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 2j6p_1_E DATA FIRST_RESID 3 DATA SEQUENCE NYTYIKPEEL VELLDNPDSL VKAAVIDCRD SDRDCGFIVN SINMPTISCT DATA SEQUENCE EEMYEKLAKT LFEEKKELAV FHCAQSLVRA PKGANRFALA QKKLGYVLPA DATA SEQUENCE VYVLRGGWEA FYHMYGDVRP DLMYVKLGPE QKLISEEDLN SAVDH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.449 175.510 -0.102 0.000 1.280 3 N CA 0.000 52.946 53.050 -0.173 0.000 0.885 3 N CB 0.000 38.335 38.487 -0.254 0.000 1.341 4 Y N -2.525 117.668 120.300 -0.178 0.000 2.670 4 Y HA 0.833 5.388 4.550 0.008 0.000 0.334 4 Y C -0.443 175.313 175.900 -0.241 0.000 1.185 4 Y CA -0.610 57.340 58.100 -0.251 0.000 1.053 4 Y CB 0.777 39.064 38.460 -0.288 0.000 1.298 4 Y HN 0.820 nan 8.280 nan 0.000 0.459 5 T N -2.678 111.865 114.554 -0.019 0.000 2.773 5 T HA 0.619 4.975 4.350 0.010 0.000 0.278 5 T C -1.537 173.248 174.700 0.141 0.000 1.011 5 T CA -0.916 61.225 62.100 0.067 0.000 1.014 5 T CB 1.466 70.394 68.868 0.101 0.000 1.293 5 T HN 0.604 nan 8.240 nan 0.000 0.554 6 Y N -0.194 120.300 120.300 0.324 0.000 2.352 6 Y HA 0.705 5.260 4.550 0.008 0.000 0.326 6 Y C 0.217 176.292 175.900 0.293 0.000 1.166 6 Y CA -0.925 57.354 58.100 0.298 0.000 1.182 6 Y CB 1.300 39.892 38.460 0.221 0.000 1.216 6 Y HN 0.639 nan 8.280 nan 0.000 0.474 7 I N 2.653 123.456 120.570 0.388 0.000 2.647 7 I HA 0.400 4.576 4.170 0.010 0.000 0.295 7 I C -1.286 174.960 176.117 0.215 0.000 1.078 7 I CA -0.871 60.572 61.300 0.239 0.000 1.048 7 I CB 1.499 39.564 38.000 0.107 0.000 1.239 7 I HN 0.611 nan 8.210 nan 0.000 0.421 8 K N 6.878 127.378 120.400 0.166 0.000 2.090 8 K HA 0.401 4.727 4.320 0.010 0.000 0.250 8 K C -2.068 174.634 176.600 0.171 0.000 1.004 8 K CA -1.259 55.127 56.287 0.165 0.000 0.919 8 K CB 0.409 32.992 32.500 0.138 0.000 1.045 8 K HN 0.316 nan 8.250 nan 0.000 0.471 9 P HA -0.172 nan 4.420 nan 0.000 0.215 9 P C 0.315 177.782 177.300 0.279 0.000 1.157 9 P CA 1.317 64.629 63.100 0.352 0.000 0.863 9 P CB 0.228 32.192 31.700 0.440 0.000 0.787 10 E N 0.247 120.629 120.200 0.304 0.000 2.065 10 E HA -0.237 4.119 4.350 0.010 0.000 0.201 10 E C 1.957 178.609 176.600 0.087 0.000 1.016 10 E CA 1.560 58.090 56.400 0.216 0.000 0.818 10 E CB -1.031 28.781 29.700 0.187 0.000 0.749 10 E HN 0.411 nan 8.360 nan 0.000 0.453 11 E N -0.127 120.121 120.200 0.079 0.000 2.085 11 E HA -0.180 4.176 4.350 0.010 0.000 0.194 11 E C 1.986 178.581 176.600 -0.008 0.000 0.994 11 E CA 0.901 57.317 56.400 0.027 0.000 0.801 11 E CB -0.119 29.595 29.700 0.024 0.000 0.743 11 E HN 0.117 nan 8.360 nan 0.000 0.453 12 L N 0.574 121.804 121.223 0.011 0.000 2.109 12 L HA -0.088 4.258 4.340 0.010 0.000 0.207 12 L C 2.320 179.175 176.870 -0.024 0.000 1.086 12 L CA 1.178 56.002 54.840 -0.026 0.000 0.760 12 L CB -0.336 41.695 42.059 -0.046 0.000 0.910 12 L HN 0.113 nan 8.230 nan 0.000 0.437 13 V N -1.473 118.419 119.914 -0.037 0.000 2.407 13 V HA -0.219 3.906 4.120 0.010 0.000 0.248 13 V C 2.334 178.381 176.094 -0.079 0.000 1.055 13 V CA 1.951 64.178 62.300 -0.123 0.000 1.049 13 V CB -0.615 30.945 31.823 -0.439 0.000 0.662 13 V HN 0.558 nan 8.190 nan 0.000 0.455 14 E N -0.108 120.061 120.200 -0.052 0.000 2.070 14 E HA -0.233 4.123 4.350 0.010 0.000 0.197 14 E C 2.130 178.710 176.600 -0.034 0.000 1.004 14 E CA 1.953 58.334 56.400 -0.031 0.000 0.805 14 E CB -0.284 29.406 29.700 -0.017 0.000 0.744 14 E HN 0.592 nan 8.360 nan 0.000 0.451 15 L N 0.667 121.864 121.223 -0.044 0.000 2.017 15 L HA -0.161 4.185 4.340 0.010 0.000 0.208 15 L C 2.381 179.229 176.870 -0.037 0.000 1.073 15 L CA 1.322 56.133 54.840 -0.049 0.000 0.745 15 L CB -0.431 41.584 42.059 -0.075 0.000 0.894 15 L HN 0.106 nan 8.230 nan 0.000 0.432 16 L N -1.244 119.960 121.223 -0.033 0.000 2.156 16 L HA -0.139 4.206 4.340 0.010 0.000 0.208 16 L C 1.588 178.452 176.870 -0.009 0.000 1.095 16 L CA 0.695 55.526 54.840 -0.016 0.000 0.770 16 L CB -0.607 41.454 42.059 0.004 0.000 0.914 16 L HN 0.214 nan 8.230 nan 0.000 0.439 17 D N -0.202 120.187 120.400 -0.018 0.000 2.363 17 D HA -0.039 4.607 4.640 0.010 0.000 0.220 17 D C 0.426 176.721 176.300 -0.008 0.000 0.994 17 D CA 0.549 54.542 54.000 -0.012 0.000 0.890 17 D CB -0.150 40.638 40.800 -0.019 0.000 0.906 17 D HN 0.137 nan 8.370 nan 0.000 0.530 18 N N 0.098 118.791 118.700 -0.011 0.000 2.417 18 N HA 0.173 4.918 4.740 0.010 0.000 0.274 18 N C -2.068 173.436 175.510 -0.009 0.000 0.987 18 N CA -2.019 51.025 53.050 -0.009 0.000 0.912 18 N CB 2.283 40.764 38.487 -0.011 0.000 1.177 18 N HN -0.300 nan 8.380 nan 0.000 0.490 19 P HA -0.058 nan 4.420 nan 0.000 0.217 19 P C 0.209 177.503 177.300 -0.010 0.000 1.150 19 P CA 1.090 64.186 63.100 -0.007 0.000 0.832 19 P CB 0.449 32.146 31.700 -0.004 0.000 0.787 20 D N -0.784 119.610 120.400 -0.009 0.000 2.085 20 D HA -0.088 4.558 4.640 0.010 0.000 0.199 20 D C 2.072 178.365 176.300 -0.012 0.000 0.981 20 D CA 1.313 55.307 54.000 -0.009 0.000 0.834 20 D CB -1.007 39.789 40.800 -0.007 0.000 0.992 20 D HN 0.073 nan 8.370 nan 0.000 0.457 21 S N 0.999 116.691 115.700 -0.013 0.000 2.374 21 S HA -0.187 4.289 4.470 0.010 0.000 0.227 21 S C 1.968 176.555 174.600 -0.022 0.000 1.037 21 S CA 0.730 58.919 58.200 -0.018 0.000 1.024 21 S CB -0.424 62.761 63.200 -0.024 0.000 0.861 21 S HN 0.170 nan 8.310 nan 0.000 0.456 22 L N 1.921 123.131 121.223 -0.021 0.000 2.027 22 L HA 0.023 4.369 4.340 0.010 0.000 0.206 22 L C 2.395 179.250 176.870 -0.026 0.000 1.074 22 L CA 1.500 56.325 54.840 -0.024 0.000 0.745 22 L CB -0.626 41.421 42.059 -0.019 0.000 0.898 22 L HN 0.258 nan 8.230 nan 0.000 0.433 23 V N -1.056 118.845 119.914 -0.022 0.000 2.867 23 V HA -0.233 3.893 4.120 0.010 0.000 0.260 23 V C 2.094 178.173 176.094 -0.025 0.000 1.099 23 V CA 1.857 64.142 62.300 -0.025 0.000 1.122 23 V CB -0.689 31.119 31.823 -0.024 0.000 0.708 23 V HN 0.579 nan 8.190 nan 0.000 0.490 24 K N 0.918 121.307 120.400 -0.019 0.000 2.444 24 K HA 0.462 4.788 4.320 0.010 0.000 0.193 24 K C 0.481 177.079 176.600 -0.002 0.000 1.024 24 K CA 0.522 56.803 56.287 -0.010 0.000 1.077 24 K CB 0.353 32.852 32.500 -0.002 0.000 0.833 24 K HN 0.611 nan 8.250 nan 0.000 0.517 25 A N 0.839 123.648 122.820 -0.018 0.000 2.365 25 A HA 0.791 5.116 4.320 0.010 0.000 0.318 25 A C -1.088 176.470 177.584 -0.043 0.000 1.091 25 A CA -0.762 51.262 52.037 -0.022 0.000 0.763 25 A CB 1.403 20.380 19.000 -0.039 0.000 1.248 25 A HN 0.124 nan 8.150 nan 0.000 0.442 26 A N 1.359 124.144 122.820 -0.058 0.000 2.350 26 A HA 0.696 5.022 4.320 0.010 0.000 0.324 26 A C -0.811 176.678 177.584 -0.158 0.000 1.118 26 A CA -0.475 51.494 52.037 -0.115 0.000 0.783 26 A CB 1.228 20.142 19.000 -0.144 0.000 1.236 26 A HN 1.124 nan 8.150 nan 0.000 0.457 27 V N 3.004 122.820 119.914 -0.164 0.000 2.370 27 V HA 0.359 4.485 4.120 0.010 0.000 0.283 27 V C -0.666 175.254 176.094 -0.289 0.000 1.023 27 V CA -0.107 62.091 62.300 -0.169 0.000 0.857 27 V CB 1.044 32.827 31.823 -0.067 0.000 0.985 27 V HN 0.681 nan 8.190 nan 0.000 0.443 28 I N 4.203 124.482 120.570 -0.486 0.000 2.328 28 I HA 0.323 4.499 4.170 0.010 0.000 0.287 28 I C 0.010 175.798 176.117 -0.548 0.000 1.012 28 I CA -0.003 60.902 61.300 -0.658 0.000 1.195 28 I CB 1.318 38.519 38.000 -1.331 0.000 1.350 28 I HN 0.486 nan 8.210 nan 0.000 0.464 29 D N 5.657 125.782 120.400 -0.459 0.000 2.339 29 D HA 0.170 4.816 4.640 0.010 0.000 0.241 29 D C 0.067 176.152 176.300 -0.358 0.000 1.183 29 D CA -0.183 53.474 54.000 -0.572 0.000 0.859 29 D CB 1.232 41.812 40.800 -0.366 0.000 1.067 29 D HN 0.562 nan 8.370 nan 0.000 0.484 30 C N 4.540 123.664 119.300 -0.292 0.000 2.693 30 C HA 0.249 4.715 4.460 0.010 0.000 0.286 30 C C 1.240 176.190 174.990 -0.067 0.000 1.277 30 C CA -0.481 58.480 59.018 -0.094 0.000 1.705 30 C CB -1.226 26.528 27.740 0.024 0.000 1.879 30 C HN 0.431 nan 8.230 nan 0.000 0.607 31 R N 1.632 122.068 120.500 -0.106 0.000 2.649 31 R HA 0.332 4.678 4.340 0.010 0.000 0.270 31 R C 0.463 176.727 176.300 -0.059 0.000 1.105 31 R CA 0.522 56.588 56.100 -0.056 0.000 1.193 31 R CB 0.539 30.806 30.300 -0.056 0.000 1.120 31 R HN 0.552 nan 8.270 nan 0.000 0.561 32 D N -1.368 119.010 120.400 -0.037 0.000 3.040 32 D HA -0.049 4.597 4.640 0.010 0.000 0.221 32 D C 0.872 177.149 176.300 -0.038 0.000 1.515 32 D CA -0.142 53.836 54.000 -0.037 0.000 1.379 32 D CB -0.287 40.503 40.800 -0.016 0.000 0.992 32 D HN 0.363 nan 8.370 nan 0.000 0.234 33 S N -0.246 115.442 115.700 -0.021 0.000 2.558 33 S HA 0.011 4.487 4.470 0.010 0.000 0.217 33 S C 0.685 175.275 174.600 -0.016 0.000 0.975 33 S CA 0.425 58.613 58.200 -0.019 0.000 0.912 33 S CB -0.325 62.870 63.200 -0.009 0.000 0.776 33 S HN 0.432 nan 8.310 nan 0.000 0.526 34 D N 0.317 120.708 120.400 -0.014 0.000 2.363 34 D HA 0.120 4.766 4.640 0.010 0.000 0.214 34 D C 1.667 177.946 176.300 -0.033 0.000 1.093 34 D CA -0.353 53.643 54.000 -0.007 0.000 0.837 34 D CB -0.193 40.617 40.800 0.016 0.000 0.948 34 D HN 0.088 nan 8.370 nan 0.000 0.507 35 R N 1.360 121.826 120.500 -0.056 0.000 2.081 35 R HA -0.098 4.248 4.340 0.010 0.000 0.235 35 R C 0.280 176.548 176.300 -0.054 0.000 1.131 35 R CA 1.141 57.183 56.100 -0.096 0.000 0.960 35 R CB -0.442 29.777 30.300 -0.134 0.000 0.856 35 R HN 0.064 nan 8.270 nan 0.000 0.436 36 D N -0.303 120.092 120.400 -0.009 0.000 2.352 36 D HA -0.042 4.604 4.640 0.010 0.000 0.232 36 D C 1.536 177.881 176.300 0.075 0.000 1.055 36 D CA 0.126 54.190 54.000 0.106 0.000 0.891 36 D CB -0.424 40.413 40.800 0.061 0.000 0.897 36 D HN 0.187 nan 8.370 nan 0.000 0.529 37 C N 0.413 119.700 119.300 -0.021 0.000 2.413 37 C HA 0.213 4.679 4.460 0.010 0.000 0.277 37 C C 1.479 176.400 174.990 -0.115 0.000 1.265 37 C CA 1.093 60.078 59.018 -0.054 0.000 1.752 37 C CB -0.777 26.934 27.740 -0.048 0.000 1.998 37 C HN 0.504 nan 8.230 nan 0.000 0.489 38 G N -1.380 107.260 108.800 -0.267 0.000 2.361 38 G HA2 0.490 4.455 3.960 0.010 0.000 0.299 38 G HA3 0.490 4.455 3.960 0.010 0.000 0.299 38 G C -1.223 173.050 174.900 -1.045 0.000 1.544 38 G CA -0.172 44.647 45.100 -0.469 0.000 0.860 38 G HN 0.506 nan 8.290 nan 0.000 0.610 39 F N -1.424 118.124 119.950 -0.670 0.000 2.817 39 F HA 0.780 5.313 4.527 0.009 0.000 0.317 39 F C -1.078 174.731 175.800 0.016 0.000 1.168 39 F CA -1.704 55.904 58.000 -0.653 0.000 0.911 39 F CB 0.805 39.596 39.000 -0.347 0.000 1.337 39 F HN 0.498 nan 8.300 nan 0.000 0.464 40 I N 2.424 123.209 120.570 0.359 0.000 2.365 40 I HA 0.368 4.544 4.170 0.010 0.000 0.291 40 I C 0.041 176.265 176.117 0.178 0.000 1.004 40 I CA -1.135 60.341 61.300 0.294 0.000 1.311 40 I CB 1.598 39.693 38.000 0.158 0.000 1.401 40 I HN 0.606 nan 8.210 nan 0.000 0.491 41 V N 8.237 128.102 119.914 -0.081 0.000 2.872 41 V HA -0.013 4.113 4.120 0.010 0.000 0.307 41 V C 0.842 176.840 176.094 -0.160 0.000 1.072 41 V CA 0.260 62.335 62.300 -0.374 0.000 1.148 41 V CB 0.289 31.504 31.823 -1.013 0.000 0.954 41 V HN 1.053 nan 8.190 nan 0.000 0.490 42 N N 2.032 120.645 118.700 -0.145 0.000 2.778 42 N HA -0.166 4.580 4.740 0.010 0.000 0.249 42 N C 0.400 175.845 175.510 -0.108 0.000 1.069 42 N CA 1.252 54.231 53.050 -0.117 0.000 0.831 42 N CB -1.613 36.814 38.487 -0.101 0.000 1.142 42 N HN 1.041 nan 8.380 nan 0.000 0.573 43 S N 0.315 115.963 115.700 -0.087 0.000 2.563 43 S HA 0.340 4.816 4.470 0.010 0.000 0.284 43 S C 0.656 175.153 174.600 -0.172 0.000 1.331 43 S CA -0.401 57.734 58.200 -0.108 0.000 1.047 43 S CB 0.973 64.150 63.200 -0.039 0.000 0.859 43 S HN 0.251 nan 8.310 nan 0.000 0.514 44 I N 2.526 122.974 120.570 -0.204 0.000 2.325 44 I HA 0.196 4.371 4.170 0.010 0.000 0.291 44 I C 0.041 176.009 176.117 -0.247 0.000 1.019 44 I CA -0.559 60.609 61.300 -0.220 0.000 1.302 44 I CB 0.452 38.316 38.000 -0.226 0.000 1.401 44 I HN 0.549 nan 8.210 nan 0.000 0.485 45 N N 8.380 126.946 118.700 -0.224 0.000 2.401 45 N HA 0.286 5.032 4.740 0.010 0.000 0.255 45 N C -0.634 174.765 175.510 -0.185 0.000 1.110 45 N CA -0.020 52.901 53.050 -0.215 0.000 0.949 45 N CB 1.143 39.520 38.487 -0.184 0.000 1.110 45 N HN 0.439 nan 8.380 nan 0.000 0.490 46 M N 3.775 123.270 119.600 -0.175 0.000 2.182 46 M HA 0.272 4.758 4.480 0.010 0.000 0.285 46 M C -2.473 173.787 176.300 -0.067 0.000 0.956 46 M CA -1.801 53.413 55.300 -0.144 0.000 0.878 46 M CB 1.150 33.667 32.600 -0.138 0.000 1.373 46 M HN 0.004 nan 8.290 nan 0.000 0.393 47 P HA 0.091 nan 4.420 nan 0.000 0.264 47 P C 0.763 178.082 177.300 0.031 0.000 1.229 47 P CA 0.328 63.409 63.100 -0.031 0.000 0.780 47 P CB 0.247 31.920 31.700 -0.045 0.000 0.808 48 T N 3.382 117.982 114.554 0.076 0.000 2.778 48 T HA -0.173 4.183 4.350 0.010 0.000 0.269 48 T C 1.609 176.370 174.700 0.102 0.000 1.050 48 T CA 0.889 63.074 62.100 0.141 0.000 1.137 48 T CB -0.506 68.430 68.868 0.114 0.000 0.860 48 T HN 0.419 nan 8.240 nan 0.000 0.468 49 I N 1.231 121.835 120.570 0.058 0.000 2.454 49 I HA -0.159 4.017 4.170 0.010 0.000 0.254 49 I C 1.645 177.787 176.117 0.042 0.000 1.156 49 I CA 1.406 62.732 61.300 0.043 0.000 1.433 49 I CB 0.068 38.084 38.000 0.026 0.000 1.082 49 I HN 0.296 nan 8.210 nan 0.000 0.432 50 S N -1.954 113.768 115.700 0.037 0.000 2.787 50 S HA 0.220 4.696 4.470 0.010 0.000 0.255 50 S C 0.436 175.049 174.600 0.022 0.000 1.051 50 S CA -0.648 57.566 58.200 0.024 0.000 1.124 50 S CB -0.752 62.448 63.200 0.000 0.000 1.104 50 S HN 0.276 nan 8.310 nan 0.000 0.623 51 C N 3.865 123.187 119.300 0.037 0.000 2.652 51 C HA 0.711 5.177 4.460 0.010 0.000 0.412 51 C C 1.237 176.297 174.990 0.117 0.000 1.294 51 C CA -0.085 58.925 59.018 -0.014 0.000 2.127 51 C CB 0.296 27.904 27.740 -0.218 0.000 2.691 51 C HN 0.720 nan 8.230 nan 0.000 0.615 52 T N -1.053 113.543 114.554 0.070 0.000 2.926 52 T HA 0.326 4.682 4.350 0.010 0.000 0.289 52 T C 0.840 175.666 174.700 0.209 0.000 1.054 52 T CA -0.551 61.629 62.100 0.133 0.000 1.015 52 T CB 1.265 70.169 68.868 0.060 0.000 1.167 52 T HN 0.772 nan 8.240 nan 0.000 0.526 53 E N 0.318 120.633 120.200 0.193 0.000 2.070 53 E HA -0.288 4.067 4.350 0.010 0.000 0.197 53 E C 1.731 178.441 176.600 0.183 0.000 1.004 53 E CA 1.801 58.328 56.400 0.212 0.000 0.805 53 E CB -0.086 29.674 29.700 0.101 0.000 0.744 53 E HN 0.831 nan 8.360 nan 0.000 0.451 54 E N -0.428 119.833 120.200 0.101 0.000 2.204 54 E HA -0.167 4.189 4.350 0.010 0.000 0.194 54 E C 2.109 178.745 176.600 0.060 0.000 0.989 54 E CA 0.779 57.221 56.400 0.071 0.000 0.824 54 E CB 0.013 29.737 29.700 0.040 0.000 0.756 54 E HN 0.377 nan 8.360 nan 0.000 0.477 55 M N -0.679 118.933 119.600 0.021 0.000 2.117 55 M HA -0.170 4.315 4.480 0.010 0.000 0.262 55 M C 1.634 177.896 176.300 -0.064 0.000 1.065 55 M CA 1.440 56.695 55.300 -0.075 0.000 1.114 55 M CB -0.242 32.244 32.600 -0.189 0.000 1.361 55 M HN 0.175 nan 8.290 nan 0.000 0.408 56 Y N 0.272 120.647 120.300 0.124 0.000 2.352 56 Y HA -0.144 4.412 4.550 0.009 0.000 0.292 56 Y C 2.244 178.252 175.900 0.180 0.000 1.136 56 Y CA 1.080 59.311 58.100 0.218 0.000 1.227 56 Y CB -0.358 38.227 38.460 0.208 0.000 0.991 56 Y HN 0.290 nan 8.280 nan 0.000 0.545 57 E N 0.284 120.619 120.200 0.224 0.000 2.072 57 E HA -0.172 4.184 4.350 0.010 0.000 0.191 57 E C 1.963 178.652 176.600 0.148 0.000 0.985 57 E CA 1.096 57.579 56.400 0.139 0.000 0.801 57 E CB -0.051 29.700 29.700 0.085 0.000 0.750 57 E HN 0.458 nan 8.360 nan 0.000 0.452 58 K N 0.756 121.228 120.400 0.120 0.000 2.057 58 K HA -0.080 4.246 4.320 0.010 0.000 0.206 58 K C 2.314 178.995 176.600 0.135 0.000 1.050 58 K CA 0.619 56.968 56.287 0.103 0.000 0.935 58 K CB -0.192 32.341 32.500 0.055 0.000 0.715 58 K HN 0.130 nan 8.250 nan 0.000 0.439 59 L N 1.096 122.419 121.223 0.167 0.000 1.990 59 L HA -0.276 4.070 4.340 0.010 0.000 0.213 59 L C 2.517 179.601 176.870 0.357 0.000 1.072 59 L CA 1.699 56.680 54.840 0.235 0.000 0.755 59 L CB -0.594 41.660 42.059 0.327 0.000 0.889 59 L HN 0.227 nan 8.230 nan 0.000 0.432 60 A N -0.192 122.885 122.820 0.428 0.000 1.903 60 A HA -0.334 3.992 4.320 0.010 0.000 0.219 60 A C 2.355 179.995 177.584 0.093 0.000 1.191 60 A CA 2.389 54.561 52.037 0.225 0.000 0.638 60 A CB -0.667 18.288 19.000 -0.075 0.000 0.823 60 A HN 0.477 nan 8.150 nan 0.000 0.451 61 K N -1.258 119.247 120.400 0.176 0.000 2.009 61 K HA -0.155 4.171 4.320 0.010 0.000 0.210 61 K C 2.113 178.762 176.600 0.082 0.000 1.049 61 K CA 1.961 58.320 56.287 0.119 0.000 0.929 61 K CB -0.402 32.225 32.500 0.212 0.000 0.714 61 K HN 0.491 nan 8.250 nan 0.000 0.440 62 T N 1.773 116.387 114.554 0.100 0.000 2.720 62 T HA -0.125 4.231 4.350 0.010 0.000 0.268 62 T C 1.746 176.477 174.700 0.051 0.000 1.037 62 T CA 1.357 63.498 62.100 0.068 0.000 1.144 62 T CB -0.079 68.822 68.868 0.055 0.000 0.864 62 T HN 0.179 nan 8.240 nan 0.000 0.444 63 L N -0.436 120.842 121.223 0.092 0.000 2.179 63 L HA 0.118 4.464 4.340 0.010 0.000 0.208 63 L C 2.210 179.113 176.870 0.056 0.000 1.096 63 L CA 0.596 55.485 54.840 0.082 0.000 0.779 63 L CB -0.520 41.635 42.059 0.160 0.000 0.922 63 L HN 0.173 nan 8.230 nan 0.000 0.443 64 F N 1.730 121.570 119.950 -0.183 0.000 2.046 64 F HA -0.261 4.272 4.527 0.009 0.000 0.297 64 F C 2.391 178.087 175.800 -0.173 0.000 1.123 64 F CA 1.904 59.722 58.000 -0.303 0.000 1.199 64 F CB -0.264 38.248 39.000 -0.814 0.000 0.972 64 F HN 0.033 nan 8.300 nan 0.000 0.474 65 E N -0.165 119.953 120.200 -0.137 0.000 2.097 65 E HA -0.267 4.088 4.350 0.010 0.000 0.196 65 E C 1.887 178.376 176.600 -0.185 0.000 1.000 65 E CA 1.771 58.063 56.400 -0.181 0.000 0.804 65 E CB -0.342 29.359 29.700 0.002 0.000 0.740 65 E HN 0.604 nan 8.360 nan 0.000 0.454 66 E N 0.040 120.172 120.200 -0.114 0.000 2.511 66 E HA -0.060 4.296 4.350 0.010 0.000 0.196 66 E C 0.033 176.565 176.600 -0.115 0.000 1.066 66 E CA 0.037 56.383 56.400 -0.091 0.000 0.871 66 E CB 0.216 29.887 29.700 -0.050 0.000 0.863 66 E HN -0.027 nan 8.360 nan 0.000 0.520 67 K N 0.361 120.649 120.400 -0.186 0.000 3.379 67 K HA -0.114 4.211 4.320 0.010 0.000 0.300 67 K C -0.756 175.794 176.600 -0.082 0.000 1.302 67 K CA 0.441 56.623 56.287 -0.175 0.000 0.877 67 K CB -0.880 31.539 32.500 -0.134 0.000 1.343 67 K HN -0.060 nan 8.250 nan 0.000 0.488 68 K N 0.806 121.182 120.400 -0.041 0.000 2.295 68 K HA 0.098 4.424 4.320 0.010 0.000 0.270 68 K C 0.751 177.382 176.600 0.051 0.000 1.011 68 K CA 0.185 56.478 56.287 0.010 0.000 0.953 68 K CB 0.657 33.175 32.500 0.029 0.000 0.956 68 K HN 0.252 nan 8.250 nan 0.000 0.477 69 E N 1.122 121.362 120.200 0.067 0.000 2.473 69 E HA 0.109 4.465 4.350 0.010 0.000 0.204 69 E C -0.343 176.369 176.600 0.187 0.000 0.994 69 E CA 0.091 56.559 56.400 0.112 0.000 0.945 69 E CB 0.439 30.188 29.700 0.082 0.000 0.990 69 E HN 0.241 nan 8.360 nan 0.000 0.493 70 L N 0.550 121.877 121.223 0.174 0.000 2.436 70 L HA 0.574 4.919 4.340 0.010 0.000 0.268 70 L C -1.135 175.857 176.870 0.203 0.000 0.974 70 L CA -0.753 54.245 54.840 0.263 0.000 0.826 70 L CB 2.236 44.347 42.059 0.087 0.000 1.291 70 L HN -0.146 nan 8.230 nan 0.000 0.406 71 A N 3.282 126.291 122.820 0.315 0.000 2.340 71 A HA 0.778 5.103 4.320 0.010 0.000 0.297 71 A C -0.969 176.765 177.584 0.251 0.000 1.195 71 A CA -0.514 51.611 52.037 0.147 0.000 0.769 71 A CB 1.121 20.162 19.000 0.070 0.000 1.163 71 A HN 0.362 nan 8.150 nan 0.000 0.472 72 V N 3.241 123.192 119.914 0.062 0.000 2.350 72 V HA 0.386 4.512 4.120 0.010 0.000 0.276 72 V C -0.792 175.278 176.094 -0.042 0.000 1.028 72 V CA -0.162 62.210 62.300 0.120 0.000 0.860 72 V CB 0.280 32.133 31.823 0.049 0.000 0.990 72 V HN 0.693 nan 8.190 nan 0.000 0.453 73 F N 4.763 124.695 119.950 -0.030 0.000 2.408 73 F HA 0.648 5.180 4.527 0.008 0.000 0.344 73 F C 0.434 176.235 175.800 0.002 0.000 1.112 73 F CA -0.236 57.711 58.000 -0.089 0.000 1.096 73 F CB 1.126 40.031 39.000 -0.157 0.000 1.129 73 F HN 0.773 nan 8.300 nan 0.000 0.486 74 H N 0.863 119.980 119.070 0.079 0.000 2.980 74 H HA 0.726 5.288 4.556 0.010 0.000 0.367 74 H C -0.658 174.733 175.328 0.105 0.000 1.206 74 H CA -1.370 54.739 56.048 0.102 0.000 1.126 74 H CB 1.140 30.963 29.762 0.102 0.000 1.838 74 H HN 0.696 nan 8.280 nan 0.000 0.552 75 C N 0.519 119.947 119.300 0.213 0.000 4.131 75 C HA 0.936 5.401 4.460 0.010 0.000 0.187 75 C C 2.037 177.244 174.990 0.362 0.000 3.211 75 C CA 0.321 59.440 59.018 0.168 0.000 1.865 75 C CB 0.673 28.468 27.740 0.093 0.000 3.975 75 C HN 0.979 nan 8.230 nan 0.000 0.468 76 A N -0.146 122.825 122.820 0.252 0.000 1.871 76 A HA 0.128 4.453 4.320 0.010 0.000 0.211 76 A C 2.041 179.793 177.584 0.280 0.000 1.207 76 A CA 1.215 53.430 52.037 0.296 0.000 0.620 76 A CB -0.715 18.402 19.000 0.195 0.000 0.860 76 A HN 0.852 nan 8.150 nan 0.000 0.450 77 Q N -1.092 118.831 119.800 0.205 0.000 2.280 77 Q HA 0.186 4.531 4.340 0.010 0.000 0.228 77 Q C -0.252 175.856 176.000 0.181 0.000 0.857 77 Q CA 0.433 56.341 55.803 0.176 0.000 0.939 77 Q CB 0.815 29.630 28.738 0.128 0.000 1.114 77 Q HN 0.486 nan 8.270 nan 0.000 0.514 78 S N 0.464 116.278 115.700 0.190 0.000 3.641 78 S HA -0.163 4.313 4.470 0.010 0.000 0.346 78 S C 0.631 175.334 174.600 0.173 0.000 1.074 78 S CA 0.419 58.728 58.200 0.182 0.000 1.026 78 S CB -1.513 61.825 63.200 0.229 0.000 0.908 78 S HN 0.402 nan 8.310 nan 0.000 0.479 79 L N -1.519 119.787 121.223 0.137 0.000 2.445 79 L HA 0.172 4.518 4.340 0.010 0.000 0.207 79 L C 1.850 178.782 176.870 0.104 0.000 1.053 79 L CA 0.545 55.460 54.840 0.126 0.000 0.841 79 L CB -0.020 42.099 42.059 0.100 0.000 1.074 79 L HN 0.377 nan 8.230 nan 0.000 0.479 80 V N -0.897 119.068 119.914 0.085 0.000 2.854 80 V HA 0.069 4.195 4.120 0.010 0.000 0.236 80 V C 2.224 178.349 176.094 0.053 0.000 1.157 80 V CA 0.531 62.871 62.300 0.067 0.000 1.187 80 V CB 0.098 31.957 31.823 0.059 0.000 0.949 80 V HN 0.199 nan 8.190 nan 0.000 0.488 81 R N 0.609 121.143 120.500 0.058 0.000 2.075 81 R HA 0.116 4.462 4.340 0.010 0.000 0.226 81 R C 2.356 178.681 176.300 0.041 0.000 1.114 81 R CA 1.303 57.433 56.100 0.051 0.000 0.972 81 R CB -0.434 29.899 30.300 0.054 0.000 0.869 81 R HN 0.490 nan 8.270 nan 0.000 0.437 82 A N 1.705 124.549 122.820 0.041 0.000 1.898 82 A HA -0.016 4.310 4.320 0.010 0.000 0.216 82 A C -0.538 176.959 177.584 -0.144 0.000 1.181 82 A CA 0.910 52.963 52.037 0.027 0.000 0.620 82 A CB -1.173 17.868 19.000 0.069 0.000 0.819 82 A HN 0.137 nan 8.150 nan 0.000 0.442 83 P HA -0.157 nan 4.420 nan 0.000 0.217 83 P C 1.505 178.711 177.300 -0.157 0.000 1.150 83 P CA 1.647 64.567 63.100 -0.300 0.000 0.832 83 P CB -0.001 31.689 31.700 -0.018 0.000 0.787 84 K N -0.245 120.111 120.400 -0.073 0.000 2.057 84 K HA -0.065 4.261 4.320 0.010 0.000 0.206 84 K C 2.238 178.744 176.600 -0.156 0.000 1.050 84 K CA 1.674 57.919 56.287 -0.070 0.000 0.935 84 K CB -1.071 31.418 32.500 -0.019 0.000 0.715 84 K HN 0.023 nan 8.250 nan 0.000 0.439 85 G N 0.369 109.105 108.800 -0.107 0.000 2.440 85 G HA2 -0.284 3.682 3.960 0.010 0.000 0.218 85 G HA3 -0.284 3.682 3.960 0.010 0.000 0.218 85 G C 1.543 176.134 174.900 -0.516 0.000 1.154 85 G CA 0.993 46.057 45.100 -0.059 0.000 0.767 85 G HN 0.454 nan 8.290 nan 0.000 0.552 86 A N 0.885 123.219 122.820 -0.810 0.000 1.930 86 A HA 0.007 4.333 4.320 0.010 0.000 0.215 86 A C 2.284 179.643 177.584 -0.375 0.000 1.176 86 A CA 1.573 52.963 52.037 -1.078 0.000 0.632 86 A CB -0.361 18.058 19.000 -0.967 0.000 0.819 86 A HN 0.314 nan 8.150 nan 0.000 0.445 87 N N 0.280 118.858 118.700 -0.202 0.000 2.061 87 N HA -0.167 4.579 4.740 0.010 0.000 0.193 87 N C 1.831 177.228 175.510 -0.189 0.000 1.030 87 N CA 1.590 54.585 53.050 -0.092 0.000 0.856 87 N CB -0.417 38.047 38.487 -0.038 0.000 1.023 87 N HN 0.528 nan 8.380 nan 0.000 0.424 88 R N -0.586 119.710 120.500 -0.339 0.000 2.092 88 R HA -0.036 4.310 4.340 0.010 0.000 0.231 88 R C 2.039 178.123 176.300 -0.359 0.000 1.119 88 R CA 0.658 56.464 56.100 -0.490 0.000 0.970 88 R CB -0.418 29.291 30.300 -0.985 0.000 0.864 88 R HN 0.185 nan 8.270 nan 0.000 0.440 89 F N 1.740 121.449 119.950 -0.402 0.000 2.113 89 F HA -0.118 4.415 4.527 0.009 0.000 0.297 89 F C 2.342 178.108 175.800 -0.058 0.000 1.103 89 F CA 1.194 59.153 58.000 -0.069 0.000 1.248 89 F CB -0.533 38.457 39.000 -0.018 0.000 0.999 89 F HN -0.020 nan 8.300 nan 0.000 0.475 90 A N 0.532 123.323 122.820 -0.049 0.000 1.873 90 A HA -0.256 4.070 4.320 0.010 0.000 0.218 90 A C 2.198 179.693 177.584 -0.149 0.000 1.193 90 A CA 2.091 54.068 52.037 -0.100 0.000 0.629 90 A CB -1.483 17.488 19.000 -0.048 0.000 0.826 90 A HN 0.538 nan 8.150 nan 0.000 0.447 91 L N -0.433 120.707 121.223 -0.138 0.000 2.012 91 L HA -0.107 4.238 4.340 0.010 0.000 0.210 91 L C 2.690 179.479 176.870 -0.136 0.000 1.073 91 L CA 2.350 57.114 54.840 -0.126 0.000 0.748 91 L CB -0.578 41.409 42.059 -0.120 0.000 0.891 91 L HN 0.354 nan 8.230 nan 0.000 0.431 92 A N -1.228 121.502 122.820 -0.151 0.000 1.933 92 A HA -0.261 4.065 4.320 0.010 0.000 0.218 92 A C 2.241 179.714 177.584 -0.186 0.000 1.175 92 A CA 1.874 53.833 52.037 -0.129 0.000 0.628 92 A CB -0.600 18.362 19.000 -0.063 0.000 0.814 92 A HN 0.674 nan 8.150 nan 0.000 0.444 93 Q N -0.840 118.799 119.800 -0.268 0.000 2.084 93 Q HA -0.164 4.182 4.340 0.010 0.000 0.202 93 Q C 2.243 178.134 176.000 -0.183 0.000 0.978 93 Q CA 1.516 57.193 55.803 -0.210 0.000 0.844 93 Q CB -0.142 28.456 28.738 -0.233 0.000 0.898 93 Q HN 0.593 nan 8.270 nan 0.000 0.426 94 K N 1.264 121.569 120.400 -0.158 0.000 2.097 94 K HA -0.180 4.146 4.320 0.010 0.000 0.205 94 K C 1.950 178.457 176.600 -0.155 0.000 1.050 94 K CA 1.172 57.377 56.287 -0.136 0.000 0.938 94 K CB 0.005 32.441 32.500 -0.107 0.000 0.718 94 K HN 0.008 nan 8.250 nan 0.000 0.442 95 K N 0.570 120.877 120.400 -0.156 0.000 2.097 95 K HA -0.046 4.279 4.320 0.010 0.000 0.205 95 K C 1.808 178.278 176.600 -0.215 0.000 1.050 95 K CA 0.833 57.029 56.287 -0.152 0.000 0.938 95 K CB 0.067 32.497 32.500 -0.117 0.000 0.718 95 K HN 0.119 nan 8.250 nan 0.000 0.442 96 L N 0.440 121.477 121.223 -0.311 0.000 2.592 96 L HA 0.187 4.533 4.340 0.010 0.000 0.227 96 L C 0.620 177.061 176.870 -0.715 0.000 1.127 96 L CA 0.291 54.831 54.840 -0.499 0.000 0.884 96 L CB 0.162 41.879 42.059 -0.572 0.000 1.065 96 L HN 0.549 nan 8.230 nan 0.000 0.457 97 G N 0.175 108.686 108.800 -0.482 0.000 2.323 97 G HA2 -0.318 3.647 3.960 0.010 0.000 0.292 97 G HA3 -0.318 3.647 3.960 0.010 0.000 0.292 97 G C -0.226 174.414 174.900 -0.434 0.000 1.040 97 G CA 0.121 44.984 45.100 -0.394 0.000 0.942 97 G HN 0.395 nan 8.290 nan 0.000 0.506 98 Y N -2.463 117.690 120.300 -0.245 0.000 2.528 98 Y HA 0.587 5.143 4.550 0.009 0.000 0.335 98 Y C 0.979 176.806 175.900 -0.120 0.000 1.093 98 Y CA -0.988 56.950 58.100 -0.271 0.000 1.134 98 Y CB 2.287 40.554 38.460 -0.322 0.000 1.253 98 Y HN -0.030 nan 8.280 nan 0.000 0.478 99 V N 1.641 121.659 119.914 0.174 0.000 3.426 99 V HA 0.263 4.388 4.120 0.010 0.000 0.279 99 V C -1.095 175.099 176.094 0.166 0.000 1.544 99 V CA 0.191 62.564 62.300 0.122 0.000 1.017 99 V CB 0.762 32.642 31.823 0.094 0.000 0.821 99 V HN 0.492 nan 8.190 nan 0.000 0.432 100 L N 2.186 123.553 121.223 0.241 0.000 2.401 100 L HA 0.675 5.021 4.340 0.010 0.000 0.266 100 L C -2.507 174.531 176.870 0.281 0.000 0.991 100 L CA -2.179 52.810 54.840 0.248 0.000 0.818 100 L CB 2.503 44.709 42.059 0.245 0.000 1.321 100 L HN -0.104 nan 8.230 nan 0.000 0.413 101 P HA 0.209 nan 4.420 nan 0.000 0.272 101 P C -1.132 176.343 177.300 0.292 0.000 1.230 101 P CA -0.400 62.866 63.100 0.276 0.000 0.788 101 P CB 0.737 32.601 31.700 0.274 0.000 0.949 102 A N 2.066 125.035 122.820 0.248 0.000 2.304 102 A HA 0.466 4.791 4.320 0.010 0.000 0.271 102 A C -0.216 177.416 177.584 0.079 0.000 1.091 102 A CA -0.464 51.653 52.037 0.133 0.000 0.812 102 A CB 0.246 19.321 19.000 0.125 0.000 1.056 102 A HN 0.359 nan 8.150 nan 0.000 0.489 103 V N 1.617 121.434 119.914 -0.161 0.000 2.417 103 V HA 0.476 4.602 4.120 0.010 0.000 0.291 103 V C -1.116 174.754 176.094 -0.372 0.000 1.024 103 V CA -0.232 62.053 62.300 -0.025 0.000 0.861 103 V CB 0.532 32.430 31.823 0.126 0.000 0.985 103 V HN 0.751 nan 8.190 nan 0.000 0.436 104 Y N 2.350 122.755 120.300 0.176 0.000 2.499 104 Y HA 0.715 5.271 4.550 0.010 0.000 0.347 104 Y C -0.113 175.798 175.900 0.018 0.000 0.987 104 Y CA -1.041 57.120 58.100 0.102 0.000 1.044 104 Y CB 2.275 40.797 38.460 0.104 0.000 1.245 104 Y HN 0.344 nan 8.280 nan 0.000 0.461 105 V N 3.608 123.509 119.914 -0.022 0.000 2.459 105 V HA 0.307 4.433 4.120 0.010 0.000 0.295 105 V C -0.778 175.392 176.094 0.126 0.000 1.029 105 V CA -0.893 61.337 62.300 -0.116 0.000 0.874 105 V CB 1.807 33.253 31.823 -0.628 0.000 0.985 105 V HN 0.568 nan 8.190 nan 0.000 0.438 106 L N 6.088 127.429 121.223 0.197 0.000 2.315 106 L HA 0.410 4.756 4.340 0.010 0.000 0.283 106 L C 0.552 177.592 176.870 0.283 0.000 1.089 106 L CA 0.264 55.236 54.840 0.220 0.000 0.833 106 L CB 0.311 42.464 42.059 0.156 0.000 1.170 106 L HN 0.513 nan 8.230 nan 0.000 0.442 107 R N 4.218 124.916 120.500 0.330 0.000 2.484 107 R HA 0.228 4.573 4.340 0.010 0.000 0.293 107 R C 1.148 177.574 176.300 0.210 0.000 1.023 107 R CA 1.065 57.358 56.100 0.320 0.000 1.037 107 R CB -0.021 30.422 30.300 0.238 0.000 0.951 107 R HN 1.026 nan 8.270 nan 0.000 0.418 108 G N 2.305 111.215 108.800 0.182 0.000 2.212 108 G HA2 -0.321 3.645 3.960 0.010 0.000 0.266 108 G HA3 -0.321 3.645 3.960 0.010 0.000 0.266 108 G C 0.729 175.737 174.900 0.181 0.000 0.978 108 G CA 0.485 45.672 45.100 0.144 0.000 0.632 108 G HN 1.269 nan 8.290 nan 0.000 0.537 109 G N -0.890 108.043 108.800 0.222 0.000 2.601 109 G HA2 -0.289 3.676 3.960 0.010 0.000 0.261 109 G HA3 -0.289 3.676 3.960 0.010 0.000 0.261 109 G C 0.999 176.063 174.900 0.273 0.000 1.289 109 G CA 0.840 46.108 45.100 0.280 0.000 0.920 109 G HN 1.391 nan 8.290 nan 0.000 0.571 110 W N 1.172 122.572 121.300 0.166 0.000 2.374 110 W HA -0.061 4.606 4.660 0.012 0.000 0.288 110 W C 2.210 178.878 176.519 0.249 0.000 1.218 110 W CA 2.220 59.649 57.345 0.139 0.000 1.245 110 W CB -0.165 29.397 29.460 0.170 0.000 1.126 110 W HN 0.871 nan 8.180 nan 0.000 0.545 111 E N 0.762 121.128 120.200 0.278 0.000 2.049 111 E HA -0.244 4.111 4.350 0.010 0.000 0.198 111 E C 2.282 178.939 176.600 0.096 0.000 1.007 111 E CA 2.182 58.686 56.400 0.174 0.000 0.809 111 E CB -0.447 29.357 29.700 0.175 0.000 0.749 111 E HN 0.140 nan 8.360 nan 0.000 0.450 112 A N 0.230 123.115 122.820 0.108 0.000 1.929 112 A HA -0.107 4.219 4.320 0.010 0.000 0.216 112 A C 1.984 179.629 177.584 0.101 0.000 1.176 112 A CA 1.035 53.134 52.037 0.103 0.000 0.628 112 A CB -0.803 18.258 19.000 0.101 0.000 0.816 112 A HN 0.512 nan 8.150 nan 0.000 0.444 113 F N -0.806 119.085 119.950 -0.097 0.000 2.069 113 F HA -0.227 4.304 4.527 0.008 0.000 0.298 113 F C 2.141 177.802 175.800 -0.233 0.000 1.113 113 F CA 2.131 60.044 58.000 -0.146 0.000 1.214 113 F CB -0.562 38.262 39.000 -0.293 0.000 0.978 113 F HN 0.350 nan 8.300 nan 0.000 0.474 114 Y N -0.357 119.607 120.300 -0.561 0.000 2.242 114 Y HA -0.197 4.359 4.550 0.011 0.000 0.291 114 Y C 2.717 178.433 175.900 -0.307 0.000 1.137 114 Y CA 2.120 59.866 58.100 -0.590 0.000 1.181 114 Y CB -0.798 37.276 38.460 -0.644 0.000 0.989 114 Y HN 0.313 nan 8.280 nan 0.000 0.527 115 H N -0.512 118.470 119.070 -0.146 0.000 2.353 115 H HA -0.214 4.347 4.556 0.009 0.000 0.300 115 H C 2.305 177.467 175.328 -0.277 0.000 1.090 115 H CA 2.335 58.297 56.048 -0.143 0.000 1.327 115 H CB -0.199 29.528 29.762 -0.058 0.000 1.383 115 H HN 0.440 nan 8.280 nan 0.000 0.508 116 M N -1.197 118.244 119.600 -0.264 0.000 2.236 116 M HA -0.108 4.378 4.480 0.010 0.000 0.266 116 M C 0.691 176.515 176.300 -0.795 0.000 1.070 116 M CA 1.647 56.657 55.300 -0.484 0.000 1.137 116 M CB 0.273 32.617 32.600 -0.427 0.000 1.378 116 M HN 0.337 nan 8.290 nan 0.000 0.426 117 Y N -1.264 118.683 120.300 -0.588 0.000 2.527 117 Y HA 0.372 4.926 4.550 0.006 0.000 0.247 117 Y C 2.007 177.501 175.900 -0.676 0.000 1.138 117 Y CA 0.060 57.791 58.100 -0.615 0.000 1.228 117 Y CB 0.149 38.134 38.460 -0.791 0.000 1.252 117 Y HN 0.272 nan 8.280 nan 0.000 0.531 118 G N 0.779 109.104 108.800 -0.791 0.000 2.422 118 G HA2 -0.278 3.688 3.960 0.010 0.000 0.218 118 G HA3 -0.278 3.688 3.960 0.010 0.000 0.218 118 G C 0.922 175.480 174.900 -0.570 0.000 1.146 118 G CA 1.750 46.190 45.100 -1.100 0.000 0.769 118 G HN 0.512 nan 8.290 nan 0.000 0.547 119 D N -0.452 119.691 120.400 -0.429 0.000 2.423 119 D HA 0.037 4.683 4.640 0.010 0.000 0.208 119 D C 2.161 178.342 176.300 -0.198 0.000 1.068 119 D CA 0.343 54.188 54.000 -0.259 0.000 0.860 119 D CB -0.213 40.467 40.800 -0.200 0.000 0.992 119 D HN 0.248 nan 8.370 nan 0.000 0.504 120 V N -0.267 119.519 119.914 -0.212 0.000 2.667 120 V HA 0.079 4.205 4.120 0.010 0.000 0.252 120 V C 0.991 177.045 176.094 -0.067 0.000 1.065 120 V CA 0.701 62.925 62.300 -0.128 0.000 1.083 120 V CB -0.577 31.173 31.823 -0.121 0.000 0.692 120 V HN 0.123 nan 8.190 nan 0.000 0.468 121 R N 0.849 121.305 120.500 -0.074 0.000 2.835 121 R HA 0.282 4.628 4.340 0.010 0.000 0.290 121 R C -2.129 174.121 176.300 -0.084 0.000 1.410 121 R CA -1.629 54.437 56.100 -0.055 0.000 1.590 121 R CB 0.361 30.639 30.300 -0.038 0.000 1.288 121 R HN 0.356 nan 8.270 nan 0.000 0.637 122 P HA -0.105 nan 4.420 nan 0.000 0.233 122 P C 0.478 177.744 177.300 -0.055 0.000 1.167 122 P CA 0.787 63.844 63.100 -0.071 0.000 0.770 122 P CB 0.311 31.967 31.700 -0.073 0.000 0.837 123 D N 0.417 120.794 120.400 -0.038 0.000 2.263 123 D HA -0.128 4.517 4.640 0.010 0.000 0.208 123 D C 1.739 178.076 176.300 0.062 0.000 0.971 123 D CA 0.728 54.716 54.000 -0.019 0.000 0.867 123 D CB -0.804 40.000 40.800 0.008 0.000 0.929 123 D HN 0.271 nan 8.370 nan 0.000 0.492 124 L N -0.679 120.602 121.223 0.097 0.000 2.558 124 L HA 0.119 4.465 4.340 0.010 0.000 0.225 124 L C 0.621 177.737 176.870 0.411 0.000 1.128 124 L CA 0.128 55.121 54.840 0.254 0.000 0.868 124 L CB -0.022 42.161 42.059 0.206 0.000 1.006 124 L HN -0.081 nan 8.230 nan 0.000 0.454 125 M N -0.053 119.704 119.600 0.262 0.000 2.101 125 M HA 0.335 4.820 4.480 0.010 0.000 0.340 125 M C -1.079 175.299 176.300 0.130 0.000 1.057 125 M CA -0.359 55.171 55.300 0.384 0.000 0.984 125 M CB 0.722 33.558 32.600 0.394 0.000 1.560 125 M HN -0.184 nan 8.290 nan 0.000 0.435 126 Y N 1.672 121.914 120.300 -0.097 0.000 2.457 126 Y HA 0.752 5.307 4.550 0.009 0.000 0.333 126 Y C 0.485 175.926 175.900 -0.765 0.000 1.119 126 Y CA -0.910 56.962 58.100 -0.380 0.000 1.143 126 Y CB 1.745 39.982 38.460 -0.371 0.000 1.230 126 Y HN 0.545 nan 8.280 nan 0.000 0.469 127 V N -1.217 118.517 119.914 -0.300 0.000 3.182 127 V HA 0.726 4.852 4.120 0.010 0.000 0.308 127 V C -1.365 174.775 176.094 0.077 0.000 1.240 127 V CA -1.631 60.565 62.300 -0.174 0.000 1.063 127 V CB 2.345 34.127 31.823 -0.068 0.000 1.076 127 V HN 0.654 nan 8.190 nan 0.000 0.446 128 K N 1.533 122.025 120.400 0.153 0.000 2.259 128 K HA 0.811 5.136 4.320 0.010 0.000 0.252 128 K C -1.703 174.948 176.600 0.085 0.000 0.936 128 K CA -0.698 55.683 56.287 0.157 0.000 0.810 128 K CB 2.068 34.673 32.500 0.175 0.000 1.143 128 K HN 0.471 nan 8.250 nan 0.000 0.427 129 L N 1.081 122.345 121.223 0.067 0.000 2.434 129 L HA 0.677 5.023 4.340 0.010 0.000 0.260 129 L C 0.057 176.950 176.870 0.038 0.000 0.983 129 L CA 0.464 55.330 54.840 0.043 0.000 0.820 129 L CB 1.560 43.640 42.059 0.036 0.000 1.361 129 L HN 0.889 nan 8.230 nan 0.000 0.410 130 G N 4.028 112.845 108.800 0.028 0.000 2.655 130 G HA2 -0.083 3.883 3.960 0.010 0.000 0.680 130 G HA3 -0.083 3.883 3.960 0.010 0.000 0.680 130 G C -2.513 172.399 174.900 0.021 0.000 1.302 130 G CA -0.163 44.951 45.100 0.023 0.000 0.872 130 G HN 0.429 nan 8.290 nan 0.000 0.540 131 P HA 0.135 nan 4.420 nan 0.000 0.231 131 P C 0.931 178.239 177.300 0.013 0.000 1.168 131 P CA 1.273 64.381 63.100 0.013 0.000 0.779 131 P CB 0.271 31.978 31.700 0.011 0.000 0.844 132 E N -0.686 119.523 120.200 0.016 0.000 2.498 132 E HA 0.058 4.413 4.350 0.010 0.000 0.203 132 E C -0.200 176.413 176.600 0.023 0.000 1.013 132 E CA -0.088 56.322 56.400 0.016 0.000 0.927 132 E CB 0.159 29.869 29.700 0.016 0.000 1.012 132 E HN 0.076 nan 8.360 nan 0.000 0.482 133 Q N 1.452 121.269 119.800 0.029 0.000 2.448 133 Q HA -0.180 4.166 4.340 0.010 0.000 0.356 133 Q C -0.686 175.348 176.000 0.055 0.000 1.430 133 Q CA 0.997 56.825 55.803 0.043 0.000 1.011 133 Q CB -1.398 27.361 28.738 0.036 0.000 1.203 133 Q HN 0.319 nan 8.270 nan 0.000 0.351 134 K N 0.518 120.954 120.400 0.060 0.000 2.118 134 K HA 0.402 4.728 4.320 0.010 0.000 0.264 134 K C 0.518 177.191 176.600 0.122 0.000 1.000 134 K CA -1.060 55.273 56.287 0.077 0.000 0.929 134 K CB 0.761 33.298 32.500 0.062 0.000 1.021 134 K HN 0.030 nan 8.250 nan 0.000 0.463 135 L N 2.258 123.581 121.223 0.166 0.000 2.514 135 L HA 0.194 4.540 4.340 0.010 0.000 0.280 135 L C 0.261 177.276 176.870 0.242 0.000 1.223 135 L CA 0.654 55.658 54.840 0.274 0.000 0.864 135 L CB -0.394 41.852 42.059 0.311 0.000 1.118 135 L HN 0.605 nan 8.230 nan 0.000 0.494 136 I N 1.131 121.830 120.570 0.215 0.000 2.787 136 I HA 0.278 4.454 4.170 0.010 0.000 0.294 136 I C -0.300 175.638 176.117 -0.299 0.000 1.365 136 I CA -0.339 60.973 61.300 0.020 0.000 1.029 136 I CB 2.062 40.064 38.000 0.004 0.000 1.313 136 I HN 0.670 nan 8.210 nan 0.000 0.431 137 S N 4.565 119.883 115.700 -0.638 0.000 2.580 137 S HA 0.253 4.728 4.470 0.010 0.000 0.274 137 S C 0.738 175.133 174.600 -0.341 0.000 1.329 137 S CA -0.071 57.613 58.200 -0.860 0.000 1.036 137 S CB 1.377 64.066 63.200 -0.853 0.000 0.919 137 S HN 0.791 nan 8.310 nan 0.000 0.515 138 E N 1.131 121.190 120.200 -0.234 0.000 2.204 138 E HA -0.195 4.161 4.350 0.010 0.000 0.195 138 E C 1.824 178.373 176.600 -0.084 0.000 0.990 138 E CA 1.255 57.600 56.400 -0.091 0.000 0.821 138 E CB -0.082 29.618 29.700 -0.000 0.000 0.750 138 E HN 0.933 nan 8.360 nan 0.000 0.477 139 E N 1.335 121.469 120.200 -0.111 0.000 2.038 139 E HA -0.237 4.118 4.350 0.010 0.000 0.195 139 E C 1.262 177.828 176.600 -0.057 0.000 1.000 139 E CA 1.631 57.986 56.400 -0.075 0.000 0.803 139 E CB 0.074 29.733 29.700 -0.069 0.000 0.750 139 E HN 0.109 nan 8.360 nan 0.000 0.448 140 D N 0.202 120.558 120.400 -0.074 0.000 2.263 140 D HA -0.134 4.511 4.640 0.010 0.000 0.208 140 D C 1.747 178.036 176.300 -0.018 0.000 0.971 140 D CA 0.458 54.437 54.000 -0.035 0.000 0.867 140 D CB -0.034 40.741 40.800 -0.042 0.000 0.929 140 D HN 0.193 nan 8.370 nan 0.000 0.492 141 L N 1.037 122.237 121.223 -0.039 0.000 2.068 141 L HA -0.035 4.311 4.340 0.010 0.000 0.204 141 L C 1.830 178.694 176.870 -0.009 0.000 1.076 141 L CA 1.229 56.057 54.840 -0.019 0.000 0.753 141 L CB -0.926 41.117 42.059 -0.026 0.000 0.910 141 L HN -0.019 nan 8.230 nan 0.000 0.439 142 N N -0.670 118.017 118.700 -0.021 0.000 2.094 142 N HA -0.174 4.571 4.740 0.010 0.000 0.191 142 N C 1.865 177.358 175.510 -0.028 0.000 1.023 142 N CA 1.623 54.656 53.050 -0.027 0.000 0.857 142 N CB -0.418 38.045 38.487 -0.039 0.000 1.013 142 N HN 0.259 nan 8.380 nan 0.000 0.426 143 S N 0.981 116.679 115.700 -0.002 0.000 2.356 143 S HA -0.051 4.425 4.470 0.010 0.000 0.223 143 S C 2.171 176.876 174.600 0.175 0.000 1.032 143 S CA 1.144 59.375 58.200 0.051 0.000 1.005 143 S CB -0.368 62.912 63.200 0.133 0.000 0.867 143 S HN 0.536 nan 8.310 nan 0.000 0.449 144 A N 0.986 123.885 122.820 0.132 0.000 1.933 144 A HA -0.038 4.287 4.320 0.010 0.000 0.218 144 A C 2.320 179.953 177.584 0.081 0.000 1.175 144 A CA 1.429 53.543 52.037 0.127 0.000 0.628 144 A CB -0.801 18.237 19.000 0.063 0.000 0.814 144 A HN 0.350 nan 8.150 nan 0.000 0.444 145 V N 0.438 120.370 119.914 0.029 0.000 2.453 145 V HA -0.181 3.944 4.120 0.010 0.000 0.247 145 V C 2.037 178.120 176.094 -0.019 0.000 1.048 145 V CA 2.086 64.391 62.300 0.007 0.000 1.049 145 V CB -0.671 31.149 31.823 -0.006 0.000 0.672 145 V HN 0.495 nan 8.190 nan 0.000 0.457 146 D N -1.696 118.660 120.400 -0.073 0.000 2.117 146 D HA -0.073 4.572 4.640 0.010 0.000 0.198 146 D C 1.198 177.395 176.300 -0.172 0.000 0.982 146 D CA 0.864 54.771 54.000 -0.156 0.000 0.828 146 D CB -0.235 40.416 40.800 -0.247 0.000 0.967 146 D HN 0.459 nan 8.370 nan 0.000 0.464 147 H N 0.000 119.065 119.070 -0.009 0.000 2.539 147 H HA 0.000 4.562 4.556 0.009 0.000 0.296 147 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 147 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496