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 3prx_1_X DATA FIRST_RESID 40 DATA SEQUENCE LHDIRDLHRY YSSESFEYSN VSGKVENYNG SNVVRFNPKD QNHQLFLLGK DATA SEQUENCE DKEQYKEGLQ GQNVFVVQEL IDPNGRLSTV GGVTKKNNKT SETNTPLFVN DATA SEQUENCE KVNGEDLDAS IDSFLIQKEE ISLKELDFKI RQQLVNNYGL YKGTSKYGKI DATA SEQUENCE IINLKDENKV EIDLGDKLQF ERMGDVLNSK DIRGISVTIN Q 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 40 L HA 0.000 nan 4.340 nan 0.000 0.249 40 L C 0.000 176.839 176.870 -0.052 0.000 1.165 40 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 40 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 41 H N -0.342 118.685 119.070 -0.071 0.000 2.307 41 H HA 0.795 5.351 4.556 -0.001 0.000 0.349 41 H C 0.431 175.736 175.328 -0.038 0.000 1.754 41 H CA 0.165 56.185 56.048 -0.047 0.000 1.431 41 H CB 0.457 30.216 29.762 -0.005 0.000 1.666 41 H HN 0.336 nan 8.280 nan 0.000 0.582 42 D N -2.304 118.187 120.400 0.151 0.000 3.322 42 D HA -0.127 4.513 4.640 -0.001 0.000 0.304 42 D C -0.222 176.116 176.300 0.063 0.000 1.246 42 D CA 0.129 54.183 54.000 0.089 0.000 0.746 42 D CB -0.538 40.296 40.800 0.056 0.000 1.296 42 D HN 0.493 nan 8.370 nan 0.000 0.491 43 I N 0.092 120.693 120.570 0.051 0.000 3.534 43 I HA 0.272 4.441 4.170 -0.001 0.000 0.251 43 I C 2.188 178.329 176.117 0.040 0.000 1.136 43 I CA -0.058 61.268 61.300 0.042 0.000 1.475 43 I CB -0.094 37.946 38.000 0.066 0.000 1.526 43 I HN 0.414 nan 8.210 nan 0.000 0.454 44 R N 1.550 122.088 120.500 0.063 0.000 2.162 44 R HA -0.276 4.064 4.340 -0.001 0.000 0.245 44 R C 1.819 178.166 176.300 0.077 0.000 1.129 44 R CA 2.881 59.022 56.100 0.069 0.000 0.940 44 R CB -0.691 29.636 30.300 0.045 0.000 0.875 44 R HN 0.495 nan 8.270 nan 0.000 0.437 45 D N 0.250 120.697 120.400 0.079 0.000 2.126 45 D HA -0.208 4.432 4.640 -0.001 0.000 0.190 45 D C 1.949 178.346 176.300 0.161 0.000 1.001 45 D CA 1.281 55.381 54.000 0.167 0.000 0.841 45 D CB -0.364 40.513 40.800 0.128 0.000 0.949 45 D HN 0.180 nan 8.370 nan 0.000 0.446 46 L N 0.020 121.188 121.223 -0.092 0.000 2.043 46 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 46 L C 2.459 179.213 176.870 -0.194 0.000 1.075 46 L CA 1.611 56.215 54.840 -0.394 0.000 0.752 46 L CB -0.950 40.456 42.059 -1.088 0.000 0.891 46 L HN 0.298 nan 8.230 nan 0.000 0.432 47 H N 0.099 119.091 119.070 -0.131 0.000 2.353 47 H HA -0.180 4.376 4.556 -0.001 0.000 0.298 47 H C 2.539 177.907 175.328 0.068 0.000 1.103 47 H CA 1.812 57.903 56.048 0.072 0.000 1.293 47 H CB 0.226 30.043 29.762 0.092 0.000 1.372 47 H HN 0.211 nan 8.280 nan 0.000 0.501 48 R N -0.475 120.151 120.500 0.209 0.000 2.070 48 R HA -0.151 4.189 4.340 -0.001 0.000 0.227 48 R C 2.244 178.555 176.300 0.018 0.000 1.147 48 R CA 1.773 57.888 56.100 0.026 0.000 0.924 48 R CB -0.791 29.394 30.300 -0.191 0.000 0.827 48 R HN 0.403 nan 8.270 nan 0.000 0.431 49 Y N -0.753 119.556 120.300 0.014 0.000 2.298 49 Y HA -0.244 4.305 4.550 -0.001 0.000 0.287 49 Y C 1.980 177.953 175.900 0.122 0.000 1.164 49 Y CA 1.111 59.216 58.100 0.008 0.000 1.229 49 Y CB -0.173 38.199 38.460 -0.147 0.000 0.977 49 Y HN 0.170 nan 8.280 nan 0.000 0.538 50 Y N -2.128 118.277 120.300 0.176 0.000 2.500 50 Y HA 0.046 4.596 4.550 -0.001 0.000 0.270 50 Y C 2.397 178.224 175.900 -0.122 0.000 1.134 50 Y CA -0.012 58.051 58.100 -0.062 0.000 1.293 50 Y CB -0.234 38.194 38.460 -0.052 0.000 1.063 50 Y HN -0.027 nan 8.280 nan 0.000 0.534 51 S N -0.925 114.912 115.700 0.229 0.000 2.470 51 S HA -0.023 4.447 4.470 -0.001 0.000 0.225 51 S C 1.260 175.988 174.600 0.214 0.000 1.006 51 S CA 0.292 58.606 58.200 0.190 0.000 0.934 51 S CB -0.298 63.060 63.200 0.264 0.000 0.778 51 S HN 0.378 nan 8.310 nan 0.000 0.517 52 S N 1.473 117.349 115.700 0.294 0.000 2.580 52 S HA 0.002 4.472 4.470 -0.001 0.000 0.261 52 S C -0.035 174.712 174.600 0.244 0.000 1.366 52 S CA -0.181 58.169 58.200 0.250 0.000 0.996 52 S CB 0.189 63.524 63.200 0.225 0.000 0.902 52 S HN 0.298 nan 8.310 nan 0.000 0.566 53 E N 2.068 122.318 120.200 0.084 0.000 2.292 53 E HA 0.068 4.418 4.350 -0.001 0.000 0.265 53 E C -0.111 176.259 176.600 -0.383 0.000 1.093 53 E CA 0.179 56.491 56.400 -0.145 0.000 0.922 53 E CB 0.704 30.405 29.700 0.002 0.000 1.001 53 E HN 0.526 nan 8.360 nan 0.000 0.444 54 S N 3.867 119.255 115.700 -0.521 0.000 2.562 54 S HA 0.554 5.024 4.470 -0.001 0.000 0.275 54 S C -0.660 173.312 174.600 -1.048 0.000 1.281 54 S CA -0.416 57.350 58.200 -0.723 0.000 1.045 54 S CB 0.248 63.215 63.200 -0.388 0.000 0.962 54 S HN 0.290 nan 8.310 nan 0.000 0.503 55 F N 1.367 120.989 119.950 -0.548 0.000 2.629 55 F HA 0.663 5.190 4.527 -0.000 0.000 0.316 55 F C 0.182 175.605 175.800 -0.629 0.000 1.081 55 F CA -0.813 56.900 58.000 -0.479 0.000 0.954 55 F CB 1.800 40.604 39.000 -0.327 0.000 1.337 55 F HN 0.488 nan 8.300 nan 0.000 0.474 56 E N 0.736 120.669 120.200 -0.445 0.000 2.366 56 E HA 0.462 4.811 4.350 -0.001 0.000 0.278 56 E C -2.079 174.173 176.600 -0.579 0.000 0.923 56 E CA -0.543 55.661 56.400 -0.326 0.000 0.761 56 E CB 2.667 32.341 29.700 -0.043 0.000 1.231 56 E HN 0.576 nan 8.360 nan 0.000 0.443 57 Y N -0.541 119.742 120.300 -0.028 0.000 2.655 57 Y HA 0.508 5.058 4.550 -0.000 0.000 0.336 57 Y C 0.152 176.007 175.900 -0.075 0.000 1.154 57 Y CA -0.437 57.628 58.100 -0.059 0.000 1.055 57 Y CB 2.050 40.444 38.460 -0.110 0.000 1.295 57 Y HN 0.570 nan 8.280 nan 0.000 0.465 58 S N -0.748 115.006 115.700 0.091 0.000 2.688 58 S HA 0.424 4.893 4.470 -0.001 0.000 0.275 58 S C -0.577 173.994 174.600 -0.048 0.000 1.175 58 S CA -0.774 57.426 58.200 -0.000 0.000 0.818 58 S CB 1.851 65.059 63.200 0.013 0.000 1.157 58 S HN 0.849 nan 8.310 nan 0.000 0.482 59 N N -1.182 117.488 118.700 -0.050 0.000 2.828 59 N HA -0.153 4.587 4.740 -0.001 0.000 0.248 59 N C 0.121 175.577 175.510 -0.091 0.000 1.044 59 N CA 1.087 54.115 53.050 -0.038 0.000 0.851 59 N CB -1.661 36.825 38.487 -0.002 0.000 1.136 59 N HN 1.143 nan 8.380 nan 0.000 0.572 60 V N -1.035 118.714 119.914 -0.275 0.000 2.353 60 V HA 0.565 4.684 4.120 -0.001 0.000 0.264 60 V C 0.546 176.493 176.094 -0.245 0.000 1.049 60 V CA -0.383 61.486 62.300 -0.719 0.000 0.896 60 V CB 1.680 32.539 31.823 -1.607 0.000 1.025 60 V HN 0.174 nan 8.190 nan 0.000 0.475 61 S N 4.006 119.922 115.700 0.359 0.000 2.437 61 S HA 0.865 5.335 4.470 -0.001 0.000 0.305 61 S C 0.186 175.109 174.600 0.538 0.000 1.109 61 S CA 0.186 58.610 58.200 0.374 0.000 1.099 61 S CB 0.851 64.177 63.200 0.210 0.000 1.004 61 S HN 1.442 nan 8.310 nan 0.000 0.475 62 G N 3.669 112.691 108.800 0.370 0.000 2.682 62 G HA2 0.520 4.480 3.960 -0.001 0.000 0.300 62 G HA3 0.520 4.480 3.960 -0.001 0.000 0.300 62 G C -1.459 173.486 174.900 0.075 0.000 1.391 62 G CA -0.968 44.209 45.100 0.129 0.000 0.990 62 G HN 0.727 nan 8.290 nan 0.000 0.501 63 K N 0.627 121.028 120.400 0.002 0.000 2.144 63 K HA 0.605 4.924 4.320 -0.001 0.000 0.270 63 K C -0.045 176.562 176.600 0.011 0.000 1.005 63 K CA -0.744 55.554 56.287 0.017 0.000 0.932 63 K CB 2.404 34.904 32.500 -0.000 0.000 1.021 63 K HN 0.323 nan 8.250 nan 0.000 0.462 64 V N 1.833 121.765 119.914 0.029 0.000 2.686 64 V HA 0.093 4.212 4.120 -0.001 0.000 0.295 64 V C -1.139 174.957 176.094 0.003 0.000 1.055 64 V CA 0.195 62.510 62.300 0.025 0.000 1.050 64 V CB 0.503 32.352 31.823 0.043 0.000 0.984 64 V HN 0.930 nan 8.190 nan 0.000 0.482 65 E N 4.811 125.007 120.200 -0.007 0.000 2.307 65 E HA 0.354 4.704 4.350 -0.001 0.000 0.280 65 E C -1.400 175.191 176.600 -0.015 0.000 0.900 65 E CA -0.585 55.808 56.400 -0.013 0.000 0.790 65 E CB 0.817 30.506 29.700 -0.018 0.000 1.261 65 E HN 0.772 nan 8.360 nan 0.000 0.405 66 N N 2.696 121.385 118.700 -0.017 0.000 2.411 66 N HA 0.020 4.760 4.740 -0.001 0.000 0.259 66 N C -0.022 175.469 175.510 -0.032 0.000 1.103 66 N CA -0.469 52.563 53.050 -0.030 0.000 0.954 66 N CB 0.653 39.111 38.487 -0.047 0.000 1.085 66 N HN 0.725 nan 8.380 nan 0.000 0.485 67 Y N 2.551 122.776 120.300 -0.126 0.000 2.457 67 Y HA -0.031 4.519 4.550 -0.001 0.000 0.292 67 Y C 0.711 176.563 175.900 -0.080 0.000 1.125 67 Y CA 1.151 59.183 58.100 -0.113 0.000 1.254 67 Y CB 0.105 38.465 38.460 -0.166 0.000 1.012 67 Y HN 0.663 nan 8.280 nan 0.000 0.555 68 N N -1.238 116.992 118.700 -0.783 0.000 2.714 68 N HA 0.089 4.828 4.740 -0.001 0.000 0.312 68 N C 1.775 177.112 175.510 -0.289 0.000 1.297 68 N CA 0.654 53.303 53.050 -0.669 0.000 1.582 68 N CB -0.820 37.077 38.487 -0.984 0.000 0.778 68 N HN 0.191 nan 8.380 nan 0.000 1.341 69 G N 0.086 108.768 108.800 -0.197 0.000 2.484 69 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.215 69 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.215 69 G C 0.873 175.746 174.900 -0.044 0.000 1.219 69 G CA 2.018 47.072 45.100 -0.077 0.000 0.791 69 G HN 0.536 nan 8.290 nan 0.000 0.550 70 S N -1.562 114.124 115.700 -0.023 0.000 2.615 70 S HA 0.261 4.730 4.470 -0.001 0.000 0.277 70 S C -0.021 174.581 174.600 0.004 0.000 1.068 70 S CA -0.426 57.773 58.200 -0.001 0.000 1.315 70 S CB 0.604 63.821 63.200 0.027 0.000 1.193 70 S HN 0.352 nan 8.310 nan 0.000 0.656 71 N N -0.169 118.527 118.700 -0.005 0.000 3.387 71 N HA 0.618 5.358 4.740 -0.001 0.000 0.294 71 N C -1.956 173.506 175.510 -0.080 0.000 1.519 71 N CA -0.144 52.898 53.050 -0.013 0.000 0.875 71 N CB 1.792 40.294 38.487 0.025 0.000 1.657 71 N HN -0.024 nan 8.380 nan 0.000 0.527 72 V N -0.093 119.756 119.914 -0.109 0.000 2.444 72 V HA 0.209 4.329 4.120 -0.001 0.000 0.277 72 V C -0.815 175.229 176.094 -0.083 0.000 1.779 72 V CA -0.653 61.513 62.300 -0.223 0.000 0.781 72 V CB 0.610 32.261 31.823 -0.287 0.000 1.322 72 V HN 0.693 nan 8.190 nan 0.000 0.396 73 V N 3.113 123.003 119.914 -0.041 0.000 3.149 73 V HA 1.013 5.133 4.120 -0.001 0.000 0.310 73 V C -0.878 175.224 176.094 0.014 0.000 1.353 73 V CA -0.181 62.121 62.300 0.003 0.000 1.040 73 V CB 2.515 34.376 31.823 0.063 0.000 1.136 73 V HN 1.479 nan 8.190 nan 0.000 0.477 74 R N -0.333 120.174 120.500 0.013 0.000 2.690 74 R HA 0.712 5.051 4.340 -0.001 0.000 0.269 74 R C -2.496 173.780 176.300 -0.040 0.000 1.037 74 R CA -0.580 55.528 56.100 0.014 0.000 0.877 74 R CB 1.506 31.772 30.300 -0.057 0.000 1.255 74 R HN 0.689 nan 8.270 nan 0.000 0.467 75 F N 0.543 120.497 119.950 0.007 0.000 2.622 75 F HA 0.305 4.831 4.527 -0.001 0.000 0.318 75 F C -0.564 175.204 175.800 -0.052 0.000 1.135 75 F CA -0.821 57.166 58.000 -0.022 0.000 1.015 75 F CB 2.502 41.478 39.000 -0.039 0.000 1.275 75 F HN 0.589 nan 8.300 nan 0.000 0.457 76 N N 5.952 124.723 118.700 0.118 0.000 2.466 76 N HA 0.127 4.866 4.740 -0.001 0.000 0.263 76 N C -1.599 173.937 175.510 0.044 0.000 1.178 76 N CA -1.164 51.903 53.050 0.028 0.000 0.983 76 N CB 0.951 39.435 38.487 -0.004 0.000 1.331 76 N HN 0.306 nan 8.380 nan 0.000 0.500 77 P HA -0.156 nan 4.420 nan 0.000 0.215 77 P C 0.051 177.302 177.300 -0.081 0.000 1.153 77 P CA 1.898 64.897 63.100 -0.167 0.000 0.853 77 P CB 0.403 31.972 31.700 -0.218 0.000 0.788 78 K N -4.213 116.147 120.400 -0.067 0.000 2.319 78 K HA 0.013 4.333 4.320 -0.001 0.000 0.119 78 K C 0.435 177.005 176.600 -0.050 0.000 1.477 78 K CA 0.894 57.162 56.287 -0.032 0.000 0.670 78 K CB -1.783 30.719 32.500 0.003 0.000 2.900 78 K HN 0.109 nan 8.250 nan 0.000 0.679 79 D N -0.397 119.949 120.400 -0.091 0.000 2.331 79 D HA 0.089 4.729 4.640 -0.001 0.000 0.300 79 D C 0.430 176.654 176.300 -0.126 0.000 1.090 79 D CA 0.948 54.891 54.000 -0.095 0.000 0.905 79 D CB 0.617 41.359 40.800 -0.096 0.000 1.600 79 D HN 0.343 nan 8.370 nan 0.000 0.511 80 Q N -0.599 119.085 119.800 -0.193 0.000 3.080 80 Q HA 0.377 4.717 4.340 -0.001 0.000 0.380 80 Q C -1.164 174.696 176.000 -0.234 0.000 0.757 80 Q CA -0.656 55.022 55.803 -0.208 0.000 0.878 80 Q CB 0.538 29.130 28.738 -0.243 0.000 1.438 80 Q HN -0.089 nan 8.270 nan 0.000 0.419 81 N N 0.673 119.227 118.700 -0.244 0.000 2.577 81 N HA 0.264 5.004 4.740 -0.001 0.000 0.275 81 N C -0.672 174.745 175.510 -0.156 0.000 1.091 81 N CA -0.183 52.763 53.050 -0.173 0.000 0.843 81 N CB 0.945 39.369 38.487 -0.105 0.000 1.295 81 N HN 0.393 nan 8.380 nan 0.000 0.530 82 H N 1.311 120.360 119.070 -0.034 0.000 2.021 82 H HA 0.137 4.692 4.556 -0.001 0.000 0.333 82 H C 0.238 175.578 175.328 0.021 0.000 1.934 82 H CA 0.556 56.595 56.048 -0.015 0.000 1.383 82 H CB 0.815 30.561 29.762 -0.026 0.000 1.670 82 H HN 0.478 nan 8.280 nan 0.000 0.533 83 Q N 0.390 120.337 119.800 0.245 0.000 2.443 83 Q HA 0.323 4.663 4.340 -0.001 0.000 0.258 83 Q C -2.230 173.929 176.000 0.265 0.000 0.967 83 Q CA -0.581 55.343 55.803 0.203 0.000 0.951 83 Q CB 1.262 30.120 28.738 0.199 0.000 1.459 83 Q HN 0.328 nan 8.270 nan 0.000 0.415 84 L N 3.936 125.309 121.223 0.250 0.000 2.349 84 L HA 0.626 4.965 4.340 -0.001 0.000 0.278 84 L C -1.886 175.194 176.870 0.351 0.000 0.996 84 L CA -0.188 54.823 54.840 0.286 0.000 0.825 84 L CB 1.229 43.381 42.059 0.155 0.000 1.243 84 L HN 0.571 nan 8.230 nan 0.000 0.412 85 F N 6.240 126.196 119.950 0.010 0.000 2.425 85 F HA 0.364 4.891 4.527 -0.001 0.000 0.354 85 F C 0.012 175.838 175.800 0.043 0.000 1.162 85 F CA -0.913 57.101 58.000 0.022 0.000 1.250 85 F CB 0.358 39.349 39.000 -0.015 0.000 1.579 85 F HN 0.323 nan 8.300 nan 0.000 0.589 86 L N 4.733 126.065 121.223 0.181 0.000 2.453 86 L HA 0.335 4.675 4.340 -0.001 0.000 0.272 86 L C 0.165 177.125 176.870 0.149 0.000 1.182 86 L CA 0.125 55.049 54.840 0.141 0.000 0.858 86 L CB 0.544 42.660 42.059 0.095 0.000 1.120 86 L HN 0.561 nan 8.230 nan 0.000 0.474 87 L N 2.828 124.143 121.223 0.152 0.000 3.659 87 L HA 0.524 4.864 4.340 -0.001 0.000 0.372 87 L C 0.140 177.092 176.870 0.137 0.000 1.332 87 L CA 0.014 54.941 54.840 0.145 0.000 1.045 87 L CB -0.664 41.496 42.059 0.168 0.000 1.360 87 L HN 0.554 nan 8.230 nan 0.000 0.600 88 G N 0.319 109.196 108.800 0.128 0.000 2.572 88 G HA2 0.334 4.293 3.960 -0.001 0.000 0.261 88 G HA3 0.334 4.293 3.960 -0.001 0.000 0.261 88 G C 0.454 175.414 174.900 0.100 0.000 1.197 88 G CA -0.187 44.980 45.100 0.112 0.000 0.870 88 G HN 0.209 nan 8.290 nan 0.000 0.548 89 K N -0.294 120.156 120.400 0.083 0.000 2.589 89 K HA -0.058 4.261 4.320 -0.001 0.000 0.195 89 K C 1.038 177.687 176.600 0.083 0.000 1.040 89 K CA 1.273 57.603 56.287 0.072 0.000 0.950 89 K CB 0.116 32.649 32.500 0.055 0.000 0.781 89 K HN 0.412 nan 8.250 nan 0.000 0.486 90 D N -0.674 119.789 120.400 0.106 0.000 2.367 90 D HA -0.029 4.611 4.640 -0.001 0.000 0.207 90 D C 1.253 177.676 176.300 0.205 0.000 1.034 90 D CA 0.257 54.344 54.000 0.146 0.000 0.861 90 D CB 0.235 41.123 40.800 0.147 0.000 0.943 90 D HN 0.254 nan 8.370 nan 0.000 0.515 91 K N 1.116 121.613 120.400 0.163 0.000 2.103 91 K HA -0.137 4.182 4.320 -0.001 0.000 0.204 91 K C 1.576 178.266 176.600 0.149 0.000 1.052 91 K CA 0.843 57.235 56.287 0.176 0.000 0.945 91 K CB 0.275 32.855 32.500 0.133 0.000 0.722 91 K HN -0.187 nan 8.250 nan 0.000 0.443 92 E N 1.165 121.427 120.200 0.102 0.000 2.401 92 E HA -0.145 4.205 4.350 -0.001 0.000 0.199 92 E C 0.713 177.338 176.600 0.042 0.000 1.023 92 E CA 1.198 57.637 56.400 0.065 0.000 0.859 92 E CB 0.112 29.841 29.700 0.049 0.000 0.780 92 E HN 0.397 nan 8.360 nan 0.000 0.523 93 Q N -1.508 118.323 119.800 0.052 0.000 2.179 93 Q HA 0.124 4.463 4.340 -0.001 0.000 0.213 93 Q C -0.364 175.541 176.000 -0.158 0.000 0.833 93 Q CA -0.073 55.703 55.803 -0.044 0.000 0.990 93 Q CB 0.643 29.357 28.738 -0.040 0.000 1.132 93 Q HN 0.206 nan 8.270 nan 0.000 0.493 94 Y N -0.691 119.630 120.300 0.034 0.000 2.830 94 Y HA 0.250 4.800 4.550 -0.001 0.000 0.248 94 Y C 0.680 176.603 175.900 0.038 0.000 1.119 94 Y CA -0.653 57.470 58.100 0.039 0.000 1.164 94 Y CB 0.738 39.226 38.460 0.047 0.000 1.237 94 Y HN -0.118 nan 8.280 nan 0.000 0.598 95 K N 0.734 121.225 120.400 0.151 0.000 2.574 95 K HA -0.116 4.203 4.320 -0.001 0.000 0.193 95 K C 1.726 178.386 176.600 0.099 0.000 1.035 95 K CA 1.172 57.523 56.287 0.108 0.000 0.982 95 K CB 0.278 32.814 32.500 0.061 0.000 0.795 95 K HN 0.603 nan 8.250 nan 0.000 0.491 96 E N 0.034 120.307 120.200 0.122 0.000 2.086 96 E HA 0.003 4.352 4.350 -0.001 0.000 0.190 96 E C 0.840 177.519 176.600 0.131 0.000 0.975 96 E CA 0.831 57.291 56.400 0.099 0.000 0.813 96 E CB 0.168 29.907 29.700 0.066 0.000 0.768 96 E HN 0.102 nan 8.360 nan 0.000 0.457 97 G N 0.403 109.333 108.800 0.216 0.000 2.351 97 G HA2 0.164 4.124 3.960 -0.001 0.000 0.353 97 G HA3 0.164 4.124 3.960 -0.001 0.000 0.353 97 G C -1.388 173.645 174.900 0.222 0.000 1.358 97 G CA -0.655 44.550 45.100 0.176 0.000 0.995 97 G HN 0.100 nan 8.290 nan 0.000 0.611 98 L N -0.115 121.188 121.223 0.133 0.000 2.343 98 L HA 0.637 4.977 4.340 -0.001 0.000 0.275 98 L C 0.032 176.982 176.870 0.133 0.000 1.056 98 L CA -0.692 54.192 54.840 0.073 0.000 0.804 98 L CB 1.703 43.785 42.059 0.039 0.000 1.203 98 L HN 0.587 nan 8.230 nan 0.000 0.440 99 Q N 0.977 120.848 119.800 0.117 0.000 2.464 99 Q HA 0.333 4.673 4.340 -0.001 0.000 0.256 99 Q C 0.466 176.506 176.000 0.067 0.000 1.020 99 Q CA -0.242 55.627 55.803 0.110 0.000 0.716 99 Q CB 1.763 30.577 28.738 0.126 0.000 1.230 99 Q HN 0.832 nan 8.270 nan 0.000 0.494 100 G N 2.181 111.011 108.800 0.050 0.000 2.422 100 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.301 100 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.301 100 G C -0.099 174.793 174.900 -0.012 0.000 0.981 100 G CA 0.502 45.608 45.100 0.010 0.000 0.994 100 G HN 0.493 nan 8.290 nan 0.000 0.514 101 Q N -0.853 118.924 119.800 -0.037 0.000 2.249 101 Q HA 0.443 4.782 4.340 -0.001 0.000 0.226 101 Q C 0.460 176.432 176.000 -0.047 0.000 0.983 101 Q CA -0.602 55.179 55.803 -0.037 0.000 0.930 101 Q CB 0.645 29.346 28.738 -0.063 0.000 1.193 101 Q HN 0.504 nan 8.270 nan 0.000 0.508 102 N N -0.542 118.149 118.700 -0.016 0.000 2.444 102 N HA 0.348 5.088 4.740 -0.001 0.000 0.271 102 N C -1.599 173.923 175.510 0.021 0.000 1.069 102 N CA -0.227 52.829 53.050 0.009 0.000 0.965 102 N CB 1.073 39.577 38.487 0.028 0.000 1.092 102 N HN 0.094 nan 8.380 nan 0.000 0.476 103 V N 3.224 123.164 119.914 0.042 0.000 2.447 103 V HA 0.202 4.322 4.120 -0.001 0.000 0.292 103 V C -0.793 175.377 176.094 0.126 0.000 1.021 103 V CA -0.744 61.595 62.300 0.065 0.000 0.850 103 V CB 0.797 32.622 31.823 0.003 0.000 1.005 103 V HN 0.599 nan 8.190 nan 0.000 0.426 104 F N 6.019 125.968 119.950 -0.002 0.000 2.556 104 F HA 0.353 4.879 4.527 -0.001 0.000 0.344 104 F C 0.317 176.102 175.800 -0.024 0.000 1.255 104 F CA 0.041 58.030 58.000 -0.018 0.000 1.091 104 F CB 0.800 39.787 39.000 -0.020 0.000 1.325 104 F HN 0.369 nan 8.300 nan 0.000 0.627 105 V N 8.628 128.388 119.914 -0.256 0.000 2.385 105 V HA 0.576 4.696 4.120 -0.001 0.000 0.269 105 V C -0.969 174.906 176.094 -0.366 0.000 1.043 105 V CA -0.271 61.897 62.300 -0.220 0.000 0.906 105 V CB 1.057 32.790 31.823 -0.149 0.000 0.995 105 V HN 0.515 nan 8.190 nan 0.000 0.467 106 V N 5.643 125.362 119.914 -0.326 0.000 2.487 106 V HA 0.594 4.714 4.120 -0.001 0.000 0.298 106 V C -0.168 175.860 176.094 -0.109 0.000 1.028 106 V CA -0.742 61.371 62.300 -0.312 0.000 0.860 106 V CB 1.686 33.148 31.823 -0.600 0.000 0.991 106 V HN 1.047 nan 8.190 nan 0.000 0.427 107 Q N 2.032 121.815 119.800 -0.028 0.000 2.247 107 Q HA 0.138 4.478 4.340 -0.001 0.000 0.288 107 Q C 0.364 176.390 176.000 0.043 0.000 1.079 107 Q CA 0.596 56.407 55.803 0.014 0.000 0.932 107 Q CB 1.143 29.914 28.738 0.055 0.000 1.133 107 Q HN 0.940 nan 8.270 nan 0.000 0.377 108 E N 3.552 123.758 120.200 0.011 0.000 2.216 108 E HA 0.153 4.503 4.350 -0.001 0.000 0.192 108 E C -0.261 176.387 176.600 0.080 0.000 0.973 108 E CA 0.361 56.798 56.400 0.062 0.000 0.851 108 E CB 0.491 30.165 29.700 -0.044 0.000 0.804 108 E HN 0.712 nan 8.360 nan 0.000 0.477 109 L N 0.708 121.927 121.223 -0.007 0.000 2.653 109 L HA 0.448 4.787 4.340 -0.001 0.000 0.257 109 L C -1.206 175.656 176.870 -0.014 0.000 0.969 109 L CA -0.803 54.038 54.840 0.003 0.000 0.869 109 L CB 2.187 44.232 42.059 -0.024 0.000 1.439 109 L HN -0.055 nan 8.230 nan 0.000 0.414 110 I N 0.142 120.713 120.570 0.001 0.000 2.569 110 I HA 0.406 4.576 4.170 -0.001 0.000 0.296 110 I C -0.805 175.311 176.117 -0.002 0.000 1.028 110 I CA -0.525 60.778 61.300 0.005 0.000 1.082 110 I CB 2.269 40.275 38.000 0.010 0.000 1.264 110 I HN 0.518 nan 8.210 nan 0.000 0.429 111 D N 5.191 125.589 120.400 -0.004 0.000 2.388 111 D HA 0.329 4.968 4.640 -0.001 0.000 0.254 111 D C -1.634 174.657 176.300 -0.015 0.000 1.111 111 D CA -1.519 52.475 54.000 -0.010 0.000 0.993 111 D CB 1.360 42.152 40.800 -0.013 0.000 1.118 111 D HN 0.297 nan 8.370 nan 0.000 0.502 112 P HA 0.014 nan 4.420 nan 0.000 0.242 112 P C -0.351 176.932 177.300 -0.028 0.000 1.197 112 P CA 0.600 63.689 63.100 -0.019 0.000 0.765 112 P CB -0.344 31.346 31.700 -0.016 0.000 0.936 113 N N -1.479 117.198 118.700 -0.037 0.000 2.238 113 N HA 0.256 4.995 4.740 -0.001 0.000 0.222 113 N C 1.227 176.692 175.510 -0.074 0.000 1.133 113 N CA 0.271 53.290 53.050 -0.051 0.000 0.854 113 N CB 0.087 38.542 38.487 -0.054 0.000 1.041 113 N HN 0.005 nan 8.380 nan 0.000 0.510 114 G N 1.066 109.824 108.800 -0.070 0.000 2.268 114 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.240 114 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.240 114 G C 0.229 175.046 174.900 -0.138 0.000 1.010 114 G CA 0.185 45.226 45.100 -0.098 0.000 0.618 114 G HN 0.750 nan 8.290 nan 0.000 0.516 115 R N 0.475 120.897 120.500 -0.130 0.000 2.641 115 R HA 0.621 4.960 4.340 -0.001 0.000 0.269 115 R C -0.006 176.306 176.300 0.021 0.000 1.074 115 R CA 0.316 56.349 56.100 -0.111 0.000 1.133 115 R CB 0.379 30.632 30.300 -0.078 0.000 1.029 115 R HN 1.010 nan 8.270 nan 0.000 0.488 116 L N -1.073 120.239 121.223 0.148 0.000 2.582 116 L HA 0.492 4.832 4.340 -0.001 0.000 0.257 116 L C -1.073 175.861 176.870 0.107 0.000 0.974 116 L CA -1.010 53.898 54.840 0.114 0.000 0.851 116 L CB 2.149 44.277 42.059 0.116 0.000 1.424 116 L HN 0.766 nan 8.230 nan 0.000 0.412 117 S N -0.388 115.312 115.700 -0.001 0.000 2.525 117 S HA 0.808 5.278 4.470 -0.001 0.000 0.278 117 S C -0.069 174.421 174.600 -0.183 0.000 1.234 117 S CA -0.413 57.725 58.200 -0.104 0.000 1.058 117 S CB 1.465 64.404 63.200 -0.435 0.000 0.983 117 S HN 0.966 nan 8.310 nan 0.000 0.495 118 T N 0.596 115.068 114.554 -0.136 0.000 2.903 118 T HA 0.535 4.885 4.350 -0.001 0.000 0.299 118 T C -1.044 173.619 174.700 -0.060 0.000 1.093 118 T CA -0.643 61.392 62.100 -0.108 0.000 1.002 118 T CB 1.566 70.393 68.868 -0.069 0.000 1.127 118 T HN 0.875 nan 8.240 nan 0.000 0.488 119 V N 4.795 124.696 119.914 -0.022 0.000 2.472 119 V HA 0.775 4.895 4.120 -0.001 0.000 0.290 119 V C 1.108 177.271 176.094 0.115 0.000 1.037 119 V CA 1.098 63.436 62.300 0.064 0.000 0.908 119 V CB 0.296 32.176 31.823 0.096 0.000 0.985 119 V HN 1.549 nan 8.190 nan 0.000 0.454 120 G N 4.787 113.664 108.800 0.127 0.000 2.602 120 G HA2 0.130 4.089 3.960 -0.001 0.000 0.317 120 G HA3 0.130 4.089 3.960 -0.001 0.000 0.317 120 G C 1.171 176.133 174.900 0.103 0.000 1.327 120 G CA 0.661 45.827 45.100 0.109 0.000 0.971 120 G HN 2.685 nan 8.290 nan 0.000 0.540 121 G N -3.594 105.273 108.800 0.112 0.000 2.157 121 G HA2 0.097 4.056 3.960 -0.001 0.000 0.239 121 G HA3 0.097 4.056 3.960 -0.001 0.000 0.239 121 G C 0.322 175.286 174.900 0.107 0.000 0.982 121 G CA 0.782 45.972 45.100 0.151 0.000 0.650 121 G HN 1.869 nan 8.290 nan 0.000 0.527 122 V N 1.289 121.232 119.914 0.048 0.000 2.546 122 V HA 0.752 4.871 4.120 -0.001 0.000 0.284 122 V C 0.809 176.906 176.094 0.006 0.000 1.050 122 V CA 0.565 62.865 62.300 -0.000 0.000 0.981 122 V CB 1.282 33.057 31.823 -0.079 0.000 0.990 122 V HN 0.816 nan 8.190 nan 0.000 0.474 123 T N 2.041 116.600 114.554 0.008 0.000 2.864 123 T HA 0.431 4.781 4.350 -0.001 0.000 0.289 123 T C 0.878 175.587 174.700 0.015 0.000 1.082 123 T CA -0.318 61.793 62.100 0.018 0.000 1.009 123 T CB 1.929 70.811 68.868 0.025 0.000 1.234 123 T HN 0.736 nan 8.240 nan 0.000 0.526 124 K N 1.157 121.574 120.400 0.028 0.000 1.965 124 K HA -0.059 4.261 4.320 -0.001 0.000 0.220 124 K C 0.054 176.672 176.600 0.031 0.000 1.046 124 K CA 1.011 57.321 56.287 0.039 0.000 0.974 124 K CB -0.692 31.834 32.500 0.043 0.000 0.738 124 K HN 0.666 nan 8.250 nan 0.000 0.444 125 K N 1.678 122.093 120.400 0.025 0.000 7.036 125 K HA -0.104 4.216 4.320 -0.001 0.000 0.759 125 K C -1.574 175.043 176.600 0.027 0.000 2.417 125 K CA 0.750 57.049 56.287 0.021 0.000 1.750 125 K CB -1.093 31.414 32.500 0.012 0.000 1.984 125 K HN 0.561 nan 8.250 nan 0.000 0.300 126 N N 3.473 122.188 118.700 0.025 0.000 2.418 126 N HA -0.027 4.713 4.740 -0.001 0.000 0.277 126 N C -0.374 175.147 175.510 0.019 0.000 1.317 126 N CA -0.006 53.056 53.050 0.020 0.000 0.922 126 N CB 0.172 38.670 38.487 0.018 0.000 1.194 126 N HN 0.437 nan 8.380 nan 0.000 0.485 127 N N 2.087 120.796 118.700 0.016 0.000 2.406 127 N HA 0.039 4.778 4.740 -0.001 0.000 0.251 127 N C -0.699 174.817 175.510 0.010 0.000 1.069 127 N CA -0.355 52.703 53.050 0.014 0.000 0.947 127 N CB 0.460 38.956 38.487 0.015 0.000 1.111 127 N HN 0.234 nan 8.380 nan 0.000 0.497 128 K N 1.998 122.404 120.400 0.009 0.000 2.437 128 K HA -0.014 4.305 4.320 -0.001 0.000 0.277 128 K C 0.301 176.901 176.600 0.001 0.000 1.073 128 K CA 0.463 56.754 56.287 0.005 0.000 1.105 128 K CB -0.027 32.476 32.500 0.005 0.000 0.881 128 K HN 0.437 nan 8.250 nan 0.000 0.475 129 T N 1.824 116.378 114.554 -0.001 0.000 3.722 129 T HA -0.051 4.299 4.350 -0.001 0.000 0.247 129 T C 0.640 175.334 174.700 -0.010 0.000 1.004 129 T CA -0.045 62.051 62.100 -0.006 0.000 0.947 129 T CB -0.601 68.264 68.868 -0.006 0.000 1.114 129 T HN 0.647 nan 8.240 nan 0.000 0.633 130 S N 2.299 117.994 115.700 -0.009 0.000 2.562 130 S HA 0.074 4.544 4.470 -0.001 0.000 0.281 130 S C 0.177 174.766 174.600 -0.019 0.000 1.333 130 S CA -0.750 57.443 58.200 -0.011 0.000 1.052 130 S CB 0.424 63.619 63.200 -0.007 0.000 0.884 130 S HN 0.668 nan 8.310 nan 0.000 0.506 131 E N 1.737 121.924 120.200 -0.023 0.000 2.916 131 E HA 0.266 4.615 4.350 -0.001 0.000 0.217 131 E C -0.247 176.331 176.600 -0.036 0.000 1.100 131 E CA -0.740 55.639 56.400 -0.036 0.000 0.891 131 E CB 0.632 30.309 29.700 -0.038 0.000 1.311 131 E HN 0.570 nan 8.360 nan 0.000 0.421 132 T N 1.544 116.079 114.554 -0.033 0.000 2.898 132 T HA 0.109 4.459 4.350 -0.001 0.000 0.301 132 T C -0.202 174.477 174.700 -0.034 0.000 1.049 132 T CA -0.427 61.658 62.100 -0.024 0.000 1.095 132 T CB 0.658 69.520 68.868 -0.010 0.000 0.976 132 T HN 0.393 nan 8.240 nan 0.000 0.539 133 N N 2.033 120.721 118.700 -0.021 0.000 2.476 133 N HA 0.339 5.078 4.740 -0.001 0.000 0.257 133 N C -1.025 174.489 175.510 0.006 0.000 0.970 133 N CA -0.283 52.756 53.050 -0.018 0.000 0.938 133 N CB 1.593 40.071 38.487 -0.014 0.000 1.144 133 N HN 0.626 nan 8.380 nan 0.000 0.500 134 T N 3.751 118.321 114.554 0.028 0.000 2.859 134 T HA 0.544 4.894 4.350 -0.001 0.000 0.281 134 T C -2.624 172.088 174.700 0.021 0.000 1.005 134 T CA -2.019 60.101 62.100 0.032 0.000 1.025 134 T CB 0.878 69.784 68.868 0.064 0.000 0.977 134 T HN 0.356 nan 8.240 nan 0.000 0.458 135 P HA 0.346 nan 4.420 nan 0.000 0.270 135 P C -1.077 176.099 177.300 -0.207 0.000 1.223 135 P CA -0.472 62.581 63.100 -0.078 0.000 0.785 135 P CB 0.602 32.241 31.700 -0.103 0.000 0.923 136 L N 1.506 122.581 121.223 -0.248 0.000 2.849 136 L HA 0.413 4.753 4.340 -0.001 0.000 0.256 136 L C -1.784 175.016 176.870 -0.117 0.000 0.951 136 L CA -0.444 54.223 54.840 -0.288 0.000 1.003 136 L CB 0.395 42.397 42.059 -0.096 0.000 1.408 136 L HN -0.038 nan 8.230 nan 0.000 0.463 137 F N 4.157 124.060 119.950 -0.077 0.000 2.379 137 F HA 0.758 5.285 4.527 -0.000 0.000 0.332 137 F C 0.347 176.044 175.800 -0.173 0.000 1.096 137 F CA -1.256 56.684 58.000 -0.101 0.000 1.105 137 F CB 1.695 40.647 39.000 -0.079 0.000 1.189 137 F HN 0.215 nan 8.300 nan 0.000 0.515 138 V N 3.274 123.161 119.914 -0.044 0.000 2.482 138 V HA 0.367 4.486 4.120 -0.001 0.000 0.295 138 V C -1.008 174.962 176.094 -0.208 0.000 1.026 138 V CA -0.865 61.271 62.300 -0.273 0.000 0.856 138 V CB 1.702 33.080 31.823 -0.743 0.000 1.001 138 V HN 0.807 nan 8.190 nan 0.000 0.424 139 N N 4.564 123.179 118.700 -0.141 0.000 2.417 139 N HA 0.588 5.327 4.740 -0.001 0.000 0.300 139 N C -1.100 174.352 175.510 -0.096 0.000 1.102 139 N CA -0.925 52.068 53.050 -0.095 0.000 0.886 139 N CB 1.742 40.197 38.487 -0.054 0.000 1.203 139 N HN 0.434 nan 8.380 nan 0.000 0.496 140 K N 1.476 121.838 120.400 -0.064 0.000 2.425 140 K HA 0.366 4.686 4.320 -0.001 0.000 0.259 140 K C -0.931 175.654 176.600 -0.025 0.000 0.978 140 K CA -0.657 55.604 56.287 -0.043 0.000 0.883 140 K CB 1.636 34.121 32.500 -0.024 0.000 1.110 140 K HN 0.248 nan 8.250 nan 0.000 0.436 141 V N 2.208 122.110 119.914 -0.020 0.000 2.834 141 V HA 0.229 4.348 4.120 -0.001 0.000 0.301 141 V C 0.463 176.556 176.094 -0.001 0.000 1.066 141 V CA -0.629 61.666 62.300 -0.008 0.000 1.052 141 V CB 0.973 32.796 31.823 0.000 0.000 1.021 141 V HN 0.869 nan 8.190 nan 0.000 0.480 142 N N 1.575 120.277 118.700 0.002 0.000 2.824 142 N HA 0.299 5.039 4.740 -0.001 0.000 0.224 142 N C 0.592 176.106 175.510 0.008 0.000 1.418 142 N CA 0.544 53.597 53.050 0.006 0.000 0.743 142 N CB 1.048 39.536 38.487 0.002 0.000 1.395 142 N HN 1.011 nan 8.380 nan 0.000 0.548 143 G N 2.312 111.119 108.800 0.012 0.000 2.774 143 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.342 143 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.342 143 G C 0.547 175.450 174.900 0.005 0.000 1.185 143 G CA 0.727 45.833 45.100 0.011 0.000 0.956 143 G HN 0.563 nan 8.290 nan 0.000 0.561 144 E N 2.007 122.209 120.200 0.003 0.000 2.474 144 E HA 0.167 4.516 4.350 -0.001 0.000 0.195 144 E C -0.196 176.403 176.600 -0.002 0.000 1.039 144 E CA 0.261 56.661 56.400 -0.000 0.000 0.881 144 E CB 0.267 29.967 29.700 -0.000 0.000 0.970 144 E HN 0.500 nan 8.360 nan 0.000 0.486 145 D N 0.690 121.089 120.400 -0.002 0.000 2.193 145 D HA 0.325 4.964 4.640 -0.001 0.000 0.249 145 D C -0.519 175.777 176.300 -0.006 0.000 1.034 145 D CA -0.265 53.733 54.000 -0.004 0.000 0.902 145 D CB 1.632 42.431 40.800 -0.002 0.000 1.182 145 D HN -0.097 nan 8.370 nan 0.000 0.436 146 L N 1.983 123.200 121.223 -0.010 0.000 2.476 146 L HA 0.411 4.750 4.340 -0.001 0.000 0.269 146 L C -1.737 175.125 176.870 -0.014 0.000 0.965 146 L CA -0.600 54.232 54.840 -0.014 0.000 0.845 146 L CB 1.813 43.860 42.059 -0.019 0.000 1.259 146 L HN 0.223 nan 8.230 nan 0.000 0.403 147 D N 4.370 124.762 120.400 -0.012 0.000 2.492 147 D HA 0.779 5.419 4.640 -0.001 0.000 0.248 147 D C -0.501 175.790 176.300 -0.015 0.000 1.101 147 D CA 0.148 54.144 54.000 -0.006 0.000 0.840 147 D CB 2.205 43.011 40.800 0.009 0.000 1.209 147 D HN 0.729 nan 8.370 nan 0.000 0.524 148 A N 1.340 124.147 122.820 -0.021 0.000 2.527 148 A HA 0.894 5.213 4.320 -0.001 0.000 0.293 148 A C -0.862 176.709 177.584 -0.022 0.000 1.117 148 A CA -0.593 51.419 52.037 -0.042 0.000 0.723 148 A CB 1.652 20.616 19.000 -0.060 0.000 1.313 148 A HN 0.339 nan 8.150 nan 0.000 0.411 149 S N -0.311 115.372 115.700 -0.028 0.000 2.536 149 S HA 0.582 5.051 4.470 -0.001 0.000 0.271 149 S C -0.867 173.763 174.600 0.049 0.000 1.134 149 S CA -0.460 57.758 58.200 0.029 0.000 0.897 149 S CB 1.349 64.627 63.200 0.131 0.000 1.094 149 S HN 1.263 nan 8.310 nan 0.000 0.473 150 I N 0.143 120.755 120.570 0.070 0.000 2.385 150 I HA 0.893 5.063 4.170 -0.001 0.000 0.294 150 I C -0.138 176.079 176.117 0.167 0.000 0.988 150 I CA 0.235 61.633 61.300 0.163 0.000 1.265 150 I CB 0.832 38.882 38.000 0.084 0.000 1.388 150 I HN 0.455 nan 8.210 nan 0.000 0.480 151 D N 2.739 123.256 120.400 0.194 0.000 2.838 151 D HA 0.558 5.198 4.640 -0.001 0.000 0.334 151 D C -1.457 174.920 176.300 0.127 0.000 1.315 151 D CA -0.307 53.787 54.000 0.157 0.000 0.917 151 D CB 2.306 43.230 40.800 0.208 0.000 1.435 151 D HN 0.635 nan 8.370 nan 0.000 0.517 152 S N -0.287 115.485 115.700 0.119 0.000 2.599 152 S HA 0.717 5.186 4.470 -0.001 0.000 0.287 152 S C -1.399 173.302 174.600 0.169 0.000 1.105 152 S CA -0.532 57.730 58.200 0.105 0.000 0.899 152 S CB 1.555 64.792 63.200 0.061 0.000 1.100 152 S HN 0.335 nan 8.310 nan 0.000 0.482 153 F N 1.760 121.692 119.950 -0.030 0.000 2.540 153 F HA 0.610 5.137 4.527 -0.001 0.000 0.317 153 F C -1.578 174.201 175.800 -0.037 0.000 1.104 153 F CA -0.947 57.031 58.000 -0.037 0.000 0.913 153 F CB 0.919 39.883 39.000 -0.060 0.000 1.170 153 F HN 0.389 nan 8.300 nan 0.000 0.450 154 L N 7.465 128.225 121.223 -0.772 0.000 2.272 154 L HA 0.422 4.761 4.340 -0.001 0.000 0.284 154 L C -0.474 176.048 176.870 -0.579 0.000 1.045 154 L CA -0.422 54.115 54.840 -0.504 0.000 0.842 154 L CB 0.634 42.498 42.059 -0.325 0.000 1.224 154 L HN 0.489 nan 8.230 nan 0.000 0.430 155 I N 3.355 123.760 120.570 -0.275 0.000 2.452 155 I HA 0.023 4.193 4.170 -0.001 0.000 0.287 155 I C 0.699 176.750 176.117 -0.110 0.000 1.079 155 I CA 0.000 61.223 61.300 -0.129 0.000 1.387 155 I CB 0.995 38.995 38.000 -0.000 0.000 1.404 155 I HN 0.593 nan 8.210 nan 0.000 0.522 156 Q N 5.675 125.414 119.800 -0.102 0.000 2.211 156 Q HA 0.238 4.578 4.340 -0.001 0.000 0.231 156 Q C -0.687 175.290 176.000 -0.038 0.000 0.865 156 Q CA 0.237 55.997 55.803 -0.071 0.000 0.997 156 Q CB 0.045 28.739 28.738 -0.073 0.000 1.101 156 Q HN 0.415 nan 8.270 nan 0.000 0.468 157 K N -1.357 119.025 120.400 -0.029 0.000 2.428 157 K HA 0.199 4.518 4.320 -0.001 0.000 0.279 157 K C 0.061 176.657 176.600 -0.008 0.000 1.041 157 K CA -0.347 55.932 56.287 -0.014 0.000 0.887 157 K CB 0.953 33.447 32.500 -0.009 0.000 1.535 157 K HN -0.054 nan 8.250 nan 0.000 0.417 158 E N 0.882 121.081 120.200 -0.001 0.000 2.094 158 E HA 0.014 4.364 4.350 -0.001 0.000 0.193 158 E C -0.218 176.385 176.600 0.005 0.000 0.950 158 E CA 0.965 57.367 56.400 0.003 0.000 0.842 158 E CB 0.377 30.081 29.700 0.007 0.000 0.816 158 E HN 0.437 nan 8.360 nan 0.000 0.465 159 E N -0.076 120.129 120.200 0.008 0.000 2.212 159 E HA 0.509 4.859 4.350 -0.001 0.000 0.270 159 E C -1.174 175.428 176.600 0.004 0.000 0.956 159 E CA -0.730 55.676 56.400 0.010 0.000 0.825 159 E CB 1.277 30.989 29.700 0.019 0.000 1.167 159 E HN 0.265 nan 8.360 nan 0.000 0.400 160 I N 2.640 123.210 120.570 -0.001 0.000 2.649 160 I HA 0.164 4.333 4.170 -0.001 0.000 0.289 160 I C -0.898 175.205 176.117 -0.022 0.000 1.222 160 I CA -0.488 60.800 61.300 -0.019 0.000 1.046 160 I CB 1.752 39.735 38.000 -0.028 0.000 1.272 160 I HN 0.678 nan 8.210 nan 0.000 0.425 161 S N 6.553 122.237 115.700 -0.027 0.000 2.546 161 S HA 0.021 4.491 4.470 -0.001 0.000 0.290 161 S C 0.944 175.530 174.600 -0.024 0.000 1.290 161 S CA -0.515 57.682 58.200 -0.005 0.000 1.069 161 S CB 1.268 64.483 63.200 0.027 0.000 0.846 161 S HN 0.731 nan 8.310 nan 0.000 0.495 162 L N 2.764 123.990 121.223 0.005 0.000 2.261 162 L HA -0.050 4.290 4.340 -0.001 0.000 0.216 162 L C 2.328 179.212 176.870 0.023 0.000 1.114 162 L CA 1.779 56.620 54.840 0.002 0.000 0.777 162 L CB -1.042 41.026 42.059 0.014 0.000 0.910 162 L HN 0.979 nan 8.230 nan 0.000 0.440 163 K N -0.357 120.077 120.400 0.058 0.000 2.026 163 K HA -0.254 4.066 4.320 -0.001 0.000 0.208 163 K C 2.079 178.732 176.600 0.088 0.000 1.048 163 K CA 1.772 58.136 56.287 0.128 0.000 0.929 163 K CB -0.149 32.464 32.500 0.189 0.000 0.713 163 K HN 0.515 nan 8.250 nan 0.000 0.439 164 E N 0.319 120.425 120.200 -0.157 0.000 2.077 164 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 164 E C 2.102 178.513 176.600 -0.315 0.000 0.989 164 E CA 0.791 56.728 56.400 -0.772 0.000 0.800 164 E CB 0.002 28.999 29.700 -1.172 0.000 0.746 164 E HN 0.189 nan 8.360 nan 0.000 0.452 165 L N 1.661 122.796 121.223 -0.146 0.000 1.970 165 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 165 L C 2.064 178.883 176.870 -0.085 0.000 1.071 165 L CA 2.336 57.122 54.840 -0.090 0.000 0.751 165 L CB -0.851 41.154 42.059 -0.090 0.000 0.889 165 L HN 0.195 nan 8.230 nan 0.000 0.432 166 D N -1.419 118.972 120.400 -0.014 0.000 2.154 166 D HA -0.323 4.316 4.640 -0.001 0.000 0.190 166 D C 2.131 178.432 176.300 0.002 0.000 1.003 166 D CA 1.777 55.794 54.000 0.028 0.000 0.849 166 D CB -0.298 40.599 40.800 0.162 0.000 0.942 166 D HN 0.323 nan 8.370 nan 0.000 0.446 167 F N 0.924 120.887 119.950 0.021 0.000 2.031 167 F HA -0.111 4.415 4.527 -0.000 0.000 0.295 167 F C 2.343 178.088 175.800 -0.093 0.000 1.133 167 F CA 1.631 59.667 58.000 0.059 0.000 1.188 167 F CB -0.105 39.113 39.000 0.364 0.000 0.974 167 F HN -0.145 nan 8.300 nan 0.000 0.473 168 K N 0.039 120.562 120.400 0.204 0.000 2.103 168 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 168 K C 1.909 178.536 176.600 0.044 0.000 1.048 168 K CA 1.400 57.802 56.287 0.192 0.000 0.930 168 K CB -0.291 32.452 32.500 0.406 0.000 0.716 168 K HN 0.260 nan 8.250 nan 0.000 0.444 169 I N 1.424 121.871 120.570 -0.205 0.000 2.264 169 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 169 I C 2.045 177.972 176.117 -0.316 0.000 1.111 169 I CA 1.628 62.673 61.300 -0.425 0.000 1.382 169 I CB -0.871 36.839 38.000 -0.484 0.000 1.060 169 I HN 0.208 nan 8.210 nan 0.000 0.418 170 R N -0.320 119.916 120.500 -0.440 0.000 2.173 170 R HA -0.014 4.326 4.340 -0.001 0.000 0.208 170 R C 2.071 178.116 176.300 -0.426 0.000 1.035 170 R CA 0.165 55.954 56.100 -0.519 0.000 1.004 170 R CB -0.191 29.532 30.300 -0.961 0.000 0.917 170 R HN 0.448 nan 8.270 nan 0.000 0.462 171 Q N 1.428 120.960 119.800 -0.448 0.000 1.956 171 Q HA -0.240 4.100 4.340 -0.001 0.000 0.208 171 Q C 2.147 178.074 176.000 -0.123 0.000 0.998 171 Q CA 1.805 57.438 55.803 -0.284 0.000 0.855 171 Q CB 0.037 28.657 28.738 -0.196 0.000 0.928 171 Q HN 0.344 nan 8.270 nan 0.000 0.418 172 Q N 0.027 119.808 119.800 -0.032 0.000 2.082 172 Q HA -0.253 4.086 4.340 -0.001 0.000 0.211 172 Q C 2.323 178.332 176.000 0.015 0.000 1.002 172 Q CA 1.732 57.552 55.803 0.029 0.000 0.868 172 Q CB -0.467 28.351 28.738 0.134 0.000 0.931 172 Q HN 0.457 nan 8.270 nan 0.000 0.414 173 L N 0.117 121.339 121.223 -0.003 0.000 1.990 173 L HA -0.234 4.105 4.340 -0.001 0.000 0.213 173 L C 2.438 179.281 176.870 -0.045 0.000 1.072 173 L CA 1.176 56.031 54.840 0.025 0.000 0.755 173 L CB -0.593 41.394 42.059 -0.120 0.000 0.889 173 L HN 0.104 nan 8.230 nan 0.000 0.432 174 V N 0.193 120.035 119.914 -0.120 0.000 2.867 174 V HA -0.242 3.877 4.120 -0.001 0.000 0.260 174 V C 1.302 177.325 176.094 -0.119 0.000 1.099 174 V CA 2.175 64.388 62.300 -0.145 0.000 1.122 174 V CB -0.980 30.757 31.823 -0.143 0.000 0.708 174 V HN 0.644 nan 8.190 nan 0.000 0.490 175 N N -0.944 117.701 118.700 -0.092 0.000 2.257 175 N HA 0.098 4.838 4.740 -0.001 0.000 0.200 175 N C 1.142 176.573 175.510 -0.132 0.000 1.163 175 N CA 0.146 53.146 53.050 -0.084 0.000 0.891 175 N CB 0.250 38.702 38.487 -0.058 0.000 1.067 175 N HN 0.377 nan 8.380 nan 0.000 0.497 176 N N -0.515 118.062 118.700 -0.204 0.000 2.166 176 N HA 0.130 4.870 4.740 -0.001 0.000 0.213 176 N C -0.486 174.584 175.510 -0.734 0.000 1.222 176 N CA 0.293 53.079 53.050 -0.441 0.000 0.900 176 N CB 0.729 38.907 38.487 -0.515 0.000 1.055 176 N HN 0.239 nan 8.380 nan 0.000 0.515 177 Y N -0.121 120.136 120.300 -0.073 0.000 2.779 177 Y HA 0.263 4.813 4.550 -0.001 0.000 0.251 177 Y C 1.163 176.999 175.900 -0.106 0.000 1.145 177 Y CA -0.373 57.677 58.100 -0.083 0.000 1.201 177 Y CB 1.017 39.422 38.460 -0.091 0.000 1.281 177 Y HN -0.001 nan 8.280 nan 0.000 0.563 178 G N 1.646 110.434 108.800 -0.020 0.000 2.321 178 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.287 178 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.287 178 G C -0.107 174.739 174.900 -0.090 0.000 1.018 178 G CA 0.316 45.390 45.100 -0.044 0.000 0.855 178 G HN 0.275 nan 8.290 nan 0.000 0.507 179 L N -0.488 120.639 121.223 -0.161 0.000 2.416 179 L HA 0.560 4.899 4.340 -0.001 0.000 0.272 179 L C 0.988 177.676 176.870 -0.304 0.000 1.161 179 L CA -0.369 54.258 54.840 -0.357 0.000 0.845 179 L CB -0.447 41.300 42.059 -0.519 0.000 1.119 179 L HN 0.622 nan 8.230 nan 0.000 0.464 180 Y N 2.313 122.575 120.300 -0.064 0.000 4.272 180 Y HA -0.247 4.303 4.550 -0.000 0.000 0.232 180 Y C 0.080 175.983 175.900 0.006 0.000 1.149 180 Y CA 0.683 58.761 58.100 -0.038 0.000 1.961 180 Y CB -2.198 36.244 38.460 -0.029 0.000 1.611 180 Y HN 0.599 nan 8.280 nan 0.000 0.682 181 K N 0.076 120.529 120.400 0.089 0.000 2.616 181 K HA 0.582 4.901 4.320 -0.001 0.000 0.241 181 K C 0.846 177.473 176.600 0.045 0.000 0.961 181 K CA 0.045 56.392 56.287 0.099 0.000 0.942 181 K CB 1.695 34.244 32.500 0.082 0.000 1.153 181 K HN 0.363 nan 8.250 nan 0.000 0.452 182 G N 1.188 110.016 108.800 0.046 0.000 2.662 182 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.236 182 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.236 182 G C 0.909 175.796 174.900 -0.021 0.000 1.212 182 G CA 0.142 45.249 45.100 0.013 0.000 0.968 182 G HN 0.484 nan 8.290 nan 0.000 0.576 183 T N -0.940 113.588 114.554 -0.043 0.000 3.067 183 T HA 0.340 4.689 4.350 -0.001 0.000 0.261 183 T C 1.382 175.988 174.700 -0.158 0.000 1.110 183 T CA 1.518 63.564 62.100 -0.090 0.000 1.113 183 T CB -0.104 68.731 68.868 -0.053 0.000 0.917 183 T HN 1.046 nan 8.240 nan 0.000 0.499 184 S N 3.042 118.676 115.700 -0.110 0.000 2.519 184 S HA 0.226 4.696 4.470 -0.001 0.000 0.310 184 S C 0.866 175.367 174.600 -0.164 0.000 1.201 184 S CA -0.231 57.886 58.200 -0.139 0.000 1.179 184 S CB -0.095 63.031 63.200 -0.122 0.000 1.104 184 S HN 0.801 nan 8.310 nan 0.000 0.527 185 K N 2.537 122.786 120.400 -0.251 0.000 2.564 185 K HA 0.065 4.385 4.320 -0.001 0.000 0.177 185 K C -1.258 175.341 176.600 -0.002 0.000 1.518 185 K CA -0.296 55.920 56.287 -0.117 0.000 1.076 185 K CB 0.191 32.626 32.500 -0.109 0.000 1.335 185 K HN 0.548 nan 8.250 nan 0.000 0.571 186 Y N -0.037 120.291 120.300 0.046 0.000 2.462 186 Y HA 0.667 5.216 4.550 -0.001 0.000 0.346 186 Y C 0.445 176.341 175.900 -0.006 0.000 0.976 186 Y CA -0.922 57.200 58.100 0.035 0.000 1.044 186 Y CB 2.756 41.236 38.460 0.033 0.000 1.230 186 Y HN 0.210 nan 8.280 nan 0.000 0.455 187 G N 2.361 111.257 108.800 0.159 0.000 2.341 187 G HA2 0.374 4.334 3.960 -0.001 0.000 0.293 187 G HA3 0.374 4.334 3.960 -0.001 0.000 0.293 187 G C -2.270 172.647 174.900 0.028 0.000 1.298 187 G CA -1.066 44.066 45.100 0.053 0.000 0.868 187 G HN 0.285 nan 8.290 nan 0.000 0.540 188 K N -0.820 119.575 120.400 -0.010 0.000 2.509 188 K HA 0.658 4.978 4.320 -0.001 0.000 0.266 188 K C -1.157 175.412 176.600 -0.052 0.000 0.987 188 K CA -0.776 55.499 56.287 -0.020 0.000 0.868 188 K CB 2.501 34.990 32.500 -0.017 0.000 1.421 188 K HN 0.484 nan 8.250 nan 0.000 0.444 189 I N 2.757 123.291 120.570 -0.060 0.000 2.448 189 I HA 0.348 4.518 4.170 -0.001 0.000 0.281 189 I C -0.020 176.045 176.117 -0.086 0.000 1.027 189 I CA -0.724 60.520 61.300 -0.093 0.000 1.111 189 I CB 1.413 39.344 38.000 -0.116 0.000 1.236 189 I HN 0.441 nan 8.210 nan 0.000 0.452 190 I N 7.053 127.572 120.570 -0.085 0.000 2.315 190 I HA 0.511 4.681 4.170 -0.001 0.000 0.291 190 I C -0.804 175.252 176.117 -0.102 0.000 1.006 190 I CA -0.347 60.908 61.300 -0.076 0.000 1.265 190 I CB 0.858 38.827 38.000 -0.052 0.000 1.387 190 I HN 0.451 nan 8.210 nan 0.000 0.475 191 I N 7.075 127.586 120.570 -0.098 0.000 2.321 191 I HA 0.337 4.506 4.170 -0.001 0.000 0.291 191 I C -0.195 175.873 176.117 -0.082 0.000 0.998 191 I CA -0.585 60.649 61.300 -0.110 0.000 1.227 191 I CB 0.656 38.593 38.000 -0.104 0.000 1.368 191 I HN 0.558 nan 8.210 nan 0.000 0.466 192 N N 6.828 125.475 118.700 -0.088 0.000 2.479 192 N HA 0.397 5.137 4.740 -0.001 0.000 0.285 192 N C 0.210 175.690 175.510 -0.050 0.000 1.075 192 N CA -0.353 52.660 53.050 -0.061 0.000 0.967 192 N CB 2.777 41.229 38.487 -0.060 0.000 1.137 192 N HN 0.584 nan 8.380 nan 0.000 0.472 193 L N 0.805 122.008 121.223 -0.033 0.000 2.758 193 L HA 0.236 4.576 4.340 -0.001 0.000 0.234 193 L C 0.504 177.364 176.870 -0.016 0.000 1.049 193 L CA 0.394 55.219 54.840 -0.025 0.000 0.908 193 L CB 0.144 42.190 42.059 -0.021 0.000 1.362 193 L HN 0.552 nan 8.230 nan 0.000 0.499 194 K N -2.011 118.381 120.400 -0.014 0.000 2.556 194 K HA 0.282 4.602 4.320 -0.001 0.000 0.289 194 K C -0.740 175.856 176.600 -0.007 0.000 1.040 194 K CA -0.848 55.434 56.287 -0.008 0.000 0.894 194 K CB 0.985 33.482 32.500 -0.006 0.000 1.547 194 K HN -0.350 nan 8.250 nan 0.000 0.417 195 D N 1.102 121.499 120.400 -0.004 0.000 2.357 195 D HA -0.140 4.499 4.640 -0.001 0.000 0.216 195 D C 0.256 176.555 176.300 -0.003 0.000 0.973 195 D CA 1.515 55.514 54.000 -0.002 0.000 0.912 195 D CB 0.292 41.092 40.800 -0.000 0.000 0.900 195 D HN 0.611 nan 8.370 nan 0.000 0.501 196 E N -0.235 119.963 120.200 -0.004 0.000 3.313 196 E HA 0.044 4.393 4.350 -0.001 0.000 0.164 196 E C -0.578 176.018 176.600 -0.007 0.000 0.947 196 E CA -0.378 56.019 56.400 -0.005 0.000 1.390 196 E CB -0.870 28.828 29.700 -0.003 0.000 1.058 196 E HN -0.096 nan 8.360 nan 0.000 0.436 197 N N 1.827 120.521 118.700 -0.010 0.000 2.352 197 N HA 0.294 5.033 4.740 -0.001 0.000 0.291 197 N C -1.397 174.102 175.510 -0.018 0.000 1.040 197 N CA -0.191 52.852 53.050 -0.012 0.000 0.864 197 N CB 1.901 40.382 38.487 -0.010 0.000 1.440 197 N HN 0.249 nan 8.380 nan 0.000 0.483 198 K N 0.434 120.822 120.400 -0.020 0.000 2.502 198 K HA 0.534 4.854 4.320 -0.001 0.000 0.257 198 K C -1.468 175.115 176.600 -0.028 0.000 0.938 198 K CA -0.807 55.463 56.287 -0.028 0.000 0.819 198 K CB 1.596 34.079 32.500 -0.029 0.000 1.333 198 K HN -0.007 nan 8.250 nan 0.000 0.434 199 V N 1.644 121.537 119.914 -0.036 0.000 2.483 199 V HA 0.352 4.472 4.120 -0.001 0.000 0.295 199 V C -0.314 175.756 176.094 -0.040 0.000 1.035 199 V CA -0.658 61.622 62.300 -0.033 0.000 0.896 199 V CB 1.403 33.207 31.823 -0.032 0.000 0.986 199 V HN 0.816 nan 8.190 nan 0.000 0.447 200 E N 3.509 123.690 120.200 -0.031 0.000 2.221 200 E HA 0.701 5.051 4.350 -0.001 0.000 0.268 200 E C -1.372 175.212 176.600 -0.028 0.000 0.933 200 E CA -0.697 55.684 56.400 -0.032 0.000 0.809 200 E CB 2.210 31.894 29.700 -0.026 0.000 1.190 200 E HN 0.544 nan 8.360 nan 0.000 0.406 201 I N 2.429 122.982 120.570 -0.028 0.000 2.534 201 I HA 0.132 4.302 4.170 -0.001 0.000 0.286 201 I C -0.894 175.222 176.117 -0.002 0.000 1.094 201 I CA -0.886 60.405 61.300 -0.015 0.000 1.055 201 I CB 1.837 39.827 38.000 -0.016 0.000 1.225 201 I HN 0.438 nan 8.210 nan 0.000 0.435 202 D N 5.173 125.576 120.400 0.004 0.000 2.389 202 D HA 0.229 4.868 4.640 -0.001 0.000 0.247 202 D C 0.584 176.922 176.300 0.064 0.000 1.128 202 D CA 0.182 54.195 54.000 0.023 0.000 0.884 202 D CB 1.595 42.398 40.800 0.006 0.000 1.194 202 D HN 0.434 nan 8.370 nan 0.000 0.441 203 L N 2.847 124.135 121.223 0.108 0.000 2.375 203 L HA 0.186 4.526 4.340 -0.001 0.000 0.215 203 L C 2.427 179.466 176.870 0.280 0.000 1.108 203 L CA 0.609 55.572 54.840 0.205 0.000 0.830 203 L CB -0.037 42.109 42.059 0.146 0.000 0.959 203 L HN 0.630 nan 8.230 nan 0.000 0.457 204 G N -0.662 108.274 108.800 0.226 0.000 2.485 204 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.221 204 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.221 204 G C 0.168 175.104 174.900 0.060 0.000 1.115 204 G CA 0.890 46.144 45.100 0.257 0.000 0.751 204 G HN 0.361 nan 8.290 nan 0.000 0.567 205 D N -0.774 119.583 120.400 -0.071 0.000 2.365 205 D HA 0.179 4.818 4.640 -0.001 0.000 0.235 205 D C -0.066 176.115 176.300 -0.199 0.000 1.368 205 D CA -0.747 53.076 54.000 -0.295 0.000 1.001 205 D CB 0.270 40.654 40.800 -0.693 0.000 1.364 205 D HN 0.333 nan 8.370 nan 0.000 0.577 206 K N 2.219 122.512 120.400 -0.179 0.000 2.579 206 K HA -0.023 4.296 4.320 -0.001 0.000 0.277 206 K C 0.364 176.885 176.600 -0.132 0.000 0.985 206 K CA -0.182 56.044 56.287 -0.103 0.000 1.088 206 K CB 0.047 32.390 32.500 -0.260 0.000 0.836 206 K HN 0.397 nan 8.250 nan 0.000 0.487 207 L N 0.643 121.840 121.223 -0.044 0.000 2.660 207 L HA -0.016 4.324 4.340 -0.001 0.000 0.272 207 L C 0.069 176.838 176.870 -0.168 0.000 1.194 207 L CA 0.322 55.116 54.840 -0.078 0.000 0.945 207 L CB -0.466 41.591 42.059 -0.003 0.000 1.212 207 L HN 0.533 nan 8.230 nan 0.000 0.490 208 Q N 2.478 122.091 119.800 -0.312 0.000 2.469 208 Q HA -0.009 4.330 4.340 -0.001 0.000 0.279 208 Q C 0.687 176.417 176.000 -0.450 0.000 1.097 208 Q CA 0.693 56.097 55.803 -0.665 0.000 0.951 208 Q CB 0.206 28.554 28.738 -0.650 0.000 1.297 208 Q HN 0.807 nan 8.270 nan 0.000 0.465 209 F N 0.262 120.221 119.950 0.016 0.000 2.365 209 F HA -0.168 4.359 4.527 -0.001 0.000 0.300 209 F C 2.166 177.999 175.800 0.055 0.000 1.090 209 F CA 0.825 58.846 58.000 0.034 0.000 1.408 209 F CB -0.545 38.470 39.000 0.024 0.000 1.060 209 F HN 0.612 nan 8.300 nan 0.000 0.534 210 E N 2.615 122.941 120.200 0.210 0.000 2.110 210 E HA -0.272 4.078 4.350 -0.001 0.000 0.193 210 E C 2.058 178.723 176.600 0.108 0.000 0.988 210 E CA 1.446 57.945 56.400 0.164 0.000 0.804 210 E CB -0.555 29.221 29.700 0.126 0.000 0.745 210 E HN 0.529 nan 8.360 nan 0.000 0.458 211 R N -0.394 120.144 120.500 0.062 0.000 2.313 211 R HA 0.157 4.496 4.340 -0.001 0.000 0.199 211 R C 2.330 178.672 176.300 0.071 0.000 0.958 211 R CA 0.292 56.425 56.100 0.054 0.000 1.047 211 R CB -0.124 30.191 30.300 0.025 0.000 0.955 211 R HN 0.190 nan 8.270 nan 0.000 0.481 212 M N -0.869 118.791 119.600 0.100 0.000 2.358 212 M HA -0.042 4.438 4.480 -0.001 0.000 0.264 212 M C 1.847 178.209 176.300 0.104 0.000 1.064 212 M CA 1.471 56.840 55.300 0.114 0.000 1.093 212 M CB -0.029 32.665 32.600 0.157 0.000 1.401 212 M HN 0.365 nan 8.290 nan 0.000 0.440 213 G N -0.235 108.627 108.800 0.102 0.000 2.598 213 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.215 213 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.215 213 G C 0.439 175.384 174.900 0.077 0.000 1.131 213 G CA 0.041 45.195 45.100 0.090 0.000 0.785 213 G HN 0.316 nan 8.290 nan 0.000 0.539 214 D N 0.176 120.617 120.400 0.068 0.000 2.378 214 D HA 0.280 4.920 4.640 -0.001 0.000 0.238 214 D C 0.275 176.602 176.300 0.045 0.000 1.180 214 D CA 0.320 54.352 54.000 0.054 0.000 0.895 214 D CB 1.586 42.411 40.800 0.042 0.000 1.192 214 D HN 0.216 nan 8.370 nan 0.000 0.438 215 V N -0.382 119.555 119.914 0.038 0.000 3.012 215 V HA 0.631 4.751 4.120 -0.001 0.000 0.307 215 V C -1.472 174.634 176.094 0.020 0.000 1.166 215 V CA -0.993 61.325 62.300 0.030 0.000 0.974 215 V CB 2.109 33.956 31.823 0.040 0.000 1.040 215 V HN 0.328 nan 8.190 nan 0.000 0.428 216 L N 2.716 123.946 121.223 0.011 0.000 2.401 216 L HA 0.630 4.969 4.340 -0.001 0.000 0.266 216 L C -0.674 176.199 176.870 0.006 0.000 0.991 216 L CA -0.560 54.284 54.840 0.005 0.000 0.818 216 L CB 2.333 44.389 42.059 -0.005 0.000 1.321 216 L HN 0.833 nan 8.230 nan 0.000 0.413 217 N N 1.125 119.828 118.700 0.006 0.000 2.411 217 N HA 0.156 4.896 4.740 -0.001 0.000 0.259 217 N C 0.975 176.487 175.510 0.003 0.000 1.103 217 N CA -0.133 52.921 53.050 0.007 0.000 0.954 217 N CB 1.376 39.867 38.487 0.007 0.000 1.085 217 N HN 0.453 nan 8.380 nan 0.000 0.485 218 S N 2.635 118.338 115.700 0.005 0.000 2.372 218 S HA -0.212 4.257 4.470 -0.001 0.000 0.227 218 S C 1.572 176.173 174.600 0.003 0.000 1.044 218 S CA 1.304 59.508 58.200 0.005 0.000 1.050 218 S CB -0.025 63.177 63.200 0.003 0.000 0.901 218 S HN 0.594 nan 8.310 nan 0.000 0.447 219 K N 0.557 120.958 120.400 0.002 0.000 2.211 219 K HA -0.128 4.192 4.320 -0.001 0.000 0.204 219 K C 1.246 177.845 176.600 -0.002 0.000 1.047 219 K CA 1.349 57.636 56.287 0.000 0.000 0.935 219 K CB -0.250 32.251 32.500 0.001 0.000 0.728 219 K HN 0.328 nan 8.250 nan 0.000 0.452 220 D N 0.581 120.979 120.400 -0.003 0.000 2.312 220 D HA -0.036 4.604 4.640 -0.001 0.000 0.211 220 D C 0.583 176.875 176.300 -0.013 0.000 0.964 220 D CA 0.680 54.676 54.000 -0.006 0.000 0.877 220 D CB 0.038 40.835 40.800 -0.005 0.000 0.924 220 D HN 0.190 nan 8.370 nan 0.000 0.515 221 I N 1.960 122.521 120.570 -0.015 0.000 2.349 221 I HA 0.063 4.233 4.170 -0.001 0.000 0.302 221 I C 1.844 177.939 176.117 -0.037 0.000 1.180 221 I CA -0.193 61.090 61.300 -0.028 0.000 1.405 221 I CB 0.397 38.382 38.000 -0.024 0.000 1.474 221 I HN -0.169 nan 8.210 nan 0.000 0.632 222 R N 4.673 125.149 120.500 -0.040 0.000 2.133 222 R HA -0.115 4.224 4.340 -0.001 0.000 0.245 222 R C 0.801 177.054 176.300 -0.079 0.000 1.137 222 R CA 1.649 57.722 56.100 -0.044 0.000 0.947 222 R CB 0.097 30.373 30.300 -0.039 0.000 0.865 222 R HN 0.795 nan 8.270 nan 0.000 0.437 223 G N -1.780 106.950 108.800 -0.118 0.000 2.325 223 G HA2 0.285 4.245 3.960 -0.001 0.000 0.297 223 G HA3 0.285 4.245 3.960 -0.001 0.000 0.297 223 G C -1.421 173.332 174.900 -0.244 0.000 1.448 223 G CA -0.759 44.224 45.100 -0.195 0.000 0.838 223 G HN 0.114 nan 8.290 nan 0.000 0.579 224 I N 0.579 120.967 120.570 -0.304 0.000 2.385 224 I HA 0.573 4.742 4.170 -0.001 0.000 0.294 224 I C 0.163 176.063 176.117 -0.363 0.000 0.988 224 I CA -0.672 60.450 61.300 -0.296 0.000 1.265 224 I CB 1.884 39.708 38.000 -0.294 0.000 1.388 224 I HN 0.295 nan 8.210 nan 0.000 0.480 225 S N 4.443 120.001 115.700 -0.237 0.000 2.552 225 S HA 0.569 5.039 4.470 -0.001 0.000 0.314 225 S C -0.577 173.956 174.600 -0.112 0.000 1.099 225 S CA -0.497 57.616 58.200 -0.144 0.000 1.070 225 S CB 1.666 64.840 63.200 -0.045 0.000 0.998 225 S HN 0.316 nan 8.310 nan 0.000 0.474 226 V N 4.018 123.866 119.914 -0.110 0.000 2.487 226 V HA 0.583 4.703 4.120 -0.001 0.000 0.298 226 V C -0.247 175.782 176.094 -0.108 0.000 1.028 226 V CA -0.554 61.670 62.300 -0.126 0.000 0.860 226 V CB 2.093 33.806 31.823 -0.182 0.000 0.991 226 V HN 0.861 nan 8.190 nan 0.000 0.427 227 T N 5.985 120.490 114.554 -0.082 0.000 2.841 227 T HA 0.668 5.017 4.350 -0.001 0.000 0.283 227 T C -0.459 174.202 174.700 -0.064 0.000 1.000 227 T CA -0.288 61.771 62.100 -0.068 0.000 0.977 227 T CB 1.622 70.468 68.868 -0.037 0.000 0.979 227 T HN 0.406 nan 8.240 nan 0.000 0.446 228 I N 3.880 124.409 120.570 -0.068 0.000 2.448 228 I HA 0.294 4.464 4.170 -0.001 0.000 0.281 228 I C -0.718 175.382 176.117 -0.028 0.000 1.027 228 I CA -0.869 60.395 61.300 -0.061 0.000 1.111 228 I CB 1.216 39.153 38.000 -0.105 0.000 1.236 228 I HN 0.596 nan 8.210 nan 0.000 0.452 229 N N 6.017 124.726 118.700 0.016 0.000 2.458 229 N HA 0.607 5.346 4.740 -0.001 0.000 0.271 229 N C -0.810 174.721 175.510 0.034 0.000 1.210 229 N CA -0.687 52.384 53.050 0.036 0.000 0.978 229 N CB 0.831 39.359 38.487 0.068 0.000 1.206 229 N HN 0.480 nan 8.380 nan 0.000 0.536 230 Q N 0.000 119.821 119.800 0.035 0.000 2.315 230 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 230 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 230 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481