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 1y0g_1_C DATA FIRST_RESID 23 DATA SEQUENCE ADYKIDKEGQ HAFVNFRIQH LGYSWLYGTF KDFDGTFTFD EKNPAADKVN DATA SEQUENCE VTINTTSVDT NHAERDKHLR SADFLNTAKY PQATFTSTSV KKDGDELDIT DATA SEQUENCE GDLTLNGVTK PVTLEAKLIG QGDDPWGGKR AGFEAEGKIK LKDFNIKTDL DATA SEQUENCE GPASQEVDLI ISVEGVQQK 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.607 177.584 0.038 0.000 1.274 23 A CA 0.000 52.047 52.037 0.018 0.000 0.836 23 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 24 D N 0.608 120.925 120.400 -0.139 0.000 2.210 24 D HA 0.640 5.281 4.640 0.002 0.000 0.249 24 D C -1.062 175.024 176.300 -0.356 0.000 1.078 24 D CA 0.834 54.772 54.000 -0.103 0.000 0.875 24 D CB 0.774 41.529 40.800 -0.075 0.000 1.175 24 D HN 0.353 nan 8.370 nan 0.000 0.440 25 Y N 0.324 120.432 120.300 -0.320 0.000 2.570 25 Y HA 0.418 4.969 4.550 0.002 0.000 0.345 25 Y C 0.234 175.890 175.900 -0.407 0.000 1.014 25 Y CA -1.155 56.654 58.100 -0.485 0.000 1.063 25 Y CB 1.651 39.467 38.460 -1.072 0.000 1.272 25 Y HN 0.012 nan 8.280 nan 0.000 0.477 26 K N 2.048 122.393 120.400 -0.092 0.000 2.413 26 K HA 0.511 4.832 4.320 0.002 0.000 0.257 26 K C -1.225 175.397 176.600 0.037 0.000 0.946 26 K CA -0.289 55.981 56.287 -0.029 0.000 0.823 26 K CB 0.507 32.994 32.500 -0.021 0.000 1.109 26 K HN 0.657 nan 8.250 nan 0.000 0.427 27 I N 3.044 123.673 120.570 0.099 0.000 2.752 27 I HA -0.078 4.093 4.170 0.002 0.000 0.289 27 I C 0.343 176.496 176.117 0.061 0.000 1.197 27 I CA 0.281 61.681 61.300 0.167 0.000 1.432 27 I CB 0.391 38.509 38.000 0.197 0.000 1.359 27 I HN 0.671 nan 8.210 nan 0.000 0.571 28 D N 6.730 127.183 120.400 0.089 0.000 2.489 28 D HA -0.028 4.614 4.640 0.002 0.000 0.237 28 D C 0.968 177.222 176.300 -0.078 0.000 1.212 28 D CA 0.382 54.409 54.000 0.044 0.000 1.058 28 D CB 0.371 41.265 40.800 0.157 0.000 1.098 28 D HN 0.434 nan 8.370 nan 0.000 0.509 29 K N 2.024 122.341 120.400 -0.138 0.000 2.137 29 K HA -0.105 4.217 4.320 0.002 0.000 0.202 29 K C 1.258 177.743 176.600 -0.192 0.000 1.052 29 K CA 0.672 56.815 56.287 -0.239 0.000 0.961 29 K CB 0.342 32.698 32.500 -0.240 0.000 0.741 29 K HN 0.133 nan 8.250 nan 0.000 0.452 30 E N -0.093 120.028 120.200 -0.131 0.000 2.070 30 E HA -0.160 4.191 4.350 0.002 0.000 0.197 30 E C 1.743 178.258 176.600 -0.142 0.000 1.004 30 E CA 1.637 57.965 56.400 -0.119 0.000 0.805 30 E CB -0.352 29.291 29.700 -0.096 0.000 0.744 30 E HN 0.486 nan 8.360 nan 0.000 0.451 31 G N -0.527 108.190 108.800 -0.138 0.000 3.042 31 G HA2 -0.064 3.897 3.960 0.002 0.000 0.212 31 G HA3 -0.064 3.897 3.960 0.002 0.000 0.212 31 G C -0.003 174.585 174.900 -0.520 0.000 1.166 31 G CA -0.095 44.880 45.100 -0.208 0.000 0.767 31 G HN 0.109 nan 8.290 nan 0.000 0.546 32 Q N 0.417 119.983 119.800 -0.390 0.000 2.443 32 Q HA -0.242 4.100 4.340 0.002 0.000 0.337 32 Q C -0.577 175.051 176.000 -0.620 0.000 1.401 32 Q CA 0.474 55.995 55.803 -0.470 0.000 0.943 32 Q CB -2.420 26.089 28.738 -0.382 0.000 1.177 32 Q HN 0.769 nan 8.270 nan 0.000 0.394 33 H N -0.652 118.326 119.070 -0.153 0.000 2.423 33 H HA 0.688 5.245 4.556 0.003 0.000 0.227 33 H C -0.115 175.187 175.328 -0.043 0.000 1.596 33 H CA 0.343 56.383 56.048 -0.013 0.000 1.207 33 H CB 0.644 30.464 29.762 0.095 0.000 1.595 33 H HN 0.424 nan 8.280 nan 0.000 0.534 34 A N 1.172 123.801 122.820 -0.318 0.000 2.555 34 A HA 0.614 4.935 4.320 0.002 0.000 0.297 34 A C -1.813 175.561 177.584 -0.350 0.000 1.060 34 A CA -0.619 51.384 52.037 -0.056 0.000 0.710 34 A CB 1.082 20.113 19.000 0.053 0.000 1.282 34 A HN 0.242 nan 8.150 nan 0.000 0.399 35 F N 0.960 121.132 119.950 0.370 0.000 2.588 35 F HA 0.496 5.025 4.527 0.002 0.000 0.318 35 F C -0.172 175.626 175.800 -0.004 0.000 1.155 35 F CA -0.691 57.448 58.000 0.232 0.000 0.967 35 F CB 2.632 41.701 39.000 0.115 0.000 1.236 35 F HN 0.276 nan 8.300 nan 0.000 0.455 36 V N 3.744 123.636 119.914 -0.037 0.000 2.239 36 V HA 0.288 4.410 4.120 0.002 0.000 0.267 36 V C -0.273 175.904 176.094 0.139 0.000 1.056 36 V CA -0.650 61.563 62.300 -0.145 0.000 0.830 36 V CB 0.077 31.589 31.823 -0.518 0.000 1.090 36 V HN 0.760 nan 8.190 nan 0.000 0.459 37 N N 3.621 122.401 118.700 0.133 0.000 2.458 37 N HA 0.849 5.590 4.740 0.002 0.000 0.271 37 N C -0.812 174.807 175.510 0.181 0.000 1.210 37 N CA -0.534 52.571 53.050 0.091 0.000 0.978 37 N CB 1.622 40.120 38.487 0.019 0.000 1.206 37 N HN 0.535 nan 8.380 nan 0.000 0.536 38 F N -2.084 117.890 119.950 0.039 0.000 2.773 38 F HA 0.611 5.140 4.527 0.002 0.000 0.314 38 F C -1.568 174.197 175.800 -0.059 0.000 1.160 38 F CA -1.334 56.660 58.000 -0.009 0.000 0.920 38 F CB 1.232 40.238 39.000 0.010 0.000 1.323 38 F HN 0.458 nan 8.300 nan 0.000 0.457 39 R N 2.135 122.700 120.500 0.108 0.000 2.680 39 R HA 0.885 5.227 4.340 0.002 0.000 0.269 39 R C -2.414 174.010 176.300 0.207 0.000 1.026 39 R CA -0.948 55.082 56.100 -0.116 0.000 0.889 39 R CB 2.475 32.323 30.300 -0.753 0.000 1.241 39 R HN 1.113 nan 8.270 nan 0.000 0.463 40 I N 0.962 121.712 120.570 0.299 0.000 2.841 40 I HA 0.211 4.382 4.170 0.002 0.000 0.298 40 I C -1.005 175.196 176.117 0.140 0.000 1.304 40 I CA -0.887 60.594 61.300 0.301 0.000 1.019 40 I CB 2.832 40.928 38.000 0.160 0.000 1.282 40 I HN 0.762 nan 8.210 nan 0.000 0.432 41 Q N 5.049 124.751 119.800 -0.162 0.000 2.373 41 Q HA 0.165 4.506 4.340 0.002 0.000 0.255 41 Q C -0.744 175.158 176.000 -0.163 0.000 0.980 41 Q CA -0.114 55.451 55.803 -0.398 0.000 0.882 41 Q CB 0.659 29.001 28.738 -0.660 0.000 1.249 41 Q HN 0.453 nan 8.270 nan 0.000 0.438 42 H N 3.994 122.921 119.070 -0.239 0.000 2.581 42 H HA 0.137 4.694 4.556 0.002 0.000 0.308 42 H C 0.211 175.375 175.328 -0.274 0.000 1.040 42 H CA -0.259 55.681 56.048 -0.181 0.000 1.231 42 H CB 0.208 29.907 29.762 -0.104 0.000 1.396 42 H HN 0.773 nan 8.280 nan 0.000 0.467 43 L N 4.210 125.019 121.223 -0.690 0.000 4.555 43 L HA -0.331 4.010 4.340 0.002 0.000 0.431 43 L C 1.240 177.594 176.870 -0.861 0.000 1.136 43 L CA 0.867 55.199 54.840 -0.847 0.000 0.972 43 L CB -1.770 39.577 42.059 -1.188 0.000 1.999 43 L HN 0.998 nan 8.230 nan 0.000 0.900 44 G N -1.733 106.756 108.800 -0.519 0.000 2.153 44 G HA2 -0.347 3.615 3.960 0.002 0.000 0.252 44 G HA3 -0.347 3.615 3.960 0.002 0.000 0.252 44 G C 0.333 175.138 174.900 -0.158 0.000 0.994 44 G CA 0.703 45.589 45.100 -0.356 0.000 0.698 44 G HN 0.630 nan 8.290 nan 0.000 0.521 45 Y N 0.425 120.612 120.300 -0.189 0.000 2.522 45 Y HA 0.351 4.903 4.550 0.003 0.000 0.277 45 Y C 1.724 177.554 175.900 -0.117 0.000 1.104 45 Y CA 0.392 58.420 58.100 -0.120 0.000 1.260 45 Y CB 0.623 39.047 38.460 -0.060 0.000 1.151 45 Y HN 0.613 nan 8.280 nan 0.000 0.539 46 S N -1.997 113.706 115.700 0.005 0.000 2.656 46 S HA 0.351 4.822 4.470 0.002 0.000 0.273 46 S C -1.651 172.837 174.600 -0.186 0.000 1.168 46 S CA -1.072 57.104 58.200 -0.041 0.000 0.817 46 S CB 0.998 64.260 63.200 0.104 0.000 1.146 46 S HN 0.217 nan 8.310 nan 0.000 0.475 47 W N 0.798 122.110 121.300 0.019 0.000 2.390 47 W HA 0.626 5.288 4.660 0.002 0.000 0.312 47 W C -0.390 176.043 176.519 -0.143 0.000 1.123 47 W CA -0.584 56.689 57.345 -0.120 0.000 1.202 47 W CB 1.277 30.604 29.460 -0.221 0.000 1.251 47 W HN 0.622 nan 8.180 nan 0.000 0.511 48 L N 5.220 126.489 121.223 0.078 0.000 2.276 48 L HA 0.434 4.776 4.340 0.002 0.000 0.286 48 L C -1.086 175.713 176.870 -0.117 0.000 1.024 48 L CA -0.704 54.145 54.840 0.016 0.000 0.826 48 L CB 0.255 42.324 42.059 0.016 0.000 1.211 48 L HN 0.373 nan 8.230 nan 0.000 0.422 49 Y N 3.183 123.446 120.300 -0.062 0.000 2.320 49 Y HA 0.726 5.277 4.550 0.002 0.000 0.324 49 Y C 0.858 176.476 175.900 -0.470 0.000 1.190 49 Y CA 0.025 57.975 58.100 -0.251 0.000 1.215 49 Y CB 1.947 40.288 38.460 -0.200 0.000 1.221 49 Y HN 0.583 nan 8.280 nan 0.000 0.486 50 G N -0.041 108.270 108.800 -0.814 0.000 2.687 50 G HA2 0.564 4.526 3.960 0.002 0.000 0.291 50 G HA3 0.564 4.526 3.960 0.002 0.000 0.291 50 G C -1.508 172.772 174.900 -1.032 0.000 1.420 50 G CA -0.727 43.705 45.100 -1.113 0.000 0.796 50 G HN 0.550 nan 8.290 nan 0.000 0.485 51 T N -1.153 113.071 114.554 -0.551 0.000 2.840 51 T HA 0.580 4.931 4.350 0.002 0.000 0.317 51 T C -2.017 172.628 174.700 -0.091 0.000 1.401 51 T CA -0.457 61.549 62.100 -0.156 0.000 1.028 51 T CB 1.115 69.974 68.868 -0.016 0.000 1.317 51 T HN 0.346 nan 8.240 nan 0.000 0.495 52 F N 3.399 123.453 119.950 0.173 0.000 2.325 52 F HA 0.443 4.971 4.527 0.002 0.000 0.369 52 F C 1.501 177.425 175.800 0.206 0.000 1.095 52 F CA -0.733 57.363 58.000 0.161 0.000 1.082 52 F CB 1.382 40.437 39.000 0.091 0.000 1.289 52 F HN 0.520 nan 8.300 nan 0.000 0.462 53 K N 0.266 120.852 120.400 0.309 0.000 2.280 53 K HA -0.138 4.184 4.320 0.002 0.000 0.202 53 K C 0.023 176.773 176.600 0.250 0.000 1.047 53 K CA 0.988 57.426 56.287 0.252 0.000 0.942 53 K CB 0.046 32.633 32.500 0.145 0.000 0.739 53 K HN 0.373 nan 8.250 nan 0.000 0.457 54 D N 0.026 120.604 120.400 0.297 0.000 2.454 54 D HA 0.230 4.872 4.640 0.002 0.000 0.247 54 D C -1.198 175.282 176.300 0.299 0.000 1.129 54 D CA -0.647 53.474 54.000 0.201 0.000 0.877 54 D CB 0.341 41.221 40.800 0.132 0.000 1.082 54 D HN -0.017 nan 8.370 nan 0.000 0.537 55 F N 0.913 120.881 119.950 0.029 0.000 2.711 55 F HA 0.732 5.261 4.527 0.002 0.000 0.313 55 F C -1.481 174.326 175.800 0.011 0.000 1.141 55 F CA -0.927 57.084 58.000 0.018 0.000 0.941 55 F CB 1.622 40.632 39.000 0.016 0.000 1.349 55 F HN 0.012 nan 8.300 nan 0.000 0.464 56 D N -0.948 119.493 120.400 0.069 0.000 2.677 56 D HA 0.758 5.399 4.640 0.002 0.000 0.298 56 D C -0.681 175.697 176.300 0.131 0.000 1.250 56 D CA 0.272 54.252 54.000 -0.034 0.000 0.888 56 D CB 2.433 43.216 40.800 -0.028 0.000 1.397 56 D HN 1.245 nan 8.370 nan 0.000 0.461 57 G N -0.887 107.973 108.800 0.100 0.000 0.000 57 G HA2 0.510 4.472 3.960 0.002 0.000 0.000 57 G HA3 0.510 4.472 3.960 0.002 0.000 0.000 57 G C -1.302 173.689 174.900 0.151 0.000 0.000 57 G CA 0.079 45.272 45.100 0.156 0.000 0.000 57 G HN 0.750 nan 8.290 nan 0.000 0.000 58 T N -2.260 112.403 114.554 0.182 0.000 2.841 58 T HA 0.894 5.246 4.350 0.002 0.000 0.296 58 T C -0.986 173.890 174.700 0.294 0.000 1.166 58 T CA -0.431 61.759 62.100 0.150 0.000 1.007 58 T CB 2.138 71.050 68.868 0.073 0.000 1.253 58 T HN 2.112 nan 8.240 nan 0.000 0.511 59 F N -1.874 118.162 119.950 0.144 0.000 2.654 59 F HA 0.653 5.181 4.527 0.002 0.000 0.314 59 F C -1.163 174.770 175.800 0.222 0.000 1.116 59 F CA -1.005 57.068 58.000 0.121 0.000 1.017 59 F CB 1.021 40.034 39.000 0.022 0.000 1.285 59 F HN 0.618 nan 8.300 nan 0.000 0.448 60 T N 4.095 118.882 114.554 0.388 0.000 2.767 60 T HA 0.454 4.805 4.350 0.002 0.000 0.288 60 T C -1.428 173.579 174.700 0.510 0.000 0.963 60 T CA -0.198 62.121 62.100 0.364 0.000 1.019 60 T CB 0.778 69.770 68.868 0.205 0.000 0.923 60 T HN 0.605 nan 8.240 nan 0.000 0.468 61 F N 3.670 123.869 119.950 0.416 0.000 2.496 61 F HA 0.431 4.959 4.527 0.003 0.000 0.341 61 F C -0.878 175.104 175.800 0.303 0.000 1.134 61 F CA -0.891 57.318 58.000 0.348 0.000 0.968 61 F CB 1.044 40.286 39.000 0.405 0.000 1.205 61 F HN 0.355 nan 8.300 nan 0.000 0.436 62 D N 5.405 125.680 120.400 -0.208 0.000 2.462 62 D HA 0.108 4.750 4.640 0.002 0.000 0.245 62 D C 0.647 176.675 176.300 -0.453 0.000 1.122 62 D CA -0.122 53.696 54.000 -0.302 0.000 0.864 62 D CB 1.588 42.340 40.800 -0.080 0.000 1.098 62 D HN 0.829 nan 8.370 nan 0.000 0.541 63 E N 2.453 122.233 120.200 -0.700 0.000 2.204 63 E HA -0.164 4.187 4.350 0.002 0.000 0.195 63 E C 1.062 177.592 176.600 -0.117 0.000 0.990 63 E CA 1.004 57.169 56.400 -0.392 0.000 0.821 63 E CB 0.456 29.986 29.700 -0.282 0.000 0.750 63 E HN 0.242 nan 8.360 nan 0.000 0.477 64 K N 0.046 120.383 120.400 -0.106 0.000 2.128 64 K HA -0.006 4.316 4.320 0.002 0.000 0.202 64 K C 0.777 177.364 176.600 -0.023 0.000 1.050 64 K CA 0.403 56.665 56.287 -0.042 0.000 0.966 64 K CB -0.047 32.431 32.500 -0.037 0.000 0.759 64 K HN -0.047 nan 8.250 nan 0.000 0.454 65 N N 1.927 120.607 118.700 -0.033 0.000 2.976 65 N HA 0.122 4.863 4.740 0.002 0.000 0.255 65 N C -2.044 173.471 175.510 0.009 0.000 1.312 65 N CA -2.107 50.939 53.050 -0.007 0.000 0.897 65 N CB 1.025 39.508 38.487 -0.006 0.000 1.184 65 N HN -0.140 nan 8.380 nan 0.000 0.497 66 P HA -0.107 nan 4.420 nan 0.000 0.222 66 P C 0.796 178.132 177.300 0.060 0.000 1.147 66 P CA 0.686 63.825 63.100 0.066 0.000 0.790 66 P CB 0.345 32.092 31.700 0.078 0.000 0.780 67 A N 0.254 123.099 122.820 0.041 0.000 2.168 67 A HA 0.157 4.479 4.320 0.002 0.000 0.215 67 A C 2.241 179.846 177.584 0.036 0.000 1.152 67 A CA 1.317 53.375 52.037 0.035 0.000 0.716 67 A CB -1.024 17.991 19.000 0.025 0.000 0.794 67 A HN 0.250 nan 8.150 nan 0.000 0.465 68 A N -0.371 122.473 122.820 0.040 0.000 2.275 68 A HA 0.224 4.545 4.320 0.002 0.000 0.212 68 A C 0.023 177.648 177.584 0.069 0.000 1.201 68 A CA -0.132 51.931 52.037 0.043 0.000 0.843 68 A CB -0.138 18.882 19.000 0.033 0.000 0.873 68 A HN 0.355 nan 8.150 nan 0.000 0.492 69 D N 1.221 121.674 120.400 0.087 0.000 2.423 69 D HA 0.357 4.999 4.640 0.002 0.000 0.238 69 D C 0.176 176.535 176.300 0.099 0.000 1.142 69 D CA 0.853 54.929 54.000 0.127 0.000 0.884 69 D CB 0.634 41.517 40.800 0.137 0.000 1.199 69 D HN 0.300 nan 8.370 nan 0.000 0.438 70 K N -0.094 120.384 120.400 0.130 0.000 2.466 70 K HA 0.773 5.095 4.320 0.002 0.000 0.260 70 K C -1.500 175.183 176.600 0.139 0.000 1.011 70 K CA -1.104 55.243 56.287 0.100 0.000 0.871 70 K CB 3.065 35.620 32.500 0.092 0.000 1.404 70 K HN 0.145 nan 8.250 nan 0.000 0.450 71 V N 1.446 121.421 119.914 0.102 0.000 2.903 71 V HA 0.417 4.539 4.120 0.002 0.000 0.289 71 V C -2.228 173.923 176.094 0.094 0.000 1.355 71 V CA -0.509 61.882 62.300 0.151 0.000 0.953 71 V CB 2.045 33.962 31.823 0.157 0.000 1.102 71 V HN 0.842 nan 8.190 nan 0.000 0.435 72 N N 4.173 122.958 118.700 0.140 0.000 2.533 72 N HA 0.670 5.412 4.740 0.002 0.000 0.289 72 N C -1.233 174.370 175.510 0.155 0.000 1.103 72 N CA 0.058 53.166 53.050 0.097 0.000 0.877 72 N CB 2.049 40.571 38.487 0.059 0.000 1.419 72 N HN 0.956 nan 8.380 nan 0.000 0.517 73 V N 0.390 120.415 119.914 0.185 0.000 2.914 73 V HA 0.822 4.943 4.120 0.002 0.000 0.314 73 V C -0.370 175.814 176.094 0.149 0.000 1.084 73 V CA -0.415 62.004 62.300 0.199 0.000 0.963 73 V CB 1.775 33.739 31.823 0.235 0.000 1.025 73 V HN 0.477 nan 8.190 nan 0.000 0.432 74 T N 5.228 119.871 114.554 0.148 0.000 2.841 74 T HA 0.750 5.101 4.350 0.002 0.000 0.283 74 T C -0.562 174.214 174.700 0.127 0.000 1.000 74 T CA -0.168 61.993 62.100 0.102 0.000 0.977 74 T CB 1.168 70.084 68.868 0.080 0.000 0.979 74 T HN 0.709 nan 8.240 nan 0.000 0.446 75 I N 2.903 123.501 120.570 0.047 0.000 2.498 75 I HA 0.368 4.540 4.170 0.002 0.000 0.290 75 I C -0.141 175.984 176.117 0.013 0.000 1.032 75 I CA -0.839 60.476 61.300 0.024 0.000 1.073 75 I CB 2.026 39.900 38.000 -0.211 0.000 1.251 75 I HN 0.542 nan 8.210 nan 0.000 0.426 76 N N 3.928 122.680 118.700 0.087 0.000 2.469 76 N HA 0.093 4.834 4.740 0.002 0.000 0.239 76 N C 1.193 176.792 175.510 0.148 0.000 1.053 76 N CA -0.218 52.892 53.050 0.100 0.000 0.937 76 N CB 1.029 39.583 38.487 0.111 0.000 1.163 76 N HN 0.706 nan 8.380 nan 0.000 0.509 77 T N -1.882 112.739 114.554 0.112 0.000 2.849 77 T HA -0.220 4.132 4.350 0.002 0.000 0.270 77 T C 1.893 176.785 174.700 0.320 0.000 1.066 77 T CA 1.307 63.544 62.100 0.229 0.000 1.130 77 T CB -0.234 68.723 68.868 0.147 0.000 0.864 77 T HN 0.369 nan 8.240 nan 0.000 0.481 78 T N 2.142 116.821 114.554 0.208 0.000 2.977 78 T HA -0.071 4.280 4.350 0.002 0.000 0.271 78 T C 1.847 176.651 174.700 0.173 0.000 1.105 78 T CA 1.376 63.578 62.100 0.169 0.000 1.116 78 T CB -0.813 68.127 68.868 0.120 0.000 0.878 78 T HN 0.730 nan 8.240 nan 0.000 0.509 79 S N 0.462 116.297 115.700 0.226 0.000 2.701 79 S HA 0.181 4.653 4.470 0.002 0.000 0.220 79 S C 0.690 175.398 174.600 0.180 0.000 0.954 79 S CA -0.393 57.929 58.200 0.203 0.000 0.936 79 S CB -0.580 62.755 63.200 0.225 0.000 0.777 79 S HN 0.303 nan 8.310 nan 0.000 0.518 80 V N 2.104 122.102 119.914 0.141 0.000 2.901 80 V HA 0.273 4.394 4.120 0.002 0.000 0.307 80 V C -0.476 175.571 176.094 -0.079 0.000 1.084 80 V CA 0.538 62.732 62.300 -0.177 0.000 1.184 80 V CB 1.047 32.751 31.823 -0.198 0.000 0.941 80 V HN 0.607 nan 8.190 nan 0.000 0.493 81 D N 2.765 123.090 120.400 -0.125 0.000 2.764 81 D HA 0.321 4.962 4.640 0.002 0.000 0.227 81 D C 0.125 176.365 176.300 -0.100 0.000 1.347 81 D CA 0.228 54.191 54.000 -0.062 0.000 0.953 81 D CB 1.928 42.712 40.800 -0.026 0.000 1.476 81 D HN 0.675 nan 8.370 nan 0.000 0.585 82 T N 0.710 115.233 114.554 -0.052 0.000 3.145 82 T HA 0.210 4.562 4.350 0.002 0.000 0.281 82 T C 0.683 175.380 174.700 -0.004 0.000 1.003 82 T CA -0.263 61.799 62.100 -0.063 0.000 0.901 82 T CB -0.321 68.524 68.868 -0.039 0.000 1.112 82 T HN 0.365 nan 8.240 nan 0.000 0.535 83 N N 1.933 120.639 118.700 0.009 0.000 2.783 83 N HA -0.219 4.522 4.740 0.002 0.000 0.247 83 N C -0.861 174.701 175.510 0.087 0.000 1.089 83 N CA 0.775 53.840 53.050 0.026 0.000 0.690 83 N CB -2.012 36.480 38.487 0.009 0.000 0.991 83 N HN 0.837 nan 8.380 nan 0.000 0.552 84 H N -1.138 117.921 119.070 -0.018 0.000 3.289 84 H HA 0.472 5.029 4.556 0.002 0.000 0.330 84 H C 0.956 176.285 175.328 0.002 0.000 1.187 84 H CA 0.275 56.316 56.048 -0.011 0.000 1.601 84 H CB 0.584 30.336 29.762 -0.017 0.000 1.997 84 H HN 0.179 nan 8.280 nan 0.000 0.489 85 A N 3.708 126.471 122.820 -0.094 0.000 1.896 85 A HA -0.237 4.084 4.320 0.002 0.000 0.220 85 A C 2.119 179.745 177.584 0.071 0.000 1.206 85 A CA 1.918 53.942 52.037 -0.022 0.000 0.647 85 A CB -0.107 18.849 19.000 -0.073 0.000 0.828 85 A HN 0.672 nan 8.150 nan 0.000 0.455 86 E N -0.759 119.505 120.200 0.106 0.000 2.051 86 E HA -0.194 4.157 4.350 0.002 0.000 0.192 86 E C 2.215 178.971 176.600 0.259 0.000 0.991 86 E CA 1.393 57.913 56.400 0.200 0.000 0.799 86 E CB -0.389 29.468 29.700 0.260 0.000 0.748 86 E HN 0.692 nan 8.360 nan 0.000 0.449 87 R N 0.676 121.408 120.500 0.387 0.000 2.096 87 R HA -0.142 4.199 4.340 0.002 0.000 0.235 87 R C 1.548 177.937 176.300 0.148 0.000 1.127 87 R CA 1.733 57.937 56.100 0.174 0.000 0.968 87 R CB 0.027 30.318 30.300 -0.015 0.000 0.861 87 R HN 0.028 nan 8.270 nan 0.000 0.440 88 D N 0.302 120.787 120.400 0.143 0.000 2.149 88 D HA -0.157 4.484 4.640 0.002 0.000 0.201 88 D C 1.573 177.946 176.300 0.122 0.000 0.972 88 D CA 1.017 55.074 54.000 0.095 0.000 0.835 88 D CB -0.116 40.727 40.800 0.072 0.000 0.966 88 D HN 0.286 nan 8.370 nan 0.000 0.476 89 K N 0.109 120.593 120.400 0.141 0.000 2.147 89 K HA -0.165 4.156 4.320 0.002 0.000 0.205 89 K C 1.966 178.699 176.600 0.222 0.000 1.049 89 K CA 1.015 57.388 56.287 0.144 0.000 0.936 89 K CB -0.050 32.517 32.500 0.110 0.000 0.722 89 K HN 0.302 nan 8.250 nan 0.000 0.446 90 H N -0.166 118.978 119.070 0.123 0.000 2.403 90 H HA 0.019 4.577 4.556 0.003 0.000 0.298 90 H C 2.036 177.527 175.328 0.273 0.000 1.059 90 H CA 0.760 56.923 56.048 0.193 0.000 1.363 90 H CB 0.270 30.146 29.762 0.190 0.000 1.410 90 H HN 0.141 nan 8.280 nan 0.000 0.528 91 L N 0.150 121.471 121.223 0.163 0.000 2.141 91 L HA -0.117 4.224 4.340 0.002 0.000 0.209 91 L C 2.475 179.450 176.870 0.175 0.000 1.094 91 L CA 0.895 55.754 54.840 0.030 0.000 0.763 91 L CB -0.139 41.867 42.059 -0.088 0.000 0.908 91 L HN 0.240 nan 8.230 nan 0.000 0.437 92 R N -0.146 120.461 120.500 0.177 0.000 2.153 92 R HA -0.018 4.323 4.340 0.002 0.000 0.218 92 R C 1.379 177.788 176.300 0.181 0.000 1.072 92 R CA 0.529 56.731 56.100 0.171 0.000 0.990 92 R CB -0.156 30.229 30.300 0.141 0.000 0.889 92 R HN 0.386 nan 8.270 nan 0.000 0.452 93 S N 0.265 116.098 115.700 0.220 0.000 2.587 93 S HA 0.085 4.557 4.470 0.002 0.000 0.260 93 S C 1.315 176.008 174.600 0.154 0.000 1.353 93 S CA -0.074 58.244 58.200 0.197 0.000 0.995 93 S CB 1.309 64.672 63.200 0.271 0.000 0.912 93 S HN 0.239 nan 8.310 nan 0.000 0.568 94 A N 0.449 123.329 122.820 0.101 0.000 2.225 94 A HA -0.031 4.291 4.320 0.002 0.000 0.215 94 A C 1.555 179.136 177.584 -0.005 0.000 1.164 94 A CA 1.278 53.352 52.037 0.062 0.000 0.710 94 A CB -0.763 18.262 19.000 0.042 0.000 0.780 94 A HN 0.853 nan 8.150 nan 0.000 0.473 95 D N -1.772 118.588 120.400 -0.065 0.000 2.317 95 D HA 0.096 4.738 4.640 0.002 0.000 0.211 95 D C 0.773 176.660 176.300 -0.689 0.000 0.966 95 D CA 0.899 54.676 54.000 -0.373 0.000 0.876 95 D CB 0.041 40.573 40.800 -0.446 0.000 0.927 95 D HN 0.569 nan 8.370 nan 0.000 0.519 96 F N -1.023 118.911 119.950 -0.027 0.000 1.981 96 F HA 0.234 4.762 4.527 0.002 0.000 0.215 96 F C 1.916 177.728 175.800 0.021 0.000 1.260 96 F CA -0.521 57.458 58.000 -0.034 0.000 1.284 96 F CB 0.082 39.024 39.000 -0.096 0.000 1.898 96 F HN -0.337 nan 8.300 nan 0.000 0.175 97 L N 0.151 121.544 121.223 0.282 0.000 2.179 97 L HA -0.012 4.330 4.340 0.002 0.000 0.208 97 L C 0.348 177.344 176.870 0.211 0.000 1.096 97 L CA 1.009 55.969 54.840 0.200 0.000 0.779 97 L CB -0.574 41.601 42.059 0.194 0.000 0.922 97 L HN 0.529 nan 8.230 nan 0.000 0.443 98 N N 0.346 119.166 118.700 0.199 0.000 2.696 98 N HA -0.210 4.532 4.740 0.002 0.000 0.256 98 N C 1.021 176.635 175.510 0.173 0.000 1.031 98 N CA 0.216 53.373 53.050 0.178 0.000 0.730 98 N CB -0.133 38.485 38.487 0.217 0.000 0.894 98 N HN 0.479 nan 8.380 nan 0.000 0.544 99 T N -3.145 111.500 114.554 0.151 0.000 2.929 99 T HA -0.013 4.339 4.350 0.002 0.000 0.271 99 T C 1.836 176.580 174.700 0.073 0.000 1.085 99 T CA 1.038 63.217 62.100 0.132 0.000 1.125 99 T CB -0.094 68.855 68.868 0.135 0.000 0.874 99 T HN 0.475 nan 8.240 nan 0.000 0.494 100 A N 1.624 124.470 122.820 0.044 0.000 1.930 100 A HA 0.050 4.371 4.320 0.002 0.000 0.217 100 A C 2.393 179.938 177.584 -0.066 0.000 1.175 100 A CA 1.629 53.667 52.037 0.002 0.000 0.627 100 A CB -0.536 18.467 19.000 0.006 0.000 0.815 100 A HN 0.562 nan 8.150 nan 0.000 0.443 101 K N -2.029 118.285 120.400 -0.143 0.000 2.128 101 K HA 0.035 4.357 4.320 0.002 0.000 0.202 101 K C -0.584 175.684 176.600 -0.554 0.000 1.050 101 K CA 0.514 56.562 56.287 -0.399 0.000 0.966 101 K CB 0.064 32.219 32.500 -0.575 0.000 0.759 101 K HN 0.498 nan 8.250 nan 0.000 0.454 102 Y N 1.287 121.611 120.300 0.039 0.000 2.919 102 Y HA 0.256 4.809 4.550 0.005 0.000 0.341 102 Y C -1.962 173.961 175.900 0.038 0.000 1.045 102 Y CA -2.187 55.934 58.100 0.036 0.000 1.218 102 Y CB 1.461 39.943 38.460 0.036 0.000 1.137 102 Y HN 0.152 nan 8.280 nan 0.000 0.577 103 P HA -0.094 nan 4.420 nan 0.000 0.239 103 P C -0.455 176.904 177.300 0.099 0.000 1.184 103 P CA 0.892 64.052 63.100 0.100 0.000 0.760 103 P CB 0.591 32.331 31.700 0.066 0.000 0.884 104 Q N -0.770 119.095 119.800 0.110 0.000 2.345 104 Q HA 0.673 5.015 4.340 0.002 0.000 0.275 104 Q C -1.202 174.815 176.000 0.027 0.000 1.063 104 Q CA -0.760 55.080 55.803 0.061 0.000 0.819 104 Q CB 2.665 31.439 28.738 0.059 0.000 1.356 104 Q HN -0.073 nan 8.270 nan 0.000 0.418 105 A N 1.200 123.991 122.820 -0.048 0.000 2.325 105 A HA 0.900 5.222 4.320 0.002 0.000 0.333 105 A C -0.731 176.822 177.584 -0.052 0.000 1.155 105 A CA -0.416 51.561 52.037 -0.100 0.000 0.814 105 A CB 1.921 20.773 19.000 -0.246 0.000 1.206 105 A HN 0.489 nan 8.150 nan 0.000 0.482 106 T N 0.747 115.291 114.554 -0.017 0.000 2.933 106 T HA 0.569 4.920 4.350 0.002 0.000 0.305 106 T C -1.972 172.788 174.700 0.100 0.000 1.092 106 T CA -0.154 61.968 62.100 0.036 0.000 1.008 106 T CB 0.640 69.525 68.868 0.028 0.000 1.102 106 T HN 0.666 nan 8.240 nan 0.000 0.469 107 F N 3.004 122.927 119.950 -0.044 0.000 2.536 107 F HA 0.642 5.170 4.527 0.002 0.000 0.322 107 F C -0.604 175.190 175.800 -0.010 0.000 1.144 107 F CA -0.320 57.657 58.000 -0.039 0.000 0.924 107 F CB 1.825 40.784 39.000 -0.067 0.000 1.181 107 F HN 0.412 nan 8.300 nan 0.000 0.438 108 T N 4.479 118.624 114.554 -0.683 0.000 2.847 108 T HA 0.351 4.703 4.350 0.002 0.000 0.291 108 T C -0.504 173.776 174.700 -0.700 0.000 0.998 108 T CA -0.738 61.059 62.100 -0.505 0.000 0.967 108 T CB 1.077 69.805 68.868 -0.233 0.000 0.954 108 T HN 0.663 nan 8.240 nan 0.000 0.441 109 S N 2.093 117.461 115.700 -0.554 0.000 2.576 109 S HA 0.293 4.764 4.470 0.002 0.000 0.272 109 S C 1.190 175.671 174.600 -0.199 0.000 1.352 109 S CA 0.115 58.101 58.200 -0.357 0.000 1.021 109 S CB 0.671 63.796 63.200 -0.125 0.000 0.887 109 S HN 0.870 nan 8.310 nan 0.000 0.542 110 T N -2.767 111.711 114.554 -0.126 0.000 2.992 110 T HA 0.358 4.709 4.350 0.002 0.000 0.255 110 T C 0.306 174.986 174.700 -0.033 0.000 0.938 110 T CA 0.166 62.222 62.100 -0.073 0.000 0.895 110 T CB 0.192 69.018 68.868 -0.069 0.000 1.221 110 T HN 0.664 nan 8.240 nan 0.000 0.512 111 S N 0.239 115.927 115.700 -0.019 0.000 2.566 111 S HA 0.681 5.153 4.470 0.002 0.000 0.273 111 S C -1.799 172.813 174.600 0.019 0.000 1.157 111 S CA -0.455 57.747 58.200 0.004 0.000 0.938 111 S CB 1.843 65.048 63.200 0.008 0.000 1.087 111 S HN 0.309 nan 8.310 nan 0.000 0.474 112 V N 5.080 125.009 119.914 0.025 0.000 2.686 112 V HA 0.718 4.839 4.120 0.002 0.000 0.306 112 V C -0.858 175.258 176.094 0.037 0.000 1.065 112 V CA -0.837 61.484 62.300 0.034 0.000 0.894 112 V CB 1.942 33.788 31.823 0.040 0.000 1.004 112 V HN 0.911 nan 8.190 nan 0.000 0.424 113 K N 2.622 123.046 120.400 0.039 0.000 2.525 113 K HA 0.606 4.928 4.320 0.002 0.000 0.254 113 K C -1.026 175.601 176.600 0.045 0.000 0.934 113 K CA -0.999 55.311 56.287 0.039 0.000 0.802 113 K CB 2.649 35.168 32.500 0.031 0.000 1.295 113 K HN 0.502 nan 8.250 nan 0.000 0.433 114 K N 2.164 122.594 120.400 0.051 0.000 2.412 114 K HA -0.025 4.297 4.320 0.002 0.000 0.281 114 K C -0.889 175.738 176.600 0.045 0.000 1.027 114 K CA 0.075 56.397 56.287 0.058 0.000 0.989 114 K CB 0.607 33.144 32.500 0.062 0.000 0.935 114 K HN 0.753 nan 8.250 nan 0.000 0.475 115 D N 4.016 124.443 120.400 0.045 0.000 2.441 115 D HA 0.202 4.844 4.640 0.002 0.000 0.287 115 D C 0.386 176.707 176.300 0.035 0.000 1.198 115 D CA 0.538 54.559 54.000 0.035 0.000 0.894 115 D CB 0.385 41.203 40.800 0.030 0.000 1.070 115 D HN 0.933 nan 8.370 nan 0.000 0.499 116 G N 3.500 112.322 108.800 0.036 0.000 2.536 116 G HA2 -0.306 3.656 3.960 0.002 0.000 0.277 116 G HA3 -0.306 3.656 3.960 0.002 0.000 0.277 116 G C 0.513 175.439 174.900 0.043 0.000 1.155 116 G CA 0.097 45.217 45.100 0.034 0.000 0.960 116 G HN 0.459 nan 8.290 nan 0.000 0.544 117 D N 2.770 123.193 120.400 0.039 0.000 2.370 117 D HA 0.477 5.119 4.640 0.002 0.000 0.230 117 D C 0.694 177.026 176.300 0.055 0.000 1.143 117 D CA 0.581 54.609 54.000 0.047 0.000 0.834 117 D CB 0.271 41.091 40.800 0.033 0.000 0.944 117 D HN 0.466 nan 8.370 nan 0.000 0.504 118 E N -1.121 119.113 120.200 0.057 0.000 2.459 118 E HA 0.568 4.919 4.350 0.002 0.000 0.275 118 E C -0.846 175.795 176.600 0.067 0.000 0.987 118 E CA -0.737 55.699 56.400 0.060 0.000 0.828 118 E CB 1.967 31.689 29.700 0.037 0.000 1.428 118 E HN -0.115 nan 8.360 nan 0.000 0.457 119 L N 1.071 122.327 121.223 0.056 0.000 2.365 119 L HA 0.512 4.853 4.340 0.002 0.000 0.273 119 L C -1.134 175.748 176.870 0.021 0.000 1.000 119 L CA -0.985 53.882 54.840 0.045 0.000 0.819 119 L CB 1.705 43.785 42.059 0.035 0.000 1.284 119 L HN 0.364 nan 8.230 nan 0.000 0.418 120 D N 4.245 124.661 120.400 0.027 0.000 2.412 120 D HA 0.423 5.065 4.640 0.002 0.000 0.224 120 D C -0.258 176.062 176.300 0.034 0.000 1.093 120 D CA 0.011 54.026 54.000 0.025 0.000 0.850 120 D CB 1.666 42.483 40.800 0.028 0.000 1.046 120 D HN 0.251 nan 8.370 nan 0.000 0.507 121 I N 1.956 122.550 120.570 0.040 0.000 2.297 121 I HA 0.139 4.310 4.170 0.002 0.000 0.291 121 I C 0.540 176.741 176.117 0.140 0.000 1.033 121 I CA -0.221 61.127 61.300 0.081 0.000 1.253 121 I CB 1.070 39.125 38.000 0.093 0.000 1.396 121 I HN -0.026 nan 8.210 nan 0.000 0.476 122 T N 4.772 119.389 114.554 0.105 0.000 2.837 122 T HA 0.715 5.066 4.350 0.002 0.000 0.285 122 T C 0.255 174.993 174.700 0.063 0.000 0.984 122 T CA -0.536 61.627 62.100 0.105 0.000 1.049 122 T CB 1.645 70.544 68.868 0.052 0.000 0.947 122 T HN 0.879 nan 8.240 nan 0.000 0.472 123 G N 1.471 110.313 108.800 0.070 0.000 2.623 123 G HA2 0.498 4.460 3.960 0.002 0.000 0.290 123 G HA3 0.498 4.460 3.960 0.002 0.000 0.290 123 G C -2.004 172.817 174.900 -0.132 0.000 1.437 123 G CA -0.783 44.167 45.100 -0.250 0.000 0.798 123 G HN 0.485 nan 8.290 nan 0.000 0.488 124 D N 0.797 121.042 120.400 -0.258 0.000 2.280 124 D HA 0.334 4.975 4.640 0.002 0.000 0.243 124 D C -0.207 176.105 176.300 0.021 0.000 1.129 124 D CA 0.029 53.990 54.000 -0.064 0.000 0.848 124 D CB 2.105 42.861 40.800 -0.075 0.000 1.107 124 D HN 0.229 nan 8.370 nan 0.000 0.471 125 L N 2.256 123.613 121.223 0.223 0.000 2.296 125 L HA 0.330 4.671 4.340 0.002 0.000 0.286 125 L C -0.553 176.455 176.870 0.230 0.000 1.023 125 L CA -0.310 54.679 54.840 0.249 0.000 0.812 125 L CB 1.236 43.398 42.059 0.172 0.000 1.223 125 L HN 0.204 nan 8.230 nan 0.000 0.421 126 T N 6.533 121.150 114.554 0.105 0.000 2.821 126 T HA 0.451 4.803 4.350 0.002 0.000 0.307 126 T C -0.464 174.234 174.700 -0.003 0.000 1.034 126 T CA -0.207 61.941 62.100 0.079 0.000 0.953 126 T CB 0.738 69.623 68.868 0.030 0.000 0.968 126 T HN 0.408 nan 8.240 nan 0.000 0.462 127 L N 3.939 125.179 121.223 0.029 0.000 2.431 127 L HA 0.486 4.828 4.340 0.002 0.000 0.266 127 L C 0.013 176.833 176.870 -0.084 0.000 0.978 127 L CA -0.686 54.095 54.840 -0.099 0.000 0.822 127 L CB 1.700 43.561 42.059 -0.330 0.000 1.310 127 L HN 0.685 nan 8.230 nan 0.000 0.409 128 N N 3.018 121.597 118.700 -0.201 0.000 2.716 128 N HA -0.210 4.532 4.740 0.002 0.000 0.250 128 N C 0.765 175.763 175.510 -0.853 0.000 1.033 128 N CA 1.624 54.458 53.050 -0.360 0.000 0.727 128 N CB -0.800 37.655 38.487 -0.053 0.000 0.950 128 N HN 1.136 nan 8.380 nan 0.000 0.541 129 G N -2.635 105.458 108.800 -1.180 0.000 2.212 129 G HA2 -0.247 3.715 3.960 0.002 0.000 0.266 129 G HA3 -0.247 3.715 3.960 0.002 0.000 0.266 129 G C 0.243 174.971 174.900 -0.287 0.000 0.978 129 G CA 0.977 45.535 45.100 -0.902 0.000 0.632 129 G HN 1.539 nan 8.290 nan 0.000 0.537 130 V N 0.399 120.221 119.914 -0.153 0.000 2.513 130 V HA 0.850 4.972 4.120 0.002 0.000 0.299 130 V C -0.040 176.076 176.094 0.037 0.000 1.035 130 V CA 0.274 62.532 62.300 -0.069 0.000 0.889 130 V CB 2.049 33.792 31.823 -0.134 0.000 0.988 130 V HN 0.368 nan 8.190 nan 0.000 0.440 131 T N 7.385 121.935 114.554 -0.007 0.000 2.743 131 T HA 0.527 4.878 4.350 0.002 0.000 0.292 131 T C -0.436 174.257 174.700 -0.010 0.000 0.972 131 T CA -0.391 61.740 62.100 0.051 0.000 0.967 131 T CB 0.481 69.359 68.868 0.018 0.000 0.926 131 T HN 0.782 nan 8.240 nan 0.000 0.459 132 K N 3.611 124.057 120.400 0.076 0.000 2.502 132 K HA 0.441 4.763 4.320 0.002 0.000 0.257 132 K C -2.873 173.823 176.600 0.160 0.000 0.938 132 K CA -2.288 53.987 56.287 -0.021 0.000 0.819 132 K CB 2.755 35.032 32.500 -0.370 0.000 1.333 132 K HN 0.264 nan 8.250 nan 0.000 0.434 133 P HA 0.082 nan 4.420 nan 0.000 0.276 133 P C -0.658 176.751 177.300 0.181 0.000 1.230 133 P CA -0.371 62.804 63.100 0.124 0.000 0.776 133 P CB 0.958 32.693 31.700 0.058 0.000 0.888 134 V N 0.605 120.662 119.914 0.237 0.000 2.789 134 V HA 0.717 4.838 4.120 0.002 0.000 0.311 134 V C -0.492 175.716 176.094 0.190 0.000 1.073 134 V CA -0.692 61.727 62.300 0.199 0.000 0.921 134 V CB 1.902 33.824 31.823 0.166 0.000 1.009 134 V HN 0.580 nan 8.190 nan 0.000 0.426 135 T N 4.149 118.766 114.554 0.105 0.000 2.794 135 T HA 0.770 5.122 4.350 0.002 0.000 0.280 135 T C -0.354 174.359 174.700 0.021 0.000 0.987 135 T CA -0.532 61.618 62.100 0.083 0.000 0.993 135 T CB 1.254 70.158 68.868 0.059 0.000 0.939 135 T HN 0.739 nan 8.240 nan 0.000 0.449 136 L N 2.069 123.296 121.223 0.006 0.000 2.331 136 L HA 0.567 4.909 4.340 0.002 0.000 0.275 136 L C 0.369 177.220 176.870 -0.031 0.000 1.022 136 L CA -0.927 53.877 54.840 -0.061 0.000 0.812 136 L CB 1.864 43.834 42.059 -0.148 0.000 1.257 136 L HN 0.723 nan 8.230 nan 0.000 0.435 137 E N 1.810 121.987 120.200 -0.039 0.000 2.114 137 E HA 0.601 4.953 4.350 0.002 0.000 0.266 137 E C -1.181 175.401 176.600 -0.030 0.000 0.896 137 E CA -0.487 55.901 56.400 -0.021 0.000 0.750 137 E CB 1.556 31.248 29.700 -0.013 0.000 1.121 137 E HN 0.686 nan 8.360 nan 0.000 0.413 138 A N 4.718 127.522 122.820 -0.026 0.000 2.322 138 A HA 0.702 5.023 4.320 0.002 0.000 0.327 138 A C -0.842 176.768 177.584 0.044 0.000 1.134 138 A CA -0.689 51.337 52.037 -0.018 0.000 0.831 138 A CB 1.384 20.324 19.000 -0.100 0.000 1.288 138 A HN 0.577 nan 8.150 nan 0.000 0.472 139 K N 0.891 121.349 120.400 0.097 0.000 2.550 139 K HA 0.410 4.732 4.320 0.002 0.000 0.252 139 K C -1.694 174.939 176.600 0.054 0.000 0.943 139 K CA -0.688 55.652 56.287 0.088 0.000 0.806 139 K CB 1.531 34.045 32.500 0.024 0.000 1.289 139 K HN 0.673 nan 8.250 nan 0.000 0.435 140 L N 5.923 127.120 121.223 -0.045 0.000 2.513 140 L HA 0.167 4.509 4.340 0.002 0.000 0.272 140 L C 0.320 176.997 176.870 -0.322 0.000 1.187 140 L CA 0.709 55.258 54.840 -0.486 0.000 0.895 140 L CB 0.325 42.169 42.059 -0.358 0.000 1.147 140 L HN 0.811 nan 8.230 nan 0.000 0.483 141 I N 3.817 124.147 120.570 -0.399 0.000 2.731 141 I HA 0.352 4.523 4.170 0.002 0.000 0.260 141 I C 1.095 177.095 176.117 -0.194 0.000 1.138 141 I CA 0.576 61.746 61.300 -0.217 0.000 1.461 141 I CB -0.129 37.772 38.000 -0.166 0.000 1.128 141 I HN 0.797 nan 8.210 nan 0.000 0.438 142 G N 0.900 109.541 108.800 -0.266 0.000 2.377 142 G HA2 0.483 4.445 3.960 0.002 0.000 0.297 142 G HA3 0.483 4.445 3.960 0.002 0.000 0.297 142 G C -1.835 172.967 174.900 -0.164 0.000 1.547 142 G CA -0.599 44.402 45.100 -0.165 0.000 0.833 142 G HN 0.142 nan 8.290 nan 0.000 0.583 143 Q N -0.416 119.347 119.800 -0.062 0.000 2.462 143 Q HA 0.848 5.190 4.340 0.002 0.000 0.285 143 Q C -0.123 175.903 176.000 0.044 0.000 1.035 143 Q CA -0.659 55.154 55.803 0.017 0.000 0.799 143 Q CB 2.477 31.277 28.738 0.103 0.000 1.452 143 Q HN 2.336 nan 8.270 nan 0.000 0.404 144 G N 0.872 109.716 108.800 0.075 0.000 2.351 144 G HA2 0.166 4.127 3.960 0.002 0.000 0.279 144 G HA3 0.166 4.127 3.960 0.002 0.000 0.279 144 G C -1.774 173.153 174.900 0.044 0.000 1.297 144 G CA -0.720 44.409 45.100 0.049 0.000 0.886 144 G HN 0.584 nan 8.290 nan 0.000 0.493 145 D N 0.412 120.816 120.400 0.007 0.000 2.344 145 D HA 0.520 5.162 4.640 0.002 0.000 0.244 145 D C -0.351 175.915 176.300 -0.057 0.000 1.134 145 D CA 0.115 54.108 54.000 -0.012 0.000 0.930 145 D CB 1.182 41.965 40.800 -0.029 0.000 1.175 145 D HN 0.254 nan 8.370 nan 0.000 0.437 146 D N -0.207 120.158 120.400 -0.058 0.000 2.225 146 D HA 0.241 4.882 4.640 0.002 0.000 0.249 146 D C -1.709 174.371 176.300 -0.367 0.000 1.052 146 D CA -1.906 52.006 54.000 -0.146 0.000 0.909 146 D CB 1.454 42.308 40.800 0.090 0.000 1.186 146 D HN -0.015 nan 8.370 nan 0.000 0.431 147 P HA 0.083 nan 4.420 nan 0.000 0.242 147 P C 0.321 177.126 177.300 -0.826 0.000 1.197 147 P CA 0.477 63.045 63.100 -0.887 0.000 0.765 147 P CB 0.220 31.177 31.700 -1.238 0.000 0.936 148 W N -1.705 119.597 121.300 0.004 0.000 2.862 148 W HA 0.485 5.146 4.660 0.003 0.000 0.376 148 W C 0.764 177.286 176.519 0.005 0.000 1.028 148 W CA 0.232 57.580 57.345 0.005 0.000 1.757 148 W CB -0.362 29.103 29.460 0.008 0.000 1.128 148 W HN 0.085 nan 8.180 nan 0.000 0.566 149 G N 0.734 109.591 108.800 0.096 0.000 2.144 149 G HA2 -0.152 3.810 3.960 0.002 0.000 0.218 149 G HA3 -0.152 3.810 3.960 0.002 0.000 0.218 149 G C 0.336 175.285 174.900 0.081 0.000 0.988 149 G CA -0.199 44.946 45.100 0.075 0.000 0.659 149 G HN 0.444 nan 8.290 nan 0.000 0.522 150 G N -0.879 107.989 108.800 0.112 0.000 2.932 150 G HA2 0.725 4.686 3.960 0.002 0.000 0.283 150 G HA3 0.725 4.686 3.960 0.002 0.000 0.283 150 G C -0.799 174.150 174.900 0.082 0.000 1.336 150 G CA -0.761 44.397 45.100 0.097 0.000 1.056 150 G HN 0.296 nan 8.290 nan 0.000 0.522 151 K N -0.295 120.154 120.400 0.081 0.000 2.259 151 K HA 0.702 5.023 4.320 0.002 0.000 0.252 151 K C -0.165 176.548 176.600 0.189 0.000 0.936 151 K CA -0.412 55.938 56.287 0.106 0.000 0.810 151 K CB 2.410 34.957 32.500 0.078 0.000 1.143 151 K HN 0.462 nan 8.250 nan 0.000 0.427 152 R N 0.596 121.235 120.500 0.233 0.000 2.836 152 R HA 0.881 5.222 4.340 0.002 0.000 0.269 152 R C -1.468 175.001 176.300 0.281 0.000 1.010 152 R CA -1.372 54.910 56.100 0.304 0.000 0.930 152 R CB 2.290 32.710 30.300 0.200 0.000 1.218 152 R HN 0.633 nan 8.270 nan 0.000 0.473 153 A N 0.484 123.430 122.820 0.210 0.000 2.456 153 A HA 0.668 4.989 4.320 0.002 0.000 0.288 153 A C -0.967 176.572 177.584 -0.075 0.000 1.042 153 A CA -0.526 51.491 52.037 -0.033 0.000 0.738 153 A CB 1.792 20.719 19.000 -0.122 0.000 1.266 153 A HN 0.750 nan 8.150 nan 0.000 0.407 154 G N 0.546 109.168 108.800 -0.298 0.000 2.453 154 G HA2 0.772 4.734 3.960 0.002 0.000 0.323 154 G HA3 0.772 4.734 3.960 0.002 0.000 0.323 154 G C -1.168 173.369 174.900 -0.605 0.000 1.198 154 G CA -0.566 44.409 45.100 -0.209 0.000 0.959 154 G HN 0.457 nan 8.290 nan 0.000 0.482 155 F N -0.732 119.101 119.950 -0.194 0.000 2.613 155 F HA 0.504 5.033 4.527 0.002 0.000 0.314 155 F C 0.111 175.831 175.800 -0.132 0.000 1.075 155 F CA -0.958 56.908 58.000 -0.223 0.000 0.945 155 F CB 2.452 41.231 39.000 -0.369 0.000 1.310 155 F HN 0.636 nan 8.300 nan 0.000 0.467 156 E N 1.135 121.383 120.200 0.079 0.000 2.227 156 E HA 0.901 5.253 4.350 0.002 0.000 0.268 156 E C -1.575 175.031 176.600 0.011 0.000 0.907 156 E CA -1.232 55.186 56.400 0.030 0.000 0.786 156 E CB 2.496 32.196 29.700 0.000 0.000 1.191 156 E HN 0.738 nan 8.360 nan 0.000 0.411 157 A N 2.402 125.209 122.820 -0.022 0.000 2.587 157 A HA 0.622 4.943 4.320 0.002 0.000 0.293 157 A C -1.193 176.353 177.584 -0.063 0.000 1.087 157 A CA -0.784 51.220 52.037 -0.055 0.000 0.692 157 A CB 1.872 20.810 19.000 -0.103 0.000 1.291 157 A HN 0.713 nan 8.150 nan 0.000 0.407 158 E N -0.731 119.428 120.200 -0.069 0.000 2.393 158 E HA 0.690 5.041 4.350 0.002 0.000 0.273 158 E C -0.322 176.232 176.600 -0.077 0.000 0.918 158 E CA -0.694 55.666 56.400 -0.067 0.000 0.773 158 E CB 2.745 32.414 29.700 -0.050 0.000 1.275 158 E HN 1.230 nan 8.360 nan 0.000 0.451 159 G N 1.038 109.794 108.800 -0.073 0.000 2.451 159 G HA2 0.455 4.417 3.960 0.002 0.000 0.292 159 G HA3 0.455 4.417 3.960 0.002 0.000 0.292 159 G C -1.678 173.193 174.900 -0.049 0.000 1.427 159 G CA -0.724 44.334 45.100 -0.069 0.000 0.792 159 G HN 0.243 nan 8.290 nan 0.000 0.498 160 K N -0.420 119.962 120.400 -0.030 0.000 2.469 160 K HA 0.641 4.963 4.320 0.002 0.000 0.254 160 K C -1.245 175.355 176.600 0.001 0.000 0.939 160 K CA -0.731 55.553 56.287 -0.006 0.000 0.812 160 K CB 2.945 35.457 32.500 0.020 0.000 1.301 160 K HN 0.367 nan 8.250 nan 0.000 0.433 161 I N 2.093 122.662 120.570 -0.002 0.000 2.436 161 I HA 0.240 4.411 4.170 0.002 0.000 0.289 161 I C -0.269 175.897 176.117 0.081 0.000 1.010 161 I CA -0.934 60.377 61.300 0.018 0.000 1.098 161 I CB 1.694 39.610 38.000 -0.140 0.000 1.266 161 I HN 0.222 nan 8.210 nan 0.000 0.434 162 K N 6.599 127.097 120.400 0.165 0.000 2.310 162 K HA 0.282 4.603 4.320 0.002 0.000 0.290 162 K C 0.955 177.665 176.600 0.184 0.000 1.077 162 K CA -0.132 56.236 56.287 0.134 0.000 0.922 162 K CB 1.030 33.594 32.500 0.106 0.000 1.057 162 K HN 0.646 nan 8.250 nan 0.000 0.479 163 L N 3.000 124.297 121.223 0.122 0.000 2.051 163 L HA -0.300 4.041 4.340 0.002 0.000 0.214 163 L C 1.875 178.824 176.870 0.132 0.000 1.076 163 L CA 1.593 56.510 54.840 0.128 0.000 0.758 163 L CB -0.337 41.779 42.059 0.096 0.000 0.890 163 L HN 0.476 nan 8.230 nan 0.000 0.433 164 K N -0.047 120.400 120.400 0.079 0.000 2.147 164 K HA -0.155 4.167 4.320 0.002 0.000 0.205 164 K C 1.626 178.225 176.600 -0.001 0.000 1.049 164 K CA 1.169 57.477 56.287 0.034 0.000 0.936 164 K CB -0.304 32.203 32.500 0.010 0.000 0.722 164 K HN 0.211 nan 8.250 nan 0.000 0.446 165 D N -0.717 119.677 120.400 -0.011 0.000 2.218 165 D HA -0.131 4.511 4.640 0.002 0.000 0.204 165 D C 0.316 176.358 176.300 -0.430 0.000 0.976 165 D CA 1.046 54.920 54.000 -0.209 0.000 0.853 165 D CB 0.015 40.667 40.800 -0.245 0.000 0.939 165 D HN 0.183 nan 8.370 nan 0.000 0.481 166 F N 0.298 120.227 119.950 -0.034 0.000 2.837 166 F HA 0.240 4.769 4.527 0.002 0.000 0.298 166 F C 0.472 176.239 175.800 -0.055 0.000 1.161 166 F CA -0.513 57.455 58.000 -0.054 0.000 1.353 166 F CB -0.258 38.706 39.000 -0.060 0.000 0.951 166 F HN -0.247 nan 8.300 nan 0.000 0.508 167 N N 1.038 119.757 118.700 0.032 0.000 2.725 167 N HA -0.224 4.518 4.740 0.002 0.000 0.249 167 N C -0.350 175.181 175.510 0.034 0.000 1.103 167 N CA 0.668 53.727 53.050 0.016 0.000 0.707 167 N CB -1.425 37.060 38.487 -0.003 0.000 1.043 167 N HN 0.381 nan 8.380 nan 0.000 0.553 168 I N 0.685 121.291 120.570 0.061 0.000 2.316 168 I HA 0.095 4.267 4.170 0.002 0.000 0.286 168 I C 1.241 177.365 176.117 0.012 0.000 1.107 168 I CA -0.469 60.861 61.300 0.051 0.000 1.219 168 I CB 0.859 38.934 38.000 0.126 0.000 1.455 168 I HN -0.228 nan 8.210 nan 0.000 0.498 169 K N 1.914 122.289 120.400 -0.042 0.000 2.057 169 K HA -0.009 4.312 4.320 0.002 0.000 0.206 169 K C 0.679 177.233 176.600 -0.077 0.000 1.050 169 K CA 0.789 57.044 56.287 -0.053 0.000 0.935 169 K CB -0.285 32.180 32.500 -0.058 0.000 0.715 169 K HN 0.393 nan 8.250 nan 0.000 0.439 170 T N 2.543 116.989 114.554 -0.181 0.000 2.704 170 T HA -0.097 4.255 4.350 0.002 0.000 0.271 170 T C -0.079 174.605 174.700 -0.026 0.000 1.000 170 T CA 0.304 62.284 62.100 -0.201 0.000 1.216 170 T CB -0.220 68.286 68.868 -0.602 0.000 0.961 170 T HN 0.132 nan 8.240 nan 0.000 0.515 171 D N 2.293 122.690 120.400 -0.005 0.000 2.345 171 D HA 0.235 4.876 4.640 0.002 0.000 0.247 171 D C 0.676 177.006 176.300 0.050 0.000 1.108 171 D CA -0.260 53.753 54.000 0.023 0.000 0.894 171 D CB 0.585 41.385 40.800 -0.001 0.000 1.203 171 D HN 0.432 nan 8.370 nan 0.000 0.430 172 L N 2.326 123.573 121.223 0.040 0.000 3.069 172 L HA 0.469 4.810 4.340 0.002 0.000 0.271 172 L C 0.748 177.584 176.870 -0.057 0.000 1.201 172 L CA -0.129 54.721 54.840 0.018 0.000 1.015 172 L CB -0.025 42.058 42.059 0.040 0.000 1.371 172 L HN 0.674 nan 8.230 nan 0.000 0.574 173 G N 0.613 109.380 108.800 -0.054 0.000 2.515 173 G HA2 -0.117 3.844 3.960 0.002 0.000 0.686 173 G HA3 -0.117 3.844 3.960 0.002 0.000 0.686 173 G C -2.469 172.387 174.900 -0.073 0.000 1.274 173 G CA -0.463 44.584 45.100 -0.088 0.000 0.874 173 G HN -0.110 nan 8.290 nan 0.000 0.631 174 P HA -0.073 nan 4.420 nan 0.000 0.218 174 P C 1.653 178.916 177.300 -0.062 0.000 1.148 174 P CA 2.295 65.362 63.100 -0.056 0.000 0.822 174 P CB 0.066 31.734 31.700 -0.053 0.000 0.784 175 A N -0.662 122.099 122.820 -0.097 0.000 2.251 175 A HA 0.137 4.459 4.320 0.002 0.000 0.209 175 A C 1.500 179.018 177.584 -0.110 0.000 1.187 175 A CA 0.479 52.449 52.037 -0.113 0.000 0.823 175 A CB -0.461 18.438 19.000 -0.169 0.000 0.846 175 A HN 0.138 nan 8.150 nan 0.000 0.486 176 S N 0.381 116.030 115.700 -0.085 0.000 2.592 176 S HA 0.151 4.622 4.470 0.002 0.000 0.243 176 S C 0.818 175.415 174.600 -0.005 0.000 1.160 176 S CA -0.437 57.733 58.200 -0.052 0.000 1.145 176 S CB 0.256 63.416 63.200 -0.068 0.000 0.909 176 S HN 0.466 nan 8.310 nan 0.000 0.487 177 Q N 1.716 121.518 119.800 0.004 0.000 2.212 177 Q HA 0.064 4.405 4.340 0.002 0.000 0.199 177 Q C 0.642 176.667 176.000 0.042 0.000 0.950 177 Q CA 0.907 56.723 55.803 0.022 0.000 0.863 177 Q CB 0.183 28.931 28.738 0.016 0.000 0.944 177 Q HN 0.786 nan 8.270 nan 0.000 0.465 178 E N -0.552 119.677 120.200 0.049 0.000 2.312 178 E HA 0.565 4.916 4.350 0.002 0.000 0.267 178 E C -1.071 175.574 176.600 0.074 0.000 0.894 178 E CA -0.819 55.617 56.400 0.060 0.000 0.773 178 E CB 2.584 32.321 29.700 0.062 0.000 1.241 178 E HN -0.155 nan 8.360 nan 0.000 0.432 179 V N 1.508 121.454 119.914 0.053 0.000 2.459 179 V HA 0.242 4.364 4.120 0.002 0.000 0.295 179 V C -1.281 174.847 176.094 0.057 0.000 1.029 179 V CA -0.620 61.719 62.300 0.065 0.000 0.874 179 V CB 1.546 33.362 31.823 -0.012 0.000 0.985 179 V HN 0.669 nan 8.190 nan 0.000 0.438 180 D N 6.130 126.578 120.400 0.079 0.000 2.351 180 D HA 0.366 5.008 4.640 0.002 0.000 0.251 180 D C -0.255 176.066 176.300 0.035 0.000 1.137 180 D CA 0.439 54.445 54.000 0.010 0.000 0.879 180 D CB 1.220 41.959 40.800 -0.102 0.000 1.181 180 D HN 0.486 nan 8.370 nan 0.000 0.448 181 L N 3.195 124.417 121.223 -0.003 0.000 2.272 181 L HA 0.446 4.788 4.340 0.002 0.000 0.289 181 L C 0.024 176.882 176.870 -0.020 0.000 1.032 181 L CA -0.587 54.256 54.840 0.005 0.000 0.810 181 L CB 0.895 42.910 42.059 -0.073 0.000 1.205 181 L HN 0.193 nan 8.230 nan 0.000 0.422 182 I N 5.218 125.794 120.570 0.011 0.000 2.388 182 I HA 0.382 4.553 4.170 0.002 0.000 0.281 182 I C -0.269 175.851 176.117 0.005 0.000 1.046 182 I CA -0.064 61.230 61.300 -0.010 0.000 1.187 182 I CB 0.980 38.978 38.000 -0.005 0.000 1.351 182 I HN 0.461 nan 8.210 nan 0.000 0.472 183 I N 4.108 124.668 120.570 -0.018 0.000 2.562 183 I HA 0.495 4.666 4.170 0.002 0.000 0.301 183 I C 0.108 176.252 176.117 0.045 0.000 1.003 183 I CA -0.449 60.849 61.300 -0.003 0.000 1.127 183 I CB 2.077 40.028 38.000 -0.081 0.000 1.304 183 I HN 0.397 nan 8.210 nan 0.000 0.446 184 S N 4.572 120.349 115.700 0.128 0.000 2.689 184 S HA 0.631 5.103 4.470 0.002 0.000 0.274 184 S C -1.155 173.590 174.600 0.241 0.000 1.176 184 S CA -0.580 57.726 58.200 0.178 0.000 1.014 184 S CB 1.106 64.440 63.200 0.223 0.000 1.071 184 S HN 0.489 nan 8.310 nan 0.000 0.478 185 V N 2.108 122.133 119.914 0.184 0.000 2.709 185 V HA 0.772 4.893 4.120 0.002 0.000 0.308 185 V C -0.635 175.607 176.094 0.248 0.000 1.062 185 V CA -0.752 61.683 62.300 0.224 0.000 0.901 185 V CB 1.751 33.693 31.823 0.198 0.000 1.003 185 V HN 0.865 nan 8.190 nan 0.000 0.425 186 E N 2.608 122.979 120.200 0.285 0.000 2.145 186 E HA 0.695 5.046 4.350 0.002 0.000 0.270 186 E C -0.018 176.802 176.600 0.367 0.000 0.906 186 E CA -0.448 56.123 56.400 0.284 0.000 0.761 186 E CB 1.681 31.518 29.700 0.228 0.000 1.116 186 E HN 1.178 nan 8.360 nan 0.000 0.408 187 G N 2.001 111.085 108.800 0.473 0.000 2.410 187 G HA2 0.475 4.436 3.960 0.002 0.000 0.330 187 G HA3 0.475 4.436 3.960 0.002 0.000 0.330 187 G C -0.885 174.242 174.900 0.378 0.000 1.142 187 G CA -0.491 44.830 45.100 0.368 0.000 0.902 187 G HN 0.393 nan 8.290 nan 0.000 0.491 188 V N 1.684 121.754 119.914 0.260 0.000 2.347 188 V HA 0.259 4.380 4.120 0.002 0.000 0.280 188 V C 0.457 176.575 176.094 0.040 0.000 1.021 188 V CA -0.684 61.729 62.300 0.188 0.000 0.847 188 V CB 1.216 33.102 31.823 0.104 0.000 0.990 188 V HN 0.858 nan 8.190 nan 0.000 0.444 189 Q N 3.890 123.635 119.800 -0.090 0.000 2.263 189 Q HA 0.050 4.392 4.340 0.002 0.000 0.289 189 Q C -0.050 175.787 176.000 -0.272 0.000 1.061 189 Q CA 0.167 55.663 55.803 -0.511 0.000 0.927 189 Q CB 0.574 29.056 28.738 -0.426 0.000 1.154 189 Q HN 0.629 nan 8.270 nan 0.000 0.378 190 Q N 2.721 122.340 119.800 -0.300 0.000 2.162 190 Q HA 0.310 4.651 4.340 0.002 0.000 0.197 190 Q C -0.394 175.524 176.000 -0.136 0.000 1.013 190 Q CA -0.395 55.310 55.803 -0.163 0.000 1.040 190 Q CB 0.666 29.324 28.738 -0.134 0.000 1.114 190 Q HN 0.752 nan 8.270 nan 0.000 0.547 191 K N 0.000 120.348 120.400 -0.087 0.000 2.780 191 K HA 0.000 4.321 4.320 0.002 0.000 0.191 191 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 191 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543