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 1edh_1_B DATA FIRST_RESID 3 DATA SEQUENCE VIPPISCPEN EKGEFPKNLV QIKSNRDKET KVFYSITGQG ADKPPVGVFI DATA SEQUENCE IERETGWLKV TQPLDREAIA KYILYSHAVS SNGEAVEDPM EIVITVTDQN DATA SEQUENCE DNRPEFTQEV FEGSVAEGAV PGTSVMKVSA TDADDDVNTY NAAIAYTIVS DATA SEQUENCE QDPELPHKNM FTVNRDTGVI SVLTSGLDRE SYPTYTLVVQ AADLQGEGLS DATA SEQUENCE TTAKAVITVK D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.044 176.094 -0.084 0.000 1.182 3 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 3 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 4 I N 2.699 123.214 120.570 -0.092 0.000 2.656 4 I HA 0.902 5.056 4.170 -0.027 0.000 0.292 4 I C -2.365 173.699 176.117 -0.088 0.000 1.144 4 I CA -1.542 59.697 61.300 -0.102 0.000 1.038 4 I CB 2.370 40.294 38.000 -0.127 0.000 1.244 4 I HN 0.967 nan 8.210 nan 0.000 0.420 5 P HA 0.491 nan 4.420 nan 0.000 0.289 5 P C -2.806 174.455 177.300 -0.065 0.000 1.299 5 P CA -1.129 61.934 63.100 -0.062 0.000 0.766 5 P CB -0.591 31.078 31.700 -0.051 0.000 1.226 6 P HA 0.287 nan 4.420 nan 0.000 0.272 6 P C -0.443 176.829 177.300 -0.046 0.000 1.223 6 P CA 0.257 63.328 63.100 -0.049 0.000 0.784 6 P CB 0.353 32.034 31.700 -0.032 0.000 0.923 7 I N 1.021 121.561 120.570 -0.051 0.000 2.509 7 I HA 0.336 4.490 4.170 -0.027 0.000 0.293 7 I C 0.065 176.175 176.117 -0.012 0.000 1.020 7 I CA -0.307 60.968 61.300 -0.041 0.000 1.088 7 I CB 1.919 39.871 38.000 -0.080 0.000 1.267 7 I HN 0.220 nan 8.210 nan 0.000 0.430 8 S N 3.776 119.485 115.700 0.015 0.000 2.568 8 S HA 0.647 5.101 4.470 -0.027 0.000 0.293 8 S C -1.410 173.232 174.600 0.070 0.000 1.089 8 S CA -0.546 57.679 58.200 0.042 0.000 0.945 8 S CB 2.296 65.516 63.200 0.034 0.000 1.077 8 S HN 0.726 nan 8.310 nan 0.000 0.485 9 C N 3.356 122.716 119.300 0.100 0.000 2.871 9 C HA 0.605 5.049 4.460 -0.027 0.000 0.378 9 C C -3.072 171.988 174.990 0.117 0.000 1.052 9 C CA -1.575 57.516 59.018 0.121 0.000 1.250 9 C CB 1.008 28.857 27.740 0.182 0.000 1.689 9 C HN 0.606 nan 8.230 nan 0.000 0.506 10 P HA 0.257 nan 4.420 nan 0.000 0.275 10 P C -0.729 176.631 177.300 0.100 0.000 1.227 10 P CA 0.173 63.323 63.100 0.084 0.000 0.781 10 P CB 0.531 32.270 31.700 0.065 0.000 0.906 11 E N 2.125 122.378 120.200 0.089 0.000 2.371 11 E HA 0.124 4.458 4.350 -0.027 0.000 0.257 11 E C -0.171 176.476 176.600 0.078 0.000 1.134 11 E CA -0.624 55.828 56.400 0.087 0.000 0.919 11 E CB -0.137 29.605 29.700 0.071 0.000 1.025 11 E HN 0.237 nan 8.360 nan 0.000 0.438 12 N N 0.010 118.754 118.700 0.073 0.000 2.741 12 N HA -0.182 4.542 4.740 -0.027 0.000 0.250 12 N C -1.109 174.461 175.510 0.100 0.000 1.115 12 N CA 1.233 54.325 53.050 0.070 0.000 0.724 12 N CB -1.417 37.100 38.487 0.050 0.000 1.090 12 N HN 0.646 nan 8.380 nan 0.000 0.558 13 E N 0.709 120.998 120.200 0.148 0.000 2.383 13 E HA 0.162 4.496 4.350 -0.027 0.000 0.264 13 E C 0.850 177.599 176.600 0.247 0.000 1.050 13 E CA 0.035 56.535 56.400 0.166 0.000 0.896 13 E CB 0.883 30.680 29.700 0.161 0.000 0.982 13 E HN 0.385 nan 8.360 nan 0.000 0.424 14 K N 0.384 120.864 120.400 0.133 0.000 2.313 14 K HA 0.798 5.102 4.320 -0.027 0.000 0.235 14 K C 0.157 176.747 176.600 -0.016 0.000 1.035 14 K CA -0.420 55.952 56.287 0.141 0.000 0.868 14 K CB 1.848 34.397 32.500 0.081 0.000 1.232 14 K HN 0.615 nan 8.250 nan 0.000 0.459 15 G N 0.159 108.953 108.800 -0.010 0.000 2.362 15 G HA2 -0.105 3.839 3.960 -0.027 0.000 0.517 15 G HA3 -0.105 3.839 3.960 -0.027 0.000 0.517 15 G C -1.515 173.283 174.900 -0.170 0.000 1.256 15 G CA -0.812 44.210 45.100 -0.129 0.000 1.027 15 G HN 0.650 nan 8.290 nan 0.000 0.491 16 E N -0.549 119.521 120.200 -0.217 0.000 2.331 16 E HA 0.556 4.890 4.350 -0.027 0.000 0.272 16 E C -0.804 175.590 176.600 -0.344 0.000 1.036 16 E CA -0.045 56.267 56.400 -0.146 0.000 0.864 16 E CB 0.828 30.472 29.700 -0.093 0.000 1.035 16 E HN 0.277 nan 8.360 nan 0.000 0.408 17 F N 1.898 121.829 119.950 -0.032 0.000 2.522 17 F HA 0.370 4.887 4.527 -0.017 0.000 0.324 17 F C -1.720 174.059 175.800 -0.035 0.000 1.077 17 F CA -2.042 55.937 58.000 -0.036 0.000 0.944 17 F CB 0.921 39.897 39.000 -0.041 0.000 1.175 17 F HN 0.308 nan 8.300 nan 0.000 0.468 18 P HA 0.291 nan 4.420 nan 0.000 0.272 18 P C -1.493 175.790 177.300 -0.028 0.000 1.240 18 P CA -0.637 62.538 63.100 0.124 0.000 0.791 18 P CB 0.592 32.341 31.700 0.081 0.000 0.978 19 K N 1.823 122.215 120.400 -0.014 0.000 2.376 19 K HA 0.333 4.637 4.320 -0.027 0.000 0.257 19 K C -0.477 176.121 176.600 -0.004 0.000 0.939 19 K CA -0.788 55.440 56.287 -0.099 0.000 0.809 19 K CB 1.243 33.639 32.500 -0.174 0.000 1.121 19 K HN 0.342 nan 8.250 nan 0.000 0.425 20 N N 2.431 121.100 118.700 -0.052 0.000 2.441 20 N HA 0.056 4.780 4.740 -0.027 0.000 0.251 20 N C 0.569 176.161 175.510 0.136 0.000 1.242 20 N CA 0.309 53.376 53.050 0.027 0.000 0.898 20 N CB 0.739 39.107 38.487 -0.199 0.000 1.100 20 N HN 0.500 nan 8.380 nan 0.000 0.443 21 L N 0.442 121.814 121.223 0.247 0.000 2.666 21 L HA 0.401 4.725 4.340 -0.027 0.000 0.184 21 L C 0.253 177.241 176.870 0.198 0.000 1.092 21 L CA 0.135 55.085 54.840 0.183 0.000 0.857 21 L CB 0.262 42.402 42.059 0.135 0.000 1.281 21 L HN 0.264 nan 8.230 nan 0.000 0.489 22 V N -0.273 119.757 119.914 0.193 0.000 3.167 22 V HA 0.268 4.372 4.120 -0.027 0.000 0.293 22 V C -1.821 174.064 176.094 -0.348 0.000 1.379 22 V CA -0.493 61.789 62.300 -0.030 0.000 1.019 22 V CB 2.392 34.160 31.823 -0.092 0.000 1.115 22 V HN 0.286 nan 8.190 nan 0.000 0.442 23 Q N 3.770 123.057 119.800 -0.855 0.000 2.290 23 Q HA 0.657 4.981 4.340 -0.027 0.000 0.259 23 Q C -1.275 174.329 176.000 -0.661 0.000 0.941 23 Q CA -0.478 54.618 55.803 -1.178 0.000 0.912 23 Q CB 1.493 29.131 28.738 -1.833 0.000 1.244 23 Q HN 0.723 nan 8.270 nan 0.000 0.441 24 I N 3.841 124.054 120.570 -0.595 0.000 2.412 24 I HA 0.439 4.593 4.170 -0.027 0.000 0.296 24 I C -0.344 175.365 176.117 -0.680 0.000 0.987 24 I CA -0.517 60.480 61.300 -0.506 0.000 1.180 24 I CB 1.576 39.327 38.000 -0.416 0.000 1.340 24 I HN 0.512 nan 8.210 nan 0.000 0.455 25 K N 3.216 123.364 120.400 -0.420 0.000 2.508 25 K HA 0.530 4.834 4.320 -0.027 0.000 0.260 25 K C -1.264 175.343 176.600 0.012 0.000 0.949 25 K CA -0.728 55.412 56.287 -0.245 0.000 0.834 25 K CB 2.437 34.836 32.500 -0.168 0.000 1.365 25 K HN 0.487 nan 8.250 nan 0.000 0.437 26 S N 0.718 116.545 115.700 0.212 0.000 2.473 26 S HA 0.240 4.694 4.470 -0.027 0.000 0.307 26 S C 0.265 174.908 174.600 0.071 0.000 1.094 26 S CA -0.695 57.593 58.200 0.145 0.000 1.070 26 S CB 0.732 64.040 63.200 0.180 0.000 1.019 26 S HN 0.583 nan 8.310 nan 0.000 0.480 27 N N 3.294 122.012 118.700 0.031 0.000 2.453 27 N HA -0.012 4.712 4.740 -0.027 0.000 0.183 27 N C 1.261 176.778 175.510 0.012 0.000 1.041 27 N CA 0.440 53.498 53.050 0.013 0.000 0.900 27 N CB -0.073 38.416 38.487 0.003 0.000 0.961 27 N HN 0.527 nan 8.380 nan 0.000 0.443 28 R N 0.822 121.332 120.500 0.015 0.000 2.293 28 R HA -0.089 4.235 4.340 -0.027 0.000 0.219 28 R C 1.110 177.407 176.300 -0.004 0.000 1.091 28 R CA 0.433 56.536 56.100 0.005 0.000 1.004 28 R CB -0.573 29.730 30.300 0.004 0.000 0.865 28 R HN 0.328 nan 8.270 nan 0.000 0.469 29 D N 1.280 121.679 120.400 -0.002 0.000 2.221 29 D HA -0.180 4.444 4.640 -0.027 0.000 0.204 29 D C 1.738 178.031 176.300 -0.012 0.000 0.982 29 D CA 1.106 55.097 54.000 -0.016 0.000 0.857 29 D CB 0.051 40.850 40.800 -0.002 0.000 0.934 29 D HN 0.158 nan 8.370 nan 0.000 0.475 30 K N -0.154 120.244 120.400 -0.004 0.000 2.209 30 K HA -0.131 4.173 4.320 -0.027 0.000 0.204 30 K C 1.545 178.143 176.600 -0.003 0.000 1.048 30 K CA 1.061 57.346 56.287 -0.003 0.000 0.940 30 K CB 0.169 32.668 32.500 -0.001 0.000 0.729 30 K HN 0.133 nan 8.250 nan 0.000 0.451 31 E N -0.530 119.669 120.200 -0.003 0.000 2.307 31 E HA 0.014 4.348 4.350 -0.027 0.000 0.195 31 E C 0.432 177.033 176.600 0.001 0.000 0.975 31 E CA 0.453 56.853 56.400 -0.000 0.000 0.878 31 E CB 1.090 30.791 29.700 0.001 0.000 0.845 31 E HN 0.184 nan 8.360 nan 0.000 0.488 32 T N -0.613 113.939 114.554 -0.004 0.000 2.700 32 T HA 0.160 4.494 4.350 -0.027 0.000 0.307 32 T C -1.723 172.965 174.700 -0.020 0.000 1.580 32 T CA -0.734 61.366 62.100 -0.000 0.000 0.992 32 T CB 1.493 70.369 68.868 0.013 0.000 1.577 32 T HN -0.132 nan 8.240 nan 0.000 0.496 33 K N 1.969 122.362 120.400 -0.012 0.000 2.298 33 K HA 0.602 4.906 4.320 -0.027 0.000 0.280 33 K C -0.944 175.583 176.600 -0.121 0.000 1.032 33 K CA -0.424 55.812 56.287 -0.085 0.000 0.958 33 K CB 0.449 32.923 32.500 -0.043 0.000 0.978 33 K HN 0.390 nan 8.250 nan 0.000 0.472 34 V N 5.238 124.965 119.914 -0.311 0.000 2.555 34 V HA 0.449 4.553 4.120 -0.027 0.000 0.302 34 V C -0.909 174.762 176.094 -0.703 0.000 1.038 34 V CA -0.824 61.252 62.300 -0.373 0.000 0.887 34 V CB 1.230 32.804 31.823 -0.415 0.000 0.991 34 V HN 0.583 nan 8.190 nan 0.000 0.434 35 F N 3.212 122.935 119.950 -0.379 0.000 2.467 35 F HA 0.656 5.167 4.527 -0.027 0.000 0.336 35 F C -0.329 175.269 175.800 -0.336 0.000 1.123 35 F CA -0.696 57.141 58.000 -0.272 0.000 0.964 35 F CB 1.321 40.262 39.000 -0.099 0.000 1.136 35 F HN 0.351 nan 8.300 nan 0.000 0.447 36 Y N 1.004 121.405 120.300 0.169 0.000 2.376 36 Y HA 0.659 5.193 4.550 -0.026 0.000 0.325 36 Y C 0.367 176.360 175.900 0.155 0.000 1.199 36 Y CA -0.684 57.497 58.100 0.135 0.000 1.206 36 Y CB 1.896 40.396 38.460 0.068 0.000 1.229 36 Y HN 0.592 nan 8.280 nan 0.000 0.480 37 S N 2.031 117.930 115.700 0.332 0.000 2.588 37 S HA 0.845 5.299 4.470 -0.027 0.000 0.269 37 S C -1.289 173.497 174.600 0.310 0.000 1.157 37 S CA -1.034 57.319 58.200 0.256 0.000 0.824 37 S CB 1.358 64.660 63.200 0.169 0.000 1.126 37 S HN 0.687 nan 8.310 nan 0.000 0.464 38 I N -0.737 119.984 120.570 0.252 0.000 2.785 38 I HA 0.884 5.038 4.170 -0.027 0.000 0.302 38 I C -0.505 175.760 176.117 0.247 0.000 1.069 38 I CA -0.845 60.620 61.300 0.275 0.000 1.045 38 I CB 2.276 40.382 38.000 0.176 0.000 1.236 38 I HN 0.894 nan 8.210 nan 0.000 0.429 39 T N 0.344 115.081 114.554 0.305 0.000 2.887 39 T HA 0.953 5.287 4.350 -0.027 0.000 0.292 39 T C -0.026 174.819 174.700 0.243 0.000 1.087 39 T CA -0.464 61.778 62.100 0.237 0.000 1.009 39 T CB 1.591 70.605 68.868 0.243 0.000 1.203 39 T HN 1.939 nan 8.240 nan 0.000 0.518 40 G N 0.351 109.266 108.800 0.191 0.000 2.440 40 G HA2 0.101 4.045 3.960 -0.027 0.000 0.684 40 G HA3 0.101 4.045 3.960 -0.027 0.000 0.684 40 G C -1.283 173.725 174.900 0.180 0.000 1.309 40 G CA -1.161 44.056 45.100 0.196 0.000 0.931 40 G HN 0.916 nan 8.290 nan 0.000 0.612 41 Q N 0.361 120.270 119.800 0.182 0.000 2.286 41 Q HA 0.431 4.755 4.340 -0.027 0.000 0.265 41 Q C 1.270 177.453 176.000 0.305 0.000 1.080 41 Q CA 1.269 57.186 55.803 0.191 0.000 0.906 41 Q CB 0.762 29.590 28.738 0.149 0.000 1.227 41 Q HN 2.202 nan 8.270 nan 0.000 0.409 42 G N 1.205 110.177 108.800 0.285 0.000 2.336 42 G HA2 -0.177 3.767 3.960 -0.027 0.000 0.194 42 G HA3 -0.177 3.767 3.960 -0.027 0.000 0.194 42 G C 0.325 175.377 174.900 0.254 0.000 0.999 42 G CA 0.062 45.372 45.100 0.351 0.000 0.669 42 G HN 0.679 nan 8.290 nan 0.000 0.482 43 A N 1.009 123.957 122.820 0.213 0.000 2.538 43 A HA 0.571 4.875 4.320 -0.027 0.000 0.214 43 A C 1.714 179.370 177.584 0.120 0.000 2.355 43 A CA 1.488 53.629 52.037 0.173 0.000 1.493 43 A CB -0.339 18.768 19.000 0.178 0.000 1.143 43 A HN 0.469 nan 8.150 nan 0.000 0.452 44 D N 0.103 120.569 120.400 0.109 0.000 2.333 44 D HA 0.085 4.709 4.640 -0.027 0.000 0.208 44 D C 0.288 176.628 176.300 0.068 0.000 0.984 44 D CA 0.541 54.586 54.000 0.075 0.000 0.873 44 D CB 0.021 40.856 40.800 0.059 0.000 0.935 44 D HN 0.328 nan 8.370 nan 0.000 0.521 45 K N 0.633 121.085 120.400 0.085 0.000 2.203 45 K HA 0.465 4.769 4.320 -0.027 0.000 0.251 45 K C -2.735 173.918 176.600 0.088 0.000 0.944 45 K CA -2.355 53.977 56.287 0.076 0.000 0.829 45 K CB 1.820 34.366 32.500 0.076 0.000 1.125 45 K HN -0.197 nan 8.250 nan 0.000 0.430 46 P HA -0.061 nan 4.420 nan 0.000 0.261 46 P C -2.419 174.939 177.300 0.097 0.000 1.173 46 P CA -0.556 62.586 63.100 0.069 0.000 0.760 46 P CB -0.159 31.570 31.700 0.047 0.000 0.783 47 P HA 0.023 nan 4.420 nan 0.000 0.280 47 P C -0.395 176.956 177.300 0.085 0.000 1.300 47 P CA 0.135 63.291 63.100 0.093 0.000 0.785 47 P CB 0.378 32.145 31.700 0.112 0.000 0.874 48 V N 3.902 123.848 119.914 0.054 0.000 2.599 48 V HA 0.207 4.311 4.120 -0.027 0.000 0.300 48 V C 1.802 177.907 176.094 0.018 0.000 1.034 48 V CA 1.579 63.907 62.300 0.045 0.000 1.115 48 V CB -0.184 31.659 31.823 0.034 0.000 0.934 48 V HN 1.006 nan 8.190 nan 0.000 0.485 49 G N 3.634 112.449 108.800 0.026 0.000 2.153 49 G HA2 -0.239 3.705 3.960 -0.027 0.000 0.252 49 G HA3 -0.239 3.705 3.960 -0.027 0.000 0.252 49 G C 0.560 175.407 174.900 -0.090 0.000 0.994 49 G CA 0.324 45.421 45.100 -0.006 0.000 0.698 49 G HN 0.685 nan 8.290 nan 0.000 0.521 50 V N -1.241 118.578 119.914 -0.159 0.000 2.515 50 V HA 0.180 4.284 4.120 -0.027 0.000 0.250 50 V C 1.092 176.746 176.094 -0.734 0.000 1.058 50 V CA 1.773 63.795 62.300 -0.464 0.000 1.064 50 V CB -0.409 31.066 31.823 -0.581 0.000 0.675 50 V HN 0.354 nan 8.190 nan 0.000 0.461 51 F N -0.477 119.420 119.950 -0.088 0.000 2.540 51 F HA 0.716 5.227 4.527 -0.027 0.000 0.317 51 F C -0.111 175.689 175.800 -0.000 0.000 1.104 51 F CA -1.233 56.732 58.000 -0.059 0.000 0.913 51 F CB 1.620 40.559 39.000 -0.102 0.000 1.170 51 F HN -0.092 nan 8.300 nan 0.000 0.450 52 I N 0.601 121.292 120.570 0.201 0.000 3.239 52 I HA 0.779 4.933 4.170 -0.027 0.000 0.314 52 I C -1.697 174.517 176.117 0.161 0.000 1.126 52 I CA -1.115 60.275 61.300 0.151 0.000 0.973 52 I CB 2.922 40.987 38.000 0.107 0.000 1.252 52 I HN 0.635 nan 8.210 nan 0.000 0.463 53 I N 1.224 121.884 120.570 0.150 0.000 2.722 53 I HA 0.331 4.485 4.170 -0.027 0.000 0.295 53 I C -0.878 175.338 176.117 0.165 0.000 1.161 53 I CA -0.379 61.013 61.300 0.154 0.000 1.032 53 I CB 2.498 40.583 38.000 0.141 0.000 1.244 53 I HN 0.716 nan 8.210 nan 0.000 0.421 54 E N 6.470 126.777 120.200 0.178 0.000 2.217 54 E HA 0.128 4.462 4.350 -0.027 0.000 0.279 54 E C 0.682 177.412 176.600 0.218 0.000 1.068 54 E CA -0.307 56.203 56.400 0.184 0.000 0.882 54 E CB 0.889 30.707 29.700 0.198 0.000 1.039 54 E HN 0.519 nan 8.360 nan 0.000 0.418 55 R N 3.265 123.903 120.500 0.231 0.000 2.200 55 R HA -0.201 4.123 4.340 -0.027 0.000 0.234 55 R C 0.786 177.244 176.300 0.262 0.000 1.127 55 R CA 1.488 57.764 56.100 0.293 0.000 0.989 55 R CB 0.005 30.493 30.300 0.313 0.000 0.869 55 R HN 0.491 nan 8.270 nan 0.000 0.459 56 E N 0.319 120.627 120.200 0.180 0.000 2.244 56 E HA -0.028 4.306 4.350 -0.027 0.000 0.196 56 E C 1.719 178.401 176.600 0.136 0.000 0.939 56 E CA 1.206 57.638 56.400 0.054 0.000 0.884 56 E CB 0.477 30.179 29.700 0.004 0.000 0.850 56 E HN 0.560 nan 8.360 nan 0.000 0.481 57 T N -2.716 111.932 114.554 0.157 0.000 3.044 57 T HA 0.195 4.529 4.350 -0.027 0.000 0.255 57 T C 1.654 176.315 174.700 -0.064 0.000 1.073 57 T CA 0.653 62.827 62.100 0.124 0.000 1.125 57 T CB 0.528 69.563 68.868 0.278 0.000 0.908 57 T HN 0.263 nan 8.240 nan 0.000 0.480 58 G N 0.469 109.220 108.800 -0.081 0.000 2.141 58 G HA2 -0.215 3.729 3.960 -0.027 0.000 0.242 58 G HA3 -0.215 3.729 3.960 -0.027 0.000 0.242 58 G C -0.185 174.530 174.900 -0.309 0.000 0.982 58 G CA -0.278 44.547 45.100 -0.459 0.000 0.662 58 G HN 0.597 nan 8.290 nan 0.000 0.527 59 W N 0.230 121.471 121.300 -0.098 0.000 2.485 59 W HA 0.599 5.253 4.660 -0.011 0.000 0.315 59 W C 0.677 177.180 176.519 -0.026 0.000 1.304 59 W CA -0.776 56.532 57.345 -0.061 0.000 1.345 59 W CB 0.554 29.996 29.460 -0.031 0.000 1.368 59 W HN 0.228 nan 8.180 nan 0.000 0.497 60 L N 6.102 127.434 121.223 0.182 0.000 2.331 60 L HA 0.326 4.650 4.340 -0.027 0.000 0.278 60 L C -0.326 176.681 176.870 0.228 0.000 1.106 60 L CA 0.056 54.984 54.840 0.148 0.000 0.824 60 L CB 0.021 42.104 42.059 0.040 0.000 1.142 60 L HN 0.338 nan 8.230 nan 0.000 0.443 61 K N 3.678 124.210 120.400 0.220 0.000 2.444 61 K HA 0.639 4.943 4.320 -0.027 0.000 0.252 61 K C -1.663 175.089 176.600 0.254 0.000 0.993 61 K CA -1.041 55.371 56.287 0.210 0.000 0.847 61 K CB 2.547 35.135 32.500 0.146 0.000 1.340 61 K HN 0.368 nan 8.250 nan 0.000 0.446 62 V N 1.655 121.694 119.914 0.209 0.000 2.435 62 V HA 0.203 4.307 4.120 -0.027 0.000 0.290 62 V C 0.691 176.859 176.094 0.123 0.000 1.030 62 V CA -0.069 62.290 62.300 0.098 0.000 0.881 62 V CB 1.347 33.261 31.823 0.152 0.000 0.983 62 V HN 1.001 nan 8.190 nan 0.000 0.445 63 T N 2.815 117.340 114.554 -0.050 0.000 3.086 63 T HA 0.293 4.627 4.350 -0.027 0.000 0.250 63 T C 0.288 174.840 174.700 -0.246 0.000 1.074 63 T CA 0.527 62.622 62.100 -0.009 0.000 0.988 63 T CB -0.190 68.631 68.868 -0.077 0.000 0.988 63 T HN 0.922 nan 8.240 nan 0.000 0.530 64 Q N -0.718 118.795 119.800 -0.478 0.000 2.687 64 Q HA 0.547 4.871 4.340 -0.027 0.000 0.295 64 Q C -3.504 172.070 176.000 -0.709 0.000 0.920 64 Q CA -2.387 52.840 55.803 -0.961 0.000 0.766 64 Q CB 0.498 28.926 28.738 -0.518 0.000 1.467 64 Q HN -0.065 nan 8.270 nan 0.000 0.415 65 P HA 0.159 nan 4.420 nan 0.000 0.271 65 P C -0.938 176.308 177.300 -0.091 0.000 1.216 65 P CA -0.204 62.799 63.100 -0.160 0.000 0.776 65 P CB 0.441 32.077 31.700 -0.105 0.000 0.881 66 L N 2.654 123.888 121.223 0.017 0.000 2.365 66 L HA 0.536 4.860 4.340 -0.027 0.000 0.267 66 L C 0.304 177.214 176.870 0.066 0.000 1.033 66 L CA -0.066 54.812 54.840 0.063 0.000 0.802 66 L CB 0.616 42.767 42.059 0.153 0.000 1.267 66 L HN 0.349 nan 8.230 nan 0.000 0.457 67 D N -0.351 120.096 120.400 0.079 0.000 2.476 67 D HA 0.226 4.850 4.640 -0.027 0.000 0.251 67 D C 0.781 177.110 176.300 0.049 0.000 1.291 67 D CA -0.400 53.630 54.000 0.050 0.000 0.939 67 D CB 1.124 41.941 40.800 0.027 0.000 1.221 67 D HN 0.428 nan 8.370 nan 0.000 0.567 68 R N 2.078 122.607 120.500 0.048 0.000 2.127 68 R HA -0.149 4.175 4.340 -0.027 0.000 0.238 68 R C 0.571 176.875 176.300 0.007 0.000 1.134 68 R CA 1.388 57.508 56.100 0.034 0.000 0.975 68 R CB 0.380 30.700 30.300 0.034 0.000 0.865 68 R HN 0.360 nan 8.270 nan 0.000 0.447 69 E N -0.670 119.534 120.200 0.007 0.000 2.358 69 E HA -0.028 4.306 4.350 -0.027 0.000 0.195 69 E C 1.256 177.850 176.600 -0.010 0.000 1.010 69 E CA 0.975 57.373 56.400 -0.003 0.000 0.856 69 E CB 0.241 29.941 29.700 0.000 0.000 0.795 69 E HN 0.415 nan 8.360 nan 0.000 0.504 70 A N -0.073 122.741 122.820 -0.011 0.000 1.909 70 A HA 0.306 4.610 4.320 -0.027 0.000 0.210 70 A C 0.672 178.225 177.584 -0.052 0.000 1.273 70 A CA 0.332 52.357 52.037 -0.021 0.000 0.654 70 A CB 0.525 19.520 19.000 -0.007 0.000 0.945 70 A HN 0.120 nan 8.150 nan 0.000 0.471 71 I N -0.933 119.593 120.570 -0.073 0.000 2.500 71 I HA 0.426 4.580 4.170 -0.027 0.000 0.286 71 I C 0.525 176.556 176.117 -0.143 0.000 1.063 71 I CA -0.368 60.819 61.300 -0.188 0.000 1.062 71 I CB 2.192 39.951 38.000 -0.402 0.000 1.223 71 I HN 0.208 nan 8.210 nan 0.000 0.435 72 A N 5.495 128.244 122.820 -0.117 0.000 2.220 72 A HA 0.242 4.546 4.320 -0.027 0.000 0.211 72 A C 0.662 178.231 177.584 -0.025 0.000 1.176 72 A CA 0.549 52.563 52.037 -0.039 0.000 0.834 72 A CB 0.324 19.309 19.000 -0.025 0.000 0.868 72 A HN 0.648 nan 8.150 nan 0.000 0.488 73 K N -0.738 119.592 120.400 -0.116 0.000 2.543 73 K HA 0.533 4.837 4.320 -0.027 0.000 0.255 73 K C -2.210 174.311 176.600 -0.131 0.000 0.934 73 K CA -0.541 55.722 56.287 -0.040 0.000 0.810 73 K CB 1.283 33.769 32.500 -0.024 0.000 1.315 73 K HN 0.133 nan 8.250 nan 0.000 0.433 74 Y N 2.834 123.151 120.300 0.027 0.000 2.446 74 Y HA 0.532 5.067 4.550 -0.025 0.000 0.345 74 Y C -0.122 175.754 175.900 -0.041 0.000 0.984 74 Y CA -0.850 57.267 58.100 0.028 0.000 1.058 74 Y CB 1.915 40.412 38.460 0.062 0.000 1.220 74 Y HN 0.319 nan 8.280 nan 0.000 0.455 75 I N 4.863 125.523 120.570 0.150 0.000 2.448 75 I HA 0.364 4.518 4.170 -0.027 0.000 0.281 75 I C -0.956 175.214 176.117 0.087 0.000 1.027 75 I CA -0.250 61.086 61.300 0.060 0.000 1.111 75 I CB 0.826 38.869 38.000 0.073 0.000 1.236 75 I HN 0.406 nan 8.210 nan 0.000 0.452 76 L N 5.603 126.809 121.223 -0.029 0.000 2.298 76 L HA 0.593 4.917 4.340 -0.027 0.000 0.268 76 L C -1.380 175.428 176.870 -0.104 0.000 1.010 76 L CA -1.066 53.792 54.840 0.031 0.000 0.812 76 L CB 1.732 43.769 42.059 -0.037 0.000 1.331 76 L HN 0.321 nan 8.230 nan 0.000 0.450 77 Y N -0.448 119.865 120.300 0.021 0.000 2.386 77 Y HA 0.310 4.845 4.550 -0.026 0.000 0.334 77 Y C -0.010 175.847 175.900 -0.072 0.000 1.002 77 Y CA -0.756 57.318 58.100 -0.043 0.000 1.068 77 Y CB 2.334 40.781 38.460 -0.022 0.000 1.203 77 Y HN 0.506 nan 8.280 nan 0.000 0.443 78 S N 3.060 118.716 115.700 -0.075 0.000 2.585 78 S HA 0.600 5.054 4.470 -0.027 0.000 0.277 78 S C -0.936 173.528 174.600 -0.227 0.000 1.241 78 S CA -0.708 57.477 58.200 -0.026 0.000 1.041 78 S CB 1.037 64.226 63.200 -0.017 0.000 0.987 78 S HN 0.662 nan 8.310 nan 0.000 0.512 79 H N 0.174 119.342 119.070 0.163 0.000 2.747 79 H HA 0.708 5.248 4.556 -0.027 0.000 0.371 79 H C -0.851 174.567 175.328 0.150 0.000 1.161 79 H CA -0.923 55.208 56.048 0.138 0.000 1.167 79 H CB 2.173 31.997 29.762 0.105 0.000 1.732 79 H HN 0.904 nan 8.280 nan 0.000 0.544 80 A N 2.516 125.440 122.820 0.172 0.000 2.411 80 A HA 0.521 4.825 4.320 -0.027 0.000 0.285 80 A C -0.943 176.642 177.584 0.001 0.000 1.129 80 A CA -0.518 51.523 52.037 0.007 0.000 0.736 80 A CB 0.654 19.668 19.000 0.024 0.000 1.186 80 A HN 0.323 nan 8.150 nan 0.000 0.445 81 V N 2.287 122.195 119.914 -0.011 0.000 2.628 81 V HA 0.615 4.719 4.120 -0.027 0.000 0.306 81 V C 0.664 176.796 176.094 0.063 0.000 1.045 81 V CA -0.416 61.904 62.300 0.033 0.000 0.905 81 V CB 2.061 33.910 31.823 0.044 0.000 0.997 81 V HN 1.057 nan 8.190 nan 0.000 0.436 82 S N 1.965 117.698 115.700 0.055 0.000 2.617 82 S HA 0.177 4.631 4.470 -0.027 0.000 0.269 82 S C 1.380 176.057 174.600 0.128 0.000 1.292 82 S CA 0.087 58.340 58.200 0.088 0.000 1.010 82 S CB 1.291 64.516 63.200 0.042 0.000 0.944 82 S HN 1.077 nan 8.310 nan 0.000 0.536 83 S N 1.207 117.025 115.700 0.197 0.000 2.440 83 S HA -0.249 4.205 4.470 -0.027 0.000 0.238 83 S C 1.262 175.876 174.600 0.023 0.000 1.010 83 S CA 1.279 59.560 58.200 0.136 0.000 0.972 83 S CB -1.175 62.158 63.200 0.221 0.000 0.774 83 S HN 0.967 nan 8.310 nan 0.000 0.501 84 N N 0.867 119.585 118.700 0.029 0.000 2.467 84 N HA 0.300 5.024 4.740 -0.027 0.000 0.184 84 N C 1.246 176.751 175.510 -0.008 0.000 1.106 84 N CA 0.701 53.755 53.050 0.007 0.000 0.892 84 N CB -0.319 38.175 38.487 0.012 0.000 0.969 84 N HN 0.547 nan 8.380 nan 0.000 0.454 85 G N -1.269 107.525 108.800 -0.011 0.000 2.179 85 G HA2 -0.221 3.723 3.960 -0.027 0.000 0.220 85 G HA3 -0.221 3.723 3.960 -0.027 0.000 0.220 85 G C -0.631 174.265 174.900 -0.006 0.000 0.990 85 G CA -0.148 44.940 45.100 -0.021 0.000 0.646 85 G HN 0.338 nan 8.290 nan 0.000 0.517 86 E N 0.540 120.744 120.200 0.006 0.000 2.191 86 E HA 0.626 4.960 4.350 -0.027 0.000 0.278 86 E C 0.512 177.124 176.600 0.019 0.000 0.972 86 E CA 0.121 56.527 56.400 0.011 0.000 0.804 86 E CB 1.606 31.312 29.700 0.010 0.000 1.110 86 E HN 0.739 nan 8.360 nan 0.000 0.394 87 A N 2.328 125.164 122.820 0.026 0.000 2.454 87 A HA 0.172 4.476 4.320 -0.027 0.000 0.260 87 A C 1.120 178.723 177.584 0.031 0.000 1.106 87 A CA -0.282 51.779 52.037 0.041 0.000 0.780 87 A CB 0.005 19.042 19.000 0.061 0.000 1.044 87 A HN 0.479 nan 8.150 nan 0.000 0.498 88 V N -0.798 119.131 119.914 0.025 0.000 3.647 88 V HA 0.326 4.430 4.120 -0.027 0.000 0.279 88 V C 0.199 176.307 176.094 0.024 0.000 1.314 88 V CA 0.378 62.689 62.300 0.017 0.000 1.125 88 V CB -0.851 30.975 31.823 0.004 0.000 0.907 88 V HN 0.708 nan 8.190 nan 0.000 0.434 89 E N 0.036 120.257 120.200 0.035 0.000 2.392 89 E HA 0.389 4.723 4.350 -0.027 0.000 0.279 89 E C -1.567 175.056 176.600 0.039 0.000 0.964 89 E CA -0.638 55.783 56.400 0.035 0.000 0.777 89 E CB 2.073 31.798 29.700 0.042 0.000 1.249 89 E HN 0.266 nan 8.360 nan 0.000 0.449 90 D N 1.895 122.313 120.400 0.030 0.000 2.304 90 D HA 0.255 4.879 4.640 -0.027 0.000 0.247 90 D C -2.157 174.152 176.300 0.015 0.000 1.089 90 D CA -1.201 52.818 54.000 0.032 0.000 0.910 90 D CB 0.742 41.560 40.800 0.031 0.000 1.199 90 D HN -0.045 nan 8.370 nan 0.000 0.426 91 P HA -0.023 nan 4.420 nan 0.000 0.262 91 P C -0.324 177.020 177.300 0.074 0.000 1.182 91 P CA 0.356 63.402 63.100 -0.090 0.000 0.761 91 P CB 0.412 32.060 31.700 -0.086 0.000 0.795 92 M N 2.754 122.336 119.600 -0.030 0.000 2.129 92 M HA 0.201 4.665 4.480 -0.027 0.000 0.348 92 M C 0.129 176.226 176.300 -0.338 0.000 1.116 92 M CA -0.585 54.656 55.300 -0.097 0.000 1.022 92 M CB 0.832 33.373 32.600 -0.099 0.000 1.599 92 M HN 0.274 nan 8.290 nan 0.000 0.449 93 E N 5.293 125.167 120.200 -0.544 0.000 2.344 93 E HA 0.289 4.623 4.350 -0.027 0.000 0.270 93 E C -1.515 174.793 176.600 -0.487 0.000 1.021 93 E CA -0.135 55.685 56.400 -0.968 0.000 0.887 93 E CB 0.710 29.964 29.700 -0.744 0.000 0.997 93 E HN 0.710 nan 8.360 nan 0.000 0.429 94 I N 4.733 125.036 120.570 -0.445 0.000 2.418 94 I HA 0.218 4.372 4.170 -0.027 0.000 0.287 94 I C -0.831 175.152 176.117 -0.223 0.000 1.008 94 I CA -1.022 60.115 61.300 -0.272 0.000 1.104 94 I CB 1.910 39.765 38.000 -0.242 0.000 1.264 94 I HN 0.257 nan 8.210 nan 0.000 0.438 95 V N 7.417 127.233 119.914 -0.164 0.000 2.370 95 V HA 0.427 4.531 4.120 -0.027 0.000 0.279 95 V C 0.085 176.123 176.094 -0.094 0.000 1.029 95 V CA -0.358 61.879 62.300 -0.105 0.000 0.870 95 V CB 1.550 33.330 31.823 -0.072 0.000 0.984 95 V HN 0.480 nan 8.190 nan 0.000 0.451 96 I N 4.155 124.680 120.570 -0.076 0.000 2.328 96 I HA 0.318 4.472 4.170 -0.027 0.000 0.287 96 I C 0.309 176.477 176.117 0.084 0.000 1.012 96 I CA -0.068 61.197 61.300 -0.059 0.000 1.195 96 I CB 1.636 39.474 38.000 -0.269 0.000 1.350 96 I HN 0.480 nan 8.210 nan 0.000 0.464 97 T N 5.920 120.512 114.554 0.063 0.000 2.771 97 T HA 0.323 4.657 4.350 -0.027 0.000 0.291 97 T C 0.063 174.834 174.700 0.117 0.000 0.954 97 T CA -0.371 61.776 62.100 0.079 0.000 1.045 97 T CB 1.350 70.240 68.868 0.037 0.000 0.917 97 T HN 0.167 nan 8.240 nan 0.000 0.484 98 V N 5.156 125.153 119.914 0.138 0.000 2.385 98 V HA 0.343 4.447 4.120 -0.027 0.000 0.269 98 V C 0.983 177.129 176.094 0.087 0.000 1.043 98 V CA -0.849 61.539 62.300 0.148 0.000 0.906 98 V CB 0.842 32.777 31.823 0.187 0.000 0.995 98 V HN 1.071 nan 8.190 nan 0.000 0.467 99 T N 0.716 115.317 114.554 0.078 0.000 2.909 99 T HA 0.389 4.723 4.350 -0.027 0.000 0.286 99 T C -0.276 174.453 174.700 0.048 0.000 1.002 99 T CA -0.738 61.393 62.100 0.052 0.000 1.074 99 T CB 1.398 70.292 68.868 0.045 0.000 0.984 99 T HN 0.600 nan 8.240 nan 0.000 0.495 100 D N 1.070 121.489 120.400 0.033 0.000 2.362 100 D HA 0.238 4.862 4.640 -0.027 0.000 0.242 100 D C -0.189 176.129 176.300 0.030 0.000 1.132 100 D CA 0.189 54.206 54.000 0.028 0.000 0.907 100 D CB 0.586 41.395 40.800 0.014 0.000 1.195 100 D HN 0.402 nan 8.370 nan 0.000 0.429 101 Q N 1.409 121.226 119.800 0.029 0.000 2.423 101 Q HA 0.254 4.578 4.340 -0.027 0.000 0.278 101 Q C -1.011 175.003 176.000 0.023 0.000 1.097 101 Q CA -0.807 55.014 55.803 0.029 0.000 0.809 101 Q CB 1.660 30.417 28.738 0.032 0.000 1.391 101 Q HN 0.400 nan 8.270 nan 0.000 0.428 102 N N 2.331 121.045 118.700 0.022 0.000 2.895 102 N HA 0.001 4.725 4.740 -0.027 0.000 0.277 102 N C -0.517 175.001 175.510 0.013 0.000 1.185 102 N CA 0.100 53.160 53.050 0.016 0.000 1.106 102 N CB 0.186 38.684 38.487 0.018 0.000 1.422 102 N HN 0.412 nan 8.380 nan 0.000 0.521 103 D N -0.222 120.185 120.400 0.012 0.000 2.440 103 D HA 0.094 4.718 4.640 -0.027 0.000 0.216 103 D C -0.644 175.660 176.300 0.006 0.000 1.150 103 D CA -0.141 53.866 54.000 0.011 0.000 0.832 103 D CB -0.121 40.688 40.800 0.015 0.000 0.992 103 D HN 0.111 nan 8.370 nan 0.000 0.502 104 N N 1.392 120.093 118.700 0.001 0.000 2.352 104 N HA 0.198 4.922 4.740 -0.027 0.000 0.291 104 N C -0.351 175.152 175.510 -0.011 0.000 1.040 104 N CA -0.529 52.519 53.050 -0.003 0.000 0.864 104 N CB 2.685 41.169 38.487 -0.005 0.000 1.440 104 N HN 0.202 nan 8.380 nan 0.000 0.483 105 R N 1.051 121.545 120.500 -0.011 0.000 2.528 105 R HA 0.588 4.912 4.340 -0.027 0.000 0.271 105 R C -2.682 173.595 176.300 -0.038 0.000 1.056 105 R CA -1.391 54.697 56.100 -0.021 0.000 1.117 105 R CB -0.145 30.150 30.300 -0.008 0.000 1.085 105 R HN 0.135 nan 8.270 nan 0.000 0.530 106 P HA 0.004 nan 4.420 nan 0.000 0.270 106 P C -1.190 176.049 177.300 -0.102 0.000 1.223 106 P CA -0.074 62.953 63.100 -0.121 0.000 0.785 106 P CB 0.514 32.086 31.700 -0.213 0.000 0.923 107 E N 0.785 120.921 120.200 -0.106 0.000 2.290 107 E HA 0.409 4.743 4.350 -0.027 0.000 0.274 107 E C -1.279 175.315 176.600 -0.010 0.000 0.889 107 E CA -0.732 55.655 56.400 -0.020 0.000 0.760 107 E CB 0.743 30.460 29.700 0.029 0.000 1.206 107 E HN 0.088 nan 8.360 nan 0.000 0.419 108 F N 2.073 122.110 119.950 0.144 0.000 2.484 108 F HA 0.041 4.553 4.527 -0.026 0.000 0.360 108 F C 2.160 178.068 175.800 0.181 0.000 1.101 108 F CA 0.635 58.783 58.000 0.247 0.000 1.251 108 F CB 1.397 40.607 39.000 0.349 0.000 1.132 108 F HN 0.713 nan 8.300 nan 0.000 0.570 109 T N -0.531 114.291 114.554 0.447 0.000 2.946 109 T HA -0.097 4.237 4.350 -0.027 0.000 0.271 109 T C 0.400 175.127 174.700 0.045 0.000 1.104 109 T CA 1.006 63.251 62.100 0.240 0.000 1.114 109 T CB -0.250 68.785 68.868 0.278 0.000 0.867 109 T HN 0.641 nan 8.240 nan 0.000 0.513 110 Q N -0.903 118.788 119.800 -0.181 0.000 2.416 110 Q HA 0.392 4.716 4.340 -0.027 0.000 0.281 110 Q C 0.205 175.902 176.000 -0.506 0.000 1.067 110 Q CA -0.711 54.761 55.803 -0.552 0.000 0.809 110 Q CB 2.237 30.289 28.738 -1.145 0.000 1.418 110 Q HN 0.140 nan 8.270 nan 0.000 0.411 111 E N -0.054 119.952 120.200 -0.324 0.000 2.112 111 E HA 0.022 4.356 4.350 -0.027 0.000 0.190 111 E C -0.240 176.212 176.600 -0.246 0.000 0.979 111 E CA 0.741 57.026 56.400 -0.191 0.000 0.814 111 E CB 0.703 30.340 29.700 -0.106 0.000 0.762 111 E HN 0.175 nan 8.360 nan 0.000 0.460 112 V N 1.512 121.227 119.914 -0.332 0.000 2.524 112 V HA 0.242 4.346 4.120 -0.027 0.000 0.297 112 V C -1.058 174.859 176.094 -0.294 0.000 1.035 112 V CA -0.615 61.551 62.300 -0.224 0.000 0.867 112 V CB 1.074 32.827 31.823 -0.116 0.000 1.004 112 V HN 0.023 nan 8.190 nan 0.000 0.426 113 F N 2.429 122.323 119.950 -0.093 0.000 2.408 113 F HA 0.541 5.052 4.527 -0.027 0.000 0.344 113 F C 0.788 176.540 175.800 -0.080 0.000 1.112 113 F CA -0.391 57.561 58.000 -0.080 0.000 1.096 113 F CB 1.229 40.169 39.000 -0.101 0.000 1.129 113 F HN 0.423 nan 8.300 nan 0.000 0.486 114 E N 1.282 121.545 120.200 0.105 0.000 2.191 114 E HA 0.719 5.053 4.350 -0.027 0.000 0.274 114 E C -0.153 176.463 176.600 0.026 0.000 0.948 114 E CA -0.821 55.602 56.400 0.039 0.000 0.802 114 E CB 2.226 31.934 29.700 0.015 0.000 1.137 114 E HN 0.823 nan 8.360 nan 0.000 0.397 115 G N 0.465 109.261 108.800 -0.006 0.000 2.684 115 G HA2 0.550 4.494 3.960 -0.027 0.000 0.290 115 G HA3 0.550 4.494 3.960 -0.027 0.000 0.290 115 G C -1.197 173.694 174.900 -0.016 0.000 1.425 115 G CA -0.582 44.505 45.100 -0.022 0.000 0.822 115 G HN 0.478 nan 8.290 nan 0.000 0.482 116 S N -2.083 113.614 115.700 -0.004 0.000 2.618 116 S HA 0.861 5.315 4.470 -0.027 0.000 0.277 116 S C -1.464 173.156 174.600 0.035 0.000 1.138 116 S CA -0.856 57.357 58.200 0.022 0.000 0.844 116 S CB 1.998 65.214 63.200 0.027 0.000 1.127 116 S HN 1.938 nan 8.310 nan 0.000 0.474 117 V N 0.211 120.164 119.914 0.065 0.000 2.950 117 V HA 0.739 4.843 4.120 -0.027 0.000 0.295 117 V C -0.567 175.573 176.094 0.077 0.000 1.297 117 V CA -0.210 62.135 62.300 0.076 0.000 0.962 117 V CB 1.662 33.559 31.823 0.123 0.000 1.081 117 V HN 1.703 nan 8.190 nan 0.000 0.432 118 A N 3.877 126.731 122.820 0.056 0.000 2.401 118 A HA 0.463 4.767 4.320 -0.027 0.000 0.259 118 A C 1.074 178.687 177.584 0.049 0.000 1.103 118 A CA 0.421 52.486 52.037 0.047 0.000 0.789 118 A CB 0.335 19.355 19.000 0.033 0.000 1.035 118 A HN 1.281 nan 8.150 nan 0.000 0.491 119 E N 2.554 122.784 120.200 0.050 0.000 2.273 119 E HA -0.162 4.172 4.350 -0.027 0.000 0.198 119 E C 1.235 177.849 176.600 0.023 0.000 1.002 119 E CA 1.321 57.748 56.400 0.044 0.000 0.828 119 E CB -0.241 29.489 29.700 0.050 0.000 0.747 119 E HN 0.664 nan 8.360 nan 0.000 0.491 120 G N 1.081 109.894 108.800 0.020 0.000 2.813 120 G HA2 0.171 4.115 3.960 -0.027 0.000 0.209 120 G HA3 0.171 4.115 3.960 -0.027 0.000 0.209 120 G C 0.638 175.542 174.900 0.008 0.000 1.150 120 G CA 0.051 45.158 45.100 0.012 0.000 0.785 120 G HN 0.454 nan 8.290 nan 0.000 0.535 121 A N 0.429 123.256 122.820 0.011 0.000 2.580 121 A HA 0.340 4.644 4.320 -0.027 0.000 0.244 121 A C 0.630 178.211 177.584 -0.005 0.000 1.045 121 A CA -0.015 52.027 52.037 0.008 0.000 0.761 121 A CB 0.219 19.231 19.000 0.021 0.000 0.962 121 A HN 0.543 nan 8.150 nan 0.000 0.512 122 V N 5.587 125.500 119.914 -0.002 0.000 2.740 122 V HA 0.223 4.327 4.120 -0.027 0.000 0.303 122 V C -1.954 174.132 176.094 -0.013 0.000 1.054 122 V CA -1.561 60.735 62.300 -0.007 0.000 1.106 122 V CB 0.861 32.683 31.823 -0.003 0.000 0.957 122 V HN 0.819 nan 8.190 nan 0.000 0.486 123 P HA 0.259 nan 4.420 nan 0.000 0.262 123 P C 0.495 177.787 177.300 -0.013 0.000 1.182 123 P CA 1.475 64.559 63.100 -0.027 0.000 0.761 123 P CB 0.537 32.221 31.700 -0.026 0.000 0.795 124 G N 1.346 110.141 108.800 -0.008 0.000 2.148 124 G HA2 -0.166 3.778 3.960 -0.027 0.000 0.203 124 G HA3 -0.166 3.778 3.960 -0.027 0.000 0.203 124 G C 0.135 175.041 174.900 0.009 0.000 0.993 124 G CA -0.383 44.718 45.100 0.002 0.000 0.661 124 G HN 0.546 nan 8.290 nan 0.000 0.518 125 T N 2.188 116.751 114.554 0.014 0.000 2.771 125 T HA 0.539 4.873 4.350 -0.027 0.000 0.291 125 T C 0.684 175.403 174.700 0.032 0.000 0.954 125 T CA 0.284 62.396 62.100 0.020 0.000 1.045 125 T CB 1.359 70.240 68.868 0.022 0.000 0.917 125 T HN 0.319 nan 8.240 nan 0.000 0.484 126 S N 2.556 118.268 115.700 0.020 0.000 2.533 126 S HA 0.129 4.583 4.470 -0.027 0.000 0.282 126 S C 1.270 175.879 174.600 0.015 0.000 1.304 126 S CA -0.760 57.447 58.200 0.012 0.000 1.063 126 S CB 0.930 64.128 63.200 -0.003 0.000 0.881 126 S HN 0.529 nan 8.310 nan 0.000 0.493 127 V N 3.130 123.049 119.914 0.008 0.000 2.743 127 V HA 0.279 4.383 4.120 -0.027 0.000 0.237 127 V C 0.493 176.561 176.094 -0.044 0.000 1.113 127 V CA 0.900 63.197 62.300 -0.005 0.000 1.141 127 V CB -0.299 31.520 31.823 -0.007 0.000 0.873 127 V HN 0.925 nan 8.190 nan 0.000 0.486 128 M N -0.988 118.563 119.600 -0.080 0.000 3.331 128 M HA 0.588 5.052 4.480 -0.027 0.000 0.281 128 M C -1.361 174.857 176.300 -0.137 0.000 1.338 128 M CA -0.836 54.406 55.300 -0.096 0.000 0.827 128 M CB 2.393 34.927 32.600 -0.109 0.000 1.674 128 M HN -0.090 nan 8.290 nan 0.000 0.477 129 K N 1.403 121.704 120.400 -0.165 0.000 2.468 129 K HA 0.733 5.037 4.320 -0.027 0.000 0.252 129 K C -1.641 174.711 176.600 -0.413 0.000 0.932 129 K CA -0.784 55.357 56.287 -0.244 0.000 0.794 129 K CB 2.688 35.085 32.500 -0.171 0.000 1.241 129 K HN 0.756 nan 8.250 nan 0.000 0.428 130 V N -0.275 119.280 119.914 -0.598 0.000 2.667 130 V HA 0.766 4.870 4.120 -0.027 0.000 0.308 130 V C -0.747 174.987 176.094 -0.599 0.000 1.048 130 V CA -0.454 61.230 62.300 -1.028 0.000 0.928 130 V CB 1.668 32.896 31.823 -0.991 0.000 1.004 130 V HN 0.713 nan 8.190 nan 0.000 0.444 131 S N 1.788 117.329 115.700 -0.265 0.000 2.548 131 S HA 0.971 5.425 4.470 -0.027 0.000 0.286 131 S C -0.317 174.506 174.600 0.372 0.000 1.098 131 S CA -0.170 58.103 58.200 0.121 0.000 0.930 131 S CB 1.748 65.031 63.200 0.137 0.000 1.070 131 S HN 1.673 nan 8.310 nan 0.000 0.480 132 A N 1.555 124.498 122.820 0.204 0.000 2.539 132 A HA 0.910 5.214 4.320 -0.027 0.000 0.296 132 A C -0.384 177.183 177.584 -0.029 0.000 1.073 132 A CA -0.836 51.151 52.037 -0.084 0.000 0.700 132 A CB 1.417 20.040 19.000 -0.629 0.000 1.296 132 A HN 0.829 nan 8.150 nan 0.000 0.405 133 T N -1.253 113.271 114.554 -0.049 0.000 2.930 133 T HA 0.771 5.105 4.350 -0.027 0.000 0.290 133 T C -1.352 173.311 174.700 -0.061 0.000 1.052 133 T CA -0.617 61.465 62.100 -0.031 0.000 1.017 133 T CB 2.089 70.960 68.868 0.005 0.000 1.137 133 T HN 0.569 nan 8.240 nan 0.000 0.511 134 D N -0.126 120.245 120.400 -0.049 0.000 2.863 134 D HA 0.458 5.082 4.640 -0.027 0.000 0.245 134 D C 0.602 176.885 176.300 -0.029 0.000 1.211 134 D CA -0.680 53.291 54.000 -0.048 0.000 0.888 134 D CB 2.144 42.906 40.800 -0.064 0.000 1.483 134 D HN 0.684 nan 8.370 nan 0.000 0.533 135 A N 3.640 126.448 122.820 -0.020 0.000 2.209 135 A HA 0.004 4.308 4.320 -0.027 0.000 0.212 135 A C 0.760 178.337 177.584 -0.012 0.000 1.158 135 A CA 0.565 52.594 52.037 -0.013 0.000 0.742 135 A CB 0.002 18.997 19.000 -0.008 0.000 0.790 135 A HN 0.523 nan 8.150 nan 0.000 0.472 136 D N 0.158 120.549 120.400 -0.015 0.000 2.414 136 D HA 0.113 4.737 4.640 -0.027 0.000 0.251 136 D C -0.459 175.831 176.300 -0.018 0.000 1.252 136 D CA -0.245 53.748 54.000 -0.011 0.000 0.999 136 D CB 0.260 41.056 40.800 -0.007 0.000 1.093 136 D HN 0.073 nan 8.370 nan 0.000 0.515 137 D N 0.520 120.909 120.400 -0.017 0.000 2.357 137 D HA -0.043 4.581 4.640 -0.027 0.000 0.265 137 D C 0.361 176.632 176.300 -0.049 0.000 1.334 137 D CA 0.058 54.041 54.000 -0.028 0.000 0.984 137 D CB 0.215 41.001 40.800 -0.023 0.000 1.077 137 D HN 0.176 nan 8.370 nan 0.000 0.514 138 D N 2.353 122.722 120.400 -0.052 0.000 2.349 138 D HA -0.048 4.576 4.640 -0.027 0.000 0.215 138 D C 1.559 177.802 176.300 -0.094 0.000 1.016 138 D CA 0.307 54.265 54.000 -0.071 0.000 0.870 138 D CB 0.580 41.349 40.800 -0.051 0.000 0.917 138 D HN 0.220 nan 8.370 nan 0.000 0.524 139 V N 0.408 120.274 119.914 -0.079 0.000 2.426 139 V HA 0.006 4.110 4.120 -0.027 0.000 0.242 139 V C 1.752 177.781 176.094 -0.108 0.000 1.036 139 V CA 1.057 63.309 62.300 -0.081 0.000 1.044 139 V CB -0.211 31.580 31.823 -0.053 0.000 0.688 139 V HN 0.252 nan 8.190 nan 0.000 0.462 140 N N 0.045 118.687 118.700 -0.098 0.000 2.322 140 N HA 0.056 4.780 4.740 -0.027 0.000 0.181 140 N C 0.863 176.289 175.510 -0.140 0.000 1.088 140 N CA 0.918 53.908 53.050 -0.100 0.000 0.885 140 N CB 0.873 39.329 38.487 -0.052 0.000 1.013 140 N HN 0.665 nan 8.380 nan 0.000 0.472 141 T N -3.055 111.400 114.554 -0.165 0.000 2.742 141 T HA 0.408 4.742 4.350 -0.027 0.000 0.282 141 T C -0.165 174.363 174.700 -0.286 0.000 1.025 141 T CA -0.572 61.432 62.100 -0.162 0.000 1.020 141 T CB 0.895 69.750 68.868 -0.022 0.000 1.317 141 T HN -0.047 nan 8.240 nan 0.000 0.538 142 Y N 0.143 120.435 120.300 -0.014 0.000 2.555 142 Y HA 0.341 4.874 4.550 -0.027 0.000 0.259 142 Y C 1.884 177.768 175.900 -0.027 0.000 1.179 142 Y CA -0.742 57.346 58.100 -0.020 0.000 1.230 142 Y CB -0.135 38.314 38.460 -0.019 0.000 1.146 142 Y HN 0.493 nan 8.280 nan 0.000 0.526 143 N N 0.699 119.448 118.700 0.081 0.000 2.585 143 N HA -0.063 4.661 4.740 -0.027 0.000 0.188 143 N C 1.315 176.830 175.510 0.008 0.000 1.102 143 N CA 1.029 54.103 53.050 0.041 0.000 0.920 143 N CB 0.152 38.654 38.487 0.025 0.000 0.963 143 N HN 0.388 nan 8.380 nan 0.000 0.447 144 A N -0.939 121.879 122.820 -0.003 0.000 2.585 144 A HA 0.547 4.851 4.320 -0.027 0.000 0.266 144 A C 0.509 178.071 177.584 -0.037 0.000 1.178 144 A CA -0.256 51.763 52.037 -0.029 0.000 0.966 144 A CB 0.263 19.242 19.000 -0.035 0.000 1.170 144 A HN 0.119 nan 8.150 nan 0.000 0.558 145 A N 1.050 123.867 122.820 -0.004 0.000 2.410 145 A HA 0.580 4.884 4.320 -0.027 0.000 0.292 145 A C -0.020 177.529 177.584 -0.058 0.000 1.232 145 A CA 0.025 52.062 52.037 -0.000 0.000 0.893 145 A CB -0.639 18.419 19.000 0.097 0.000 1.131 145 A HN 0.427 nan 8.150 nan 0.000 0.530 146 I N 1.943 122.434 120.570 -0.131 0.000 2.440 146 I HA 0.505 4.659 4.170 -0.027 0.000 0.294 146 I C 0.661 176.586 176.117 -0.319 0.000 0.995 146 I CA -0.069 61.064 61.300 -0.278 0.000 1.306 146 I CB 1.792 39.524 38.000 -0.447 0.000 1.407 146 I HN 0.642 nan 8.210 nan 0.000 0.501 147 A N 5.906 128.518 122.820 -0.346 0.000 2.343 147 A HA 0.702 5.006 4.320 -0.027 0.000 0.308 147 A C -1.407 176.013 177.584 -0.274 0.000 1.092 147 A CA -0.394 51.509 52.037 -0.223 0.000 0.751 147 A CB 0.603 19.552 19.000 -0.086 0.000 1.203 147 A HN 0.551 nan 8.150 nan 0.000 0.452 148 Y N 1.181 121.496 120.300 0.024 0.000 2.334 148 Y HA 0.630 5.165 4.550 -0.026 0.000 0.328 148 Y C 1.124 177.059 175.900 0.058 0.000 1.130 148 Y CA 0.211 58.348 58.100 0.061 0.000 1.163 148 Y CB 2.119 40.618 38.460 0.065 0.000 1.207 148 Y HN 0.778 nan 8.280 nan 0.000 0.471 149 T N -0.107 114.590 114.554 0.237 0.000 2.843 149 T HA 0.678 5.012 4.350 -0.027 0.000 0.302 149 T C -1.022 173.755 174.700 0.130 0.000 1.232 149 T CA -0.890 61.297 62.100 0.145 0.000 1.009 149 T CB 1.308 70.235 68.868 0.098 0.000 1.254 149 T HN 0.453 nan 8.240 nan 0.000 0.504 150 I N 2.170 122.792 120.570 0.087 0.000 2.359 150 I HA 0.316 4.470 4.170 -0.027 0.000 0.294 150 I C 0.861 177.015 176.117 0.061 0.000 0.987 150 I CA -0.867 60.472 61.300 0.065 0.000 1.225 150 I CB 1.976 40.010 38.000 0.058 0.000 1.366 150 I HN 0.538 nan 8.210 nan 0.000 0.466 151 V N 3.574 123.521 119.914 0.055 0.000 2.685 151 V HA 0.043 4.147 4.120 -0.027 0.000 0.244 151 V C 0.651 176.771 176.094 0.043 0.000 1.054 151 V CA 0.785 63.115 62.300 0.050 0.000 1.076 151 V CB 0.085 31.938 31.823 0.050 0.000 0.725 151 V HN 0.877 nan 8.190 nan 0.000 0.467 152 S N -0.855 114.871 115.700 0.042 0.000 2.588 152 S HA 0.557 5.011 4.470 -0.027 0.000 0.269 152 S C -1.244 173.391 174.600 0.058 0.000 1.157 152 S CA -0.680 57.547 58.200 0.045 0.000 0.824 152 S CB 2.465 65.686 63.200 0.035 0.000 1.126 152 S HN 0.261 nan 8.310 nan 0.000 0.464 153 Q N 0.701 120.544 119.800 0.071 0.000 2.292 153 Q HA 0.486 4.810 4.340 -0.027 0.000 0.270 153 Q C -2.212 173.846 176.000 0.098 0.000 1.024 153 Q CA -0.283 55.590 55.803 0.115 0.000 0.768 153 Q CB 1.693 30.518 28.738 0.146 0.000 1.250 153 Q HN 0.802 nan 8.270 nan 0.000 0.447 154 D N 5.859 126.316 120.400 0.094 0.000 2.481 154 D HA 0.461 5.085 4.640 -0.027 0.000 0.246 154 D C -2.439 173.832 176.300 -0.048 0.000 1.109 154 D CA -1.746 52.265 54.000 0.019 0.000 0.845 154 D CB 1.806 42.606 40.800 0.000 0.000 1.160 154 D HN 0.246 nan 8.370 nan 0.000 0.534 155 P HA 0.215 nan 4.420 nan 0.000 0.278 155 P C -0.566 176.686 177.300 -0.079 0.000 1.266 155 P CA -0.404 62.598 63.100 -0.163 0.000 0.807 155 P CB 0.899 32.408 31.700 -0.318 0.000 1.094 156 E N 0.427 120.581 120.200 -0.077 0.000 2.320 156 E HA 0.270 4.604 4.350 -0.027 0.000 0.234 156 E C -0.314 176.231 176.600 -0.093 0.000 1.290 156 E CA -0.003 56.377 56.400 -0.033 0.000 1.545 156 E CB -0.358 29.338 29.700 -0.007 0.000 1.379 156 E HN 0.312 nan 8.360 nan 0.000 0.437 157 L N 0.393 121.479 121.223 -0.228 0.000 2.409 157 L HA 0.292 4.616 4.340 -0.027 0.000 0.262 157 L C -1.671 174.959 176.870 -0.400 0.000 0.992 157 L CA -2.063 52.560 54.840 -0.363 0.000 0.817 157 L CB 2.570 44.263 42.059 -0.611 0.000 1.350 157 L HN -0.118 nan 8.230 nan 0.000 0.411 158 P HA -0.136 nan 4.420 nan 0.000 0.219 158 P C -0.473 176.826 177.300 -0.002 0.000 1.146 158 P CA 1.521 64.598 63.100 -0.039 0.000 0.808 158 P CB -0.052 31.673 31.700 0.041 0.000 0.779 159 H N -4.021 115.034 119.070 -0.026 0.000 2.948 159 H HA 0.576 5.116 4.556 -0.027 0.000 0.315 159 H C -0.625 174.685 175.328 -0.031 0.000 1.360 159 H CA -1.259 54.772 56.048 -0.027 0.000 1.125 159 H CB 0.313 30.061 29.762 -0.025 0.000 1.844 159 H HN -0.337 nan 8.280 nan 0.000 0.529 160 K N 0.491 120.989 120.400 0.163 0.000 2.154 160 K HA 0.275 4.579 4.320 -0.027 0.000 0.264 160 K C -0.368 176.309 176.600 0.129 0.000 1.008 160 K CA -0.531 55.813 56.287 0.094 0.000 0.937 160 K CB 0.213 32.753 32.500 0.068 0.000 1.002 160 K HN 0.709 nan 8.250 nan 0.000 0.469 161 N N 1.115 119.851 118.700 0.060 0.000 2.862 161 N HA -0.137 4.587 4.740 -0.027 0.000 0.246 161 N C 0.134 175.619 175.510 -0.041 0.000 1.111 161 N CA 0.465 53.537 53.050 0.037 0.000 0.688 161 N CB -0.863 37.654 38.487 0.049 0.000 1.018 161 N HN 0.583 nan 8.380 nan 0.000 0.556 162 M N -1.348 118.136 119.600 -0.193 0.000 2.254 162 M HA 0.101 4.565 4.480 -0.027 0.000 0.265 162 M C 0.481 176.322 176.300 -0.765 0.000 1.066 162 M CA 1.431 56.390 55.300 -0.569 0.000 1.123 162 M CB -0.470 31.575 32.600 -0.926 0.000 1.388 162 M HN 0.174 nan 8.290 nan 0.000 0.425 163 F N -1.707 118.166 119.950 -0.130 0.000 2.631 163 F HA 0.579 5.090 4.527 -0.027 0.000 0.328 163 F C 0.367 176.134 175.800 -0.054 0.000 1.067 163 F CA -0.911 57.029 58.000 -0.101 0.000 0.969 163 F CB 1.625 40.551 39.000 -0.123 0.000 1.332 163 F HN -0.325 nan 8.300 nan 0.000 0.490 164 T N 0.210 114.872 114.554 0.179 0.000 2.843 164 T HA 0.645 4.979 4.350 -0.027 0.000 0.302 164 T C -2.158 172.581 174.700 0.064 0.000 1.232 164 T CA -0.582 61.574 62.100 0.092 0.000 1.009 164 T CB 1.732 70.634 68.868 0.056 0.000 1.254 164 T HN 0.573 nan 8.240 nan 0.000 0.504 165 V N 3.888 123.829 119.914 0.045 0.000 2.656 165 V HA 0.582 4.686 4.120 -0.027 0.000 0.307 165 V C -0.331 175.786 176.094 0.038 0.000 1.051 165 V CA -0.991 61.321 62.300 0.020 0.000 0.893 165 V CB 1.868 33.699 31.823 0.013 0.000 0.999 165 V HN 0.940 nan 8.190 nan 0.000 0.426 166 N N 5.149 123.861 118.700 0.020 0.000 2.452 166 N HA 0.090 4.814 4.740 -0.027 0.000 0.266 166 N C 1.279 176.847 175.510 0.097 0.000 1.175 166 N CA 0.156 53.231 53.050 0.041 0.000 0.945 166 N CB 1.146 39.644 38.487 0.019 0.000 1.063 166 N HN 0.846 nan 8.380 nan 0.000 0.472 167 R N 2.967 123.534 120.500 0.112 0.000 2.193 167 R HA -0.086 4.238 4.340 -0.027 0.000 0.229 167 R C 0.151 176.579 176.300 0.213 0.000 1.110 167 R CA 1.287 57.483 56.100 0.160 0.000 0.988 167 R CB 0.070 30.423 30.300 0.089 0.000 0.871 167 R HN 0.421 nan 8.270 nan 0.000 0.458 168 D N 0.426 120.924 120.400 0.164 0.000 2.269 168 D HA -0.073 4.551 4.640 -0.027 0.000 0.220 168 D C 2.003 178.437 176.300 0.224 0.000 0.962 168 D CA 2.062 56.160 54.000 0.162 0.000 0.884 168 D CB -0.225 40.628 40.800 0.087 0.000 1.023 168 D HN 0.427 nan 8.370 nan 0.000 0.484 169 T N -2.698 111.928 114.554 0.121 0.000 3.035 169 T HA 0.243 4.577 4.350 -0.027 0.000 0.259 169 T C 1.746 176.352 174.700 -0.156 0.000 1.078 169 T CA 1.175 63.293 62.100 0.029 0.000 1.132 169 T CB 0.290 69.153 68.868 -0.010 0.000 0.900 169 T HN 0.223 nan 8.240 nan 0.000 0.480 170 G N 0.707 109.353 108.800 -0.257 0.000 2.159 170 G HA2 -0.216 3.728 3.960 -0.027 0.000 0.256 170 G HA3 -0.216 3.728 3.960 -0.027 0.000 0.256 170 G C 0.067 174.746 174.900 -0.369 0.000 0.977 170 G CA 0.001 44.700 45.100 -0.668 0.000 0.652 170 G HN 0.732 nan 8.290 nan 0.000 0.531 171 V N 1.848 121.643 119.914 -0.198 0.000 2.508 171 V HA 0.414 4.518 4.120 -0.027 0.000 0.281 171 V C 1.053 177.083 176.094 -0.106 0.000 1.041 171 V CA -0.105 62.111 62.300 -0.140 0.000 1.016 171 V CB 1.255 33.030 31.823 -0.080 0.000 0.984 171 V HN 0.315 nan 8.190 nan 0.000 0.478 172 I N 4.527 125.027 120.570 -0.117 0.000 2.353 172 I HA 0.392 4.546 4.170 -0.027 0.000 0.293 172 I C 0.406 176.514 176.117 -0.013 0.000 0.992 172 I CA 0.388 61.640 61.300 -0.079 0.000 1.268 172 I CB 1.446 39.349 38.000 -0.163 0.000 1.387 172 I HN 0.595 nan 8.210 nan 0.000 0.478 173 S N 4.130 119.867 115.700 0.062 0.000 2.634 173 S HA 0.481 4.935 4.470 -0.027 0.000 0.296 173 S C -0.502 174.220 174.600 0.202 0.000 1.104 173 S CA -0.687 57.574 58.200 0.101 0.000 0.920 173 S CB 2.286 65.515 63.200 0.048 0.000 1.111 173 S HN 0.262 nan 8.310 nan 0.000 0.493 174 V N 2.791 122.787 119.914 0.136 0.000 2.479 174 V HA 0.091 4.195 4.120 -0.027 0.000 0.281 174 V C 0.868 176.931 176.094 -0.052 0.000 1.031 174 V CA 0.125 62.423 62.300 -0.003 0.000 1.038 174 V CB 0.783 32.579 31.823 -0.045 0.000 0.981 174 V HN 0.773 nan 8.190 nan 0.000 0.478 175 L N 5.317 126.465 121.223 -0.124 0.000 2.221 175 L HA 0.251 4.575 4.340 -0.027 0.000 0.202 175 L C 1.168 177.996 176.870 -0.070 0.000 1.074 175 L CA 1.638 56.437 54.840 -0.068 0.000 0.795 175 L CB 0.220 42.252 42.059 -0.046 0.000 0.960 175 L HN 0.889 nan 8.230 nan 0.000 0.458 176 T N -2.950 111.539 114.554 -0.109 0.000 2.901 176 T HA 0.599 4.933 4.350 -0.027 0.000 0.293 176 T C -0.063 174.598 174.700 -0.065 0.000 1.084 176 T CA -0.188 61.892 62.100 -0.033 0.000 1.008 176 T CB 1.248 70.178 68.868 0.102 0.000 1.170 176 T HN 0.286 nan 8.240 nan 0.000 0.509 177 S N -0.569 115.129 115.700 -0.003 0.000 2.645 177 S HA 0.677 5.131 4.470 -0.027 0.000 0.266 177 S C 1.252 175.862 174.600 0.017 0.000 1.258 177 S CA -0.013 58.179 58.200 -0.013 0.000 0.990 177 S CB 0.468 63.672 63.200 0.007 0.000 0.967 177 S HN 2.345 nan 8.310 nan 0.000 0.556 178 G N -0.630 108.165 108.800 -0.009 0.000 2.227 178 G HA2 -0.125 3.819 3.960 -0.027 0.000 0.168 178 G HA3 -0.125 3.819 3.960 -0.027 0.000 0.168 178 G C -0.178 174.715 174.900 -0.012 0.000 1.006 178 G CA -0.431 44.672 45.100 0.005 0.000 0.684 178 G HN 0.674 nan 8.290 nan 0.000 0.489 179 L N 1.437 122.634 121.223 -0.043 0.000 2.410 179 L HA 0.555 4.879 4.340 -0.027 0.000 0.273 179 L C -0.138 176.777 176.870 0.075 0.000 1.152 179 L CA 0.124 54.976 54.840 0.020 0.000 0.855 179 L CB 1.054 43.097 42.059 -0.026 0.000 1.129 179 L HN 0.231 nan 8.230 nan 0.000 0.463 180 D N 1.659 122.139 120.400 0.133 0.000 2.613 180 D HA 0.156 4.780 4.640 -0.027 0.000 0.230 180 D C 0.758 177.111 176.300 0.088 0.000 1.365 180 D CA -0.688 53.363 54.000 0.085 0.000 0.976 180 D CB 1.082 41.913 40.800 0.051 0.000 1.415 180 D HN 0.495 nan 8.370 nan 0.000 0.589 181 R N 3.038 123.582 120.500 0.074 0.000 2.152 181 R HA -0.111 4.213 4.340 -0.027 0.000 0.232 181 R C 1.392 177.690 176.300 -0.004 0.000 1.117 181 R CA 1.178 57.313 56.100 0.058 0.000 0.981 181 R CB -0.171 30.162 30.300 0.054 0.000 0.870 181 R HN 0.492 nan 8.270 nan 0.000 0.451 182 E N 0.868 121.053 120.200 -0.024 0.000 2.204 182 E HA -0.137 4.197 4.350 -0.027 0.000 0.195 182 E C 0.944 177.460 176.600 -0.139 0.000 0.990 182 E CA 1.542 57.905 56.400 -0.062 0.000 0.821 182 E CB 0.184 29.855 29.700 -0.047 0.000 0.750 182 E HN 0.499 nan 8.360 nan 0.000 0.477 183 S N -0.978 114.605 115.700 -0.196 0.000 2.438 183 S HA 0.064 4.518 4.470 -0.027 0.000 0.220 183 S C -0.370 173.769 174.600 -0.768 0.000 1.045 183 S CA 0.263 58.163 58.200 -0.499 0.000 0.940 183 S CB 0.189 63.114 63.200 -0.458 0.000 0.863 183 S HN 0.214 nan 8.310 nan 0.000 0.539 184 Y N 1.289 121.582 120.300 -0.013 0.000 2.445 184 Y HA 0.377 4.911 4.550 -0.026 0.000 0.332 184 Y C -2.278 173.600 175.900 -0.037 0.000 1.037 184 Y CA -2.299 55.751 58.100 -0.084 0.000 1.296 184 Y CB 1.280 39.637 38.460 -0.172 0.000 1.099 184 Y HN 0.089 nan 8.280 nan 0.000 0.496 185 P HA -0.029 nan 4.420 nan 0.000 0.222 185 P C 0.138 177.494 177.300 0.094 0.000 1.153 185 P CA 0.955 64.101 63.100 0.077 0.000 0.798 185 P CB 0.757 32.475 31.700 0.031 0.000 0.796 186 T N -3.070 111.487 114.554 0.004 0.000 2.900 186 T HA 0.589 4.923 4.350 -0.027 0.000 0.295 186 T C -1.332 173.277 174.700 -0.152 0.000 1.044 186 T CA -0.659 61.451 62.100 0.018 0.000 0.995 186 T CB 1.500 70.370 68.868 0.003 0.000 1.072 186 T HN -0.153 nan 8.240 nan 0.000 0.473 187 Y N 0.030 120.362 120.300 0.052 0.000 2.425 187 Y HA 0.588 5.122 4.550 -0.027 0.000 0.344 187 Y C 0.214 176.104 175.900 -0.016 0.000 0.969 187 Y CA -0.786 57.341 58.100 0.045 0.000 1.052 187 Y CB 2.848 41.391 38.460 0.138 0.000 1.215 187 Y HN 0.752 nan 8.280 nan 0.000 0.451 188 T N 5.264 119.885 114.554 0.111 0.000 2.809 188 T HA 0.569 4.903 4.350 -0.027 0.000 0.296 188 T C -0.653 174.076 174.700 0.049 0.000 1.015 188 T CA -0.585 61.541 62.100 0.044 0.000 0.954 188 T CB 0.080 68.955 68.868 0.012 0.000 0.950 188 T HN 0.331 nan 8.240 nan 0.000 0.450 189 L N 2.985 124.213 121.223 0.007 0.000 2.317 189 L HA 0.661 4.985 4.340 -0.027 0.000 0.281 189 L C -0.258 176.597 176.870 -0.025 0.000 1.024 189 L CA -1.291 53.548 54.840 -0.002 0.000 0.810 189 L CB 1.756 43.785 42.059 -0.050 0.000 1.240 189 L HN 0.282 nan 8.230 nan 0.000 0.427 190 V N 3.744 123.652 119.914 -0.009 0.000 2.364 190 V HA 0.284 4.388 4.120 -0.027 0.000 0.272 190 V C 0.155 176.238 176.094 -0.019 0.000 1.036 190 V CA -0.595 61.694 62.300 -0.019 0.000 0.880 190 V CB 1.589 33.418 31.823 0.008 0.000 0.991 190 V HN 0.527 nan 8.190 nan 0.000 0.460 191 V N 3.056 122.923 119.914 -0.079 0.000 2.630 191 V HA 0.718 4.822 4.120 -0.027 0.000 0.305 191 V C -0.464 175.693 176.094 0.104 0.000 1.046 191 V CA -0.653 61.625 62.300 -0.038 0.000 0.934 191 V CB 1.620 33.342 31.823 -0.169 0.000 1.003 191 V HN 0.892 nan 8.190 nan 0.000 0.451 192 Q N 2.229 122.207 119.800 0.296 0.000 2.375 192 Q HA 0.796 5.120 4.340 -0.027 0.000 0.271 192 Q C -1.063 175.180 176.000 0.406 0.000 1.074 192 Q CA -0.807 55.229 55.803 0.388 0.000 0.808 192 Q CB 2.258 31.111 28.738 0.192 0.000 1.327 192 Q HN 1.249 nan 8.270 nan 0.000 0.441 193 A N 1.999 124.953 122.820 0.223 0.000 2.343 193 A HA 0.873 5.177 4.320 -0.027 0.000 0.308 193 A C -1.406 176.078 177.584 -0.167 0.000 1.092 193 A CA -0.212 51.708 52.037 -0.195 0.000 0.751 193 A CB 1.489 20.078 19.000 -0.685 0.000 1.203 193 A HN 0.720 nan 8.150 nan 0.000 0.452 194 A N 2.859 125.571 122.820 -0.179 0.000 2.393 194 A HA 0.728 5.032 4.320 -0.027 0.000 0.306 194 A C -0.373 177.133 177.584 -0.130 0.000 1.050 194 A CA -0.494 51.475 52.037 -0.113 0.000 0.724 194 A CB 0.877 19.844 19.000 -0.054 0.000 1.248 194 A HN 0.953 nan 8.150 nan 0.000 0.424 195 D N 0.644 120.988 120.400 -0.092 0.000 2.425 195 D HA 0.381 5.005 4.640 -0.027 0.000 0.274 195 D C 0.568 176.849 176.300 -0.033 0.000 1.242 195 D CA -0.468 53.492 54.000 -0.067 0.000 1.060 195 D CB -0.028 40.744 40.800 -0.047 0.000 1.112 195 D HN 0.689 nan 8.370 nan 0.000 0.561 196 L N -1.377 119.850 121.223 0.006 0.000 3.678 196 L HA -0.307 4.017 4.340 -0.027 0.000 0.425 196 L C -0.148 176.714 176.870 -0.014 0.000 1.240 196 L CA 0.687 55.539 54.840 0.021 0.000 0.876 196 L CB -2.009 40.049 42.059 -0.002 0.000 1.766 196 L HN 0.615 nan 8.230 nan 0.000 0.917 197 Q N -1.921 117.877 119.800 -0.003 0.000 2.475 197 Q HA -0.292 4.032 4.340 -0.027 0.000 0.280 197 Q C 1.267 177.242 176.000 -0.041 0.000 1.234 197 Q CA 1.074 56.865 55.803 -0.021 0.000 0.873 197 Q CB -1.612 27.114 28.738 -0.021 0.000 1.256 197 Q HN 1.012 nan 8.270 nan 0.000 0.475 198 G N -1.049 107.719 108.800 -0.054 0.000 2.213 198 G HA2 -0.283 3.661 3.960 -0.027 0.000 0.236 198 G HA3 -0.283 3.661 3.960 -0.027 0.000 0.236 198 G C 0.499 175.380 174.900 -0.032 0.000 0.991 198 G CA 0.269 45.340 45.100 -0.048 0.000 0.629 198 G HN 0.333 nan 8.290 nan 0.000 0.517 199 E N 0.704 120.885 120.200 -0.033 0.000 2.472 199 E HA 0.253 4.587 4.350 -0.027 0.000 0.196 199 E C 1.728 178.316 176.600 -0.021 0.000 1.033 199 E CA 0.764 57.148 56.400 -0.027 0.000 0.886 199 E CB 0.518 30.197 29.700 -0.035 0.000 0.944 199 E HN 0.597 nan 8.360 nan 0.000 0.492 200 G N 0.725 109.512 108.800 -0.022 0.000 2.945 200 G HA2 0.425 4.369 3.960 -0.027 0.000 0.156 200 G HA3 0.425 4.369 3.960 -0.027 0.000 0.156 200 G C -0.022 174.870 174.900 -0.014 0.000 1.375 200 G CA -0.710 44.381 45.100 -0.015 0.000 1.039 200 G HN 0.017 nan 8.290 nan 0.000 0.586 201 L N 1.296 122.510 121.223 -0.014 0.000 2.490 201 L HA 0.321 4.645 4.340 -0.027 0.000 0.274 201 L C 0.672 177.530 176.870 -0.020 0.000 1.201 201 L CA -0.133 54.700 54.840 -0.011 0.000 0.869 201 L CB 0.783 42.836 42.059 -0.010 0.000 1.123 201 L HN 0.566 nan 8.230 nan 0.000 0.484 202 S N 1.128 116.825 115.700 -0.004 0.000 2.671 202 S HA 0.804 5.258 4.470 -0.027 0.000 0.299 202 S C -0.517 174.102 174.600 0.032 0.000 1.116 202 S CA -0.744 57.459 58.200 0.004 0.000 0.912 202 S CB 2.504 65.717 63.200 0.022 0.000 1.130 202 S HN 0.604 nan 8.310 nan 0.000 0.501 203 T N 0.462 115.057 114.554 0.069 0.000 2.821 203 T HA 0.776 5.110 4.350 -0.027 0.000 0.306 203 T C -1.135 173.736 174.700 0.286 0.000 1.313 203 T CA -0.168 62.014 62.100 0.137 0.000 1.012 203 T CB 1.588 70.523 68.868 0.112 0.000 1.298 203 T HN 1.255 nan 8.240 nan 0.000 0.502 204 T N -0.084 114.651 114.554 0.302 0.000 2.887 204 T HA 0.969 5.303 4.350 -0.027 0.000 0.292 204 T C -0.465 174.350 174.700 0.191 0.000 1.087 204 T CA -0.253 62.020 62.100 0.289 0.000 1.009 204 T CB 1.643 70.591 68.868 0.133 0.000 1.203 204 T HN 1.194 nan 8.240 nan 0.000 0.518 205 A N 0.749 123.509 122.820 -0.101 0.000 2.515 205 A HA 0.831 5.135 4.320 -0.027 0.000 0.299 205 A C -1.675 175.803 177.584 -0.176 0.000 1.179 205 A CA -1.139 50.779 52.037 -0.197 0.000 0.656 205 A CB 1.077 19.803 19.000 -0.457 0.000 1.306 205 A HN 0.872 nan 8.150 nan 0.000 0.459 206 K N -0.409 119.928 120.400 -0.105 0.000 2.371 206 K HA 0.718 5.022 4.320 -0.027 0.000 0.251 206 K C -0.917 175.689 176.600 0.011 0.000 0.934 206 K CA -0.433 55.821 56.287 -0.056 0.000 0.798 206 K CB 2.477 34.954 32.500 -0.038 0.000 1.204 206 K HN 0.966 nan 8.250 nan 0.000 0.427 207 A N 2.237 125.044 122.820 -0.022 0.000 2.310 207 A HA 0.448 4.752 4.320 -0.027 0.000 0.304 207 A C -0.784 176.773 177.584 -0.045 0.000 1.231 207 A CA -0.670 51.359 52.037 -0.014 0.000 0.799 207 A CB 0.725 19.651 19.000 -0.123 0.000 1.162 207 A HN 0.410 nan 8.150 nan 0.000 0.486 208 V N 4.844 124.748 119.914 -0.017 0.000 2.348 208 V HA 0.302 4.406 4.120 -0.027 0.000 0.270 208 V C -0.099 175.977 176.094 -0.030 0.000 1.037 208 V CA 0.015 62.305 62.300 -0.016 0.000 0.872 208 V CB 0.591 32.411 31.823 -0.004 0.000 1.002 208 V HN 0.723 nan 8.190 nan 0.000 0.464 209 I N 4.127 124.675 120.570 -0.038 0.000 2.377 209 I HA 0.416 4.570 4.170 -0.027 0.000 0.293 209 I C 0.260 176.426 176.117 0.082 0.000 0.987 209 I CA -0.111 61.160 61.300 -0.048 0.000 1.185 209 I CB 1.848 39.689 38.000 -0.266 0.000 1.341 209 I HN 0.450 nan 8.210 nan 0.000 0.455 210 T N 5.544 120.140 114.554 0.071 0.000 2.779 210 T HA 0.368 4.702 4.350 -0.027 0.000 0.280 210 T C -0.087 174.687 174.700 0.123 0.000 0.987 210 T CA -0.461 61.699 62.100 0.100 0.000 0.966 210 T CB 1.616 70.518 68.868 0.056 0.000 0.933 210 T HN 0.183 nan 8.240 nan 0.000 0.442 211 V N 5.415 125.428 119.914 0.165 0.000 2.488 211 V HA 0.356 4.460 4.120 -0.027 0.000 0.277 211 V C 0.413 176.565 176.094 0.096 0.000 1.046 211 V CA -0.477 61.916 62.300 0.156 0.000 0.986 211 V CB 0.586 32.533 31.823 0.206 0.000 0.989 211 V HN 0.658 nan 8.190 nan 0.000 0.475 212 K N 2.467 122.912 120.400 0.075 0.000 2.280 212 K HA 0.482 4.786 4.320 -0.027 0.000 0.234 212 K C -0.357 176.269 176.600 0.043 0.000 1.028 212 K CA -0.854 55.464 56.287 0.051 0.000 0.882 212 K CB 1.748 34.272 32.500 0.041 0.000 1.194 212 K HN 0.773 nan 8.250 nan 0.000 0.458 213 D N 0.000 120.419 120.400 0.031 0.000 6.856 213 D HA 0.000 4.624 4.640 -0.027 0.000 0.175 213 D CA 0.000 54.015 54.000 0.024 0.000 0.868 213 D CB 0.000 40.810 40.800 0.017 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683