 34 M CA 0.408 55.593 55.300 -0.192 0.000 1.116 34 M CB 0.293 32.563 32.600 -0.550 0.000 1.632 34 M HN 0.553 nan 8.290 nan 0.000 0.469 35 S N 1.928 117.557 115.700 -0.117 0.000 2.661 35 S HA 0.720 5.494 4.470 0.506 0.000 0.285 35 S C -1.633 172.693 174.600 -0.456 0.000 1.138 35 S CA -0.823 57.278 58.200 -0.166 0.000 0.855 35 S CB 1.640 64.809 63.200 -0.052 0.000 1.136 35 S HN 0.669 nan 8.310 nan 0.000 0.484 36 W N 0.804 121.925 121.300 -0.299 0.000 2.702 36 W HA 0.742 5.706 4.660 0.506 0.000 0.331 36 W C -1.121 175.144 176.519 -0.423 0.000 1.049 36 W CA -0.406 56.842 57.345 -0.161 0.000 1.230 36 W CB 0.973 30.413 29.460 -0.034 0.000 1.408 36 W HN 0.471 nan 8.180 nan 0.000 0.492 37 F N 1.550 121.687 119.950 0.312 0.000 2.640 37 F HA 0.706 5.537 4.527 0.506 0.000 0.324 37 F C 0.041 176.014 175.800 0.290 0.000 1.077 37 F CA -1.473 56.688 58.000 0.267 0.000 0.965 37 F CB 2.000 41.208 39.000 0.346 0.000 1.351 37 F HN 0.224 nan 8.300 nan 0.000 0.487 38 R N 0.809 121.522 120.500 0.356 0.000 2.643 38 R HA 0.738 5.381 4.340 0.506 0.000 0.269 38 R C -2.460 173.921 176.300 0.134 0.000 1.037 38 R CA -0.968 55.130 56.100 -0.003 0.000 0.894 38 R CB 1.853 31.780 30.300 -0.623 0.000 1.238 38 R HN 0.595 nan 8.270 nan 0.000 0.459 39 L N 2.629 123.925 121.223 0.122 0.000 2.276 39 L HA 0.362 5.006 4.340 0.506 0.000 0.286 39 L C 0.013 176.904 176.870 0.035 0.000 1.024 39 L CA 0.122 55.050 54.840 0.146 0.000 0.826 39 L CB 1.682 43.897 42.059 0.260 0.000 1.211 39 L HN 0.922 nan 8.230 nan 0.000 0.422 40 T N 2.317 116.889 114.554 0.031 0.000 2.766 40 T HA 0.324 4.978 4.350 0.506 0.000 0.295 40 T C -1.774 172.952 174.700 0.043 0.000 1.024 40 T CA -1.086 61.029 62.100 0.024 0.000 1.018 40 T CB 0.571 69.459 68.868 0.033 0.000 1.002 40 T HN 0.502 nan 8.240 nan 0.000 0.532 41 P HA -0.018 nan 4.420 nan 0.000 0.218 41 P C 0.970 178.304 177.300 0.057 0.000 1.148 41 P CA 0.888 64.026 63.100 0.063 0.000 0.822 41 P CB -0.032 31.713 31.700 0.076 0.000 0.784 42 E N -0.609 119.621 120.200 0.049 0.000 2.516 42 E HA -0.041 4.612 4.350 0.506 0.000 0.199 42 E C 0.288 176.913 176.600 0.041 0.000 1.069 42 E CA 0.378 56.804 56.400 0.043 0.000 0.876 42 E CB -0.526 29.197 29.700 0.039 0.000 0.843 42 E HN -0.007 nan 8.360 nan 0.000 0.530 43 K N 0.067 120.493 120.400 0.044 0.000 3.299 43 K HA -0.174 4.450 4.320 0.506 0.000 0.284 43 K C -0.598 176.024 176.600 0.037 0.000 1.235 43 K CA 0.582 56.893 56.287 0.040 0.000 0.833 43 K CB -2.252 30.267 32.500 0.032 0.000 1.330 43 K HN 0.440 nan 8.250 nan 0.000 0.510 44 R N -0.095 120.432 120.500 0.045 0.000 2.460 44 R HA 0.579 5.223 4.340 0.506 0.000 0.303 44 R C -0.182 176.160 176.300 0.071 0.000 0.968 44 R CA -1.112 55.018 56.100 0.050 0.000 0.889 44 R CB 1.233 31.563 30.300 0.051 0.000 1.123 44 R HN -0.011 nan 8.270 nan 0.000 0.455 45 L N 2.118 123.387 121.223 0.077 0.000 2.276 45 L HA 0.321 4.965 4.340 0.506 0.000 0.286 45 L C -0.573 176.408 176.870 0.186 0.000 1.061 45 L CA 0.246 55.160 54.840 0.122 0.000 0.807 45 L CB 0.945 43.040 42.059 0.061 0.000 1.177 45 L HN 0.716 nan 8.230 nan 0.000 0.429 46 E N 3.727 124.073 120.200 0.244 0.000 2.266 46 E HA 0.153 4.807 4.350 0.506 0.000 0.268 46 E C -1.806 175.017 176.600 0.370 0.000 0.879 46 E CA -0.737 55.821 56.400 0.263 0.000 0.762 46 E CB 1.681 31.466 29.700 0.142 0.000 1.199 46 E HN 0.625 nan 8.360 nan 0.000 0.422 47 W N 3.769 125.164 121.300 0.159 0.000 2.261 47 W HA 0.256 5.220 4.660 0.506 0.000 0.323 47 W C -0.356 176.107 176.519 -0.094 0.000 1.243 47 W CA -0.096 57.177 57.345 -0.121 0.000 1.210 47 W CB 0.762 30.142 29.460 -0.133 0.000 1.149 47 W HN 0.305 nan 8.180 nan 0.000 0.562 48 V N 4.246 123.503 119.914 -1.095 0.000 3.013 48 V HA 0.517 4.941 4.120 0.506 0.000 0.238 48 V C 0.609 175.965 176.094 -1.230 0.000 1.161 48 V CA 0.796 62.602 62.300 -0.823 0.000 1.170 48 V CB -0.347 31.379 31.823 -0.162 0.000 0.917 48 V HN 0.773 nan 8.190 nan 0.000 0.478 49 A N -1.026 121.009 122.820 -1.308 0.000 2.567 49 A HA 0.765 5.389 4.320 0.506 0.000 0.291 49 A C -1.022 176.519 177.584 -0.071 0.000 1.048 49 A CA -0.229 51.415 52.037 -0.655 0.000 0.661 49 A CB 1.469 20.394 19.000 -0.125 0.000 1.288 49 A HN 0.068 nan 8.150 nan 0.000 0.424 50 S N -0.421 115.412 115.700 0.220 0.000 2.579 50 S HA 0.829 5.603 4.470 0.506 0.000 0.272 50 S C -1.212 173.486 174.600 0.162 0.000 1.141 50 S CA -0.380 57.988 58.200 0.281 0.000 0.843 50 S CB 1.749 65.219 63.200 0.450 0.000 1.122 50 S HN 1.261 nan 8.310 nan 0.000 0.468 51 I N 1.987 122.640 120.570 0.138 0.000 2.692 51 I HA 0.550 5.024 4.170 0.506 0.000 0.293 51 I C -2.199 173.996 176.117 0.131 0.000 1.200 51 I CA -0.758 60.611 61.300 0.116 0.000 1.036 51 I CB 1.681 39.744 38.000 0.104 0.000 1.258 51 I HN 0.809 nan 8.210 nan 0.000 0.421 52 Y N 7.509 127.761 120.300 -0.081 0.000 2.331 52 Y HA 0.382 5.236 4.550 0.506 0.000 0.334 52 Y C 0.505 176.104 175.900 -0.502 0.000 0.960 52 Y CA -0.419 57.555 58.100 -0.211 0.000 1.130 52 Y CB 0.936 39.240 38.460 -0.259 0.000 1.164 52 Y HN 0.765 nan 8.280 nan 0.000 0.458 53 N N 4.015 122.187 118.700 -0.880 0.000 2.666 53 N HA -0.236 4.808 4.740 0.506 0.000 0.248 53 N C 0.996 176.047 175.510 -0.766 0.000 1.118 53 N CA 1.879 54.328 53.050 -1.001 0.000 0.722 53 N CB -1.151 36.765 38.487 -0.951 0.000 1.050 53 N HN 1.289 nan 8.380 nan 0.000 0.550 54 G N -1.648 106.985 108.800 -0.279 0.000 2.168 54 G HA2 -0.351 3.913 3.960 0.506 0.000 0.263 54 G HA3 -0.351 3.913 3.960 0.506 0.000 0.263 54 G C 0.452 175.414 174.900 0.102 0.000 0.977 54 G CA 0.795 45.927 45.100 0.054 0.000 0.659 54 G HN 0.753 nan 8.290 nan 0.000 0.533 55 F N -1.663 118.342 119.950 0.091 0.000 2.817 55 F HA 0.554 5.385 4.527 0.507 0.000 0.333 55 F C 0.568 176.440 175.800 0.119 0.000 1.085 55 F CA -0.673 57.384 58.000 0.095 0.000 1.170 55 F CB 0.385 39.428 39.000 0.071 0.000 1.066 55 F HN 0.170 nan 8.300 nan 0.000 0.564 56 R N 2.514 123.028 120.500 0.023 0.000 2.337 56 R HA 0.533 5.177 4.340 0.506 0.000 0.319 56 R C -1.569 174.781 176.300 0.083 0.000 0.954 56 R CA -0.472 55.705 56.100 0.128 0.000 0.840 56 R CB 0.932 31.313 30.300 0.135 0.000 1.164 56 R HN 0.101 nan 8.270 nan 0.000 0.472 57 I N 4.260 124.819 120.570 -0.018 0.000 2.465 57 I HA 0.429 4.903 4.170 0.506 0.000 0.291 57 I C -0.210 175.726 176.117 -0.302 0.000 1.014 57 I CA -0.667 60.572 61.300 -0.102 0.000 1.093 57 I CB 1.608 39.552 38.000 -0.094 0.000 1.267 57 I HN 0.633 nan 8.210 nan 0.000 0.431 58 H N 5.167 124.161 119.070 -0.127 0.000 2.768 58 H HA 0.575 5.434 4.556 0.506 0.000 0.371 58 H C -1.499 173.758 175.328 -0.118 0.000 1.151 58 H CA -0.407 55.666 56.048 0.042 0.000 1.165 58 H CB 2.942 32.864 29.762 0.268 0.000 1.722 58 H HN 0.404 nan 8.280 nan 0.000 0.543 59 Y N 0.412 120.947 120.300 0.392 0.000 2.524 59 Y HA 0.173 5.026 4.550 0.506 0.000 0.347 59 Y C -0.240 175.699 175.900 0.065 0.000 1.005 59 Y CA -0.924 57.209 58.100 0.055 0.000 1.025 59 Y CB 1.711 40.179 38.460 0.014 0.000 1.275 59 Y HN 0.401 nan 8.280 nan 0.000 0.460 60 L N 2.961 124.120 121.223 -0.107 0.000 2.453 60 L HA 0.171 4.814 4.340 0.506 0.000 0.272 60 L C 1.026 177.931 176.870 0.058 0.000 1.182 60 L CA 0.430 55.292 54.840 0.037 0.000 0.858 60 L CB 0.406 42.372 42.059 -0.155 0.000 1.120 60 L HN 0.683 nan 8.230 nan 0.000 0.474 61 D N 1.428 121.893 120.400 0.107 0.000 2.133 61 D HA -0.211 4.733 4.640 0.506 0.000 0.195 61 D C 1.888 178.167 176.300 -0.035 0.000 0.997 61 D CA 1.938 55.969 54.000 0.052 0.000 0.840 61 D CB 0.082 40.921 40.800 0.065 0.000 0.947 61 D HN 0.843 nan 8.370 nan 0.000 0.452 62 S N 0.175 115.836 115.700 -0.065 0.000 2.500 62 S HA -0.096 4.678 4.470 0.506 0.000 0.239 62 S C 1.893 176.341 174.600 -0.253 0.000 0.989 62 S CA 1.023 59.149 58.200 -0.124 0.000 0.951 62 S CB -0.279 62.858 63.200 -0.104 0.000 0.759 62 S HN 0.262 nan 8.310 nan 0.000 0.523 63 V N -3.200 116.514 119.914 -0.333 0.000 3.477 63 V HA 0.406 4.830 4.120 0.506 0.000 0.297 63 V C 0.206 176.058 176.094 -0.403 0.000 1.433 63 V CA -0.790 61.157 62.300 -0.587 0.000 1.052 63 V CB -0.605 30.611 31.823 -1.011 0.000 0.895 63 V HN 0.160 nan 8.190 nan 0.000 0.438 64 K N 1.823 122.065 120.400 -0.264 0.000 2.451 64 K HA 0.433 5.057 4.320 0.506 0.000 0.280 64 K C 1.327 177.800 176.600 -0.212 0.000 1.020 64 K CA 0.960 57.087 56.287 -0.267 0.000 1.008 64 K CB 0.545 32.983 32.500 -0.104 0.000 0.917 64 K HN 0.645 nan 8.250 nan 0.000 0.478 65 G N 2.672 111.333 108.800 -0.233 0.000 2.225 65 G HA2 -0.323 3.941 3.960 0.506 0.000 0.254 65 G HA3 -0.323 3.941 3.960 0.506 0.000 0.254 65 G C 0.887 175.733 174.900 -0.090 0.000 0.988 65 G CA 0.387 45.408 45.100 -0.131 0.000 0.625 65 G HN 0.684 nan 8.290 nan 0.000 0.527 66 R N -1.479 118.972 120.500 -0.081 0.000 2.276 66 R HA 0.383 5.027 4.340 0.506 0.000 0.195 66 R C 0.158 176.618 176.300 0.268 0.000 0.908 66 R CA 0.217 56.362 56.100 0.076 0.000 1.083 66 R CB 0.377 30.734 30.300 0.096 0.000 1.182 66 R HN 0.248 nan 8.270 nan 0.000 0.608 67 F N 1.134 120.939 119.950 -0.242 0.000 2.450 67 F HA 0.419 5.250 4.527 0.506 0.000 0.332 67 F C 0.129 175.769 175.800 -0.267 0.000 1.093 67 F CA -0.993 56.871 58.000 -0.227 0.000 1.003 67 F CB 1.980 40.869 39.000 -0.185 0.000 1.151 67 F HN -0.291 nan 8.300 nan 0.000 0.474 68 T N 4.426 119.006 114.554 0.044 0.000 2.890 68 T HA 0.450 5.104 4.350 0.506 0.000 0.295 68 T C -0.601 174.233 174.700 0.224 0.000 0.993 68 T CA -0.374 61.806 62.100 0.134 0.000 0.979 68 T CB 1.187 70.087 68.868 0.052 0.000 0.967 68 T HN 0.497 nan 8.240 nan 0.000 0.441 69 I N 3.983 124.807 120.570 0.423 0.000 2.353 69 I HA 0.646 5.119 4.170 0.506 0.000 0.293 69 I C -0.067 176.211 176.117 0.268 0.000 0.992 69 I CA 0.016 61.504 61.300 0.312 0.000 1.268 69 I CB 0.639 38.810 38.000 0.284 0.000 1.387 69 I HN 0.772 nan 8.210 nan 0.000 0.478 70 S N 4.520 120.393 115.700 0.288 0.000 2.618 70 S HA 0.700 5.474 4.470 0.506 0.000 0.277 70 S C -0.864 173.923 174.600 0.311 0.000 1.138 70 S CA -0.726 57.634 58.200 0.265 0.000 0.844 70 S CB 1.896 65.222 63.200 0.211 0.000 1.127 70 S HN 0.627 nan 8.310 nan 0.000 0.474 71 S N 0.240 116.092 115.700 0.253 0.000 2.540 71 S HA 0.514 5.288 4.470 0.506 0.000 0.275 71 S C -2.303 172.360 174.600 0.106 0.000 1.123 71 S CA -0.520 57.754 58.200 0.123 0.000 0.907 71 S CB 1.719 64.806 63.200 -0.188 0.000 1.081 71 S HN 0.785 nan 8.310 nan 0.000 0.476 72 D N 3.287 123.722 120.400 0.059 0.000 2.485 72 D HA 0.257 5.201 4.640 0.506 0.000 0.229 72 D C 0.057 176.293 176.300 -0.107 0.000 1.101 72 D CA -0.346 53.699 54.000 0.076 0.000 0.906 72 D CB 0.214 41.105 40.800 0.152 0.000 1.019 72 D HN 0.628 nan 8.370 nan 0.000 0.516 73 Y N 1.809 122.145 120.300 0.059 0.000 2.574 73 Y HA -0.016 4.838 4.550 0.507 0.000 0.294 73 Y C 2.282 178.135 175.900 -0.078 0.000 1.142 73 Y CA 0.789 58.884 58.100 -0.008 0.000 1.314 73 Y CB -0.069 38.413 38.460 0.038 0.000 0.991 73 Y HN 0.524 nan 8.280 nan 0.000 0.555 74 A N 0.511 123.368 122.820 0.061 0.000 1.872 74 A HA -0.095 4.529 4.320 0.506 0.000 0.214 74 A C 2.131 179.670 177.584 -0.076 0.000 1.187 74 A CA 1.224 53.266 52.037 0.008 0.000 0.614 74 A CB -0.243 18.774 19.000 0.028 0.000 0.826 74 A HN 0.374 nan 8.150 nan 0.000 0.442 75 R N -0.937 119.497 120.500 -0.109 0.000 2.312 75 R HA 0.126 4.770 4.340 0.506 0.000 0.205 75 R C -0.460 175.636 176.300 -0.341 0.000 0.904 75 R CA 0.197 56.198 56.100 -0.165 0.000 1.052 75 R CB 0.102 30.346 30.300 -0.093 0.000 1.014 75 R HN 0.453 nan 8.270 nan 0.000 0.503 76 N N 1.212 119.610 118.700 -0.503 0.000 2.648 76 N HA -0.173 4.870 4.740 0.506 0.000 0.265 76 N C -1.142 173.741 175.510 -1.045 0.000 1.100 76 N CA 1.023 53.392 53.050 -1.136 0.000 0.715 76 N CB -0.910 36.878 38.487 -1.164 0.000 0.881 76 N HN 0.288 nan 8.380 nan 0.000 0.548 77 I N 0.894 121.148 120.570 -0.528 0.000 2.499 77 I HA 0.309 4.783 4.170 0.506 0.000 0.288 77 I C -0.179 175.862 176.117 -0.126 0.000 1.048 77 I CA -0.879 60.251 61.300 -0.283 0.000 1.062 77 I CB 2.040 39.834 38.000 -0.344 0.000 1.238 77 I HN -0.007 nan 8.210 nan 0.000 0.426 78 L N 7.267 128.472 121.223 -0.031 0.000 2.325 78 L HA 0.559 5.203 4.340 0.506 0.000 0.279 78 L C -1.443 175.383 176.870 -0.074 0.000 1.054 78 L CA 0.069 54.896 54.840 -0.021 0.000 0.804 78 L CB 0.848 42.819 42.059 -0.148 0.000 1.200 78 L HN 0.307 nan 8.230 nan 0.000 0.436 79 Y N 4.453 124.980 120.300 0.378 0.000 2.536 79 Y HA 0.691 5.545 4.550 0.506 0.000 0.347 79 Y C -0.869 175.131 175.900 0.168 0.000 1.000 79 Y CA -0.878 57.387 58.100 0.275 0.000 1.051 79 Y CB 1.946 40.470 38.460 0.106 0.000 1.259 79 Y HN 0.470 nan 8.280 nan 0.000 0.468 80 L N 2.916 124.076 121.223 -0.104 0.000 2.518 80 L HA 0.466 5.110 4.340 0.506 0.000 0.262 80 L C -1.030 175.578 176.870 -0.437 0.000 0.982 80 L CA -0.534 53.984 54.840 -0.536 0.000 0.873 80 L CB 1.168 42.307 42.059 -1.534 0.000 1.198 80 L HN 0.678 nan 8.230 nan 0.000 0.427 81 Q N 3.909 123.550 119.800 -0.265 0.000 2.259 81 Q HA 0.852 5.495 4.340 0.506 0.000 0.246 81 Q C -1.733 174.017 176.000 -0.418 0.000 0.920 81 Q CA 0.018 55.656 55.803 -0.275 0.000 0.895 81 Q CB 1.362 30.009 28.738 -0.151 0.000 1.220 81 Q HN 0.721 nan 8.270 nan 0.000 0.439 82 L N 2.620 123.876 121.223 0.055 0.000 2.643 82 L HA 0.512 5.156 4.340 0.506 0.000 0.257 82 L C -0.907 176.006 176.870 0.073 0.000 0.922 82 L CA -0.596 54.298 54.840 0.090 0.000 0.909 82 L CB 2.231 44.303 42.059 0.023 0.000 1.424 82 L HN 0.688 nan 8.230 nan 0.000 0.422 83 R N 0.485 121.043 120.500 0.097 0.000 2.902 83 R HA 0.537 5.181 4.340 0.506 0.000 0.258 83 R C 0.558 176.901 176.300 0.071 0.000 1.071 83 R CA -0.816 55.321 56.100 0.062 0.000 1.024 83 R CB 1.725 32.052 30.300 0.044 0.000 1.184 83 R HN 0.538 nan 8.270 nan 0.000 0.492 84 S N 1.103 116.833 115.700 0.050 0.000 2.370 84 S HA -0.151 4.623 4.470 0.506 0.000 0.226 84 S C 1.200 175.842 174.600 0.071 0.000 1.033 84 S CA 1.586 59.819 58.200 0.055 0.000 1.011 84 S CB -0.139 63.079 63.200 0.030 0.000 0.852 84 S HN 0.528 nan 8.310 nan 0.000 0.457 85 E N 1.469 121.704 120.200 0.059 0.000 2.333 85 E HA -0.090 4.564 4.350 0.506 0.000 0.198 85 E C 1.109 177.765 176.600 0.092 0.000 1.007 85 E CA 0.759 57.194 56.400 0.059 0.000 0.845 85 E CB -0.229 29.491 29.700 0.033 0.000 0.766 85 E HN 0.431 nan 8.360 nan 0.000 0.507 86 D N 0.098 120.582 120.400 0.140 0.000 2.355 86 D HA -0.022 4.922 4.640 0.506 0.000 0.218 86 D C -0.013 176.457 176.300 0.282 0.000 1.004 86 D CA 0.439 54.590 54.000 0.252 0.000 0.880 86 D CB -0.061 40.952 40.800 0.353 0.000 0.911 86 D HN 0.048 nan 8.370 nan 0.000 0.528 87 T N 1.537 116.204 114.554 0.189 0.000 2.829 87 T HA 0.391 5.044 4.350 0.506 0.000 0.293 87 T C 0.286 175.075 174.700 0.149 0.000 0.970 87 T CA 0.159 62.369 62.100 0.182 0.000 1.168 87 T CB 0.734 69.689 68.868 0.145 0.000 0.911 87 T HN 0.187 nan 8.240 nan 0.000 0.535 88 A N 3.854 126.773 122.820 0.165 0.000 2.361 88 A HA 0.649 5.273 4.320 0.506 0.000 0.297 88 A C -1.417 176.172 177.584 0.009 0.000 1.036 88 A CA -0.980 51.066 52.037 0.016 0.000 0.589 88 A CB 0.806 19.702 19.000 -0.172 0.000 1.418 88 A HN 0.673 nan 8.150 nan 0.000 0.539 89 M N 1.067 120.597 119.600 -0.115 0.000 2.088 89 M HA 0.681 5.465 4.480 0.506 0.000 0.346 89 M C -1.871 174.189 176.300 -0.401 0.000 1.111 89 M CA -0.084 55.115 55.300 -0.168 0.000 1.017 89 M CB 0.053 32.550 32.600 -0.170 0.000 1.568 89 M HN 0.489 nan 8.290 nan 0.000 0.445 90 Y N 4.463 124.622 120.300 -0.236 0.000 2.334 90 Y HA 0.550 5.404 4.550 0.506 0.000 0.328 90 Y C -1.151 174.643 175.900 -0.177 0.000 1.130 90 Y CA 0.008 58.061 58.100 -0.078 0.000 1.163 90 Y CB 1.058 39.561 38.460 0.071 0.000 1.207 90 Y HN 0.555 nan 8.280 nan 0.000 0.471 91 Y N 0.981 121.612 120.300 0.552 0.000 2.442 91 Y HA 0.519 5.373 4.550 0.506 0.000 0.344 91 Y C -0.173 175.922 175.900 0.326 0.000 0.976 91 Y CA -1.574 56.804 58.100 0.463 0.000 1.040 91 Y CB 1.253 40.042 38.460 0.548 0.000 1.228 91 Y HN 0.719 nan 8.280 nan 0.000 0.451 92 c N 0.161 118.815 118.600 0.089 0.000 2.365 92 c HA 0.936 5.810 4.570 0.506 0.000 0.349 92 c C 0.178 174.087 174.090 -0.302 0.000 1.191 92 c CA -0.764 55.209 56.329 -0.593 0.000 2.114 92 c CB 1.035 42.903 42.510 -1.070 0.000 2.367 92 c HN 0.851 nan 8.230 nan 0.000 0.530 93 S N 0.433 115.892 115.700 -0.403 0.000 2.547 93 S HA 0.578 5.352 4.470 0.506 0.000 0.270 93 S C -1.298 173.170 174.600 -0.220 0.000 1.150 93 S CA -0.614 57.328 58.200 -0.430 0.000 0.850 93 S CB 1.369 63.967 63.200 -1.002 0.000 1.118 93 S HN 1.043 nan 8.310 nan 0.000 0.461 94 R N 1.817 122.162 120.500 -0.259 0.000 2.294 94 R HA 0.620 5.264 4.340 0.506 0.000 0.319 94 R C -0.049 176.082 176.300 -0.282 0.000 0.984 94 R CA -0.287 55.643 56.100 -0.282 0.000 0.861 94 R CB 0.834 30.796 30.300 -0.562 0.000 1.104 94 R HN 0.710 nan 8.270 nan 0.000 0.451 95 G N 2.327 110.912 108.800 -0.359 0.000 2.482 95 G HA2 0.105 4.368 3.960 0.506 0.000 0.317 95 G HA3 0.105 4.368 3.960 0.506 0.000 0.317 95 G C -1.211 173.474 174.900 -0.359 0.000 1.241 95 G CA -0.531 44.058 45.100 -0.853 0.000 0.967 95 G HN 0.677 nan 8.290 nan 0.000 0.482 96 D N 1.553 121.763 120.400 -0.317 0.000 2.383 96 D HA 0.250 5.194 4.640 0.506 0.000 0.252 96 D C 1.389 177.566 176.300 -0.204 0.000 1.166 96 D CA 0.094 54.004 54.000 -0.151 0.000 0.879 96 D CB 1.731 42.466 40.800 -0.108 0.000 1.164 96 D HN 0.287 nan 8.370 nan 0.000 0.462 97 A N 4.397 127.085 122.820 -0.221 0.000 1.969 97 A HA -0.163 4.461 4.320 0.506 0.000 0.218 97 A C 1.672 179.225 177.584 -0.052 0.000 1.169 97 A CA 0.984 52.906 52.037 -0.193 0.000 0.635 97 A CB -0.472 18.383 19.000 -0.242 0.000 0.810 97 A HN 0.794 nan 8.150 nan 0.000 0.445 98 Y N -0.762 119.484 120.300 -0.089 0.000 2.231 98 Y HA -0.071 4.782 4.550 0.506 0.000 0.294 98 Y C 2.875 178.730 175.900 -0.074 0.000 1.120 98 Y CA 0.636 58.689 58.100 -0.079 0.000 1.141 98 Y CB 0.021 38.446 38.460 -0.059 0.000 1.022 98 Y HN 0.316 nan 8.280 nan 0.000 0.523 99 S N -0.394 115.357 115.700 0.087 0.000 2.339 99 S HA 0.125 4.899 4.470 0.506 0.000 0.189 99 S C -0.448 174.140 174.600 -0.021 0.000 0.966 99 S CA 0.245 58.461 58.200 0.025 0.000 0.925 99 S CB -0.261 62.951 63.200 0.019 0.000 0.890 99 S HN 0.027 nan 8.310 nan 0.000 0.539 100 F N 2.435 122.408 119.950 0.038 0.000 2.434 100 F HA 0.343 5.174 4.527 0.507 0.000 0.355 100 F C 0.634 176.483 175.800 0.083 0.000 1.115 100 F CA -1.085 56.880 58.000 -0.059 0.000 1.010 100 F CB 1.364 40.202 39.000 -0.270 0.000 1.234 100 F HN 0.281 nan 8.300 nan 0.000 0.439 101 D N 0.870 121.304 120.400 0.056 0.000 2.324 101 D HA 0.036 4.980 4.640 0.506 0.000 0.212 101 D C 0.181 176.557 176.300 0.128 0.000 0.984 101 D CA 0.643 54.705 54.000 0.103 0.000 0.885 101 D CB 0.217 41.008 40.800 -0.015 0.000 0.996 101 D HN 0.157 nan 8.370 nan 0.000 0.505 102 V N 1.134 121.011 119.914 -0.061 0.000 2.370 102 V HA 0.365 4.789 4.120 0.506 0.000 0.283 102 V C -1.147 174.901 176.094 -0.077 0.000 1.023 102 V CA -0.789 61.473 62.300 -0.063 0.000 0.857 102 V CB 1.073 32.714 31.823 -0.304 0.000 0.985 102 V HN 0.054 nan 8.190 nan 0.000 0.443 103 W N 2.269 123.531 121.300 -0.063 0.000 2.819 103 W HA 0.740 5.705 4.660 0.507 0.000 0.337 103 W C 0.595 177.130 176.519 0.027 0.000 1.077 103 W CA -0.566 56.762 57.345 -0.028 0.000 1.226 103 W CB 1.748 31.149 29.460 -0.098 0.000 1.419 103 W HN 0.760 nan 8.180 nan 0.000 0.502 104 G N 0.750 109.721 108.800 0.285 0.000 2.580 104 G HA2 0.562 4.826 3.960 0.506 0.000 0.278 104 G HA3 0.562 4.826 3.960 0.506 0.000 0.278 104 G C -0.454 174.646 174.900 0.334 0.000 1.212 104 G CA -0.610 44.634 45.100 0.239 0.000 0.939 104 G HN 0.694 nan 8.290 nan 0.000 0.513 105 A N -0.774 122.193 122.820 0.246 0.000 2.366 105 A HA 0.642 5.266 4.320 0.506 0.000 0.249 105 A C 1.051 178.798 177.584 0.271 0.000 1.084 105 A CA 0.307 52.491 52.037 0.246 0.000 0.794 105 A CB 0.030 19.119 19.000 0.147 0.000 1.034 105 A HN 1.413 nan 8.150 nan 0.000 0.491 106 G N 0.066 109.015 108.800 0.249 0.000 2.491 106 G HA2 0.465 4.729 3.960 0.506 0.000 0.242 106 G HA3 0.465 4.729 3.960 0.506 0.000 0.242 106 G C -0.201 174.676 174.900 -0.037 0.000 1.266 106 G CA 0.179 45.224 45.100 -0.093 0.000 0.844 106 G HN 0.721 nan 8.290 nan 0.000 0.571 107 T N 1.407 115.921 114.554 -0.065 0.000 2.840 107 T HA 0.417 5.071 4.350 0.506 0.000 0.287 107 T C 0.154 174.883 174.700 0.049 0.000 0.991 107 T CA -0.286 61.834 62.100 0.032 0.000 0.964 107 T CB 1.391 70.316 68.868 0.096 0.000 0.954 107 T HN 0.462 nan 8.240 nan 0.000 0.438 108 T N 3.066 117.641 114.554 0.035 0.000 2.832 108 T HA 0.455 5.109 4.350 0.506 0.000 0.296 108 T C -0.035 174.709 174.700 0.073 0.000 0.968 108 T CA -0.390 61.745 62.100 0.059 0.000 1.107 108 T CB 0.623 69.505 68.868 0.024 0.000 0.916 108 T HN 0.326 nan 8.240 nan 0.000 0.517 109 V N 4.142 124.140 119.914 0.140 0.000 2.443 109 V HA 0.413 4.837 4.120 0.506 0.000 0.293 109 V C 0.039 176.210 176.094 0.129 0.000 1.021 109 V CA -0.774 61.580 62.300 0.090 0.000 0.848 109 V CB 1.896 33.735 31.823 0.026 0.000 0.998 109 V HN 0.975 nan 8.190 nan 0.000 0.424 110 T N 4.407 119.021 114.554 0.100 0.000 2.792 110 T HA 0.534 5.188 4.350 0.506 0.000 0.280 110 T C -0.339 174.448 174.700 0.145 0.000 0.990 110 T CA -0.416 61.770 62.100 0.144 0.000 0.960 110 T CB 1.669 70.633 68.868 0.160 0.000 0.939 110 T HN 0.299 nan 8.240 nan 0.000 0.439 111 V N 3.380 123.379 119.914 0.142 0.000 2.328 111 V HA 0.737 5.161 4.120 0.506 0.000 0.278 111 V C 0.067 176.224 176.094 0.105 0.000 1.021 111 V CA -0.327 62.037 62.300 0.106 0.000 0.838 111 V CB 0.985 32.859 31.823 0.086 0.000 0.999 111 V HN 0.941 nan 8.190 nan 0.000 0.447 112 S N 3.473 119.229 115.700 0.093 0.000 2.565 112 S HA 0.703 5.477 4.470 0.506 0.000 0.269 112 S C 0.447 175.000 174.600 -0.078 0.000 1.153 112 S CA 0.271 58.476 58.200 0.008 0.000 0.835 112 S CB 2.092 65.314 63.200 0.037 0.000 1.122 112 S HN 0.872 nan 8.310 nan 0.000 0.462 113 A N 1.655 124.385 122.820 -0.151 0.000 2.275 113 A HA 0.704 5.328 4.320 0.506 0.000 0.212 113 A C 1.042 178.474 177.584 -0.254 0.000 1.201 113 A CA 0.584 52.530 52.037 -0.151 0.000 0.843 113 A CB -0.716 18.216 19.000 -0.112 0.000 0.873 113 A HN 1.324 nan 8.150 nan 0.000 0.492 114 A N 0.215 122.736 122.820 -0.498 0.000 2.445 114 A HA 0.480 5.104 4.320 0.506 0.000 0.242 114 A C 0.260 177.518 177.584 -0.544 0.000 1.075 114 A CA 0.029 51.633 52.037 -0.720 0.000 0.777 114 A CB 0.128 18.258 19.000 -1.449 0.000 1.013 114 A HN 0.334 nan 8.150 nan 0.000 0.493 115 K N 0.288 120.531 120.400 -0.261 0.000 2.123 115 K HA 0.468 5.091 4.320 0.506 0.000 0.248 115 K C -0.183 176.515 176.600 0.163 0.000 0.969 115 K CA -0.257 56.018 56.287 -0.020 0.000 0.882 115 K CB 1.096 33.592 32.500 -0.007 0.000 1.080 115 K HN 0.614 nan 8.250 nan 0.000 0.441 116 T N 2.676 117.382 114.554 0.253 0.000 2.822 116 T HA 0.081 4.734 4.350 0.506 0.000 0.288 116 T C -0.618 174.238 174.700 0.261 0.000 0.991 116 T CA 0.520 62.813 62.100 0.323 0.000 1.176 116 T CB -0.125 68.866 68.868 0.205 0.000 0.951 116 T HN 0.508 nan 8.240 nan 0.000 0.526 117 T N 2.974 117.728 114.554 0.333 0.000 2.879 117 T HA 0.610 5.264 4.350 0.506 0.000 0.290 117 T C 0.104 174.930 174.700 0.210 0.000 0.993 117 T CA -0.725 61.508 62.100 0.223 0.000 0.975 117 T CB 1.549 70.517 68.868 0.166 0.000 0.981 117 T HN 0.719 nan 8.240 nan 0.000 0.439 118 A N 5.003 127.912 122.820 0.147 0.000 2.407 118 A HA 0.674 5.298 4.320 0.506 0.000 0.248 118 A C -2.162 175.410 177.584 -0.020 0.000 1.082 118 A CA -1.210 50.874 52.037 0.079 0.000 0.785 118 A CB -0.187 18.862 19.000 0.082 0.000 1.020 118 A HN 0.551 nan 8.150 nan 0.000 0.489 119 P HA 0.275 nan 4.420 nan 0.000 0.279 119 P C -0.609 176.610 177.300 -0.136 0.000 1.252 119 P CA -0.335 62.713 63.100 -0.086 0.000 0.811 119 P CB 1.260 32.841 31.700 -0.199 0.000 1.035 120 S N 0.436 116.023 115.700 -0.189 0.000 2.457 120 S HA 0.345 5.119 4.470 0.506 0.000 0.289 120 S C -0.065 174.173 174.600 -0.602 0.000 1.163 120 S CA -0.552 57.416 58.200 -0.388 0.000 1.078 120 S CB 0.527 63.465 63.200 -0.436 0.000 0.987 120 S HN 0.189 nan 8.310 nan 0.000 0.482 121 V N 5.079 124.677 119.914 -0.527 0.000 2.334 121 V HA 0.373 4.796 4.120 0.506 0.000 0.281 121 V C -1.294 174.598 176.094 -0.338 0.000 1.016 121 V CA -0.674 61.393 62.300 -0.389 0.000 0.832 121 V CB 0.185 31.877 31.823 -0.218 0.000 0.999 121 V HN 0.743 nan 8.190 nan 0.000 0.439 122 Y N 6.483 126.789 120.300 0.010 0.000 2.341 122 Y HA 0.542 5.392 4.550 0.500 0.000 0.337 122 Y C -2.052 173.871 175.900 0.038 0.000 1.014 122 Y CA -3.388 54.727 58.100 0.026 0.000 1.111 122 Y CB 1.514 39.993 38.460 0.032 0.000 1.194 122 Y HN 0.413 nan 8.280 nan 0.000 0.462 123 P HA 0.264 nan 4.420 nan 0.000 0.285 123 P C -1.000 176.389 177.300 0.149 0.000 1.259 123 P CA -0.207 62.992 63.100 0.166 0.000 0.794 123 P CB 1.498 33.289 31.700 0.152 0.000 0.940 124 L N 2.586 123.889 121.223 0.134 0.000 2.301 124 L HA 0.576 5.219 4.340 0.506 0.000 0.278 124 L C 0.515 177.400 176.870 0.024 0.000 1.022 124 L CA -0.762 54.128 54.840 0.084 0.000 0.854 124 L CB 1.324 43.436 42.059 0.089 0.000 1.226 124 L HN 0.362 nan 8.230 nan 0.000 0.429 125 A N 4.524 127.362 122.820 0.030 0.000 2.306 125 A HA 0.822 5.446 4.320 0.506 0.000 0.314 125 A C -2.309 175.275 177.584 -0.001 0.000 1.164 125 A CA -1.442 50.594 52.037 -0.002 0.000 0.822 125 A CB 0.286 19.369 19.000 0.137 0.000 1.130 125 A HN 0.456 nan 8.150 nan 0.000 0.496 126 P HA 0.192 nan 4.420 nan 0.000 0.265 126 P C 0.215 177.549 177.300 0.058 0.000 1.187 126 P CA -0.092 63.007 63.100 -0.001 0.000 0.766 126 P CB 0.258 31.964 31.700 0.009 0.000 0.820 127 V N 0.852 120.789 119.914 0.038 0.000 3.319 127 V HA 0.091 4.515 4.120 0.506 0.000 0.303 127 V C 0.443 176.570 176.094 0.054 0.000 1.094 127 V CA -0.917 61.408 62.300 0.042 0.000 1.106 127 V CB 0.440 32.277 31.823 0.024 0.000 1.099 127 V HN 0.736 nan 8.190 nan 0.000 0.476 128 C N 3.665 122.992 119.300 0.046 0.000 2.677 128 C HA 0.577 5.340 4.460 0.506 0.000 0.398 128 C C 1.554 176.566 174.990 0.037 0.000 1.378 128 C CA 0.970 60.015 59.018 0.045 0.000 1.543 128 C CB -1.777 25.983 27.740 0.034 0.000 2.356 128 C HN 1.971 nan 8.230 nan 0.000 0.609 129 G N 4.774 113.601 108.800 0.044 0.000 2.284 129 G HA2 -0.147 4.116 3.960 0.506 0.000 0.201 129 G HA3 -0.147 4.116 3.960 0.506 0.000 0.201 129 G C 0.212 175.134 174.900 0.037 0.000 0.998 129 G CA 0.202 45.323 45.100 0.035 0.000 0.651 129 G HN 0.641 nan 8.290 nan 0.000 0.489 130 D N 1.377 121.803 120.400 0.044 0.000 2.615 130 D HA 0.251 5.195 4.640 0.506 0.000 0.236 130 D C 1.744 178.080 176.300 0.059 0.000 1.233 130 D CA 0.919 54.943 54.000 0.039 0.000 0.829 130 D CB 0.355 41.169 40.800 0.024 0.000 1.024 130 D HN 0.528 nan 8.370 nan 0.000 0.490 131 T N -3.519 111.085 114.554 0.084 0.000 3.084 131 T HA 0.030 4.684 4.350 0.506 0.000 0.270 131 T C 1.217 175.974 174.700 0.094 0.000 1.008 131 T CA -0.179 61.998 62.100 0.128 0.000 0.900 131 T CB 0.097 69.078 68.868 0.189 0.000 1.084 131 T HN -0.008 nan 8.240 nan 0.000 0.538 132 T N -1.414 113.176 114.554 0.060 0.000 3.252 132 T HA 0.556 5.210 4.350 0.506 0.000 0.286 132 T C 1.001 175.721 174.700 0.033 0.000 1.013 132 T CA -0.210 61.916 62.100 0.044 0.000 0.914 132 T CB 0.350 69.238 68.868 0.032 0.000 1.131 132 T HN 0.386 nan 8.240 nan 0.000 0.529 133 G N 1.431 110.251 108.800 0.034 0.000 2.525 133 G HA2 0.424 4.688 3.960 0.506 0.000 0.287 133 G HA3 0.424 4.688 3.960 0.506 0.000 0.287 133 G C 1.138 176.051 174.900 0.023 0.000 1.350 133 G CA -0.046 45.068 45.100 0.023 0.000 1.039 133 G HN 0.314 nan 8.290 nan 0.000 0.513 134 S N -1.320 114.390 115.700 0.016 0.000 2.402 134 S HA 0.027 4.801 4.470 0.506 0.000 0.229 134 S C 1.263 175.872 174.600 0.015 0.000 1.021 134 S CA 1.147 59.356 58.200 0.014 0.000 0.974 134 S CB -0.438 62.767 63.200 0.009 0.000 0.800 134 S HN 1.208 nan 8.310 nan 0.000 0.484 135 S N -0.466 115.241 115.700 0.011 0.000 2.632 135 S HA 0.789 5.563 4.470 0.506 0.000 0.289 135 S C -1.025 173.576 174.600 0.003 0.000 1.115 135 S CA -0.618 57.584 58.200 0.003 0.000 0.889 135 S CB 1.868 65.062 63.200 -0.011 0.000 1.116 135 S HN 0.623 nan 8.310 nan 0.000 0.486 136 V N 0.898 120.803 119.914 -0.015 0.000 2.789 136 V HA 0.742 5.166 4.120 0.506 0.000 0.311 136 V C -1.043 174.979 176.094 -0.120 0.000 1.073 136 V CA -0.122 62.157 62.300 -0.036 0.000 0.921 136 V CB 2.165 34.002 31.823 0.024 0.000 1.009 136 V HN 1.137 nan 8.190 nan 0.000 0.426 137 T N 7.776 122.247 114.554 -0.137 0.000 2.797 137 T HA 0.668 5.322 4.350 0.506 0.000 0.279 137 T C -0.496 174.049 174.700 -0.258 0.000 0.991 137 T CA -0.236 61.756 62.100 -0.179 0.000 0.979 137 T CB 1.025 69.838 68.868 -0.091 0.000 0.943 137 T HN 0.559 nan 8.240 nan 0.000 0.444 138 L N 1.605 122.615 121.223 -0.355 0.000 2.303 138 L HA 0.949 5.593 4.340 0.506 0.000 0.266 138 L C 0.596 177.346 176.870 -0.199 0.000 1.011 138 L CA -1.045 53.572 54.840 -0.371 0.000 0.818 138 L CB 2.122 43.833 42.059 -0.580 0.000 1.326 138 L HN 0.785 nan 8.230 nan 0.000 0.435 139 G N -0.882 107.929 108.800 0.018 0.000 2.727 139 G HA2 0.568 4.832 3.960 0.506 0.000 0.289 139 G HA3 0.568 4.832 3.960 0.506 0.000 0.289 139 G C -2.229 172.923 174.900 0.420 0.000 1.418 139 G CA -0.387 44.866 45.100 0.255 0.000 0.818 139 G HN 0.626 nan 8.290 nan 0.000 0.486 140 c N 0.284 119.109 118.600 0.374 0.000 2.642 140 c HA 0.697 5.571 4.570 0.506 0.000 0.344 140 c C -1.319 172.859 174.090 0.146 0.000 1.110 140 c CA -0.691 55.752 56.329 0.189 0.000 1.298 140 c CB 0.379 42.865 42.510 -0.040 0.000 1.827 140 c HN 0.805 nan 8.230 nan 0.000 0.467 141 L N 7.018 128.324 121.223 0.139 0.000 2.298 141 L HA 0.746 5.389 4.340 0.506 0.000 0.284 141 L C -0.694 176.221 176.870 0.075 0.000 1.013 141 L CA 0.019 54.950 54.840 0.152 0.000 0.824 141 L CB 1.619 43.818 42.059 0.234 0.000 1.221 141 L HN 0.521 nan 8.230 nan 0.000 0.418 142 V N 5.549 125.498 119.914 0.059 0.000 2.311 142 V HA 0.482 4.906 4.120 0.506 0.000 0.275 142 V C -0.024 176.150 176.094 0.134 0.000 1.022 142 V CA -0.662 61.637 62.300 -0.001 0.000 0.830 142 V CB 0.926 32.715 31.823 -0.056 0.000 1.012 142 V HN 0.738 nan 8.190 nan 0.000 0.452 143 K N 3.107 123.548 120.400 0.069 0.000 2.316 143 K HA 0.651 5.275 4.320 0.506 0.000 0.251 143 K C 0.631 177.304 176.600 0.122 0.000 0.934 143 K CA 0.066 56.435 56.287 0.138 0.000 0.802 143 K CB 1.759 34.370 32.500 0.186 0.000 1.171 143 K HN 0.925 nan 8.250 nan 0.000 0.426 144 G N 3.224 112.087 108.800 0.106 0.000 2.289 144 G HA2 -0.265 3.999 3.960 0.506 0.000 0.280 144 G HA3 -0.265 3.999 3.960 0.506 0.000 0.280 144 G C -0.824 174.142 174.900 0.109 0.000 1.089 144 G CA 0.878 46.015 45.100 0.063 0.000 0.939 144 G HN 0.619 nan 8.290 nan 0.000 0.499 145 Y N -2.029 118.294 120.300 0.038 0.000 2.587 145 Y HA 0.892 5.745 4.550 0.506 0.000 0.337 145 Y C -0.463 175.592 175.900 0.257 0.000 1.065 145 Y CA -3.183 54.908 58.100 -0.015 0.000 1.126 145 Y CB 1.574 39.839 38.460 -0.325 0.000 1.279 145 Y HN 0.515 nan 8.280 nan 0.000 0.489 146 F N 3.150 123.246 119.950 0.244 0.000 2.669 146 F HA 0.586 5.417 4.527 0.505 0.000 0.315 146 F C -3.089 172.960 175.800 0.415 0.000 1.109 146 F CA -1.796 56.396 58.000 0.320 0.000 1.028 146 F CB 2.241 41.337 39.000 0.159 0.000 1.287 146 F HN 0.483 nan 8.300 nan 0.000 0.452 147 P HA 0.269 nan 4.420 nan 0.000 0.314 147 P C -1.029 176.193 177.300 -0.131 0.000 1.306 147 P CA -0.290 62.294 63.100 -0.860 0.000 0.782 147 P CB 1.297 32.371 31.700 -1.043 0.000 1.337 148 E N 0.218 120.203 120.200 -0.358 0.000 2.392 148 E HA 0.225 4.879 4.350 0.506 0.000 0.259 148 E C -1.679 174.860 176.600 -0.101 0.000 1.108 148 E CA -0.728 55.543 56.400 -0.215 0.000 0.916 148 E CB -0.129 29.306 29.700 -0.441 0.000 0.989 148 E HN 0.457 nan 8.360 nan 0.000 0.432 149 P HA 0.412 nan 4.420 nan 0.000 0.321 149 P C -1.030 176.276 177.300 0.009 0.000 1.277 149 P CA -0.568 62.524 63.100 -0.013 0.000 0.839 149 P CB 1.335 33.002 31.700 -0.056 0.000 1.352 150 V N -4.763 115.089 119.914 -0.104 0.000 3.040 150 V HA 0.781 5.204 4.120 0.506 0.000 0.312 150 V C -0.648 175.362 176.094 -0.140 0.000 1.115 150 V CA -0.572 61.619 62.300 -0.182 0.000 0.998 150 V CB 1.429 32.955 31.823 -0.494 0.000 1.042 150 V HN 0.501 nan 8.190 nan 0.000 0.433 151 T N 4.117 118.592 114.554 -0.132 0.000 2.791 151 T HA 0.634 5.288 4.350 0.506 0.000 0.288 151 T C -0.704 173.910 174.700 -0.144 0.000 0.999 151 T CA -0.125 61.908 62.100 -0.112 0.000 0.952 151 T CB 0.982 69.797 68.868 -0.088 0.000 0.938 151 T HN 0.852 nan 8.240 nan 0.000 0.444 152 L N 4.462 125.596 121.223 -0.148 0.000 2.341 152 L HA 0.820 5.464 4.340 0.506 0.000 0.278 152 L C -0.116 176.630 176.870 -0.207 0.000 1.005 152 L CA -0.267 54.445 54.840 -0.213 0.000 0.818 152 L CB 1.550 43.473 42.059 -0.228 0.000 1.259 152 L HN 0.798 nan 8.230 nan 0.000 0.418 153 T N -0.709 113.684 114.554 -0.270 0.000 2.865 153 T HA 0.566 5.220 4.350 0.506 0.000 0.294 153 T C -1.355 173.156 174.700 -0.316 0.000 1.119 153 T CA -0.666 61.324 62.100 -0.184 0.000 1.007 153 T CB 1.240 70.061 68.868 -0.078 0.000 1.225 153 T HN 0.559 nan 8.240 nan 0.000 0.515 154 W N 0.732 122.016 121.300 -0.026 0.000 2.587 154 W HA 0.548 5.505 4.660 0.496 0.000 0.324 154 W C -0.016 176.495 176.519 -0.013 0.000 1.040 154 W CA -0.351 56.981 57.345 -0.020 0.000 1.222 154 W CB 1.109 30.552 29.460 -0.029 0.000 1.381 154 W HN 0.833 nan 8.180 nan 0.000 0.483 155 N N 1.829 120.670 118.700 0.234 0.000 2.727 155 N HA -0.254 4.790 4.740 0.506 0.000 0.249 155 N C 0.321 175.880 175.510 0.081 0.000 1.048 155 N CA 1.693 54.828 53.050 0.142 0.000 0.714 155 N CB -1.603 36.970 38.487 0.143 0.000 0.959 155 N HN 0.521 nan 8.380 nan 0.000 0.544 156 S N -3.630 112.098 115.700 0.045 0.000 3.270 156 S HA -0.181 4.593 4.470 0.506 0.000 0.293 156 S C 1.384 175.994 174.600 0.018 0.000 1.278 156 S CA 1.844 60.053 58.200 0.015 0.000 1.038 156 S CB -1.453 61.756 63.200 0.015 0.000 1.218 156 S HN 1.672 nan 8.310 nan 0.000 0.659 157 G N -0.426 108.399 108.800 0.043 0.000 2.238 157 G HA2 -0.287 3.977 3.960 0.506 0.000 0.217 157 G HA3 -0.287 3.977 3.960 0.506 0.000 0.217 157 G C 0.918 175.846 174.900 0.046 0.000 0.996 157 G CA 0.865 45.989 45.100 0.039 0.000 0.632 157 G HN 1.571 nan 8.290 nan 0.000 0.503 158 S N -0.652 115.078 115.700 0.049 0.000 2.423 158 S HA 0.286 5.060 4.470 0.506 0.000 0.231 158 S C 1.087 175.714 174.600 0.044 0.000 1.014 158 S CA 1.265 59.489 58.200 0.040 0.000 0.965 158 S CB 0.140 63.364 63.200 0.039 0.000 0.785 158 S HN 1.036 nan 8.310 nan 0.000 0.495 159 L N 2.928 124.195 121.223 0.073 0.000 2.270 159 L HA 0.498 5.142 4.340 0.506 0.000 0.286 159 L C 0.847 177.756 176.870 0.064 0.000 1.059 159 L CA 0.054 54.929 54.840 0.059 0.000 0.839 159 L CB 0.939 43.050 42.059 0.086 0.000 1.221 159 L HN 0.364 nan 8.230 nan 0.000 0.431 160 S N 0.255 115.965 115.700 0.016 0.000 2.613 160 S HA 0.168 4.942 4.470 0.506 0.000 0.235 160 S C 0.649 175.220 174.600 -0.049 0.000 1.073 160 S CA 0.274 58.476 58.200 0.004 0.000 0.899 160 S CB -0.159 63.042 63.200 0.001 0.000 0.818 160 S HN 0.589 nan 8.310 nan 0.000 0.484 161 S N 0.979 116.642 115.700 -0.062 0.000 2.580 161 S HA 0.579 5.353 4.470 0.506 0.000 0.274 161 S C 1.202 175.718 174.600 -0.140 0.000 1.329 161 S CA 0.103 58.248 58.200 -0.092 0.000 1.036 161 S CB 0.431 63.592 63.200 -0.065 0.000 0.919 161 S HN 1.664 nan 8.310 nan 0.000 0.515 162 G N 0.471 109.160 108.800 -0.184 0.000 2.153 162 G HA2 -0.200 4.063 3.960 0.506 0.000 0.252 162 G HA3 -0.200 4.063 3.960 0.506 0.000 0.252 162 G C -0.088 174.616 174.900 -0.327 0.000 0.994 162 G CA 0.087 45.051 45.100 -0.226 0.000 0.698 162 G HN 1.083 nan 8.290 nan 0.000 0.521 163 V N 1.495 121.191 119.914 -0.364 0.000 2.547 163 V HA 0.661 5.084 4.120 0.506 0.000 0.299 163 V C -0.068 175.743 176.094 -0.472 0.000 1.040 163 V CA -0.897 61.222 62.300 -0.302 0.000 0.913 163 V CB 1.784 33.561 31.823 -0.076 0.000 0.992 163 V HN 0.357 nan 8.190 nan 0.000 0.449 164 H N 1.871 120.908 119.070 -0.056 0.000 3.013 164 H HA 0.391 5.249 4.556 0.503 0.000 0.326 164 H C -0.676 174.471 175.328 -0.301 0.000 0.973 164 H CA -0.370 55.526 56.048 -0.253 0.000 1.369 164 H CB 1.977 31.552 29.762 -0.312 0.000 1.598 164 H HN 0.551 nan 8.280 nan 0.000 0.518 165 T N 4.812 119.247 114.554 -0.198 0.000 2.758 165 T HA 0.357 5.011 4.350 0.506 0.000 0.285 165 T C 0.136 174.692 174.700 -0.239 0.000 0.981 165 T CA -0.483 61.575 62.100 -0.070 0.000 0.965 165 T CB 0.272 69.152 68.868 0.019 0.000 0.927 165 T HN 0.153 nan 8.240 nan 0.000 0.448 166 F N 3.251 123.267 119.950 0.110 0.000 2.379 166 F HA 0.458 5.285 4.527 0.501 0.000 0.332 166 F C -1.806 174.041 175.800 0.079 0.000 1.096 166 F CA -2.684 55.368 58.000 0.087 0.000 1.105 166 F CB 0.011 39.059 39.000 0.080 0.000 1.189 166 F HN 0.323 nan 8.300 nan 0.000 0.515 167 P HA 0.158 nan 4.420 nan 0.000 0.266 167 P C -0.793 176.617 177.300 0.183 0.000 1.195 167 P CA -0.223 62.972 63.100 0.158 0.000 0.768 167 P CB 0.450 32.226 31.700 0.128 0.000 0.838 168 A N 2.665 125.584 122.820 0.166 0.000 2.425 168 A HA 0.466 5.090 4.320 0.506 0.000 0.242 168 A C 0.166 177.873 177.584 0.204 0.000 1.077 168 A CA -0.078 52.082 52.037 0.205 0.000 0.781 168 A CB -0.114 19.012 19.000 0.209 0.000 1.020 168 A HN 0.467 nan 8.150 nan 0.000 0.494 169 V N -0.078 119.952 119.914 0.194 0.000 2.914 169 V HA 0.646 5.070 4.120 0.506 0.000 0.314 169 V C -0.451 175.695 176.094 0.087 0.000 1.084 169 V CA -1.303 61.079 62.300 0.137 0.000 0.963 169 V CB 1.571 33.443 31.823 0.081 0.000 1.025 169 V HN 0.692 nan 8.190 nan 0.000 0.432 170 L N 2.844 124.067 121.223 0.001 0.000 2.349 170 L HA 0.557 5.201 4.340 0.506 0.000 0.275 170 L C 0.003 176.809 176.870 -0.106 0.000 1.115 170 L CA 0.678 55.422 54.840 -0.160 0.000 0.820 170 L CB 0.883 42.832 42.059 -0.183 0.000 1.135 170 L HN 1.042 nan 8.230 nan 0.000 0.445 171 Q N 1.839 121.557 119.800 -0.136 0.000 2.350 171 Q HA 0.246 4.890 4.340 0.506 0.000 0.255 171 Q C -0.519 175.423 176.000 -0.096 0.000 0.951 171 Q CA -0.233 55.521 55.803 -0.081 0.000 0.751 171 Q CB 0.999 29.714 28.738 -0.039 0.000 1.296 171 Q HN 0.718 nan 8.270 nan 0.000 0.453 172 S N 3.745 119.394 115.700 -0.086 0.000 3.783 172 S HA -0.176 4.597 4.470 0.506 0.000 0.360 172 S C -0.095 174.428 174.600 -0.128 0.000 1.006 172 S CA 1.135 59.283 58.200 -0.086 0.000 1.115 172 S CB -1.225 61.938 63.200 -0.061 0.000 0.893 172 S HN 1.104 nan 8.310 nan 0.000 0.475 173 D N -1.400 118.903 120.400 -0.161 0.000 3.067 173 D HA -0.208 4.736 4.640 0.506 0.000 0.216 173 D C -0.003 176.121 176.300 -0.293 0.000 1.162 173 D CA 1.946 55.814 54.000 -0.220 0.000 0.960 173 D CB -0.636 40.042 40.800 -0.203 0.000 1.129 173 D HN 0.685 nan 8.370 nan 0.000 0.408 174 L N -0.576 120.487 121.223 -0.266 0.000 2.319 174 L HA 0.549 5.193 4.340 0.506 0.000 0.267 174 L C 0.026 176.652 176.870 -0.405 0.000 1.011 174 L CA -1.146 53.540 54.840 -0.257 0.000 0.818 174 L CB 1.039 43.029 42.059 -0.114 0.000 1.316 174 L HN -0.164 nan 8.230 nan 0.000 0.432 175 Y N -0.237 119.855 120.300 -0.346 0.000 2.320 175 Y HA 0.427 5.280 4.550 0.505 0.000 0.324 175 Y C 0.319 175.954 175.900 -0.441 0.000 1.190 175 Y CA -0.264 57.511 58.100 -0.542 0.000 1.215 175 Y CB 1.658 39.480 38.460 -1.063 0.000 1.221 175 Y HN 0.354 nan 8.280 nan 0.000 0.486 176 T N 4.580 119.154 114.554 0.033 0.000 2.921 176 T HA 0.593 5.247 4.350 0.506 0.000 0.297 176 T C -1.440 173.401 174.700 0.234 0.000 1.013 176 T CA -0.694 61.501 62.100 0.160 0.000 0.990 176 T CB 1.065 69.993 68.868 0.099 0.000 1.023 176 T HN 0.583 nan 8.240 nan 0.000 0.447 177 L N 2.461 123.855 121.223 0.286 0.000 2.376 177 L HA 0.921 5.565 4.340 0.506 0.000 0.258 177 L C -0.873 176.114 176.870 0.195 0.000 1.013 177 L CA -0.488 54.500 54.840 0.246 0.000 0.822 177 L CB 2.109 44.329 42.059 0.269 0.000 1.388 177 L HN 0.799 nan 8.230 nan 0.000 0.413 178 S N 1.358 117.197 115.700 0.230 0.000 2.627 178 S HA 0.835 5.609 4.470 0.506 0.000 0.283 178 S C -0.949 173.888 174.600 0.395 0.000 1.127 178 S CA -0.639 57.705 58.200 0.240 0.000 0.863 178 S CB 1.819 65.106 63.200 0.146 0.000 1.121 178 S HN 0.771 nan 8.310 nan 0.000 0.479 179 S N 0.550 116.485 115.700 0.393 0.000 2.543 179 S HA 0.748 5.522 4.470 0.506 0.000 0.271 179 S C -1.060 173.886 174.600 0.576 0.000 1.148 179 S CA -0.355 58.144 58.200 0.498 0.000 0.914 179 S CB 1.302 64.736 63.200 0.389 0.000 1.096 179 S HN 1.541 nan 8.310 nan 0.000 0.471 180 S N 2.414 118.406 115.700 0.486 0.000 2.566 180 S HA 0.881 5.655 4.470 0.506 0.000 0.298 180 S C -0.986 173.563 174.600 -0.085 0.000 1.083 180 S CA -0.743 57.595 58.200 0.230 0.000 0.978 180 S CB 1.635 64.984 63.200 0.248 0.000 1.073 180 S HN 1.107 nan 8.310 nan 0.000 0.491 181 V N 1.578 121.204 119.914 -0.480 0.000 2.760 181 V HA 0.725 5.149 4.120 0.506 0.000 0.309 181 V C -1.131 174.695 176.094 -0.447 0.000 1.077 181 V CA -0.113 61.775 62.300 -0.686 0.000 0.910 181 V CB 2.269 33.210 31.823 -1.471 0.000 1.008 181 V HN 1.146 nan 8.190 nan 0.000 0.424 182 T N 6.126 120.503 114.554 -0.295 0.000 2.792 182 T HA 0.709 5.363 4.350 0.506 0.000 0.280 182 T C -0.531 174.068 174.700 -0.167 0.000 0.990 182 T CA -0.305 61.680 62.100 -0.192 0.000 0.960 182 T CB 1.344 70.155 68.868 -0.096 0.000 0.939 182 T HN 1.097 nan 8.240 nan 0.000 0.439 183 V N 0.375 120.206 119.914 -0.138 0.000 3.141 183 V HA 0.860 5.284 4.120 0.506 0.000 0.312 183 V C 0.295 176.371 176.094 -0.030 0.000 1.157 183 V CA -1.335 60.915 62.300 -0.082 0.000 1.041 183 V CB 1.369 33.147 31.823 -0.075 0.000 1.071 183 V HN 0.906 nan 8.190 nan 0.000 0.441 184 T N -0.812 113.738 114.554 -0.006 0.000 2.928 184 T HA 0.124 4.778 4.350 0.506 0.000 0.305 184 T C 1.345 176.071 174.700 0.044 0.000 1.035 184 T CA 0.764 62.873 62.100 0.014 0.000 1.145 184 T CB 0.927 69.803 68.868 0.014 0.000 0.963 184 T HN 1.373 nan 8.240 nan 0.000 0.545 185 S N 2.335 118.063 115.700 0.047 0.000 2.392 185 S HA -0.203 4.571 4.470 0.506 0.000 0.232 185 S C 2.145 176.795 174.600 0.083 0.000 1.041 185 S CA 1.884 60.129 58.200 0.075 0.000 1.026 185 S CB -0.974 62.259 63.200 0.055 0.000 0.845 185 S HN 0.995 nan 8.310 nan 0.000 0.465 186 S N -0.604 115.129 115.700 0.055 0.000 2.489 186 S HA -0.001 4.773 4.470 0.506 0.000 0.228 186 S C 1.744 176.375 174.600 0.051 0.000 0.995 186 S CA 1.072 59.297 58.200 0.041 0.000 0.934 186 S CB -0.817 62.397 63.200 0.024 0.000 0.771 186 S HN 0.541 nan 8.310 nan 0.000 0.522 187 T N 0.709 115.310 114.554 0.078 0.000 2.668 187 T HA -0.023 4.631 4.350 0.506 0.000 0.262 187 T C 0.190 174.980 174.700 0.151 0.000 1.045 187 T CA 1.061 63.218 62.100 0.096 0.000 1.152 187 T CB -0.251 68.672 68.868 0.092 0.000 0.864 187 T HN 0.699 nan 8.240 nan 0.000 0.419 188 W N 3.448 124.741 121.300 -0.012 0.000 2.496 188 W HA 0.412 5.089 4.660 0.029 0.000 0.327 188 W C -2.093 174.426 176.519 -0.001 0.000 1.086 188 W CA -2.294 55.048 57.345 -0.006 0.000 1.222 188 W CB 1.183 30.635 29.460 -0.013 0.000 1.304 188 W HN -0.065 nan 8.180 nan 0.000 0.547 189 P HA -0.006 nan 4.420 nan 0.000 0.262 189 P C 1.130 178.204 177.300 -0.376 0.000 1.304 189 P CA 0.477 62.933 63.100 -1.074 0.000 0.859 189 P CB 0.816 31.668 31.700 -1.414 0.000 1.310 190 S N -0.278 115.299 115.700 -0.204 0.000 2.383 190 S HA -0.128 4.646 4.470 0.506 0.000 0.229 190 S C 0.958 175.532 174.600 -0.043 0.000 1.030 190 S CA 1.237 59.376 58.200 -0.101 0.000 1.002 190 S CB -0.297 62.868 63.200 -0.058 0.000 0.829 190 S HN 0.259 nan 8.310 nan 0.000 0.467 191 Q N 1.225 121.029 119.800 0.006 0.000 2.274 191 Q HA 0.446 5.090 4.340 0.506 0.000 0.260 191 Q C -0.368 175.708 176.000 0.127 0.000 0.974 191 Q CA -0.377 55.462 55.803 0.060 0.000 0.876 191 Q CB 1.877 30.661 28.738 0.077 0.000 1.297 191 Q HN 0.442 nan 8.270 nan 0.000 0.446 192 S N 2.286 118.062 115.700 0.126 0.000 2.580 192 S HA 0.552 5.326 4.470 0.506 0.000 0.274 192 S C -0.172 174.569 174.600 0.235 0.000 1.329 192 S CA -0.580 57.734 58.200 0.191 0.000 1.036 192 S CB 0.603 63.883 63.200 0.133 0.000 0.919 192 S HN 0.489 nan 8.310 nan 0.000 0.515 193 I N 2.355 123.109 120.570 0.307 0.000 2.466 193 I HA 0.408 4.882 4.170 0.506 0.000 0.289 193 I C -0.365 175.929 176.117 0.295 0.000 1.026 193 I CA -0.227 61.228 61.300 0.258 0.000 1.078 193 I CB 1.403 39.480 38.000 0.128 0.000 1.249 193 I HN 0.759 nan 8.210 nan 0.000 0.429 194 T N 4.218 118.957 114.554 0.309 0.000 2.886 194 T HA 0.238 4.892 4.350 0.506 0.000 0.292 194 T C -0.630 174.143 174.700 0.121 0.000 1.012 194 T CA -0.360 61.867 62.100 0.211 0.000 0.982 194 T CB 2.066 71.002 68.868 0.114 0.000 1.018 194 T HN 0.678 nan 8.240 nan 0.000 0.451 195 c N 4.400 122.922 118.600 -0.129 0.000 2.325 195 c HA 0.547 5.421 4.570 0.506 0.000 0.347 195 c C -0.130 173.746 174.090 -0.357 0.000 1.263 195 c CA -0.732 55.225 56.329 -0.619 0.000 1.806 195 c CB -1.723 40.368 42.510 -0.698 0.000 2.405 195 c HN 0.918 nan 8.230 nan 0.000 0.537 196 N N 4.009 122.493 118.700 -0.360 0.000 2.424 196 N HA 0.592 5.636 4.740 0.506 0.000 0.271 196 N C -1.310 174.056 175.510 -0.239 0.000 0.985 196 N CA -0.524 52.394 53.050 -0.220 0.000 0.921 196 N CB 1.735 40.135 38.487 -0.145 0.000 1.149 196 N HN 0.426 nan 8.380 nan 0.000 0.492 197 V N 1.141 120.938 119.914 -0.195 0.000 2.444 197 V HA 0.773 5.197 4.120 0.506 0.000 0.294 197 V C -0.405 175.606 176.094 -0.139 0.000 1.022 197 V CA -0.830 61.354 62.300 -0.194 0.000 0.850 197 V CB 1.282 32.972 31.823 -0.222 0.000 0.992 197 V HN 0.802 nan 8.190 nan 0.000 0.426 198 A N 3.252 125.998 122.820 -0.123 0.000 2.318 198 A HA 0.709 5.333 4.320 0.506 0.000 0.324 198 A C -0.603 176.956 177.584 -0.041 0.000 1.170 198 A CA -0.479 51.512 52.037 -0.075 0.000 0.810 198 A CB 0.706 19.662 19.000 -0.073 0.000 1.198 198 A HN 0.986 nan 8.150 nan 0.000 0.484 199 H N 4.426 123.413 119.070 -0.137 0.000 2.791 199 H HA 0.267 5.128 4.556 0.507 0.000 0.272 199 H C -2.258 173.022 175.328 -0.080 0.000 1.188 199 H CA -1.913 54.053 56.048 -0.136 0.000 1.436 199 H CB 1.559 31.241 29.762 -0.133 0.000 1.467 199 H HN 0.391 nan 8.280 nan 0.000 0.500 200 P HA -0.257 nan 4.420 nan 0.000 0.216 200 P C 1.503 178.627 177.300 -0.292 0.000 1.167 200 P CA 2.482 65.450 63.100 -0.219 0.000 0.914 200 P CB 0.152 31.748 31.700 -0.173 0.000 0.793 201 A N -0.235 122.294 122.820 -0.485 0.000 1.940 201 A HA -0.271 4.353 4.320 0.506 0.000 0.221 201 A C 2.157 179.609 177.584 -0.220 0.000 1.190 201 A CA 2.945 54.761 52.037 -0.369 0.000 0.647 201 A CB -1.667 17.072 19.000 -0.435 0.000 0.821 201 A HN 0.407 nan 8.150 nan 0.000 0.457 202 S N -2.219 113.344 115.700 -0.227 0.000 2.572 202 S HA 0.323 5.097 4.470 0.506 0.000 0.228 202 S C 0.559 175.154 174.600 -0.008 0.000 0.963 202 S CA 0.713 58.911 58.200 -0.003 0.000 0.939 202 S CB -0.226 63.082 63.200 0.181 0.000 0.804 202 S HN 0.826 nan 8.310 nan 0.000 0.480 203 S N 1.679 117.345 115.700 -0.056 0.000 3.549 203 S HA -0.139 4.634 4.470 0.506 0.000 0.366 203 S C 0.367 174.960 174.600 -0.011 0.000 1.012 203 S CA 1.032 59.210 58.200 -0.036 0.000 1.141 203 S CB -2.443 60.742 63.200 -0.025 0.000 0.910 203 S HN 1.095 nan 8.310 nan 0.000 0.471 204 T N -1.513 113.045 114.554 0.006 0.000 2.823 204 T HA 0.740 5.394 4.350 0.506 0.000 0.279 204 T C -0.838 173.859 174.700 -0.004 0.000 0.998 204 T CA -0.947 61.162 62.100 0.015 0.000 0.994 204 T CB 2.158 71.054 68.868 0.047 0.000 0.960 204 T HN 0.154 nan 8.240 nan 0.000 0.448 205 K N 2.358 122.746 120.400 -0.020 0.000 2.545 205 K HA 0.615 5.239 4.320 0.506 0.000 0.252 205 K C -1.742 174.832 176.600 -0.044 0.000 0.948 205 K CA -0.755 55.509 56.287 -0.038 0.000 0.827 205 K CB 1.384 33.863 32.500 -0.035 0.000 1.128 205 K HN 0.600 nan 8.250 nan 0.000 0.429 206 V N 4.189 124.064 119.914 -0.066 0.000 2.495 206 V HA 0.472 4.896 4.120 0.506 0.000 0.298 206 V C -0.902 175.143 176.094 -0.082 0.000 1.031 206 V CA -0.823 61.436 62.300 -0.069 0.000 0.871 206 V CB 1.882 33.653 31.823 -0.087 0.000 0.988 206 V HN 0.765 nan 8.190 nan 0.000 0.432 207 D N 3.778 124.143 120.400 -0.058 0.000 2.391 207 D HA 0.458 5.402 4.640 0.506 0.000 0.245 207 D C -0.571 175.709 176.300 -0.034 0.000 1.069 207 D CA -0.625 53.342 54.000 -0.056 0.000 0.831 207 D CB 2.640 43.421 40.800 -0.030 0.000 1.204 207 D HN 0.274 nan 8.370 nan 0.000 0.503 208 K N 1.953 122.328 120.400 -0.042 0.000 2.450 208 K HA 0.261 4.885 4.320 0.506 0.000 0.257 208 K C -0.635 175.996 176.600 0.053 0.000 0.953 208 K CA -0.583 55.705 56.287 0.003 0.000 0.844 208 K CB 1.051 33.545 32.500 -0.010 0.000 1.103 208 K HN 0.080 nan 8.250 nan 0.000 0.429 209 K N 3.894 124.346 120.400 0.088 0.000 2.249 209 K HA 0.311 4.935 4.320 0.506 0.000 0.280 209 K C -0.109 176.602 176.600 0.186 0.000 1.033 209 K CA -0.601 55.771 56.287 0.142 0.000 0.946 209 K CB 0.764 33.342 32.500 0.130 0.000 1.005 209 K HN 0.394 nan 8.250 nan 0.000 0.469 210 I N 3.594 124.315 120.570 0.252 0.000 2.301 210 I HA 0.172 4.646 4.170 0.506 0.000 0.292 210 I C 0.225 176.620 176.117 0.463 0.000 1.046 210 I CA 0.036 61.498 61.300 0.270 0.000 1.282 210 I CB 0.449 38.536 38.000 0.146 0.000 1.409 210 I HN 0.616 nan 8.210 nan 0.000 0.484 211 E N 6.916 127.349 120.200 0.389 0.000 2.244 211 E HA 0.499 5.153 4.350 0.506 0.000 0.266 211 E C -2.363 174.484 176.600 0.411 0.000 0.914 211 E CA -1.831 54.803 56.400 0.389 0.000 0.794 211 E CB 1.623 31.436 29.700 0.188 0.000 1.210 211 E HN 0.317 nan 8.360 nan 0.000 0.414 212 P HA -0.105 nan 4.420 nan 0.000 0.269 212 P C -0.609 176.778 177.300 0.144 0.000 1.211 212 P CA 0.265 63.470 63.100 0.174 0.000 0.781 212 P CB 0.365 32.002 31.700 -0.106 0.000 0.877 213 R N 0.000 120.582 120.500 0.137 0.000 2.786 213 R HA 0.000 4.644 4.340 0.506 0.000 0.208 213 R CA 0.000 56.155 56.100 0.092 0.000 0.921 213 R CB 0.000 30.332 30.300 0.053 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535