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 2f2q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSIN AAKSELDKAI DATA SEQUENCE NAAKSELDKA IGANTNGVIT KDEAEKLFNQ DVDAAVRGIL RNAKLKPVYD DATA SEQUENCE SLDAVRRAAL INMVFQMGET GVAGFTNSLR MLQQKRWDEA AVNLAKSRWY DATA SEQUENCE NQTPNRAKRV ITTFRTGTWD AYKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.846 176.300 -0.757 0.000 1.140 1 M CA 0.000 54.789 55.300 -0.851 0.000 0.988 1 M CB 0.000 31.559 32.600 -1.735 0.000 1.302 2 N N -0.636 117.670 118.700 -0.656 0.000 3.116 2 N HA 0.496 5.236 4.740 0.000 0.000 0.244 2 N C -0.030 175.356 175.510 -0.207 0.000 1.485 2 N CA -0.835 52.063 53.050 -0.253 0.000 0.884 2 N CB 0.782 39.247 38.487 -0.036 0.000 1.415 2 N HN 0.482 nan 8.380 nan 0.000 0.524 3 I N -0.264 120.285 120.570 -0.035 0.000 2.264 3 I HA 0.004 4.174 4.170 0.000 0.000 0.248 3 I C 1.091 177.050 176.117 -0.263 0.000 1.111 3 I CA 1.415 62.627 61.300 -0.146 0.000 1.382 3 I CB -0.518 37.362 38.000 -0.201 0.000 1.060 3 I HN 0.606 nan 8.210 nan 0.000 0.418 4 F N 1.013 120.880 119.950 -0.139 0.000 2.102 4 F HA -0.164 4.363 4.527 0.000 0.000 0.298 4 F C 2.519 178.356 175.800 0.061 0.000 1.105 4 F CA 1.881 59.834 58.000 -0.077 0.000 1.239 4 F CB -0.744 38.183 39.000 -0.123 0.000 0.991 4 F HN 0.105 nan 8.300 nan 0.000 0.474 5 E N -0.165 120.093 120.200 0.096 0.000 2.110 5 E HA -0.265 4.085 4.350 0.000 0.000 0.193 5 E C 2.208 178.745 176.600 -0.105 0.000 0.988 5 E CA 1.318 57.706 56.400 -0.020 0.000 0.804 5 E CB -0.292 29.324 29.700 -0.141 0.000 0.745 5 E HN 0.434 nan 8.360 nan 0.000 0.458 6 M N 0.659 120.110 119.600 -0.248 0.000 2.067 6 M HA -0.176 4.304 4.480 0.000 0.000 0.260 6 M C 2.120 178.325 176.300 -0.159 0.000 1.069 6 M CA 1.516 56.585 55.300 -0.385 0.000 1.117 6 M CB 0.009 32.305 32.600 -0.507 0.000 1.334 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.221 120.937 121.223 -0.108 0.000 2.141 7 L HA -0.175 4.165 4.340 0.000 0.000 0.209 7 L C 2.608 179.416 176.870 -0.103 0.000 1.094 7 L CA 0.815 55.589 54.840 -0.111 0.000 0.763 7 L CB -0.548 41.368 42.059 -0.238 0.000 0.908 7 L HN 0.327 nan 8.230 nan 0.000 0.437 8 R N 0.914 121.394 120.500 -0.033 0.000 2.096 8 R HA -0.130 4.210 4.340 0.000 0.000 0.235 8 R C 1.974 178.238 176.300 -0.060 0.000 1.127 8 R CA 1.642 57.660 56.100 -0.137 0.000 0.968 8 R CB -0.556 29.732 30.300 -0.019 0.000 0.861 8 R HN 0.273 nan 8.270 nan 0.000 0.440 9 I N 0.471 121.047 120.570 0.011 0.000 2.252 9 I HA -0.235 3.935 4.170 0.000 0.000 0.245 9 I C 1.373 177.534 176.117 0.073 0.000 1.102 9 I CA 1.567 62.905 61.300 0.065 0.000 1.385 9 I CB -0.288 37.819 38.000 0.178 0.000 1.064 9 I HN 0.182 nan 8.210 nan 0.000 0.414 10 D N 0.372 120.835 120.400 0.104 0.000 2.183 10 D HA -0.122 4.518 4.640 0.000 0.000 0.203 10 D C 2.034 178.372 176.300 0.063 0.000 0.969 10 D CA 1.004 55.067 54.000 0.105 0.000 0.842 10 D CB -0.053 40.841 40.800 0.156 0.000 0.957 10 D HN 0.344 nan 8.370 nan 0.000 0.484 11 E N 0.086 120.295 120.200 0.015 0.000 2.364 11 E HA 0.211 4.561 4.350 0.000 0.000 0.196 11 E C 1.389 177.997 176.600 0.014 0.000 0.990 11 E CA 0.441 56.864 56.400 0.038 0.000 0.886 11 E CB 0.653 30.357 29.700 0.007 0.000 0.866 11 E HN 0.186 nan 8.360 nan 0.000 0.493 12 G N 1.610 110.386 108.800 -0.040 0.000 2.750 12 G HA2 -0.228 3.732 3.960 0.000 0.000 0.228 12 G HA3 -0.228 3.732 3.960 0.000 0.000 0.228 12 G C -0.891 173.966 174.900 -0.073 0.000 1.367 12 G CA -0.108 44.959 45.100 -0.055 0.000 0.871 12 G HN 0.199 nan 8.290 nan 0.000 0.560 13 L N -0.033 121.152 121.223 -0.064 0.000 2.504 13 L HA 0.799 5.139 4.340 0.000 0.000 0.265 13 L C -0.110 176.740 176.870 -0.033 0.000 0.975 13 L CA -0.534 54.280 54.840 -0.045 0.000 0.864 13 L CB 1.444 43.473 42.059 -0.051 0.000 1.212 13 L HN 0.768 nan 8.230 nan 0.000 0.416 14 R N 5.108 125.617 120.500 0.015 0.000 2.534 14 R HA 0.521 4.861 4.340 0.000 0.000 0.301 14 R C 0.124 176.476 176.300 0.087 0.000 0.961 14 R CA -0.735 55.369 56.100 0.008 0.000 0.871 14 R CB 2.009 32.238 30.300 -0.118 0.000 1.170 14 R HN 0.694 nan 8.270 nan 0.000 0.446 15 L N 1.542 122.799 121.223 0.057 0.000 2.592 15 L HA 0.200 4.540 4.340 0.000 0.000 0.227 15 L C 0.201 177.117 176.870 0.077 0.000 1.127 15 L CA 0.762 55.639 54.840 0.062 0.000 0.884 15 L CB -0.080 41.999 42.059 0.034 0.000 1.065 15 L HN 0.355 nan 8.230 nan 0.000 0.457 16 K N 0.532 120.994 120.400 0.104 0.000 2.328 16 K HA 0.506 4.826 4.320 0.000 0.000 0.246 16 K C -0.474 176.239 176.600 0.189 0.000 0.955 16 K CA -0.947 55.405 56.287 0.109 0.000 0.817 16 K CB 2.774 35.321 32.500 0.078 0.000 1.208 16 K HN -0.113 nan 8.250 nan 0.000 0.432 17 I N 3.274 123.928 120.570 0.140 0.000 2.668 17 I HA -0.059 4.111 4.170 0.000 0.000 0.285 17 I C -0.168 176.096 176.117 0.244 0.000 1.168 17 I CA 0.254 61.642 61.300 0.148 0.000 1.424 17 I CB -0.538 37.481 38.000 0.032 0.000 1.377 17 I HN 0.538 nan 8.210 nan 0.000 0.560 18 Y N 4.202 124.590 120.300 0.146 0.000 2.634 18 Y HA 0.689 5.239 4.550 -0.000 0.000 0.340 18 Y C -0.810 175.215 175.900 0.208 0.000 1.058 18 Y CA -1.790 56.402 58.100 0.153 0.000 1.081 18 Y CB 0.976 39.494 38.460 0.097 0.000 1.295 18 Y HN 0.332 nan 8.280 nan 0.000 0.487 19 K N 2.024 122.573 120.400 0.249 0.000 2.235 19 K HA 0.267 4.587 4.320 0.000 0.000 0.266 19 K C -0.986 175.689 176.600 0.124 0.000 0.980 19 K CA -0.695 55.626 56.287 0.057 0.000 0.849 19 K CB 0.750 33.259 32.500 0.015 0.000 1.098 19 K HN 0.862 nan 8.250 nan 0.000 0.445 20 D N 1.606 122.020 120.400 0.023 0.000 2.451 20 D HA -0.013 4.627 4.640 0.000 0.000 0.259 20 D C 0.693 177.052 176.300 0.098 0.000 1.201 20 D CA -0.320 53.756 54.000 0.128 0.000 1.028 20 D CB 0.853 41.712 40.800 0.098 0.000 1.095 20 D HN 0.416 nan 8.370 nan 0.000 0.539 21 T N -1.199 113.421 114.554 0.111 0.000 3.007 21 T HA -0.094 4.257 4.350 0.000 0.000 0.270 21 T C 0.864 175.609 174.700 0.075 0.000 1.107 21 T CA 0.906 63.054 62.100 0.080 0.000 1.118 21 T CB -0.152 68.760 68.868 0.074 0.000 0.889 21 T HN 0.302 nan 8.240 nan 0.000 0.506 22 E N 0.059 120.328 120.200 0.114 0.000 2.465 22 E HA 0.235 4.585 4.350 0.000 0.000 0.191 22 E C 1.373 178.006 176.600 0.056 0.000 1.053 22 E CA 0.387 56.871 56.400 0.140 0.000 0.869 22 E CB 0.049 29.910 29.700 0.268 0.000 0.977 22 E HN 0.551 nan 8.360 nan 0.000 0.483 23 G N 1.230 110.019 108.800 -0.018 0.000 2.160 23 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 23 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 23 G C -0.328 174.347 174.900 -0.374 0.000 1.022 23 G CA 0.024 45.008 45.100 -0.194 0.000 0.741 23 G HN 0.226 nan 8.290 nan 0.000 0.508 24 Y N -0.583 119.589 120.300 -0.215 0.000 2.342 24 Y HA 0.596 5.146 4.550 0.000 0.000 0.334 24 Y C 0.677 176.410 175.900 -0.280 0.000 1.067 24 Y CA -1.110 56.848 58.100 -0.237 0.000 1.128 24 Y CB 0.832 39.207 38.460 -0.141 0.000 1.200 24 Y HN 0.187 nan 8.280 nan 0.000 0.464 25 Y N 1.776 122.089 120.300 0.021 0.000 2.442 25 Y HA 0.280 4.830 4.550 0.000 0.000 0.330 25 Y C 0.577 176.404 175.900 -0.120 0.000 1.129 25 Y CA -0.110 57.952 58.100 -0.064 0.000 1.365 25 Y CB 0.536 38.979 38.460 -0.028 0.000 1.233 25 Y HN 0.497 nan 8.280 nan 0.000 0.529 26 T N 4.575 119.026 114.554 -0.171 0.000 2.896 26 T HA 0.732 5.082 4.350 0.000 0.000 0.297 26 T C -1.187 173.351 174.700 -0.271 0.000 1.108 26 T CA -0.718 61.184 62.100 -0.331 0.000 1.004 26 T CB 2.048 70.493 68.868 -0.705 0.000 1.159 26 T HN 0.553 nan 8.240 nan 0.000 0.499 27 I N -0.392 120.183 120.570 0.008 0.000 3.066 27 I HA 0.555 4.725 4.170 0.000 0.000 0.307 27 I C 0.503 176.765 176.117 0.241 0.000 1.366 27 I CA 0.243 61.657 61.300 0.191 0.000 0.972 27 I CB 1.621 39.713 38.000 0.154 0.000 1.307 27 I HN 0.917 nan 8.210 nan 0.000 0.470 28 G N 4.596 113.527 108.800 0.218 0.000 2.536 28 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 28 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 28 G C -0.207 174.766 174.900 0.122 0.000 1.152 28 G CA 0.280 45.466 45.100 0.144 0.000 0.970 28 G HN 0.726 nan 8.290 nan 0.000 0.549 29 I N 2.636 123.239 120.570 0.055 0.000 2.417 29 I HA 0.482 4.652 4.170 0.000 0.000 0.283 29 I C 1.351 177.541 176.117 0.121 0.000 1.121 29 I CA 0.681 61.920 61.300 -0.103 0.000 1.211 29 I CB 0.316 37.925 38.000 -0.651 0.000 1.492 29 I HN 1.851 nan 8.210 nan 0.000 0.522 30 G N 2.947 111.882 108.800 0.227 0.000 2.198 30 G HA2 -0.340 3.621 3.960 0.000 0.000 0.260 30 G HA3 -0.340 3.621 3.960 0.000 0.000 0.260 30 G C 0.127 175.145 174.900 0.196 0.000 1.025 30 G CA 0.026 45.304 45.100 0.297 0.000 0.769 30 G HN 0.744 nan 8.290 nan 0.000 0.507 31 H N -0.282 118.847 119.070 0.100 0.000 2.846 31 H HA 0.555 5.111 4.556 0.000 0.000 0.278 31 H C 0.734 176.040 175.328 -0.036 0.000 1.117 31 H CA -0.600 55.460 56.048 0.019 0.000 1.406 31 H CB 0.435 30.233 29.762 0.059 0.000 1.445 31 H HN 0.405 nan 8.280 nan 0.000 0.469 32 L N 6.045 126.954 121.223 -0.523 0.000 2.410 32 L HA 0.108 4.448 4.340 0.000 0.000 0.273 32 L C -0.229 176.449 176.870 -0.321 0.000 1.152 32 L CA -0.007 54.614 54.840 -0.366 0.000 0.855 32 L CB 0.380 42.191 42.059 -0.414 0.000 1.129 32 L HN 0.798 nan 8.230 nan 0.000 0.463 33 L N 3.032 124.226 121.223 -0.048 0.000 2.738 33 L HA 0.365 4.705 4.340 0.000 0.000 0.178 33 L C 0.457 177.402 176.870 0.125 0.000 1.281 33 L CA 0.553 55.429 54.840 0.061 0.000 0.864 33 L CB 0.125 42.263 42.059 0.132 0.000 1.224 33 L HN 0.784 nan 8.230 nan 0.000 0.520 34 T N -3.127 111.561 114.554 0.222 0.000 2.762 34 T HA 0.356 4.706 4.350 0.000 0.000 0.301 34 T C -0.910 173.872 174.700 0.136 0.000 1.299 34 T CA -0.991 61.237 62.100 0.213 0.000 1.005 34 T CB 2.064 71.036 68.868 0.173 0.000 1.377 34 T HN -0.096 nan 8.240 nan 0.000 0.504 35 K N 1.311 121.659 120.400 -0.086 0.000 2.237 35 K HA 0.553 4.873 4.320 0.000 0.000 0.270 35 K C 0.513 176.932 176.600 -0.302 0.000 1.015 35 K CA -0.533 55.491 56.287 -0.438 0.000 0.949 35 K CB 0.881 33.105 32.500 -0.460 0.000 0.976 35 K HN 0.813 nan 8.250 nan 0.000 0.472 36 S N 2.028 117.409 115.700 -0.532 0.000 2.687 36 S HA 0.542 5.012 4.470 0.000 0.000 0.283 36 S C -2.305 172.170 174.600 -0.207 0.000 1.170 36 S CA -1.296 56.633 58.200 -0.453 0.000 1.008 36 S CB 1.308 64.015 63.200 -0.822 0.000 1.026 36 S HN 0.293 nan 8.310 nan 0.000 0.541 37 P HA 0.429 nan 4.420 nan 0.000 0.312 37 P C -0.387 176.877 177.300 -0.060 0.000 1.308 37 P CA -0.763 62.306 63.100 -0.050 0.000 0.743 37 P CB 0.229 31.930 31.700 0.001 0.000 1.364 38 S N -0.377 115.300 115.700 -0.038 0.000 2.600 38 S HA 0.090 4.560 4.470 0.000 0.000 0.265 38 S C 1.593 176.182 174.600 -0.018 0.000 1.325 38 S CA -0.367 57.813 58.200 -0.032 0.000 1.002 38 S CB -0.223 62.964 63.200 -0.021 0.000 0.921 38 S HN 0.451 nan 8.310 nan 0.000 0.554 39 I N -0.883 119.679 120.570 -0.014 0.000 3.001 39 I HA -0.042 4.128 4.170 0.000 0.000 0.268 39 I C 1.214 177.333 176.117 0.005 0.000 1.267 39 I CA 1.013 62.313 61.300 -0.001 0.000 1.472 39 I CB -0.294 37.706 38.000 0.000 0.000 1.089 39 I HN 0.327 nan 8.210 nan 0.000 0.468 40 N N 1.874 120.574 118.700 0.001 0.000 2.428 40 N HA 0.117 4.857 4.740 0.000 0.000 0.181 40 N C 1.871 177.384 175.510 0.004 0.000 1.028 40 N CA 1.210 54.261 53.050 0.003 0.000 0.877 40 N CB -0.167 38.321 38.487 0.001 0.000 1.064 40 N HN 0.426 nan 8.380 nan 0.000 0.434 41 A N 1.554 124.374 122.820 0.001 0.000 4.346 41 A HA -0.163 4.157 4.320 0.000 0.000 0.347 41 A C 0.662 178.249 177.584 0.006 0.000 1.963 41 A CA 2.854 54.892 52.037 0.002 0.000 0.814 41 A CB -1.493 17.511 19.000 0.007 0.000 1.285 41 A HN 1.074 nan 8.150 nan 0.000 0.412 42 A N -2.832 119.994 122.820 0.011 0.000 2.581 42 A HA 0.528 4.848 4.320 0.000 0.000 0.309 42 A C 0.375 177.967 177.584 0.014 0.000 1.022 42 A CA 1.032 53.075 52.037 0.010 0.000 0.833 42 A CB 0.052 19.057 19.000 0.008 0.000 1.208 42 A HN 1.176 nan 8.150 nan 0.000 0.388 43 K N 1.238 121.645 120.400 0.013 0.000 2.127 43 K HA -0.197 4.123 4.320 0.000 0.000 0.208 43 K C 2.013 178.620 176.600 0.013 0.000 1.047 43 K CA 2.533 58.828 56.287 0.014 0.000 0.927 43 K CB -0.024 32.482 32.500 0.011 0.000 0.716 43 K HN 0.833 nan 8.250 nan 0.000 0.450 44 S N 0.430 116.136 115.700 0.011 0.000 2.356 44 S HA -0.139 4.331 4.470 0.000 0.000 0.223 44 S C 1.751 176.358 174.600 0.012 0.000 1.032 44 S CA 1.231 59.436 58.200 0.009 0.000 1.005 44 S CB -0.241 62.963 63.200 0.007 0.000 0.867 44 S HN 0.344 nan 8.310 nan 0.000 0.449 45 E N 0.877 121.086 120.200 0.015 0.000 2.077 45 E HA -0.105 4.245 4.350 0.000 0.000 0.193 45 E C 2.087 178.707 176.600 0.032 0.000 0.989 45 E CA 0.888 57.300 56.400 0.020 0.000 0.800 45 E CB -0.732 28.978 29.700 0.017 0.000 0.746 45 E HN 0.470 nan 8.360 nan 0.000 0.452 46 L N 1.992 123.237 121.223 0.037 0.000 2.012 46 L HA -0.190 4.150 4.340 0.000 0.000 0.210 46 L C 1.638 178.530 176.870 0.037 0.000 1.073 46 L CA 1.902 56.776 54.840 0.057 0.000 0.748 46 L CB -0.546 41.545 42.059 0.053 0.000 0.891 46 L HN -0.007 nan 8.230 nan 0.000 0.431 47 D N -0.453 119.956 120.400 0.016 0.000 2.104 47 D HA -0.260 4.380 4.640 0.000 0.000 0.194 47 D C 2.043 178.337 176.300 -0.010 0.000 0.994 47 D CA 1.511 55.509 54.000 -0.003 0.000 0.830 47 D CB -0.174 40.624 40.800 -0.002 0.000 0.959 47 D HN 0.427 nan 8.370 nan 0.000 0.452 48 K N 1.144 121.546 120.400 0.003 0.000 2.032 48 K HA -0.168 4.152 4.320 0.000 0.000 0.209 48 K C 2.114 178.719 176.600 0.007 0.000 1.048 48 K CA 1.539 57.828 56.287 0.004 0.000 0.927 48 K CB -0.102 32.405 32.500 0.012 0.000 0.712 48 K HN 0.020 nan 8.250 nan 0.000 0.441 49 A N 1.532 124.373 122.820 0.034 0.000 1.902 49 A HA -0.129 4.191 4.320 0.000 0.000 0.217 49 A C 2.066 179.632 177.584 -0.030 0.000 1.181 49 A CA 1.347 53.433 52.037 0.081 0.000 0.623 49 A CB -0.439 18.681 19.000 0.200 0.000 0.818 49 A HN 0.327 nan 8.150 nan 0.000 0.443 50 I N 0.829 121.316 120.570 -0.139 0.000 2.179 50 I HA -0.203 3.967 4.170 0.000 0.000 0.242 50 I C 1.829 177.819 176.117 -0.212 0.000 1.088 50 I CA 1.285 62.380 61.300 -0.342 0.000 1.357 50 I CB -1.712 36.152 38.000 -0.226 0.000 1.051 50 I HN 0.324 nan 8.210 nan 0.000 0.409 51 N N 1.295 119.931 118.700 -0.106 0.000 2.223 51 N HA -0.095 4.645 4.740 0.000 0.000 0.185 51 N C 1.913 177.393 175.510 -0.051 0.000 1.016 51 N CA 1.480 54.490 53.050 -0.067 0.000 0.863 51 N CB -0.156 38.309 38.487 -0.037 0.000 0.983 51 N HN 0.366 nan 8.380 nan 0.000 0.429 52 A N 0.948 123.746 122.820 -0.036 0.000 1.930 52 A HA 0.075 4.395 4.320 0.000 0.000 0.217 52 A C 2.367 179.948 177.584 -0.005 0.000 1.175 52 A CA 1.694 53.729 52.037 -0.003 0.000 0.627 52 A CB -0.628 18.389 19.000 0.027 0.000 0.815 52 A HN 0.303 nan 8.150 nan 0.000 0.443 53 A N -0.103 122.686 122.820 -0.051 0.000 1.898 53 A HA -0.126 4.194 4.320 0.000 0.000 0.216 53 A C 2.096 179.654 177.584 -0.042 0.000 1.181 53 A CA 1.714 53.724 52.037 -0.045 0.000 0.620 53 A CB -0.397 18.471 19.000 -0.220 0.000 0.819 53 A HN 0.521 nan 8.150 nan 0.000 0.442 54 K N -0.412 119.942 120.400 -0.077 0.000 2.097 54 K HA -0.101 4.219 4.320 0.000 0.000 0.206 54 K C 2.405 178.996 176.600 -0.015 0.000 1.049 54 K CA 1.323 57.583 56.287 -0.045 0.000 0.933 54 K CB -0.184 32.283 32.500 -0.055 0.000 0.717 54 K HN 0.448 nan 8.250 nan 0.000 0.442 55 S N 1.034 116.728 115.700 -0.011 0.000 2.368 55 S HA -0.181 4.289 4.470 0.000 0.000 0.224 55 S C 1.964 176.574 174.600 0.017 0.000 1.029 55 S CA 1.448 59.650 58.200 0.002 0.000 0.988 55 S CB -0.084 63.118 63.200 0.003 0.000 0.838 55 S HN 0.251 nan 8.310 nan 0.000 0.462 56 E N 0.683 120.900 120.200 0.029 0.000 2.077 56 E HA -0.110 4.240 4.350 0.000 0.000 0.193 56 E C 1.893 178.531 176.600 0.063 0.000 0.989 56 E CA 1.150 57.582 56.400 0.053 0.000 0.800 56 E CB -0.472 29.271 29.700 0.072 0.000 0.746 56 E HN 0.468 nan 8.360 nan 0.000 0.452 57 L N 0.658 121.912 121.223 0.053 0.000 2.056 57 L HA -0.111 4.229 4.340 0.000 0.000 0.207 57 L C 1.377 178.257 176.870 0.016 0.000 1.078 57 L CA 1.965 56.831 54.840 0.044 0.000 0.749 57 L CB -0.530 41.550 42.059 0.037 0.000 0.901 57 L HN 0.061 nan 8.230 nan 0.000 0.433 58 D N -0.219 120.188 120.400 0.012 0.000 2.117 58 D HA -0.235 4.405 4.640 0.000 0.000 0.197 58 D C 2.110 178.414 176.300 0.006 0.000 0.987 58 D CA 1.466 55.469 54.000 0.005 0.000 0.829 58 D CB -0.078 40.724 40.800 0.003 0.000 0.961 58 D HN 0.417 nan 8.370 nan 0.000 0.460 59 K N 0.659 121.067 120.400 0.013 0.000 2.057 59 K HA -0.079 4.241 4.320 0.000 0.000 0.207 59 K C 1.965 178.572 176.600 0.012 0.000 1.049 59 K CA 1.348 57.644 56.287 0.015 0.000 0.931 59 K CB -0.041 32.473 32.500 0.023 0.000 0.714 59 K HN 0.030 nan 8.250 nan 0.000 0.440 60 A N 1.118 123.946 122.820 0.014 0.000 1.930 60 A HA -0.076 4.244 4.320 0.000 0.000 0.217 60 A C 2.004 179.568 177.584 -0.033 0.000 1.175 60 A CA 1.169 53.200 52.037 -0.009 0.000 0.627 60 A CB -0.320 18.659 19.000 -0.035 0.000 0.815 60 A HN 0.321 nan 8.150 nan 0.000 0.443 61 I N -1.363 119.190 120.570 -0.029 0.000 2.852 61 I HA 0.075 4.245 4.170 0.000 0.000 0.264 61 I C 1.781 177.891 176.117 -0.011 0.000 1.179 61 I CA 1.427 62.712 61.300 -0.025 0.000 1.480 61 I CB -1.432 36.556 38.000 -0.021 0.000 1.111 61 I HN 0.524 nan 8.210 nan 0.000 0.441 62 G N 1.809 110.606 108.800 -0.006 0.000 2.171 62 G HA2 -0.033 3.927 3.960 0.000 0.000 0.238 62 G HA3 -0.033 3.927 3.960 0.000 0.000 0.238 62 G C 0.225 175.124 174.900 -0.002 0.000 1.039 62 G CA 0.336 45.435 45.100 -0.002 0.000 0.759 62 G HN 0.806 nan 8.290 nan 0.000 0.501 63 A N -0.970 121.849 122.820 -0.002 0.000 2.610 63 A HA 0.740 5.060 4.320 0.000 0.000 0.291 63 A C -0.427 177.156 177.584 -0.001 0.000 1.086 63 A CA -0.308 51.728 52.037 -0.001 0.000 0.677 63 A CB 0.959 19.958 19.000 -0.001 0.000 1.278 63 A HN 0.569 nan 8.150 nan 0.000 0.414 64 N N 1.289 119.988 118.700 -0.001 0.000 2.448 64 N HA 0.149 4.889 4.740 0.000 0.000 0.250 64 N C 1.086 176.595 175.510 -0.001 0.000 1.136 64 N CA 0.798 53.847 53.050 -0.002 0.000 0.953 64 N CB 0.925 39.411 38.487 -0.002 0.000 1.251 64 N HN 0.762 nan 8.380 nan 0.000 0.502 65 T N 0.178 114.731 114.554 -0.001 0.000 3.051 65 T HA -0.015 4.335 4.350 0.000 0.000 0.255 65 T C 0.918 175.618 174.700 -0.001 0.000 1.085 65 T CA 0.048 62.148 62.100 0.000 0.000 1.109 65 T CB -0.094 68.775 68.868 0.003 0.000 0.921 65 T HN 0.501 nan 8.240 nan 0.000 0.488 66 N N 1.249 119.946 118.700 -0.005 0.000 2.708 66 N HA -0.177 4.563 4.740 0.000 0.000 0.249 66 N C 0.947 176.451 175.510 -0.010 0.000 1.097 66 N CA 1.431 54.474 53.050 -0.010 0.000 0.710 66 N CB -1.562 36.920 38.487 -0.008 0.000 1.032 66 N HN 1.149 nan 8.380 nan 0.000 0.551 67 G N -3.218 105.577 108.800 -0.008 0.000 2.157 67 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 67 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 67 G C -0.141 174.770 174.900 0.019 0.000 0.979 67 G CA 0.265 45.364 45.100 -0.002 0.000 0.650 67 G HN 0.816 nan 8.290 nan 0.000 0.529 68 V N 1.871 121.796 119.914 0.018 0.000 2.709 68 V HA 0.808 4.928 4.120 0.000 0.000 0.308 68 V C 0.432 176.539 176.094 0.022 0.000 1.062 68 V CA -0.400 61.915 62.300 0.025 0.000 0.901 68 V CB 1.919 33.754 31.823 0.019 0.000 1.003 68 V HN 0.744 nan 8.190 nan 0.000 0.425 69 I N 0.793 121.380 120.570 0.028 0.000 3.145 69 I HA 0.865 5.035 4.170 0.000 0.000 0.313 69 I C 0.186 176.316 176.117 0.022 0.000 1.122 69 I CA -0.675 60.638 61.300 0.022 0.000 0.987 69 I CB 2.544 40.557 38.000 0.021 0.000 1.236 69 I HN 0.643 nan 8.210 nan 0.000 0.453 70 T N -1.154 113.410 114.554 0.017 0.000 2.847 70 T HA 0.288 4.638 4.350 0.000 0.000 0.279 70 T C 0.777 175.490 174.700 0.021 0.000 0.984 70 T CA -0.478 61.632 62.100 0.016 0.000 0.988 70 T CB 1.808 70.683 68.868 0.012 0.000 1.040 70 T HN 0.908 nan 8.240 nan 0.000 0.528 71 K N 0.078 120.489 120.400 0.019 0.000 2.057 71 K HA -0.167 4.153 4.320 0.000 0.000 0.207 71 K C 1.437 178.056 176.600 0.031 0.000 1.049 71 K CA 1.740 58.041 56.287 0.023 0.000 0.931 71 K CB -0.331 32.179 32.500 0.015 0.000 0.714 71 K HN 0.589 nan 8.250 nan 0.000 0.440 72 D N 0.852 121.267 120.400 0.024 0.000 2.117 72 D HA -0.146 4.494 4.640 0.000 0.000 0.197 72 D C 1.676 177.996 176.300 0.033 0.000 0.987 72 D CA 1.242 55.258 54.000 0.026 0.000 0.829 72 D CB -0.034 40.774 40.800 0.015 0.000 0.961 72 D HN 0.392 nan 8.370 nan 0.000 0.460 73 E N 0.380 120.595 120.200 0.026 0.000 2.106 73 E HA -0.070 4.280 4.350 0.000 0.000 0.192 73 E C 2.080 178.701 176.600 0.035 0.000 0.984 73 E CA 0.865 57.278 56.400 0.021 0.000 0.806 73 E CB -0.015 29.689 29.700 0.008 0.000 0.750 73 E HN 0.188 nan 8.360 nan 0.000 0.458 74 A N 1.432 124.281 122.820 0.048 0.000 1.933 74 A HA -0.229 4.091 4.320 0.000 0.000 0.218 74 A C 1.876 179.543 177.584 0.137 0.000 1.175 74 A CA 1.392 53.472 52.037 0.072 0.000 0.628 74 A CB -0.339 18.695 19.000 0.057 0.000 0.814 74 A HN 0.153 nan 8.150 nan 0.000 0.444 75 E N -0.601 119.682 120.200 0.138 0.000 2.208 75 E HA -0.154 4.196 4.350 0.000 0.000 0.193 75 E C 2.009 178.736 176.600 0.212 0.000 0.988 75 E CA 1.103 57.640 56.400 0.227 0.000 0.828 75 E CB -0.061 29.729 29.700 0.150 0.000 0.763 75 E HN 0.678 nan 8.360 nan 0.000 0.478 76 K N 1.122 121.595 120.400 0.122 0.000 2.031 76 K HA -0.099 4.222 4.320 0.000 0.000 0.205 76 K C 2.076 178.743 176.600 0.113 0.000 1.049 76 K CA 0.739 57.079 56.287 0.089 0.000 0.939 76 K CB 0.022 32.546 32.500 0.040 0.000 0.717 76 K HN 0.063 nan 8.250 nan 0.000 0.438 77 L N 0.393 121.670 121.223 0.090 0.000 2.083 77 L HA -0.171 4.169 4.340 0.000 0.000 0.209 77 L C 2.454 179.494 176.870 0.283 0.000 1.083 77 L CA 0.848 55.727 54.840 0.065 0.000 0.752 77 L CB -0.505 41.471 42.059 -0.138 0.000 0.899 77 L HN 0.213 nan 8.230 nan 0.000 0.433 78 F N 1.458 121.514 119.950 0.177 0.000 2.146 78 F HA -0.174 4.353 4.527 0.000 0.000 0.298 78 F C 2.425 178.424 175.800 0.331 0.000 1.096 78 F CA 1.332 59.506 58.000 0.291 0.000 1.275 78 F CB -0.527 38.630 39.000 0.261 0.000 1.008 78 F HN 0.107 nan 8.300 nan 0.000 0.480 79 N N 0.520 119.381 118.700 0.269 0.000 2.120 79 N HA -0.194 4.546 4.740 0.000 0.000 0.188 79 N C 1.857 177.454 175.510 0.146 0.000 1.024 79 N CA 1.570 54.733 53.050 0.188 0.000 0.852 79 N CB -0.533 38.012 38.487 0.097 0.000 1.003 79 N HN 0.516 nan 8.380 nan 0.000 0.424 80 Q N 0.284 120.167 119.800 0.138 0.000 2.079 80 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 80 Q C 1.026 177.092 176.000 0.110 0.000 0.974 80 Q CA 1.050 56.915 55.803 0.102 0.000 0.840 80 Q CB 0.015 28.803 28.738 0.084 0.000 0.898 80 Q HN 0.337 nan 8.270 nan 0.000 0.430 81 D N -0.099 120.409 120.400 0.180 0.000 2.149 81 D HA -0.094 4.546 4.640 0.000 0.000 0.201 81 D C 1.980 178.388 176.300 0.179 0.000 0.972 81 D CA 0.730 54.817 54.000 0.145 0.000 0.835 81 D CB -0.051 40.856 40.800 0.179 0.000 0.966 81 D HN 0.031 nan 8.370 nan 0.000 0.476 82 V N 1.269 121.289 119.914 0.176 0.000 2.343 82 V HA -0.214 3.906 4.120 0.000 0.000 0.247 82 V C 2.175 178.253 176.094 -0.027 0.000 1.051 82 V CA 1.683 63.966 62.300 -0.029 0.000 1.036 82 V CB -0.382 31.082 31.823 -0.598 0.000 0.654 82 V HN 0.096 nan 8.190 nan 0.000 0.451 83 D N 0.403 120.810 120.400 0.012 0.000 2.123 83 D HA -0.163 4.477 4.640 0.000 0.000 0.196 83 D C 2.153 178.448 176.300 -0.008 0.000 0.992 83 D CA 1.744 55.751 54.000 0.013 0.000 0.833 83 D CB -0.108 40.715 40.800 0.038 0.000 0.954 83 D HN 0.380 nan 8.370 nan 0.000 0.455 84 A N 0.452 123.271 122.820 -0.001 0.000 1.930 84 A HA 0.050 4.370 4.320 0.000 0.000 0.217 84 A C 2.360 179.915 177.584 -0.048 0.000 1.175 84 A CA 2.186 54.208 52.037 -0.026 0.000 0.627 84 A CB -0.785 18.197 19.000 -0.030 0.000 0.815 84 A HN 0.300 nan 8.150 nan 0.000 0.443 85 A N -0.549 122.252 122.820 -0.031 0.000 1.898 85 A HA 0.028 4.348 4.320 0.000 0.000 0.216 85 A C 2.213 179.744 177.584 -0.087 0.000 1.181 85 A CA 1.707 53.721 52.037 -0.038 0.000 0.620 85 A CB -0.866 18.169 19.000 0.058 0.000 0.819 85 A HN 0.365 nan 8.150 nan 0.000 0.442 86 V N 0.229 120.085 119.914 -0.097 0.000 2.343 86 V HA -0.216 3.904 4.120 0.000 0.000 0.247 86 V C 2.712 178.702 176.094 -0.173 0.000 1.051 86 V CA 1.969 64.165 62.300 -0.174 0.000 1.036 86 V CB -0.799 30.951 31.823 -0.122 0.000 0.654 86 V HN 0.424 nan 8.190 nan 0.000 0.451 87 R N 0.721 121.159 120.500 -0.103 0.000 2.096 87 R HA -0.057 4.283 4.340 0.000 0.000 0.235 87 R C 2.414 178.659 176.300 -0.092 0.000 1.127 87 R CA 1.366 57.415 56.100 -0.085 0.000 0.968 87 R CB -1.531 28.739 30.300 -0.050 0.000 0.861 87 R HN 0.560 nan 8.270 nan 0.000 0.440 88 G N 0.905 109.650 108.800 -0.092 0.000 2.418 88 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 88 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 88 G C 1.641 176.478 174.900 -0.104 0.000 1.158 88 G CA 0.475 45.523 45.100 -0.087 0.000 0.771 88 G HN 0.243 nan 8.290 nan 0.000 0.545 89 I N 0.381 120.859 120.570 -0.153 0.000 2.179 89 I HA -0.128 4.042 4.170 0.000 0.000 0.242 89 I C 2.613 178.629 176.117 -0.168 0.000 1.088 89 I CA 0.798 61.987 61.300 -0.185 0.000 1.357 89 I CB -0.140 37.652 38.000 -0.347 0.000 1.051 89 I HN 0.112 nan 8.210 nan 0.000 0.409 90 L N 0.567 121.675 121.223 -0.191 0.000 2.275 90 L HA -0.138 4.202 4.340 0.000 0.000 0.215 90 L C 2.472 179.303 176.870 -0.064 0.000 1.119 90 L CA 0.947 55.713 54.840 -0.124 0.000 0.790 90 L CB -0.516 41.472 42.059 -0.118 0.000 0.919 90 L HN 0.374 nan 8.230 nan 0.000 0.443 91 R N -0.686 119.777 120.500 -0.062 0.000 2.317 91 R HA 0.055 4.395 4.340 0.000 0.000 0.208 91 R C 0.697 176.978 176.300 -0.031 0.000 0.914 91 R CA -0.042 56.035 56.100 -0.039 0.000 1.060 91 R CB -0.154 30.124 30.300 -0.037 0.000 1.015 91 R HN 0.150 nan 8.270 nan 0.000 0.498 92 N N 0.905 119.583 118.700 -0.037 0.000 2.426 92 N HA 0.141 4.882 4.740 0.000 0.000 0.275 92 N C 0.254 175.756 175.510 -0.013 0.000 1.019 92 N CA 0.154 53.188 53.050 -0.026 0.000 0.941 92 N CB 1.898 40.365 38.487 -0.034 0.000 1.123 92 N HN 0.226 nan 8.380 nan 0.000 0.486 93 A N 4.306 127.123 122.820 -0.006 0.000 2.121 93 A HA -0.082 4.238 4.320 0.000 0.000 0.218 93 A C 1.807 179.395 177.584 0.007 0.000 1.154 93 A CA 1.205 53.243 52.037 0.002 0.000 0.679 93 A CB 0.016 19.017 19.000 0.002 0.000 0.795 93 A HN 0.776 nan 8.150 nan 0.000 0.458 94 K N -0.793 119.611 120.400 0.006 0.000 2.202 94 K HA 0.244 4.564 4.320 0.000 0.000 0.201 94 K C 1.582 178.192 176.600 0.018 0.000 1.051 94 K CA 0.571 56.865 56.287 0.012 0.000 0.977 94 K CB -0.091 32.417 32.500 0.013 0.000 0.792 94 K HN 0.410 nan 8.250 nan 0.000 0.469 95 L N 1.088 122.317 121.223 0.011 0.000 2.162 95 L HA -0.022 4.318 4.340 0.000 0.000 0.205 95 L C 2.525 179.428 176.870 0.055 0.000 1.086 95 L CA 0.835 55.688 54.840 0.021 0.000 0.778 95 L CB -0.247 41.804 42.059 -0.013 0.000 0.928 95 L HN 0.096 nan 8.230 nan 0.000 0.446 96 K N 0.688 121.108 120.400 0.033 0.000 2.032 96 K HA -0.157 4.163 4.320 0.000 0.000 0.209 96 K C -0.532 176.134 176.600 0.110 0.000 1.048 96 K CA 1.581 57.906 56.287 0.064 0.000 0.927 96 K CB -0.751 31.767 32.500 0.029 0.000 0.712 96 K HN 0.174 nan 8.250 nan 0.000 0.441 97 P HA -0.116 nan 4.420 nan 0.000 0.218 97 P C 1.476 178.824 177.300 0.080 0.000 1.149 97 P CA 1.040 64.180 63.100 0.067 0.000 0.817 97 P CB 0.003 31.726 31.700 0.038 0.000 0.785 98 V N -0.769 119.198 119.914 0.088 0.000 2.307 98 V HA -0.247 3.873 4.120 0.000 0.000 0.245 98 V C 2.604 178.784 176.094 0.144 0.000 1.045 98 V CA 1.686 64.042 62.300 0.094 0.000 1.024 98 V CB -1.611 30.259 31.823 0.078 0.000 0.651 98 V HN -0.038 nan 8.190 nan 0.000 0.449 99 Y N 1.616 121.942 120.300 0.044 0.000 2.151 99 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 99 Y C 2.359 178.287 175.900 0.047 0.000 1.166 99 Y CA 2.153 60.283 58.100 0.050 0.000 1.163 99 Y CB -0.334 38.145 38.460 0.030 0.000 0.974 99 Y HN 0.326 nan 8.280 nan 0.000 0.511 100 D N -0.930 119.562 120.400 0.153 0.000 2.218 100 D HA -0.150 4.490 4.640 0.000 0.000 0.204 100 D C 2.371 178.674 176.300 0.004 0.000 0.976 100 D CA 1.499 55.535 54.000 0.060 0.000 0.853 100 D CB -0.430 40.426 40.800 0.092 0.000 0.939 100 D HN 0.497 nan 8.370 nan 0.000 0.481 101 S N -0.500 115.216 115.700 0.028 0.000 2.489 101 S HA 0.006 4.476 4.470 0.000 0.000 0.228 101 S C 1.022 175.651 174.600 0.049 0.000 0.995 101 S CA -0.074 58.147 58.200 0.036 0.000 0.934 101 S CB -0.162 63.066 63.200 0.047 0.000 0.771 101 S HN 0.090 nan 8.310 nan 0.000 0.522 102 L N 2.943 124.171 121.223 0.008 0.000 2.421 102 L HA 0.388 4.728 4.340 0.000 0.000 0.263 102 L C 0.502 177.322 176.870 -0.085 0.000 1.122 102 L CA -0.960 53.887 54.840 0.012 0.000 0.804 102 L CB 0.524 42.581 42.059 -0.002 0.000 1.150 102 L HN 0.372 nan 8.230 nan 0.000 0.457 103 D N 1.112 121.467 120.400 -0.075 0.000 2.398 103 D HA 0.109 4.749 4.640 0.000 0.000 0.247 103 D C 0.776 176.969 176.300 -0.179 0.000 1.227 103 D CA -0.186 53.746 54.000 -0.115 0.000 0.980 103 D CB 1.412 42.143 40.800 -0.114 0.000 1.106 103 D HN 0.567 nan 8.370 nan 0.000 0.493 104 A N 0.708 123.434 122.820 -0.156 0.000 1.908 104 A HA -0.135 4.185 4.320 0.000 0.000 0.218 104 A C 2.352 179.812 177.584 -0.207 0.000 1.181 104 A CA 1.692 53.643 52.037 -0.144 0.000 0.627 104 A CB -0.926 18.039 19.000 -0.058 0.000 0.818 104 A HN 0.442 nan 8.150 nan 0.000 0.445 105 V N -0.214 119.497 119.914 -0.338 0.000 2.358 105 V HA -0.227 3.893 4.120 0.000 0.000 0.246 105 V C 2.585 178.337 176.094 -0.569 0.000 1.047 105 V CA 2.129 64.032 62.300 -0.662 0.000 1.035 105 V CB -0.801 30.487 31.823 -0.892 0.000 0.658 105 V HN 0.517 nan 8.190 nan 0.000 0.452 106 R N -0.320 119.935 120.500 -0.409 0.000 2.115 106 R HA -0.051 4.289 4.340 0.000 0.000 0.230 106 R C 2.522 178.718 176.300 -0.173 0.000 1.111 106 R CA 0.955 56.872 56.100 -0.304 0.000 0.976 106 R CB -0.283 29.921 30.300 -0.160 0.000 0.870 106 R HN 0.469 nan 8.270 nan 0.000 0.445 107 R N 0.369 120.757 120.500 -0.187 0.000 2.096 107 R HA -0.094 4.246 4.340 0.000 0.000 0.235 107 R C 2.298 178.600 176.300 0.004 0.000 1.127 107 R CA 1.459 57.469 56.100 -0.149 0.000 0.968 107 R CB -0.310 29.741 30.300 -0.414 0.000 0.861 107 R HN 0.191 nan 8.270 nan 0.000 0.440 108 A N 1.071 123.836 122.820 -0.091 0.000 1.933 108 A HA -0.098 4.222 4.320 0.000 0.000 0.218 108 A C 2.347 179.853 177.584 -0.129 0.000 1.175 108 A CA 1.600 53.609 52.037 -0.046 0.000 0.628 108 A CB -0.575 18.459 19.000 0.055 0.000 0.814 108 A HN 0.400 nan 8.150 nan 0.000 0.444 109 A N -0.585 122.040 122.820 -0.326 0.000 1.902 109 A HA -0.046 4.274 4.320 0.000 0.000 0.217 109 A C 2.128 179.551 177.584 -0.269 0.000 1.181 109 A CA 1.731 53.459 52.037 -0.514 0.000 0.623 109 A CB -0.560 17.640 19.000 -1.334 0.000 0.818 109 A HN 0.622 nan 8.150 nan 0.000 0.443 110 L N -0.193 121.020 121.223 -0.016 0.000 2.093 110 L HA -0.036 4.304 4.340 0.000 0.000 0.208 110 L C 2.195 179.120 176.870 0.093 0.000 1.085 110 L CA 1.537 56.508 54.840 0.219 0.000 0.755 110 L CB -0.356 41.909 42.059 0.343 0.000 0.904 110 L HN 0.425 nan 8.230 nan 0.000 0.435 111 I N -0.256 120.364 120.570 0.084 0.000 2.286 111 I HA -0.299 3.871 4.170 0.000 0.000 0.248 111 I C 2.354 178.492 176.117 0.035 0.000 1.115 111 I CA 1.268 62.592 61.300 0.040 0.000 1.392 111 I CB -0.585 37.427 38.000 0.020 0.000 1.065 111 I HN 0.440 nan 8.210 nan 0.000 0.418 112 N N 1.374 120.075 118.700 0.003 0.000 2.084 112 N HA -0.191 4.549 4.740 0.000 0.000 0.190 112 N C 1.954 177.513 175.510 0.080 0.000 1.030 112 N CA 1.740 54.807 53.050 0.027 0.000 0.849 112 N CB -0.087 38.410 38.487 0.016 0.000 1.012 112 N HN 0.286 nan 8.380 nan 0.000 0.423 113 M N -0.029 119.572 119.600 0.001 0.000 2.117 113 M HA -0.133 4.347 4.480 0.000 0.000 0.262 113 M C 2.216 178.433 176.300 -0.139 0.000 1.065 113 M CA 1.132 56.336 55.300 -0.160 0.000 1.114 113 M CB -0.190 32.207 32.600 -0.339 0.000 1.361 113 M HN -0.048 nan 8.290 nan 0.000 0.408 114 V N -0.244 119.628 119.914 -0.070 0.000 2.427 114 V HA -0.253 3.867 4.120 0.000 0.000 0.248 114 V C 2.101 178.192 176.094 -0.006 0.000 1.051 114 V CA 1.692 63.951 62.300 -0.068 0.000 1.048 114 V CB -0.763 31.025 31.823 -0.058 0.000 0.666 114 V HN 0.355 nan 8.190 nan 0.000 0.456 115 F N 0.716 120.620 119.950 -0.077 0.000 2.126 115 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 115 F C 2.562 178.338 175.800 -0.041 0.000 1.096 115 F CA 2.393 60.367 58.000 -0.043 0.000 1.255 115 F CB -0.170 38.829 39.000 -0.002 0.000 0.997 115 F HN 0.131 nan 8.300 nan 0.000 0.479 116 Q N -0.429 119.508 119.800 0.230 0.000 2.049 116 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 116 Q C 1.784 177.771 176.000 -0.023 0.000 0.971 116 Q CA 1.683 57.571 55.803 0.142 0.000 0.833 116 Q CB -0.005 28.854 28.738 0.201 0.000 0.896 116 Q HN 0.477 nan 8.270 nan 0.000 0.434 117 M N -0.736 118.813 119.600 -0.085 0.000 2.313 117 M HA 0.272 4.752 4.480 0.000 0.000 0.273 117 M C 0.309 176.534 176.300 -0.125 0.000 1.049 117 M CA 0.378 55.610 55.300 -0.113 0.000 1.004 117 M CB 1.771 34.278 32.600 -0.154 0.000 1.461 117 M HN 0.278 nan 8.290 nan 0.000 0.514 118 G N 1.432 110.150 108.800 -0.137 0.000 2.758 118 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 118 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 118 G C 0.090 174.927 174.900 -0.106 0.000 1.389 118 G CA -0.038 44.986 45.100 -0.127 0.000 0.845 118 G HN 0.455 nan 8.290 nan 0.000 0.572 119 E N -0.497 119.648 120.200 -0.090 0.000 2.033 119 E HA -0.191 4.159 4.350 0.000 0.000 0.199 119 E C 2.525 179.092 176.600 -0.055 0.000 1.011 119 E CA 2.340 58.695 56.400 -0.075 0.000 0.815 119 E CB -0.291 29.370 29.700 -0.066 0.000 0.755 119 E HN 0.631 nan 8.360 nan 0.000 0.451 120 T N -0.114 114.416 114.554 -0.040 0.000 2.720 120 T HA -0.125 4.225 4.350 0.000 0.000 0.268 120 T C 1.650 176.355 174.700 0.008 0.000 1.037 120 T CA 1.223 63.315 62.100 -0.013 0.000 1.144 120 T CB -0.636 68.228 68.868 -0.008 0.000 0.864 120 T HN 0.440 nan 8.240 nan 0.000 0.444 121 G N 1.027 109.826 108.800 -0.002 0.000 2.433 121 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 121 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 121 G C 1.690 176.623 174.900 0.055 0.000 1.186 121 G CA 0.957 46.084 45.100 0.046 0.000 0.779 121 G HN 0.447 nan 8.290 nan 0.000 0.543 122 V N 1.576 121.417 119.914 -0.123 0.000 2.515 122 V HA -0.058 4.062 4.120 0.000 0.000 0.250 122 V C 3.264 179.315 176.094 -0.072 0.000 1.058 122 V CA 1.725 63.849 62.300 -0.294 0.000 1.064 122 V CB -0.732 30.887 31.823 -0.339 0.000 0.675 122 V HN 0.465 nan 8.190 nan 0.000 0.461 123 A N 0.683 123.495 122.820 -0.013 0.000 2.070 123 A HA -0.035 4.285 4.320 0.000 0.000 0.220 123 A C 2.241 179.875 177.584 0.083 0.000 1.159 123 A CA 1.555 53.606 52.037 0.023 0.000 0.656 123 A CB -0.801 18.203 19.000 0.006 0.000 0.800 123 A HN 0.552 nan 8.150 nan 0.000 0.453 124 G N -2.012 106.874 108.800 0.144 0.000 2.920 124 G HA2 0.159 4.119 3.960 0.000 0.000 0.208 124 G HA3 0.159 4.119 3.960 0.000 0.000 0.208 124 G C 0.207 175.234 174.900 0.212 0.000 1.159 124 G CA -0.122 45.069 45.100 0.152 0.000 0.784 124 G HN 0.331 nan 8.290 nan 0.000 0.535 125 F N 2.339 122.269 119.950 -0.034 0.000 2.669 125 F HA 0.239 4.767 4.527 0.001 0.000 0.353 125 F C 1.906 177.687 175.800 -0.032 0.000 1.192 125 F CA -0.620 57.362 58.000 -0.031 0.000 1.317 125 F CB -0.375 38.595 39.000 -0.051 0.000 1.652 125 F HN -0.073 nan 8.300 nan 0.000 0.608 126 T N -0.701 113.913 114.554 0.100 0.000 2.684 126 T HA -0.226 4.124 4.350 0.000 0.000 0.267 126 T C 2.043 176.762 174.700 0.032 0.000 1.036 126 T CA 1.630 63.761 62.100 0.051 0.000 1.148 126 T CB -0.030 68.850 68.868 0.021 0.000 0.863 126 T HN 0.354 nan 8.240 nan 0.000 0.436 127 N N 1.072 119.782 118.700 0.017 0.000 2.142 127 N HA -0.013 4.727 4.740 0.000 0.000 0.186 127 N C 2.223 177.741 175.510 0.014 0.000 1.023 127 N CA 1.043 54.095 53.050 0.003 0.000 0.852 127 N CB -0.484 37.995 38.487 -0.014 0.000 0.998 127 N HN 0.288 nan 8.380 nan 0.000 0.424 128 S N 1.472 117.206 115.700 0.056 0.000 2.382 128 S HA 0.024 4.494 4.470 0.000 0.000 0.228 128 S C 2.188 176.783 174.600 -0.009 0.000 1.027 128 S CA 0.600 58.830 58.200 0.050 0.000 0.991 128 S CB -0.249 63.042 63.200 0.152 0.000 0.823 128 S HN 0.231 nan 8.310 nan 0.000 0.469 129 L N 1.031 122.262 121.223 0.014 0.000 2.046 129 L HA -0.102 4.238 4.340 0.000 0.000 0.208 129 L C 2.758 179.612 176.870 -0.027 0.000 1.077 129 L CA 1.286 56.116 54.840 -0.016 0.000 0.747 129 L CB -0.433 41.635 42.059 0.014 0.000 0.896 129 L HN 0.258 nan 8.230 nan 0.000 0.432 130 R N 0.326 120.813 120.500 -0.022 0.000 2.073 130 R HA -0.179 4.161 4.340 0.000 0.000 0.234 130 R C 2.346 178.603 176.300 -0.072 0.000 1.134 130 R CA 1.617 57.693 56.100 -0.039 0.000 0.952 130 R CB -0.174 30.107 30.300 -0.032 0.000 0.850 130 R HN 0.267 nan 8.270 nan 0.000 0.433 131 M N 0.511 120.066 119.600 -0.074 0.000 2.108 131 M HA -0.195 4.285 4.480 0.000 0.000 0.261 131 M C 2.289 178.484 176.300 -0.175 0.000 1.066 131 M CA 1.617 56.849 55.300 -0.113 0.000 1.107 131 M CB -0.271 32.284 32.600 -0.076 0.000 1.356 131 M HN 0.196 nan 8.290 nan 0.000 0.406 132 L N -0.299 120.853 121.223 -0.118 0.000 2.012 132 L HA -0.255 4.085 4.340 0.000 0.000 0.210 132 L C 2.661 179.462 176.870 -0.115 0.000 1.073 132 L CA 1.535 56.334 54.840 -0.069 0.000 0.748 132 L CB -0.673 41.355 42.059 -0.052 0.000 0.891 132 L HN 0.352 nan 8.230 nan 0.000 0.431 133 Q N 0.057 119.807 119.800 -0.082 0.000 2.170 133 Q HA -0.236 4.104 4.340 0.000 0.000 0.203 133 Q C 1.982 177.897 176.000 -0.142 0.000 0.976 133 Q CA 1.484 57.247 55.803 -0.066 0.000 0.858 133 Q CB 0.050 28.765 28.738 -0.039 0.000 0.907 133 Q HN 0.489 nan 8.270 nan 0.000 0.433 134 Q N -0.238 119.439 119.800 -0.205 0.000 2.403 134 Q HA 0.046 4.386 4.340 0.000 0.000 0.203 134 Q C -0.407 175.340 176.000 -0.421 0.000 0.932 134 Q CA 0.243 55.901 55.803 -0.242 0.000 0.945 134 Q CB 0.432 29.056 28.738 -0.190 0.000 1.045 134 Q HN 0.251 nan 8.270 nan 0.000 0.511 135 K N 0.223 120.182 120.400 -0.734 0.000 3.160 135 K HA -0.206 4.114 4.320 0.000 0.000 0.280 135 K C -0.612 175.144 176.600 -1.407 0.000 1.154 135 K CA 0.560 55.919 56.287 -1.546 0.000 0.822 135 K CB -1.257 30.726 32.500 -0.860 0.000 1.239 135 K HN 0.252 nan 8.250 nan 0.000 0.489 136 R N 0.387 120.405 120.500 -0.803 0.000 3.657 136 R HA 0.079 4.419 4.340 0.000 0.000 0.220 136 R C 0.712 176.864 176.300 -0.246 0.000 1.548 136 R CA -0.238 55.609 56.100 -0.421 0.000 1.465 136 R CB -0.228 29.932 30.300 -0.233 0.000 1.330 136 R HN 0.291 nan 8.270 nan 0.000 0.707 137 W N 0.706 122.006 121.300 -0.000 0.000 2.355 137 W HA -0.168 4.492 4.660 -0.000 0.000 0.309 137 W C 1.392 177.925 176.519 0.023 0.000 1.206 137 W CA 0.233 57.588 57.345 0.016 0.000 1.284 137 W CB -0.001 29.481 29.460 0.036 0.000 1.145 137 W HN 0.365 nan 8.180 nan 0.000 0.502 138 D N 0.350 120.890 120.400 0.234 0.000 2.144 138 D HA -0.156 4.484 4.640 0.000 0.000 0.200 138 D C 1.938 178.292 176.300 0.090 0.000 0.978 138 D CA 1.280 55.367 54.000 0.144 0.000 0.833 138 D CB -0.458 40.402 40.800 0.101 0.000 0.961 138 D HN 0.244 nan 8.370 nan 0.000 0.470 139 E N 1.003 121.233 120.200 0.051 0.000 2.077 139 E HA -0.120 4.230 4.350 0.000 0.000 0.193 139 E C 2.168 178.789 176.600 0.035 0.000 0.989 139 E CA 0.826 57.238 56.400 0.020 0.000 0.800 139 E CB -0.247 29.442 29.700 -0.018 0.000 0.746 139 E HN 0.200 nan 8.360 nan 0.000 0.452 140 A N 1.830 124.680 122.820 0.050 0.000 1.908 140 A HA -0.125 4.195 4.320 0.000 0.000 0.218 140 A C 2.475 180.117 177.584 0.097 0.000 1.181 140 A CA 2.201 54.271 52.037 0.054 0.000 0.627 140 A CB -0.653 18.381 19.000 0.056 0.000 0.818 140 A HN 0.279 nan 8.150 nan 0.000 0.445 141 A N -0.681 122.222 122.820 0.139 0.000 1.902 141 A HA -0.026 4.294 4.320 0.000 0.000 0.217 141 A C 2.243 179.880 177.584 0.089 0.000 1.181 141 A CA 1.860 53.990 52.037 0.155 0.000 0.623 141 A CB -0.964 18.132 19.000 0.160 0.000 0.818 141 A HN 0.411 nan 8.150 nan 0.000 0.443 142 V N 1.079 121.023 119.914 0.051 0.000 2.343 142 V HA -0.248 3.872 4.120 0.000 0.000 0.247 142 V C 2.490 178.581 176.094 -0.005 0.000 1.051 142 V CA 2.107 64.408 62.300 0.002 0.000 1.036 142 V CB -0.894 30.930 31.823 0.001 0.000 0.654 142 V HN 0.746 nan 8.190 nan 0.000 0.451 143 N N 0.188 118.905 118.700 0.028 0.000 2.142 143 N HA -0.109 4.631 4.740 0.000 0.000 0.186 143 N C 1.888 177.449 175.510 0.085 0.000 1.023 143 N CA 1.269 54.338 53.050 0.033 0.000 0.852 143 N CB -0.037 38.469 38.487 0.033 0.000 0.998 143 N HN 0.421 nan 8.380 nan 0.000 0.424 144 L N 0.826 122.151 121.223 0.169 0.000 2.191 144 L HA -0.097 4.243 4.340 0.000 0.000 0.212 144 L C 2.434 179.498 176.870 0.323 0.000 1.103 144 L CA 1.052 56.112 54.840 0.367 0.000 0.769 144 L CB -0.318 42.022 42.059 0.469 0.000 0.908 144 L HN 0.176 nan 8.230 nan 0.000 0.438 145 A N -0.512 122.319 122.820 0.018 0.000 2.168 145 A HA -0.081 4.239 4.320 0.000 0.000 0.215 145 A C 1.271 178.688 177.584 -0.277 0.000 1.152 145 A CA 0.638 52.423 52.037 -0.420 0.000 0.716 145 A CB -0.221 18.293 19.000 -0.811 0.000 0.794 145 A HN 0.259 nan 8.150 nan 0.000 0.465 146 K N 1.762 122.118 120.400 -0.073 0.000 2.518 146 K HA 0.254 4.574 4.320 0.000 0.000 0.244 146 K C -0.607 176.008 176.600 0.025 0.000 1.232 146 K CA 0.186 56.450 56.287 -0.038 0.000 1.189 146 K CB -0.071 32.403 32.500 -0.042 0.000 1.737 146 K HN 0.480 nan 8.250 nan 0.000 0.333 147 S N -1.104 114.665 115.700 0.115 0.000 2.550 147 S HA 0.282 4.752 4.470 0.000 0.000 0.270 147 S C 0.510 175.255 174.600 0.242 0.000 1.145 147 S CA -1.153 57.153 58.200 0.177 0.000 0.852 147 S CB 2.032 65.461 63.200 0.382 0.000 1.119 147 S HN 0.480 nan 8.310 nan 0.000 0.465 148 R N -0.050 120.576 120.500 0.209 0.000 2.096 148 R HA -0.112 4.228 4.340 0.000 0.000 0.235 148 R C 1.826 178.311 176.300 0.308 0.000 1.127 148 R CA 1.996 58.222 56.100 0.211 0.000 0.968 148 R CB -0.457 29.944 30.300 0.168 0.000 0.861 148 R HN 0.798 nan 8.270 nan 0.000 0.440 149 W N 0.667 122.096 121.300 0.215 0.000 2.301 149 W HA -0.327 4.333 4.660 -0.000 0.000 0.325 149 W C 1.880 178.527 176.519 0.214 0.000 1.250 149 W CA 2.035 59.520 57.345 0.234 0.000 1.261 149 W CB -1.082 28.585 29.460 0.346 0.000 1.157 149 W HN 0.199 nan 8.180 nan 0.000 0.473 150 Y N 1.452 121.731 120.300 -0.035 0.000 2.181 150 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 150 Y C 2.221 178.031 175.900 -0.151 0.000 1.146 150 Y CA 2.701 60.614 58.100 -0.313 0.000 1.164 150 Y CB -0.903 37.472 38.460 -0.140 0.000 0.982 150 Y HN 0.030 nan 8.280 nan 0.000 0.515 151 N N -0.533 118.266 118.700 0.166 0.000 2.244 151 N HA -0.177 4.563 4.740 0.000 0.000 0.183 151 N C 1.676 177.171 175.510 -0.025 0.000 1.016 151 N CA 1.339 54.438 53.050 0.082 0.000 0.866 151 N CB -0.074 38.490 38.487 0.129 0.000 0.980 151 N HN 0.390 nan 8.380 nan 0.000 0.430 152 Q N -0.512 119.287 119.800 -0.002 0.000 2.212 152 Q HA 0.036 4.376 4.340 0.000 0.000 0.199 152 Q C 0.379 176.344 176.000 -0.058 0.000 0.950 152 Q CA 1.076 56.880 55.803 0.001 0.000 0.863 152 Q CB 0.234 29.018 28.738 0.076 0.000 0.944 152 Q HN 0.439 nan 8.270 nan 0.000 0.465 153 T N -1.984 112.478 114.554 -0.153 0.000 3.410 153 T HA 0.271 4.621 4.350 0.000 0.000 0.328 153 T C -2.275 172.180 174.700 -0.409 0.000 1.567 153 T CA -1.479 60.504 62.100 -0.195 0.000 1.626 153 T CB 1.355 70.169 68.868 -0.091 0.000 0.939 153 T HN -0.093 nan 8.240 nan 0.000 0.656 154 P HA -0.075 nan 4.420 nan 0.000 0.216 154 P C 1.143 178.117 177.300 -0.543 0.000 1.153 154 P CA 0.992 63.635 63.100 -0.762 0.000 0.848 154 P CB 0.254 31.554 31.700 -0.665 0.000 0.787 155 N N -0.043 118.468 118.700 -0.316 0.000 2.142 155 N HA -0.127 4.613 4.740 0.000 0.000 0.186 155 N C 2.051 177.441 175.510 -0.200 0.000 1.023 155 N CA 0.882 53.800 53.050 -0.220 0.000 0.852 155 N CB -0.734 37.664 38.487 -0.148 0.000 0.998 155 N HN 0.197 nan 8.380 nan 0.000 0.424 156 R N 0.829 121.221 120.500 -0.180 0.000 2.075 156 R HA 0.031 4.371 4.340 0.000 0.000 0.232 156 R C 1.936 178.162 176.300 -0.124 0.000 1.126 156 R CA 1.268 57.315 56.100 -0.089 0.000 0.963 156 R CB -0.163 30.138 30.300 0.001 0.000 0.858 156 R HN 0.147 nan 8.270 nan 0.000 0.435 157 A N 1.289 123.869 122.820 -0.399 0.000 1.933 157 A HA -0.148 4.172 4.320 0.000 0.000 0.218 157 A C 1.976 179.427 177.584 -0.221 0.000 1.175 157 A CA 1.438 53.071 52.037 -0.674 0.000 0.628 157 A CB -0.285 17.875 19.000 -1.399 0.000 0.814 157 A HN 0.334 nan 8.150 nan 0.000 0.444 158 K N -0.557 119.735 120.400 -0.181 0.000 2.057 158 K HA -0.124 4.196 4.320 0.000 0.000 0.207 158 K C 2.312 178.915 176.600 0.006 0.000 1.049 158 K CA 1.436 57.722 56.287 -0.001 0.000 0.931 158 K CB -0.185 32.293 32.500 -0.036 0.000 0.714 158 K HN 0.408 nan 8.250 nan 0.000 0.440 159 R N 0.399 120.862 120.500 -0.062 0.000 2.081 159 R HA -0.099 4.241 4.340 0.000 0.000 0.235 159 R C 2.332 178.690 176.300 0.097 0.000 1.131 159 R CA 1.271 57.308 56.100 -0.106 0.000 0.960 159 R CB -0.466 29.607 30.300 -0.378 0.000 0.856 159 R HN 0.016 nan 8.270 nan 0.000 0.436 160 V N 1.483 121.516 119.914 0.197 0.000 2.295 160 V HA -0.229 3.891 4.120 0.000 0.000 0.246 160 V C 2.289 178.521 176.094 0.229 0.000 1.049 160 V CA 1.699 64.147 62.300 0.246 0.000 1.024 160 V CB -0.377 31.713 31.823 0.445 0.000 0.648 160 V HN 0.269 nan 8.190 nan 0.000 0.447 161 I N -0.034 120.744 120.570 0.346 0.000 2.226 161 I HA -0.245 3.925 4.170 0.000 0.000 0.245 161 I C 2.520 178.787 176.117 0.250 0.000 1.100 161 I CA 1.829 63.369 61.300 0.400 0.000 1.374 161 I CB -0.631 37.569 38.000 0.333 0.000 1.057 161 I HN 0.309 nan 8.210 nan 0.000 0.413 162 T N -0.008 114.632 114.554 0.144 0.000 2.788 162 T HA -0.152 4.199 4.350 0.000 0.000 0.268 162 T C 1.884 176.604 174.700 0.034 0.000 1.044 162 T CA 1.905 64.054 62.100 0.081 0.000 1.139 162 T CB -0.283 68.610 68.868 0.042 0.000 0.867 162 T HN 0.390 nan 8.240 nan 0.000 0.454 163 T N 1.601 116.161 114.554 0.010 0.000 2.746 163 T HA -0.029 4.321 4.350 0.000 0.000 0.267 163 T C 1.525 176.095 174.700 -0.218 0.000 1.039 163 T CA 0.993 63.009 62.100 -0.140 0.000 1.142 163 T CB -0.440 68.323 68.868 -0.176 0.000 0.866 163 T HN 0.288 nan 8.240 nan 0.000 0.444 164 F N 1.221 121.115 119.950 -0.093 0.000 2.186 164 F HA 0.124 4.651 4.527 0.000 0.000 0.299 164 F C 2.535 178.187 175.800 -0.246 0.000 1.090 164 F CA 0.488 58.387 58.000 -0.168 0.000 1.307 164 F CB -0.402 38.621 39.000 0.039 0.000 1.019 164 F HN -0.016 nan 8.300 nan 0.000 0.489 165 R N 0.017 120.581 120.500 0.106 0.000 2.075 165 R HA -0.134 4.206 4.340 0.000 0.000 0.232 165 R C 2.065 178.307 176.300 -0.097 0.000 1.126 165 R CA 2.027 58.171 56.100 0.073 0.000 0.963 165 R CB -0.338 30.032 30.300 0.116 0.000 0.858 165 R HN 0.398 nan 8.270 nan 0.000 0.435 166 T N -4.590 109.879 114.554 -0.143 0.000 3.015 166 T HA 0.206 4.556 4.350 0.000 0.000 0.250 166 T C 1.272 175.805 174.700 -0.278 0.000 1.057 166 T CA 0.499 62.499 62.100 -0.167 0.000 1.066 166 T CB 0.701 69.516 68.868 -0.089 0.000 0.959 166 T HN 0.377 nan 8.240 nan 0.000 0.488 167 G N 1.831 110.401 108.800 -0.384 0.000 2.153 167 G HA2 -0.218 3.742 3.960 0.000 0.000 0.252 167 G HA3 -0.218 3.742 3.960 0.000 0.000 0.252 167 G C 0.234 174.905 174.900 -0.381 0.000 0.994 167 G CA 0.813 45.652 45.100 -0.435 0.000 0.698 167 G HN 1.266 nan 8.290 nan 0.000 0.521 168 T N -4.615 109.746 114.554 -0.322 0.000 2.888 168 T HA 0.587 4.937 4.350 0.000 0.000 0.288 168 T C 0.390 174.951 174.700 -0.232 0.000 1.063 168 T CA -0.521 61.424 62.100 -0.259 0.000 1.010 168 T CB 1.352 70.174 68.868 -0.077 0.000 1.214 168 T HN 0.300 nan 8.240 nan 0.000 0.533 169 W N 0.151 121.454 121.300 0.004 0.000 3.325 169 W HA 0.255 4.915 4.660 -0.000 0.000 0.370 169 W C 0.827 177.405 176.519 0.099 0.000 1.169 169 W CA -0.584 56.799 57.345 0.065 0.000 1.874 169 W CB -0.023 29.456 29.460 0.033 0.000 1.076 169 W HN 0.749 nan 8.180 nan 0.000 0.684 170 D N 0.988 121.523 120.400 0.224 0.000 2.158 170 D HA -0.223 4.417 4.640 0.000 0.000 0.197 170 D C 2.257 178.621 176.300 0.108 0.000 0.995 170 D CA 1.765 55.849 54.000 0.140 0.000 0.846 170 D CB -0.358 40.483 40.800 0.069 0.000 0.941 170 D HN 0.157 nan 8.370 nan 0.000 0.456 171 A N -0.887 121.993 122.820 0.099 0.000 2.168 171 A HA -0.108 4.212 4.320 0.000 0.000 0.215 171 A C 1.124 178.558 177.584 -0.250 0.000 1.152 171 A CA 0.719 52.703 52.037 -0.087 0.000 0.716 171 A CB -0.494 18.407 19.000 -0.165 0.000 0.794 171 A HN 0.313 nan 8.150 nan 0.000 0.465 172 Y N -0.398 119.965 120.300 0.104 0.000 2.467 172 Y HA 0.204 4.755 4.550 0.000 0.000 0.250 172 Y C 0.329 176.242 175.900 0.022 0.000 1.155 172 Y CA -0.345 57.793 58.100 0.063 0.000 1.249 172 Y CB 0.560 39.066 38.460 0.078 0.000 1.146 172 Y HN -0.073 nan 8.280 nan 0.000 0.524 173 K N 1.911 122.387 120.400 0.127 0.000 2.276 173 K HA 0.130 4.450 4.320 0.000 0.000 0.283 173 K C 0.009 176.627 176.600 0.030 0.000 1.044 173 K CA 0.013 56.344 56.287 0.073 0.000 0.944 173 K CB 0.345 32.889 32.500 0.074 0.000 1.012 173 K HN 0.327 nan 8.250 nan 0.000 0.472 174 N N 1.257 119.968 118.700 0.018 0.000 2.816 174 N HA -0.202 4.538 4.740 0.000 0.000 0.247 174 N C -0.643 174.865 175.510 -0.003 0.000 1.100 174 N CA 0.592 53.644 53.050 0.004 0.000 0.687 174 N CB -1.566 36.921 38.487 -0.000 0.000 1.003 174 N HN 0.463 nan 8.380 nan 0.000 0.554 175 L N 0.000 121.227 121.223 0.007 0.000 2.949 175 L HA 0.000 4.340 4.340 0.000 0.000 0.249 175 L CA 0.000 54.842 54.840 0.004 0.000 0.813 175 L CB 0.000 42.064 42.059 0.009 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502