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 2pak_1_B DATA FIRST_RESID 2 DATA SEQUENCE ENKVINFKKI IDSRGSLVAI EENKNIPFSI KRVYYIFDTK GEEPRGFHAN DATA SEQUENCE KKLEQVLVCL NGSCRVILDD GNIIQEITLD SPAVGLYVGP AVWHEMHDFS DATA SEQUENCE SDCVMMVLAS DYYDETDYIR QYDNFKKYIA KINL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.623 176.600 0.038 0.000 1.382 2 E CA 0.000 56.421 56.400 0.034 0.000 0.976 2 E CB 0.000 29.727 29.700 0.045 0.000 0.812 3 N N 2.870 121.586 118.700 0.026 0.000 2.513 3 N HA 0.106 4.846 4.740 -0.000 0.000 0.268 3 N C 0.244 175.776 175.510 0.037 0.000 1.180 3 N CA 0.480 53.542 53.050 0.021 0.000 0.948 3 N CB 0.837 39.324 38.487 0.001 0.000 1.083 3 N HN 0.414 nan 8.380 nan 0.000 0.455 4 K N 1.196 121.624 120.400 0.047 0.000 2.412 4 K HA 0.235 4.554 4.320 -0.000 0.000 0.202 4 K C -0.389 176.251 176.600 0.067 0.000 1.102 4 K CA -0.227 56.114 56.287 0.091 0.000 1.027 4 K CB 0.782 33.346 32.500 0.107 0.000 0.931 4 K HN 0.244 nan 8.250 nan 0.000 0.557 5 V N 2.382 122.302 119.914 0.011 0.000 2.740 5 V HA 0.100 4.220 4.120 -0.000 0.000 0.303 5 V C 0.008 176.041 176.094 -0.101 0.000 1.054 5 V CA 0.329 62.610 62.300 -0.033 0.000 1.106 5 V CB 0.691 32.490 31.823 -0.041 0.000 0.957 5 V HN 0.159 nan 8.190 nan 0.000 0.486 6 I N 5.294 125.746 120.570 -0.197 0.000 2.439 6 I HA 0.367 4.537 4.170 -0.000 0.000 0.285 6 I C -0.240 175.503 176.117 -0.622 0.000 1.021 6 I CA -0.443 60.610 61.300 -0.411 0.000 1.091 6 I CB 1.432 39.078 38.000 -0.590 0.000 1.242 6 I HN 0.562 nan 8.210 nan 0.000 0.439 7 N N 6.904 125.333 118.700 -0.452 0.000 2.419 7 N HA 0.371 5.111 4.740 -0.000 0.000 0.264 7 N C -0.902 174.359 175.510 -0.414 0.000 1.031 7 N CA -0.203 52.633 53.050 -0.355 0.000 0.951 7 N CB 1.241 39.633 38.487 -0.159 0.000 1.101 7 N HN 0.276 nan 8.380 nan 0.000 0.488 8 F N 0.886 120.824 119.950 -0.020 0.000 2.375 8 F HA 0.228 4.755 4.527 0.000 0.000 0.333 8 F C 1.322 177.109 175.800 -0.023 0.000 1.104 8 F CA -0.838 57.147 58.000 -0.026 0.000 1.149 8 F CB 0.878 39.861 39.000 -0.028 0.000 1.190 8 F HN 0.205 nan 8.300 nan 0.000 0.533 9 K N 2.746 123.253 120.400 0.178 0.000 2.447 9 K HA 0.045 4.365 4.320 -0.000 0.000 0.281 9 K C -0.576 176.076 176.600 0.086 0.000 1.031 9 K CA -0.157 56.183 56.287 0.089 0.000 1.019 9 K CB 0.393 32.928 32.500 0.059 0.000 0.918 9 K HN 0.655 nan 8.250 nan 0.000 0.476 10 K N 6.254 126.687 120.400 0.055 0.000 2.358 10 K HA 0.236 4.556 4.320 -0.000 0.000 0.260 10 K C -0.657 175.955 176.600 0.019 0.000 0.956 10 K CA -0.763 55.548 56.287 0.040 0.000 0.834 10 K CB 0.779 33.306 32.500 0.045 0.000 1.102 10 K HN 0.407 nan 8.250 nan 0.000 0.431 11 I N 5.732 126.307 120.570 0.009 0.000 2.519 11 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 11 I C 0.320 176.437 176.117 0.000 0.000 1.047 11 I CA -0.386 60.915 61.300 0.002 0.000 1.381 11 I CB 0.486 38.484 38.000 -0.003 0.000 1.417 11 I HN 0.673 nan 8.210 nan 0.000 0.540 12 I N 4.755 125.325 120.570 -0.000 0.000 2.865 12 I HA 0.489 4.659 4.170 -0.000 0.000 0.302 12 I C -0.998 175.118 176.117 -0.003 0.000 1.140 12 I CA -0.581 60.719 61.300 -0.001 0.000 1.021 12 I CB 2.529 40.529 38.000 0.001 0.000 1.233 12 I HN 0.647 nan 8.210 nan 0.000 0.427 13 D N 0.814 121.212 120.400 -0.004 0.000 2.809 13 D HA 0.034 4.674 4.640 -0.000 0.000 0.336 13 D C 0.339 176.636 176.300 -0.004 0.000 1.367 13 D CA -0.101 53.896 54.000 -0.004 0.000 0.815 13 D CB 0.394 41.191 40.800 -0.005 0.000 1.381 13 D HN 0.394 nan 8.370 nan 0.000 0.471 14 S N -0.714 114.983 115.700 -0.004 0.000 2.465 14 S HA -0.191 4.278 4.470 -0.000 0.000 0.241 14 S C 1.429 176.025 174.600 -0.005 0.000 1.000 14 S CA 1.098 59.296 58.200 -0.004 0.000 0.964 14 S CB -0.438 62.760 63.200 -0.004 0.000 0.763 14 S HN 0.503 nan 8.310 nan 0.000 0.512 15 R N 0.919 121.415 120.500 -0.007 0.000 2.112 15 R HA 0.414 4.754 4.340 -0.000 0.000 0.216 15 R C 1.405 177.700 176.300 -0.009 0.000 1.080 15 R CA 0.651 56.746 56.100 -0.009 0.000 0.996 15 R CB -0.004 30.290 30.300 -0.010 0.000 0.902 15 R HN 0.565 nan 8.270 nan 0.000 0.449 16 G N -0.739 108.056 108.800 -0.009 0.000 2.334 16 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.249 16 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.249 16 G C -1.287 173.608 174.900 -0.009 0.000 1.327 16 G CA -0.737 44.358 45.100 -0.009 0.000 0.979 16 G HN 0.111 nan 8.290 nan 0.000 0.471 17 S N -0.767 114.927 115.700 -0.010 0.000 2.607 17 S HA 0.864 5.334 4.470 -0.000 0.000 0.303 17 S C -0.694 173.896 174.600 -0.017 0.000 1.086 17 S CA -0.484 57.711 58.200 -0.009 0.000 0.995 17 S CB 1.928 65.126 63.200 -0.003 0.000 1.084 17 S HN 1.203 nan 8.310 nan 0.000 0.507 18 L N 1.483 122.696 121.223 -0.016 0.000 2.445 18 L HA 0.836 5.176 4.340 -0.000 0.000 0.262 18 L C -1.950 174.905 176.870 -0.025 0.000 0.974 18 L CA -0.556 54.268 54.840 -0.027 0.000 0.822 18 L CB 1.769 43.810 42.059 -0.029 0.000 1.339 18 L HN 0.522 nan 8.230 nan 0.000 0.409 19 V N 3.511 123.396 119.914 -0.049 0.000 2.668 19 V HA 0.796 4.916 4.120 -0.000 0.000 0.304 19 V C -0.464 175.554 176.094 -0.127 0.000 1.071 19 V CA -0.225 62.036 62.300 -0.065 0.000 0.894 19 V CB 1.882 33.667 31.823 -0.062 0.000 1.008 19 V HN 0.878 nan 8.190 nan 0.000 0.425 20 A N 6.544 129.292 122.820 -0.120 0.000 2.318 20 A HA 0.916 5.236 4.320 -0.000 0.000 0.324 20 A C -0.817 176.642 177.584 -0.209 0.000 1.170 20 A CA -0.470 51.482 52.037 -0.141 0.000 0.810 20 A CB 0.826 19.779 19.000 -0.079 0.000 1.198 20 A HN 0.754 nan 8.150 nan 0.000 0.484 21 I N 2.732 123.151 120.570 -0.251 0.000 2.420 21 I HA 0.238 4.408 4.170 -0.000 0.000 0.282 21 I C -0.551 175.462 176.117 -0.173 0.000 1.019 21 I CA -0.138 60.985 61.300 -0.295 0.000 1.130 21 I CB 1.539 39.257 38.000 -0.469 0.000 1.262 21 I HN 0.706 nan 8.210 nan 0.000 0.454 22 E N 6.461 126.588 120.200 -0.121 0.000 2.151 22 E HA 0.277 4.627 4.350 -0.000 0.000 0.275 22 E C -0.567 175.966 176.600 -0.113 0.000 0.936 22 E CA -0.819 55.525 56.400 -0.094 0.000 0.777 22 E CB 1.325 30.989 29.700 -0.061 0.000 1.108 22 E HN 0.566 nan 8.360 nan 0.000 0.401 23 E N 3.411 123.541 120.200 -0.117 0.000 2.492 23 E HA -0.145 4.205 4.350 -0.000 0.000 0.266 23 E C 0.008 176.542 176.600 -0.110 0.000 1.047 23 E CA -0.272 56.040 56.400 -0.146 0.000 0.968 23 E CB 0.115 29.768 29.700 -0.078 0.000 0.960 23 E HN 0.455 nan 8.360 nan 0.000 0.452 24 N N 1.136 119.760 118.700 -0.127 0.000 2.627 24 N HA -0.268 4.471 4.740 -0.000 0.000 0.248 24 N C 0.103 175.575 175.510 -0.062 0.000 1.173 24 N CA 1.639 54.645 53.050 -0.073 0.000 0.741 24 N CB -0.453 38.020 38.487 -0.024 0.000 1.128 24 N HN 0.587 nan 8.380 nan 0.000 0.562 25 K N 0.068 120.424 120.400 -0.073 0.000 2.401 25 K HA 0.084 4.404 4.320 -0.000 0.000 0.230 25 K C 1.174 177.751 176.600 -0.038 0.000 1.183 25 K CA 0.492 56.751 56.287 -0.046 0.000 0.798 25 K CB -0.150 32.328 32.500 -0.036 0.000 1.455 25 K HN 0.171 nan 8.250 nan 0.000 0.430 26 N N 1.731 120.419 118.700 -0.020 0.000 2.268 26 N HA 0.107 4.847 4.740 -0.000 0.000 0.204 26 N C 0.238 175.765 175.510 0.028 0.000 1.124 26 N CA -0.185 52.887 53.050 0.037 0.000 0.838 26 N CB -0.158 38.419 38.487 0.150 0.000 0.994 26 N HN 0.307 nan 8.380 nan 0.000 0.489 27 I N -5.090 115.426 120.570 -0.091 0.000 2.644 27 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 27 I C -2.424 173.537 176.117 -0.261 0.000 1.180 27 I CA -2.321 58.850 61.300 -0.215 0.000 1.040 27 I CB 2.751 40.517 38.000 -0.389 0.000 1.255 27 I HN -0.384 nan 8.210 nan 0.000 0.422 28 P HA -0.050 nan 4.420 nan 0.000 0.231 28 P C -0.362 177.021 177.300 0.138 0.000 1.154 28 P CA 1.327 64.388 63.100 -0.065 0.000 0.762 28 P CB -0.513 31.103 31.700 -0.141 0.000 0.790 29 F N -4.361 115.616 119.950 0.045 0.000 2.754 29 F HA 0.696 5.223 4.527 -0.000 0.000 0.320 29 F C -0.448 175.373 175.800 0.036 0.000 1.156 29 F CA -1.680 56.353 58.000 0.054 0.000 0.950 29 F CB 0.367 39.423 39.000 0.094 0.000 1.388 29 F HN -0.548 nan 8.300 nan 0.000 0.485 30 S N 1.024 116.917 115.700 0.323 0.000 2.480 30 S HA 0.627 5.097 4.470 -0.000 0.000 0.286 30 S C -0.366 174.404 174.600 0.283 0.000 1.180 30 S CA -0.591 57.716 58.200 0.177 0.000 1.075 30 S CB 0.433 63.700 63.200 0.112 0.000 0.996 30 S HN 0.464 nan 8.310 nan 0.000 0.487 31 I N 3.507 124.168 120.570 0.152 0.000 2.428 31 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 31 I C 0.850 177.017 176.117 0.083 0.000 1.019 31 I CA -0.015 61.386 61.300 0.169 0.000 1.351 31 I CB 0.902 38.962 38.000 0.100 0.000 1.412 31 I HN 0.655 nan 8.210 nan 0.000 0.513 32 K N 4.074 124.507 120.400 0.055 0.000 2.562 32 K HA 0.275 4.595 4.320 -0.000 0.000 0.218 32 K C 0.115 176.737 176.600 0.038 0.000 1.374 32 K CA -0.290 55.952 56.287 -0.075 0.000 0.996 32 K CB 1.206 33.484 32.500 -0.370 0.000 1.127 32 K HN 0.503 nan 8.250 nan 0.000 0.603 33 R N 1.003 121.583 120.500 0.133 0.000 2.566 33 R HA 0.389 4.729 4.340 -0.000 0.000 0.271 33 R C -1.985 174.451 176.300 0.228 0.000 1.071 33 R CA -0.451 55.788 56.100 0.230 0.000 0.915 33 R CB 1.997 32.480 30.300 0.304 0.000 1.228 33 R HN -0.156 nan 8.270 nan 0.000 0.449 34 V N 5.461 125.514 119.914 0.232 0.000 2.531 34 V HA 0.522 4.642 4.120 -0.000 0.000 0.301 34 V C -1.207 175.044 176.094 0.262 0.000 1.034 34 V CA -0.595 61.827 62.300 0.204 0.000 0.865 34 V CB 1.484 33.418 31.823 0.186 0.000 0.995 34 V HN 0.758 nan 8.190 nan 0.000 0.424 35 Y N 4.424 124.821 120.300 0.162 0.000 2.634 35 Y HA 0.942 5.492 4.550 -0.000 0.000 0.340 35 Y C -1.264 174.749 175.900 0.189 0.000 1.058 35 Y CA -1.869 56.247 58.100 0.027 0.000 1.081 35 Y CB 1.895 40.325 38.460 -0.051 0.000 1.295 35 Y HN 0.646 nan 8.280 nan 0.000 0.487 36 Y N -0.746 119.775 120.300 0.368 0.000 2.565 36 Y HA 0.730 5.280 4.550 -0.000 0.000 0.330 36 Y C -2.108 174.038 175.900 0.411 0.000 1.150 36 Y CA -2.015 56.260 58.100 0.291 0.000 1.055 36 Y CB 1.051 39.622 38.460 0.185 0.000 1.337 36 Y HN 0.596 nan 8.280 nan 0.000 0.457 37 I N 4.511 125.377 120.570 0.494 0.000 2.378 37 I HA 0.619 4.789 4.170 -0.000 0.000 0.291 37 I C -0.786 175.552 176.117 0.367 0.000 0.992 37 I CA -0.573 60.898 61.300 0.286 0.000 1.154 37 I CB 0.950 39.053 38.000 0.172 0.000 1.315 37 I HN 0.665 nan 8.210 nan 0.000 0.448 38 F N 1.566 121.580 119.950 0.105 0.000 2.824 38 F HA 0.596 5.124 4.527 0.000 0.000 0.330 38 F C -0.184 175.630 175.800 0.024 0.000 1.175 38 F CA -1.275 56.777 58.000 0.087 0.000 0.974 38 F CB 0.639 39.715 39.000 0.127 0.000 1.430 38 F HN 0.267 nan 8.300 nan 0.000 0.507 39 D N 0.705 121.230 120.400 0.208 0.000 2.686 39 D HA -0.147 4.493 4.640 -0.000 0.000 0.235 39 D C 0.038 176.301 176.300 -0.062 0.000 1.160 39 D CA 1.306 55.351 54.000 0.076 0.000 0.645 39 D CB -1.461 39.392 40.800 0.089 0.000 1.039 39 D HN 0.923 nan 8.370 nan 0.000 0.423 40 T N -1.677 112.838 114.554 -0.065 0.000 2.898 40 T HA 0.491 4.841 4.350 -0.000 0.000 0.301 40 T C 0.544 175.202 174.700 -0.069 0.000 1.049 40 T CA -0.364 61.653 62.100 -0.139 0.000 1.095 40 T CB 2.548 71.288 68.868 -0.214 0.000 0.976 40 T HN 0.452 nan 8.240 nan 0.000 0.539 41 K N -0.018 120.330 120.400 -0.087 0.000 2.428 41 K HA 0.693 5.013 4.320 -0.000 0.000 0.279 41 K C 0.240 176.817 176.600 -0.038 0.000 1.041 41 K CA -0.808 55.455 56.287 -0.040 0.000 0.887 41 K CB 0.761 33.238 32.500 -0.038 0.000 1.535 41 K HN 1.353 nan 8.250 nan 0.000 0.417 42 G N 0.397 109.190 108.800 -0.013 0.000 2.894 42 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.247 42 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.247 42 G C -0.597 174.317 174.900 0.024 0.000 1.442 42 G CA 0.204 45.302 45.100 -0.003 0.000 0.897 42 G HN 0.701 nan 8.290 nan 0.000 0.550 43 E N 0.375 120.598 120.200 0.037 0.000 2.869 43 E HA 0.214 4.564 4.350 -0.000 0.000 0.207 43 E C -0.255 176.397 176.600 0.088 0.000 0.986 43 E CA -0.304 56.140 56.400 0.074 0.000 1.131 43 E CB 0.714 30.458 29.700 0.073 0.000 1.098 43 E HN 0.448 nan 8.360 nan 0.000 0.459 44 E N 2.108 122.347 120.200 0.065 0.000 2.191 44 E HA 0.282 4.632 4.350 -0.000 0.000 0.278 44 E C -2.087 174.583 176.600 0.117 0.000 0.972 44 E CA -1.972 54.469 56.400 0.069 0.000 0.804 44 E CB 1.354 31.065 29.700 0.019 0.000 1.110 44 E HN 0.063 nan 8.360 nan 0.000 0.394 45 P HA 0.349 nan 4.420 nan 0.000 0.297 45 P C -0.321 177.137 177.300 0.262 0.000 1.303 45 P CA -0.430 62.782 63.100 0.187 0.000 0.753 45 P CB 0.972 32.653 31.700 -0.031 0.000 1.281 46 R N -3.226 117.444 120.500 0.284 0.000 2.810 46 R HA 0.687 5.027 4.340 -0.000 0.000 0.266 46 R C 0.134 176.531 176.300 0.161 0.000 1.061 46 R CA -0.513 55.762 56.100 0.291 0.000 0.943 46 R CB 0.268 30.692 30.300 0.206 0.000 1.237 46 R HN 0.684 nan 8.270 nan 0.000 0.459 47 G N -0.020 108.886 108.800 0.177 0.000 2.848 47 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 47 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 47 G C -0.310 174.548 174.900 -0.071 0.000 1.374 47 G CA -0.001 45.045 45.100 -0.089 0.000 0.982 47 G HN 0.900 nan 8.290 nan 0.000 0.563 48 F N 1.612 121.185 119.950 -0.627 0.000 2.985 48 F HA -0.016 4.511 4.527 -0.000 0.000 0.303 48 F C 0.797 175.846 175.800 -1.252 0.000 0.976 48 F CA 1.892 59.432 58.000 -0.766 0.000 1.013 48 F CB -1.981 36.999 39.000 -0.033 0.000 1.060 48 F HN 1.281 nan 8.300 nan 0.000 0.780 49 H N -1.076 116.938 119.070 -1.762 0.000 2.948 49 H HA 0.938 5.494 4.556 -0.000 0.000 0.315 49 H C -1.120 173.565 175.328 -1.071 0.000 1.360 49 H CA -0.720 54.614 56.048 -1.190 0.000 1.125 49 H CB 1.703 31.163 29.762 -0.504 0.000 1.844 49 H HN 0.422 nan 8.280 nan 0.000 0.529 50 A N 1.061 123.675 122.820 -0.344 0.000 2.587 50 A HA 0.584 4.904 4.320 -0.000 0.000 0.293 50 A C -1.488 176.067 177.584 -0.048 0.000 1.087 50 A CA -0.936 50.986 52.037 -0.191 0.000 0.692 50 A CB 1.821 20.809 19.000 -0.020 0.000 1.291 50 A HN 0.741 nan 8.150 nan 0.000 0.407 51 N N -0.017 118.664 118.700 -0.033 0.000 2.238 51 N HA 0.418 5.158 4.740 -0.000 0.000 0.302 51 N C 0.317 175.834 175.510 0.010 0.000 1.072 51 N CA -0.805 52.208 53.050 -0.062 0.000 0.792 51 N CB 2.194 40.605 38.487 -0.128 0.000 1.425 51 N HN 0.609 nan 8.380 nan 0.000 0.478 52 K N 1.068 121.451 120.400 -0.030 0.000 2.137 52 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 52 K C 0.463 177.102 176.600 0.065 0.000 1.052 52 K CA 1.109 57.413 56.287 0.030 0.000 0.961 52 K CB 0.203 32.650 32.500 -0.089 0.000 0.741 52 K HN 0.359 nan 8.250 nan 0.000 0.452 53 K N 0.200 120.605 120.400 0.010 0.000 2.344 53 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 53 K C 0.395 176.969 176.600 -0.043 0.000 1.132 53 K CA -0.315 55.974 56.287 0.003 0.000 0.935 53 K CB 0.066 32.568 32.500 0.004 0.000 1.089 53 K HN -0.108 nan 8.250 nan 0.000 0.496 54 L N 2.609 123.789 121.223 -0.071 0.000 2.514 54 L HA -0.027 4.313 4.340 -0.000 0.000 0.280 54 L C -0.663 176.071 176.870 -0.228 0.000 1.223 54 L CA 0.973 55.731 54.840 -0.136 0.000 0.864 54 L CB 0.317 42.315 42.059 -0.102 0.000 1.118 54 L HN 0.134 nan 8.230 nan 0.000 0.494 55 E N 4.210 124.164 120.200 -0.409 0.000 2.210 55 E HA 0.473 4.823 4.350 -0.000 0.000 0.266 55 E C -1.195 174.895 176.600 -0.849 0.000 0.883 55 E CA -0.667 55.363 56.400 -0.617 0.000 0.761 55 E CB 1.743 30.994 29.700 -0.748 0.000 1.156 55 E HN 0.609 nan 8.360 nan 0.000 0.412 56 Q N 0.433 119.904 119.800 -0.548 0.000 2.544 56 Q HA 0.688 5.028 4.340 -0.000 0.000 0.291 56 Q C -1.231 174.819 176.000 0.084 0.000 1.068 56 Q CA -1.013 54.654 55.803 -0.227 0.000 0.785 56 Q CB 2.653 31.265 28.738 -0.209 0.000 1.481 56 Q HN 0.215 nan 8.270 nan 0.000 0.430 57 V N 1.581 121.651 119.914 0.261 0.000 2.577 57 V HA 0.493 4.613 4.120 -0.000 0.000 0.303 57 V C -1.143 175.006 176.094 0.091 0.000 1.042 57 V CA -0.703 61.747 62.300 0.249 0.000 0.872 57 V CB 1.508 33.550 31.823 0.365 0.000 0.998 57 V HN 0.517 nan 8.190 nan 0.000 0.423 58 L N 4.981 126.229 121.223 0.041 0.000 2.322 58 L HA 0.871 5.211 4.340 -0.000 0.000 0.281 58 L C -0.838 176.061 176.870 0.048 0.000 1.014 58 L CA -0.863 53.977 54.840 0.000 0.000 0.815 58 L CB 1.829 43.862 42.059 -0.043 0.000 1.247 58 L HN 0.329 nan 8.230 nan 0.000 0.421 59 V N 1.381 121.319 119.914 0.041 0.000 2.760 59 V HA 0.242 4.362 4.120 -0.000 0.000 0.309 59 V C -0.620 175.503 176.094 0.048 0.000 1.077 59 V CA -0.638 61.698 62.300 0.060 0.000 0.910 59 V CB 2.379 34.236 31.823 0.058 0.000 1.008 59 V HN 0.945 nan 8.190 nan 0.000 0.424 60 C N 5.957 125.285 119.300 0.047 0.000 2.225 60 C HA 0.480 4.940 4.460 -0.000 0.000 0.328 60 C C 1.408 176.424 174.990 0.042 0.000 1.187 60 C CA -0.292 58.755 59.018 0.048 0.000 1.665 60 C CB -1.285 26.473 27.740 0.029 0.000 2.253 60 C HN 0.921 nan 8.230 nan 0.000 0.497 61 L N 4.116 125.362 121.223 0.038 0.000 2.558 61 L HA 0.256 4.596 4.340 -0.000 0.000 0.225 61 L C 0.519 177.399 176.870 0.017 0.000 1.128 61 L CA 0.421 55.268 54.840 0.011 0.000 0.868 61 L CB -0.497 41.547 42.059 -0.024 0.000 1.006 61 L HN 0.709 nan 8.230 nan 0.000 0.454 62 N N -1.326 117.398 118.700 0.041 0.000 2.636 62 N HA 0.460 5.200 4.740 -0.000 0.000 0.261 62 N C 0.044 175.592 175.510 0.063 0.000 1.195 62 N CA 0.557 53.633 53.050 0.043 0.000 0.902 62 N CB 1.399 39.910 38.487 0.040 0.000 1.627 62 N HN 0.088 nan 8.380 nan 0.000 0.491 63 G N 1.328 110.160 108.800 0.053 0.000 2.583 63 G HA2 0.009 3.969 3.960 -0.000 0.000 0.292 63 G HA3 0.009 3.969 3.960 -0.000 0.000 0.292 63 G C -0.544 174.384 174.900 0.047 0.000 1.203 63 G CA 0.794 45.929 45.100 0.059 0.000 0.987 63 G HN 2.012 nan 8.290 nan 0.000 0.554 64 S N -2.217 113.512 115.700 0.049 0.000 2.611 64 S HA 0.600 5.070 4.470 -0.000 0.000 0.270 64 S C -0.554 174.031 174.600 -0.023 0.000 1.131 64 S CA 0.462 58.670 58.200 0.014 0.000 0.826 64 S CB 1.213 64.419 63.200 0.010 0.000 1.095 64 S HN 2.696 nan 8.310 nan 0.000 0.461 65 C N 1.632 120.878 119.300 -0.091 0.000 3.170 65 C HA 0.824 5.284 4.460 -0.000 0.000 0.319 65 C C -0.886 174.007 174.990 -0.161 0.000 1.260 65 C CA -0.487 58.399 59.018 -0.219 0.000 1.374 65 C CB 1.368 28.759 27.740 -0.582 0.000 1.739 65 C HN 1.320 nan 8.230 nan 0.000 0.479 66 R N 3.049 123.466 120.500 -0.139 0.000 2.229 66 R HA 0.714 5.053 4.340 -0.000 0.000 0.328 66 R C -1.103 175.174 176.300 -0.038 0.000 1.009 66 R CA -0.252 55.807 56.100 -0.068 0.000 0.864 66 R CB 1.072 31.348 30.300 -0.040 0.000 1.085 66 R HN 0.775 nan 8.270 nan 0.000 0.453 67 V N 6.369 126.260 119.914 -0.038 0.000 2.513 67 V HA 0.460 4.580 4.120 -0.000 0.000 0.299 67 V C 0.175 176.269 176.094 -0.001 0.000 1.035 67 V CA -0.791 61.499 62.300 -0.016 0.000 0.889 67 V CB 1.801 33.599 31.823 -0.041 0.000 0.988 67 V HN 0.704 nan 8.190 nan 0.000 0.440 68 I N 5.357 125.938 120.570 0.019 0.000 2.389 68 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 68 I C -0.816 175.330 176.117 0.047 0.000 0.999 68 I CA -0.335 60.980 61.300 0.027 0.000 1.129 68 I CB 1.615 39.635 38.000 0.033 0.000 1.288 68 I HN 0.371 nan 8.210 nan 0.000 0.444 69 L N 5.776 127.034 121.223 0.060 0.000 2.341 69 L HA 0.562 4.902 4.340 -0.000 0.000 0.278 69 L C -1.016 175.933 176.870 0.132 0.000 1.005 69 L CA -0.563 54.325 54.840 0.080 0.000 0.818 69 L CB 2.004 44.088 42.059 0.042 0.000 1.259 69 L HN 0.476 nan 8.230 nan 0.000 0.418 70 D N 1.436 121.952 120.400 0.194 0.000 2.575 70 D HA 0.147 4.787 4.640 -0.000 0.000 0.250 70 D C -0.123 176.385 176.300 0.346 0.000 1.279 70 D CA -0.440 53.719 54.000 0.266 0.000 0.925 70 D CB 1.540 42.547 40.800 0.344 0.000 1.261 70 D HN 0.561 nan 8.370 nan 0.000 0.567 71 D N 2.587 123.165 120.400 0.298 0.000 2.339 71 D HA 0.181 4.821 4.640 -0.000 0.000 0.217 71 D C 1.425 177.910 176.300 0.308 0.000 1.050 71 D CA 0.379 54.565 54.000 0.309 0.000 0.856 71 D CB -0.042 40.863 40.800 0.175 0.000 0.922 71 D HN 0.651 nan 8.370 nan 0.000 0.518 72 G N 0.359 109.351 108.800 0.320 0.000 2.141 72 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.242 72 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.242 72 G C 0.714 175.638 174.900 0.040 0.000 0.982 72 G CA 0.364 45.516 45.100 0.086 0.000 0.662 72 G HN 0.491 nan 8.290 nan 0.000 0.527 73 N N -0.875 117.877 118.700 0.087 0.000 2.631 73 N HA 0.279 5.019 4.740 -0.000 0.000 0.255 73 N C 0.322 175.874 175.510 0.069 0.000 1.037 73 N CA 0.797 53.880 53.050 0.055 0.000 0.919 73 N CB 1.030 39.546 38.487 0.049 0.000 1.708 73 N HN 0.438 nan 8.380 nan 0.000 0.530 74 I N 1.214 121.840 120.570 0.093 0.000 2.722 74 I HA 0.409 4.579 4.170 -0.000 0.000 0.295 74 I C -1.150 175.032 176.117 0.108 0.000 1.161 74 I CA -0.766 60.585 61.300 0.084 0.000 1.032 74 I CB 2.617 40.653 38.000 0.061 0.000 1.244 74 I HN -0.130 nan 8.210 nan 0.000 0.421 75 I N 4.167 124.793 120.570 0.093 0.000 2.331 75 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 75 I C -0.258 175.895 176.117 0.062 0.000 0.998 75 I CA 0.105 61.462 61.300 0.095 0.000 1.267 75 I CB 1.225 39.271 38.000 0.077 0.000 1.386 75 I HN 0.544 nan 8.210 nan 0.000 0.476 76 Q N 5.287 125.123 119.800 0.059 0.000 2.365 76 Q HA 0.482 4.822 4.340 -0.000 0.000 0.269 76 Q C -0.991 175.022 176.000 0.022 0.000 1.061 76 Q CA -0.801 55.024 55.803 0.036 0.000 0.816 76 Q CB 2.807 31.568 28.738 0.038 0.000 1.325 76 Q HN 0.521 nan 8.270 nan 0.000 0.446 77 E N 2.626 122.829 120.200 0.005 0.000 2.187 77 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 77 E C -1.498 175.094 176.600 -0.013 0.000 0.896 77 E CA -0.716 55.677 56.400 -0.012 0.000 0.766 77 E CB 0.948 30.630 29.700 -0.030 0.000 1.142 77 E HN 0.414 nan 8.360 nan 0.000 0.408 78 I N 2.811 123.371 120.570 -0.017 0.000 2.534 78 I HA 0.193 4.363 4.170 -0.000 0.000 0.288 78 I C -0.355 175.746 176.117 -0.026 0.000 1.077 78 I CA -0.474 60.815 61.300 -0.018 0.000 1.051 78 I CB 2.158 40.150 38.000 -0.013 0.000 1.234 78 I HN 0.352 nan 8.210 nan 0.000 0.425 79 T N 6.886 121.425 114.554 -0.024 0.000 2.728 79 T HA 0.590 4.940 4.350 -0.000 0.000 0.296 79 T C -0.046 174.640 174.700 -0.023 0.000 0.940 79 T CA -0.258 61.825 62.100 -0.028 0.000 1.013 79 T CB 0.011 68.866 68.868 -0.022 0.000 0.912 79 T HN 0.274 nan 8.240 nan 0.000 0.484 80 L N 4.752 125.957 121.223 -0.031 0.000 2.289 80 L HA 0.501 4.841 4.340 -0.000 0.000 0.285 80 L C 0.394 177.259 176.870 -0.007 0.000 1.049 80 L CA -0.506 54.325 54.840 -0.015 0.000 0.804 80 L CB 0.846 42.898 42.059 -0.012 0.000 1.195 80 L HN 0.668 nan 8.230 nan 0.000 0.428 81 D N -0.124 120.279 120.400 0.006 0.000 2.848 81 D HA 0.093 4.733 4.640 -0.000 0.000 0.303 81 D C -0.307 176.004 176.300 0.019 0.000 1.665 81 D CA -0.198 53.810 54.000 0.012 0.000 0.807 81 D CB 0.443 41.249 40.800 0.009 0.000 1.288 81 D HN 0.255 nan 8.370 nan 0.000 0.441 82 S N 0.583 116.298 115.700 0.025 0.000 2.614 82 S HA 0.511 4.981 4.470 -0.000 0.000 0.275 82 S C -2.455 172.174 174.600 0.049 0.000 1.161 82 S CA -1.020 57.199 58.200 0.031 0.000 0.969 82 S CB 1.934 65.151 63.200 0.028 0.000 1.059 82 S HN -0.205 nan 8.310 nan 0.000 0.482 83 P HA 0.158 nan 4.420 nan 0.000 0.234 83 P C 0.766 178.126 177.300 0.100 0.000 1.167 83 P CA 0.474 63.604 63.100 0.051 0.000 0.763 83 P CB 0.029 31.738 31.700 0.016 0.000 0.835 84 A N -0.999 121.893 122.820 0.119 0.000 2.275 84 A HA 0.195 4.515 4.320 -0.000 0.000 0.212 84 A C 0.748 178.476 177.584 0.241 0.000 1.201 84 A CA 0.310 52.465 52.037 0.196 0.000 0.843 84 A CB -0.017 19.049 19.000 0.111 0.000 0.873 84 A HN 0.039 nan 8.150 nan 0.000 0.492 85 V N 0.423 120.436 119.914 0.164 0.000 2.417 85 V HA 0.623 4.743 4.120 -0.000 0.000 0.291 85 V C 0.504 176.689 176.094 0.151 0.000 1.024 85 V CA -0.199 62.142 62.300 0.067 0.000 0.861 85 V CB 1.280 33.116 31.823 0.021 0.000 0.985 85 V HN 0.356 nan 8.190 nan 0.000 0.436 86 G N 3.829 112.681 108.800 0.086 0.000 2.420 86 G HA2 0.663 4.623 3.960 -0.000 0.000 0.331 86 G HA3 0.663 4.623 3.960 -0.000 0.000 0.331 86 G C -1.613 173.328 174.900 0.067 0.000 1.168 86 G CA -0.572 44.669 45.100 0.233 0.000 0.936 86 G HN 0.465 nan 8.290 nan 0.000 0.479 87 L N 1.738 123.023 121.223 0.103 0.000 2.319 87 L HA 0.395 4.735 4.340 -0.000 0.000 0.281 87 L C -0.951 175.989 176.870 0.118 0.000 1.005 87 L CA -1.187 53.695 54.840 0.070 0.000 0.828 87 L CB 1.310 43.378 42.059 0.016 0.000 1.227 87 L HN 0.558 nan 8.230 nan 0.000 0.415 88 Y N 4.731 125.041 120.300 0.018 0.000 2.393 88 Y HA 0.459 5.009 4.550 -0.000 0.000 0.338 88 Y C -0.470 175.433 175.900 0.005 0.000 1.029 88 Y CA -0.304 57.826 58.100 0.050 0.000 1.239 88 Y CB 0.914 39.414 38.460 0.068 0.000 1.170 88 Y HN 0.293 nan 8.280 nan 0.000 0.515 89 V N 7.921 127.477 119.914 -0.597 0.000 2.275 89 V HA 0.398 4.518 4.120 -0.000 0.000 0.272 89 V C 0.721 176.306 176.094 -0.848 0.000 1.028 89 V CA -0.433 61.505 62.300 -0.603 0.000 0.810 89 V CB 0.529 32.023 31.823 -0.549 0.000 1.043 89 V HN 1.035 nan 8.190 nan 0.000 0.453 90 G N 6.148 114.471 108.800 -0.795 0.000 2.634 90 G HA2 0.455 4.415 3.960 -0.000 0.000 0.255 90 G HA3 0.455 4.415 3.960 -0.000 0.000 0.255 90 G C -2.640 172.146 174.900 -0.188 0.000 1.205 90 G CA -1.078 43.734 45.100 -0.480 0.000 0.884 90 G HN 0.501 nan 8.290 nan 0.000 0.549 91 P HA 0.303 nan 4.420 nan 0.000 0.271 91 P C 0.239 177.616 177.300 0.128 0.000 1.218 91 P CA 1.102 64.214 63.100 0.020 0.000 0.780 91 P CB 1.158 32.891 31.700 0.056 0.000 0.901 92 A N 0.530 123.489 122.820 0.232 0.000 2.846 92 A HA -0.051 4.269 4.320 -0.000 0.000 0.287 92 A C -0.125 177.739 177.584 0.467 0.000 1.469 92 A CA 0.694 52.993 52.037 0.437 0.000 0.757 92 A CB -2.312 16.900 19.000 0.353 0.000 1.033 92 A HN 0.290 nan 8.150 nan 0.000 0.516 93 V N 0.379 120.461 119.914 0.280 0.000 2.668 93 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 93 V C 0.204 176.267 176.094 -0.051 0.000 1.071 93 V CA -0.787 61.616 62.300 0.170 0.000 0.894 93 V CB 1.975 33.830 31.823 0.053 0.000 1.008 93 V HN 0.721 nan 8.190 nan 0.000 0.425 94 W N 6.661 127.659 121.300 -0.504 0.000 2.316 94 W HA 0.524 5.184 4.660 0.000 0.000 0.321 94 W C -0.746 175.623 176.519 -0.249 0.000 1.203 94 W CA 0.166 57.144 57.345 -0.611 0.000 1.214 94 W CB 1.102 30.000 29.460 -0.936 0.000 1.169 94 W HN 0.891 nan 8.180 nan 0.000 0.561 95 H N 2.034 120.640 119.070 -0.774 0.000 2.961 95 H HA 0.599 5.155 4.556 -0.000 0.000 0.371 95 H C -1.631 173.276 175.328 -0.701 0.000 1.190 95 H CA -0.921 54.800 56.048 -0.544 0.000 1.138 95 H CB 1.916 31.421 29.762 -0.428 0.000 1.816 95 H HN 0.455 nan 8.280 nan 0.000 0.551 96 E N 2.308 122.271 120.200 -0.394 0.000 2.343 96 E HA 0.401 4.751 4.350 -0.000 0.000 0.278 96 E C -0.882 175.558 176.600 -0.265 0.000 0.910 96 E CA -0.771 55.264 56.400 -0.607 0.000 0.757 96 E CB 3.151 32.293 29.700 -0.930 0.000 1.218 96 E HN 0.467 nan 8.360 nan 0.000 0.435 97 M N 2.691 122.114 119.600 -0.295 0.000 2.364 97 M HA 0.534 5.014 4.480 -0.000 0.000 0.334 97 M C -0.526 175.598 176.300 -0.295 0.000 1.107 97 M CA -0.495 54.679 55.300 -0.209 0.000 0.988 97 M CB 1.441 33.954 32.600 -0.144 0.000 1.673 97 M HN 0.466 nan 8.290 nan 0.000 0.441 98 H N 0.192 119.157 119.070 -0.175 0.000 2.990 98 H HA 0.195 4.751 4.556 -0.000 0.000 0.336 98 H C -1.100 174.177 175.328 -0.086 0.000 1.306 98 H CA -0.655 55.398 56.048 0.009 0.000 1.118 98 H CB 1.607 31.389 29.762 0.033 0.000 1.856 98 H HN 0.708 nan 8.280 nan 0.000 0.538 99 D N 0.355 120.886 120.400 0.218 0.000 2.723 99 D HA -0.191 4.449 4.640 -0.000 0.000 0.236 99 D C -0.710 175.642 176.300 0.087 0.000 1.138 99 D CA 0.823 54.900 54.000 0.129 0.000 0.676 99 D CB -1.867 38.974 40.800 0.068 0.000 1.069 99 D HN 0.262 nan 8.370 nan 0.000 0.430 100 F N 1.251 121.253 119.950 0.086 0.000 2.494 100 F HA 0.124 4.651 4.527 -0.000 0.000 0.369 100 F C 1.674 177.511 175.800 0.062 0.000 1.098 100 F CA -0.217 57.826 58.000 0.071 0.000 1.154 100 F CB 0.507 39.545 39.000 0.063 0.000 1.103 100 F HN -0.065 nan 8.300 nan 0.000 0.549 101 S N 1.805 117.633 115.700 0.212 0.000 2.572 101 S HA -0.003 4.467 4.470 -0.000 0.000 0.267 101 S C 1.390 176.089 174.600 0.165 0.000 1.361 101 S CA -0.231 58.059 58.200 0.151 0.000 1.009 101 S CB 0.997 64.258 63.200 0.103 0.000 0.888 101 S HN 0.721 nan 8.310 nan 0.000 0.553 102 S N 0.993 116.762 115.700 0.115 0.000 2.368 102 S HA -0.166 4.303 4.470 -0.000 0.000 0.225 102 S C 1.075 175.735 174.600 0.099 0.000 1.030 102 S CA 1.061 59.317 58.200 0.095 0.000 0.999 102 S CB -0.880 62.362 63.200 0.069 0.000 0.844 102 S HN 0.933 nan 8.310 nan 0.000 0.459 103 D N 0.552 121.009 120.400 0.095 0.000 2.328 103 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 103 D C 0.572 176.942 176.300 0.116 0.000 1.066 103 D CA -0.442 53.614 54.000 0.092 0.000 0.861 103 D CB -1.274 39.567 40.800 0.068 0.000 0.912 103 D HN 0.427 nan 8.370 nan 0.000 0.521 104 C N 0.952 120.343 119.300 0.153 0.000 2.642 104 C HA 0.346 4.806 4.460 -0.000 0.000 0.420 104 C C 0.147 175.272 174.990 0.226 0.000 1.349 104 C CA -0.260 58.875 59.018 0.195 0.000 1.821 104 C CB -0.389 27.523 27.740 0.288 0.000 2.637 104 C HN 0.165 nan 8.230 nan 0.000 0.605 105 V N 8.191 128.225 119.914 0.201 0.000 2.444 105 V HA 0.478 4.598 4.120 -0.000 0.000 0.294 105 V C -0.100 176.128 176.094 0.224 0.000 1.022 105 V CA -0.341 62.092 62.300 0.221 0.000 0.850 105 V CB 1.483 33.379 31.823 0.121 0.000 0.992 105 V HN 0.956 nan 8.190 nan 0.000 0.426 106 M N 6.601 126.382 119.600 0.301 0.000 2.311 106 M HA 0.707 5.187 4.480 -0.000 0.000 0.325 106 M C -0.926 175.508 176.300 0.224 0.000 1.061 106 M CA -0.141 55.311 55.300 0.253 0.000 0.957 106 M CB 1.619 34.419 32.600 0.333 0.000 1.646 106 M HN 0.743 nan 8.290 nan 0.000 0.434 107 M N 5.305 124.974 119.600 0.116 0.000 2.528 107 M HA 0.806 5.286 4.480 -0.000 0.000 0.321 107 M C -1.960 174.298 176.300 -0.070 0.000 1.153 107 M CA -0.717 54.625 55.300 0.069 0.000 0.951 107 M CB 1.726 34.350 32.600 0.040 0.000 1.705 107 M HN 0.590 nan 8.290 nan 0.000 0.451 108 V N 5.193 124.950 119.914 -0.263 0.000 2.638 108 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 108 V C -1.011 174.916 176.094 -0.278 0.000 1.052 108 V CA -0.714 61.343 62.300 -0.404 0.000 0.885 108 V CB 1.946 33.234 31.823 -0.892 0.000 0.999 108 V HN 0.807 nan 8.190 nan 0.000 0.424 109 L N 4.229 125.422 121.223 -0.049 0.000 2.280 109 L HA 0.860 5.199 4.340 -0.000 0.000 0.287 109 L C 0.298 177.311 176.870 0.238 0.000 1.023 109 L CA -0.108 54.804 54.840 0.120 0.000 0.819 109 L CB 1.542 43.699 42.059 0.163 0.000 1.212 109 L HN 0.802 nan 8.230 nan 0.000 0.420 110 A N 1.337 124.284 122.820 0.212 0.000 2.356 110 A HA 0.631 4.951 4.320 -0.000 0.000 0.323 110 A C 0.584 178.236 177.584 0.114 0.000 1.119 110 A CA -0.369 51.728 52.037 0.099 0.000 0.790 110 A CB 1.384 20.479 19.000 0.159 0.000 1.273 110 A HN 0.709 nan 8.150 nan 0.000 0.452 111 S N -0.122 115.457 115.700 -0.201 0.000 2.631 111 S HA 0.279 4.749 4.470 -0.000 0.000 0.217 111 S C -0.083 174.468 174.600 -0.082 0.000 0.958 111 S CA 0.518 58.684 58.200 -0.055 0.000 0.920 111 S CB -0.292 62.709 63.200 -0.331 0.000 0.776 111 S HN 0.769 nan 8.310 nan 0.000 0.517 112 D N -0.567 119.783 120.400 -0.085 0.000 2.663 112 D HA 0.274 4.914 4.640 -0.000 0.000 0.233 112 D C -1.217 175.078 176.300 -0.010 0.000 1.240 112 D CA -0.811 53.108 54.000 -0.135 0.000 0.774 112 D CB 0.602 41.351 40.800 -0.085 0.000 1.443 112 D HN 0.133 nan 8.370 nan 0.000 0.441 113 Y N 1.007 121.366 120.300 0.099 0.000 2.788 113 Y HA -0.031 4.519 4.550 -0.000 0.000 0.341 113 Y C 0.573 176.559 175.900 0.144 0.000 1.258 113 Y CA -0.187 57.986 58.100 0.121 0.000 1.503 113 Y CB 0.290 38.803 38.460 0.088 0.000 1.325 113 Y HN 0.307 nan 8.280 nan 0.000 0.614 114 Y N 3.554 123.989 120.300 0.226 0.000 2.804 114 Y HA -0.070 4.480 4.550 -0.000 0.000 0.338 114 Y C -0.244 175.710 175.900 0.089 0.000 1.252 114 Y CA -0.192 57.977 58.100 0.115 0.000 1.576 114 Y CB -0.170 38.294 38.460 0.006 0.000 1.223 114 Y HN 0.474 nan 8.280 nan 0.000 0.536 115 D N 5.572 125.764 120.400 -0.347 0.000 2.375 115 D HA 0.147 4.786 4.640 -0.000 0.000 0.259 115 D C 0.607 176.667 176.300 -0.400 0.000 1.235 115 D CA -0.303 53.513 54.000 -0.307 0.000 0.924 115 D CB 0.495 41.254 40.800 -0.069 0.000 1.143 115 D HN 0.746 nan 8.370 nan 0.000 0.529 116 E N 0.816 120.580 120.200 -0.727 0.000 2.233 116 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 116 E C 1.389 177.825 176.600 -0.273 0.000 1.004 116 E CA 1.600 57.581 56.400 -0.698 0.000 0.819 116 E CB 0.244 29.612 29.700 -0.553 0.000 0.738 116 E HN 0.626 nan 8.360 nan 0.000 0.478 117 T N -1.856 112.607 114.554 -0.152 0.000 3.118 117 T HA -0.096 4.254 4.350 -0.000 0.000 0.260 117 T C 1.199 175.898 174.700 -0.003 0.000 1.139 117 T CA 1.161 63.225 62.100 -0.061 0.000 1.085 117 T CB 0.116 68.949 68.868 -0.058 0.000 0.934 117 T HN -0.050 nan 8.240 nan 0.000 0.518 118 D N -0.459 119.976 120.400 0.059 0.000 2.349 118 D HA 0.088 4.728 4.640 -0.000 0.000 0.214 118 D C -0.682 175.645 176.300 0.044 0.000 1.063 118 D CA -0.355 53.670 54.000 0.042 0.000 0.847 118 D CB -0.096 40.721 40.800 0.028 0.000 0.933 118 D HN 0.436 nan 8.370 nan 0.000 0.513 119 Y N 1.188 121.423 120.300 -0.110 0.000 2.404 119 Y HA 0.254 4.804 4.550 -0.000 0.000 0.344 119 Y C 0.440 176.321 175.900 -0.033 0.000 0.995 119 Y CA -0.726 57.324 58.100 -0.083 0.000 1.201 119 Y CB 0.600 38.941 38.460 -0.199 0.000 1.151 119 Y HN -0.060 nan 8.280 nan 0.000 0.517 120 I N 5.293 125.933 120.570 0.117 0.000 2.325 120 I HA 0.254 4.423 4.170 -0.000 0.000 0.291 120 I C 0.618 176.888 176.117 0.255 0.000 1.019 120 I CA -0.227 61.175 61.300 0.170 0.000 1.302 120 I CB 1.252 39.391 38.000 0.231 0.000 1.401 120 I HN 0.658 nan 8.210 nan 0.000 0.485 121 R N 3.697 124.351 120.500 0.258 0.000 2.432 121 R HA 0.176 4.516 4.340 -0.000 0.000 0.260 121 R C -0.477 176.082 176.300 0.432 0.000 0.935 121 R CA -0.189 56.090 56.100 0.298 0.000 1.080 121 R CB 0.337 30.747 30.300 0.184 0.000 1.155 121 R HN 0.567 nan 8.270 nan 0.000 0.531 122 Q N -0.266 119.803 119.800 0.447 0.000 2.357 122 Q HA 0.126 4.466 4.340 -0.000 0.000 0.266 122 Q C -0.285 175.897 176.000 0.303 0.000 1.021 122 Q CA -0.450 55.565 55.803 0.353 0.000 0.784 122 Q CB 1.131 29.987 28.738 0.196 0.000 1.243 122 Q HN 0.083 nan 8.270 nan 0.000 0.465 123 Y N 3.548 123.823 120.300 -0.041 0.000 2.139 123 Y HA -0.372 4.178 4.550 -0.000 0.000 0.282 123 Y C 0.996 176.799 175.900 -0.161 0.000 1.179 123 Y CA 2.352 60.026 58.100 -0.710 0.000 1.161 123 Y CB 0.304 38.292 38.460 -0.787 0.000 0.970 123 Y HN 0.709 nan 8.280 nan 0.000 0.511 124 D N -0.374 119.971 120.400 -0.092 0.000 2.149 124 D HA -0.204 4.435 4.640 -0.000 0.000 0.198 124 D C 1.628 177.879 176.300 -0.081 0.000 0.990 124 D CA 1.376 55.326 54.000 -0.083 0.000 0.839 124 D CB -0.252 40.571 40.800 0.037 0.000 0.948 124 D HN 0.461 nan 8.370 nan 0.000 0.460 125 N N 0.298 119.011 118.700 0.021 0.000 2.331 125 N HA -0.105 4.635 4.740 -0.000 0.000 0.180 125 N C 1.632 177.201 175.510 0.099 0.000 1.019 125 N CA 0.198 53.287 53.050 0.066 0.000 0.881 125 N CB -0.312 38.240 38.487 0.109 0.000 0.972 125 N HN 0.201 nan 8.380 nan 0.000 0.435 126 F N 2.401 122.319 119.950 -0.054 0.000 2.113 126 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 126 F C 2.024 177.767 175.800 -0.095 0.000 1.103 126 F CA 1.279 59.279 58.000 -0.001 0.000 1.248 126 F CB -0.162 38.816 39.000 -0.036 0.000 0.999 126 F HN -0.231 nan 8.300 nan 0.000 0.475 127 K N 1.181 121.221 120.400 -0.599 0.000 2.063 127 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 127 K C 2.028 178.385 176.600 -0.406 0.000 1.048 127 K CA 1.698 57.585 56.287 -0.666 0.000 0.928 127 K CB -0.490 31.712 32.500 -0.496 0.000 0.713 127 K HN 0.388 nan 8.250 nan 0.000 0.442 128 K N -0.761 119.507 120.400 -0.220 0.000 2.007 128 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 128 K C 2.159 178.704 176.600 -0.092 0.000 1.047 128 K CA 1.251 57.466 56.287 -0.119 0.000 0.937 128 K CB -0.470 32.007 32.500 -0.038 0.000 0.718 128 K HN 0.059 nan 8.250 nan 0.000 0.438 129 Y N 2.060 122.267 120.300 -0.154 0.000 2.181 129 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 129 Y C 1.789 177.598 175.900 -0.152 0.000 1.179 129 Y CA 1.272 59.310 58.100 -0.104 0.000 1.179 129 Y CB -0.169 38.277 38.460 -0.024 0.000 0.973 129 Y HN -0.004 nan 8.280 nan 0.000 0.519 130 I N 0.122 120.447 120.570 -0.408 0.000 2.202 130 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 130 I C 2.694 178.612 176.117 -0.332 0.000 1.091 130 I CA 1.395 62.413 61.300 -0.469 0.000 1.368 130 I CB -1.924 35.742 38.000 -0.555 0.000 1.058 130 I HN 0.373 nan 8.210 nan 0.000 0.410 131 A N 1.913 124.578 122.820 -0.259 0.000 1.852 131 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 131 A C 2.401 179.886 177.584 -0.164 0.000 1.215 131 A CA 2.898 54.829 52.037 -0.177 0.000 0.641 131 A CB -1.049 17.871 19.000 -0.134 0.000 0.838 131 A HN 0.525 nan 8.150 nan 0.000 0.450 132 K N -0.365 119.945 120.400 -0.151 0.000 2.071 132 K HA -0.245 4.075 4.320 -0.000 0.000 0.217 132 K C 1.921 178.422 176.600 -0.165 0.000 1.054 132 K CA 2.292 58.504 56.287 -0.126 0.000 0.937 132 K CB -0.655 31.793 32.500 -0.086 0.000 0.719 132 K HN 0.436 nan 8.250 nan 0.000 0.454 133 I N 1.755 122.158 120.570 -0.279 0.000 2.248 133 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 133 I C 1.358 177.373 176.117 -0.170 0.000 1.107 133 I CA 1.331 62.463 61.300 -0.281 0.000 1.373 133 I CB -0.284 37.458 38.000 -0.430 0.000 1.055 133 I HN 0.361 nan 8.210 nan 0.000 0.418 134 N N 0.921 119.525 118.700 -0.160 0.000 2.626 134 N HA 0.028 4.768 4.740 -0.000 0.000 0.193 134 N C -0.383 175.079 175.510 -0.079 0.000 1.213 134 N CA 0.651 53.636 53.050 -0.109 0.000 0.914 134 N CB -0.211 38.212 38.487 -0.107 0.000 0.994 134 N HN 0.344 nan 8.380 nan 0.000 0.447 135 L N 0.000 121.176 121.223 -0.078 0.000 2.949 135 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 135 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 135 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502