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 225l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNGAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.855 176.300 -0.741 0.000 1.140 1 M CA 0.000 54.817 55.300 -0.805 0.000 0.988 1 M CB 0.000 31.647 32.600 -1.589 0.000 1.302 2 N N 1.891 120.240 118.700 -0.584 0.000 2.972 2 N HA 0.500 5.239 4.740 -0.001 0.000 0.262 2 N C -0.088 175.281 175.510 -0.235 0.000 1.478 2 N CA -0.752 52.139 53.050 -0.266 0.000 0.841 2 N CB 0.368 38.826 38.487 -0.049 0.000 1.512 2 N HN 0.628 nan 8.380 nan 0.000 0.548 3 I N -0.362 120.156 120.570 -0.087 0.000 2.208 3 I HA -0.031 4.138 4.170 -0.001 0.000 0.245 3 I C 1.174 177.111 176.117 -0.299 0.000 1.097 3 I CA 1.457 62.638 61.300 -0.199 0.000 1.363 3 I CB -0.527 37.317 38.000 -0.260 0.000 1.051 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 F N 0.859 120.712 119.950 -0.162 0.000 2.146 4 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 4 F C 2.511 178.332 175.800 0.035 0.000 1.096 4 F CA 1.718 59.651 58.000 -0.112 0.000 1.275 4 F CB -0.740 38.149 39.000 -0.185 0.000 1.008 4 F HN 0.111 nan 8.300 nan 0.000 0.480 5 E N -0.191 120.058 120.200 0.083 0.000 2.106 5 E HA -0.241 4.109 4.350 -0.001 0.000 0.192 5 E C 2.204 178.741 176.600 -0.105 0.000 0.984 5 E CA 1.150 57.536 56.400 -0.022 0.000 0.806 5 E CB -0.227 29.389 29.700 -0.140 0.000 0.750 5 E HN 0.410 nan 8.360 nan 0.000 0.458 6 M N 0.539 119.994 119.600 -0.243 0.000 2.067 6 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 6 M C 2.094 178.305 176.300 -0.148 0.000 1.069 6 M CA 1.519 56.602 55.300 -0.363 0.000 1.117 6 M CB 0.017 32.367 32.600 -0.418 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.343 120.820 121.223 -0.099 0.000 2.141 7 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 7 L C 2.595 179.428 176.870 -0.062 0.000 1.094 7 L CA 1.072 55.856 54.840 -0.093 0.000 0.763 7 L CB -0.562 41.375 42.059 -0.203 0.000 0.908 7 L HN 0.337 nan 8.230 nan 0.000 0.437 8 R N 0.735 121.251 120.500 0.027 0.000 2.120 8 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 8 R C 2.009 178.296 176.300 -0.022 0.000 1.123 8 R CA 1.547 57.618 56.100 -0.048 0.000 0.975 8 R CB -0.415 29.916 30.300 0.051 0.000 0.866 8 R HN 0.276 nan 8.270 nan 0.000 0.446 9 I N 0.341 120.929 120.570 0.030 0.000 2.286 9 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 9 I C 1.376 177.544 176.117 0.084 0.000 1.104 9 I CA 1.413 62.757 61.300 0.075 0.000 1.397 9 I CB -0.205 37.897 38.000 0.169 0.000 1.072 9 I HN 0.180 nan 8.210 nan 0.000 0.417 10 D N 0.304 120.773 120.400 0.114 0.000 2.183 10 D HA -0.113 4.526 4.640 -0.001 0.000 0.203 10 D C 2.018 178.363 176.300 0.075 0.000 0.969 10 D CA 1.008 55.079 54.000 0.118 0.000 0.842 10 D CB 0.023 40.924 40.800 0.168 0.000 0.957 10 D HN 0.348 nan 8.370 nan 0.000 0.484 11 E N -0.095 120.124 120.200 0.033 0.000 2.340 11 E HA 0.235 4.585 4.350 -0.001 0.000 0.198 11 E C 1.359 177.966 176.600 0.010 0.000 0.961 11 E CA 0.465 56.896 56.400 0.052 0.000 0.905 11 E CB 0.844 30.570 29.700 0.045 0.000 0.884 11 E HN 0.169 nan 8.360 nan 0.000 0.491 12 G N 1.682 110.458 108.800 -0.040 0.000 2.782 12 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.228 12 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.228 12 G C -0.961 173.888 174.900 -0.085 0.000 1.372 12 G CA -0.143 44.916 45.100 -0.067 0.000 0.862 12 G HN 0.182 nan 8.290 nan 0.000 0.547 13 L N 0.029 121.200 121.223 -0.087 0.000 2.446 13 L HA 0.823 5.163 4.340 -0.001 0.000 0.268 13 L C -0.093 176.738 176.870 -0.065 0.000 0.975 13 L CA -0.669 54.133 54.840 -0.062 0.000 0.848 13 L CB 1.493 43.522 42.059 -0.050 0.000 1.225 13 L HN 0.750 nan 8.230 nan 0.000 0.410 14 R N 5.738 126.222 120.500 -0.028 0.000 2.513 14 R HA 0.471 4.810 4.340 -0.001 0.000 0.301 14 R C 0.049 176.403 176.300 0.090 0.000 0.968 14 R CA -0.715 55.369 56.100 -0.027 0.000 0.872 14 R CB 1.926 32.096 30.300 -0.216 0.000 1.177 14 R HN 0.726 nan 8.270 nan 0.000 0.444 15 L N 1.374 122.633 121.223 0.060 0.000 2.591 15 L HA 0.136 4.476 4.340 -0.001 0.000 0.228 15 L C 0.464 177.386 176.870 0.086 0.000 1.133 15 L CA 0.553 55.434 54.840 0.068 0.000 0.880 15 L CB -0.199 41.882 42.059 0.038 0.000 1.033 15 L HN 0.362 nan 8.230 nan 0.000 0.450 16 K N 0.587 121.059 120.400 0.120 0.000 2.375 16 K HA 0.431 4.750 4.320 -0.001 0.000 0.249 16 K C -0.321 176.403 176.600 0.208 0.000 0.942 16 K CA -0.601 55.761 56.287 0.124 0.000 0.806 16 K CB 1.608 34.162 32.500 0.091 0.000 1.227 16 K HN -0.129 nan 8.250 nan 0.000 0.430 17 I N 5.154 125.812 120.570 0.146 0.000 2.906 17 I HA -0.052 4.117 4.170 -0.001 0.000 0.302 17 I C -0.218 176.059 176.117 0.267 0.000 1.220 17 I CA 0.676 62.064 61.300 0.147 0.000 1.441 17 I CB -0.240 37.781 38.000 0.035 0.000 1.336 17 I HN 0.653 nan 8.210 nan 0.000 0.565 18 Y N 4.723 125.128 120.300 0.174 0.000 2.615 18 Y HA 0.589 5.138 4.550 -0.001 0.000 0.341 18 Y C -1.236 174.768 175.900 0.173 0.000 1.089 18 Y CA -1.579 56.616 58.100 0.159 0.000 1.049 18 Y CB 0.994 39.509 38.460 0.092 0.000 1.296 18 Y HN 0.261 nan 8.280 nan 0.000 0.470 19 K N 2.929 123.447 120.400 0.197 0.000 2.211 19 K HA 0.171 4.491 4.320 -0.001 0.000 0.275 19 K C -0.700 175.956 176.600 0.093 0.000 1.024 19 K CA -0.688 55.592 56.287 -0.013 0.000 0.887 19 K CB 1.109 33.556 32.500 -0.089 0.000 1.084 19 K HN 0.875 nan 8.250 nan 0.000 0.463 20 D N 1.060 121.437 120.400 -0.039 0.000 2.325 20 D HA -0.104 4.535 4.640 -0.001 0.000 0.262 20 D C 1.043 177.357 176.300 0.024 0.000 1.263 20 D CA -0.053 53.995 54.000 0.080 0.000 1.020 20 D CB -0.027 40.802 40.800 0.049 0.000 1.117 20 D HN 0.425 nan 8.370 nan 0.000 0.545 21 T N -1.888 112.681 114.554 0.024 0.000 3.007 21 T HA -0.103 4.246 4.350 -0.001 0.000 0.270 21 T C 0.927 175.557 174.700 -0.117 0.000 1.107 21 T CA 0.954 63.039 62.100 -0.025 0.000 1.118 21 T CB -0.236 68.634 68.868 0.003 0.000 0.889 21 T HN 0.375 nan 8.240 nan 0.000 0.506 22 E N 0.060 120.118 120.200 -0.236 0.000 2.463 22 E HA 0.250 4.599 4.350 -0.001 0.000 0.193 22 E C 1.394 177.630 176.600 -0.606 0.000 1.041 22 E CA 0.470 56.603 56.400 -0.445 0.000 0.879 22 E CB 0.332 29.637 29.700 -0.658 0.000 0.997 22 E HN 0.589 nan 8.360 nan 0.000 0.478 23 G N 1.468 110.025 108.800 -0.405 0.000 2.132 23 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.234 23 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.234 23 G C -0.334 174.359 174.900 -0.345 0.000 0.989 23 G CA -0.139 44.761 45.100 -0.333 0.000 0.676 23 G HN 0.137 nan 8.290 nan 0.000 0.522 24 Y N -0.403 119.775 120.300 -0.204 0.000 2.310 24 Y HA 0.621 5.170 4.550 -0.001 0.000 0.326 24 Y C 0.726 176.465 175.900 -0.269 0.000 1.151 24 Y CA -2.162 55.794 58.100 -0.241 0.000 1.195 24 Y CB 0.440 38.825 38.460 -0.125 0.000 1.210 24 Y HN 0.160 nan 8.280 nan 0.000 0.483 25 Y N 1.584 121.926 120.300 0.071 0.000 2.569 25 Y HA 0.250 4.799 4.550 -0.001 0.000 0.332 25 Y C 0.633 176.444 175.900 -0.149 0.000 1.120 25 Y CA 0.066 58.131 58.100 -0.058 0.000 1.416 25 Y CB 0.002 38.449 38.460 -0.023 0.000 1.210 25 Y HN 0.514 nan 8.280 nan 0.000 0.528 26 T N 4.511 118.957 114.554 -0.180 0.000 2.865 26 T HA 0.739 5.089 4.350 -0.001 0.000 0.294 26 T C -1.157 173.328 174.700 -0.359 0.000 1.119 26 T CA -0.745 61.146 62.100 -0.348 0.000 1.007 26 T CB 2.205 70.686 68.868 -0.645 0.000 1.225 26 T HN 0.502 nan 8.240 nan 0.000 0.515 27 I N -0.654 119.884 120.570 -0.054 0.000 3.093 27 I HA 0.564 4.734 4.170 -0.001 0.000 0.308 27 I C 0.560 176.844 176.117 0.279 0.000 1.303 27 I CA 0.300 61.708 61.300 0.180 0.000 0.975 27 I CB 1.601 39.685 38.000 0.139 0.000 1.286 27 I HN 0.928 nan 8.210 nan 0.000 0.459 28 G N 4.313 113.272 108.800 0.265 0.000 2.556 28 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.283 28 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.283 28 G C -0.130 174.862 174.900 0.154 0.000 1.177 28 G CA 0.374 45.576 45.100 0.171 0.000 0.978 28 G HN 0.730 nan 8.290 nan 0.000 0.554 29 I N 2.718 123.326 120.570 0.064 0.000 2.448 29 I HA 0.483 4.653 4.170 -0.001 0.000 0.284 29 I C 1.349 177.543 176.117 0.127 0.000 1.135 29 I CA 0.833 62.078 61.300 -0.092 0.000 1.207 29 I CB 0.306 37.925 38.000 -0.636 0.000 1.548 29 I HN 1.801 nan 8.210 nan 0.000 0.543 30 G N 2.765 111.726 108.800 0.268 0.000 2.221 30 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.265 30 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.265 30 G C 0.111 175.156 174.900 0.241 0.000 1.041 30 G CA 0.001 45.303 45.100 0.337 0.000 0.807 30 G HN 0.734 nan 8.290 nan 0.000 0.502 31 H N -0.381 118.760 119.070 0.118 0.000 2.761 31 H HA 0.535 5.091 4.556 -0.001 0.000 0.284 31 H C 0.642 175.958 175.328 -0.020 0.000 1.105 31 H CA -0.889 55.179 56.048 0.033 0.000 1.352 31 H CB 0.506 30.311 29.762 0.072 0.000 1.423 31 H HN 0.375 nan 8.280 nan 0.000 0.464 32 L N 5.775 126.757 121.223 -0.402 0.000 2.462 32 L HA 0.057 4.397 4.340 -0.001 0.000 0.272 32 L C -0.196 176.496 176.870 -0.296 0.000 1.166 32 L CA 0.515 55.189 54.840 -0.276 0.000 0.880 32 L CB 0.193 42.116 42.059 -0.227 0.000 1.142 32 L HN 0.875 nan 8.230 nan 0.000 0.473 33 L N 3.158 124.322 121.223 -0.097 0.000 2.200 33 L HA 0.238 4.577 4.340 -0.001 0.000 0.200 33 L C 0.848 177.692 176.870 -0.044 0.000 1.072 33 L CA 0.786 55.614 54.840 -0.021 0.000 0.787 33 L CB -0.047 42.043 42.059 0.051 0.000 0.957 33 L HN 0.801 nan 8.230 nan 0.000 0.459 34 T N -1.847 112.688 114.554 -0.031 0.000 2.886 34 T HA 0.207 4.557 4.350 -0.001 0.000 0.330 34 T C -0.491 174.127 174.700 -0.137 0.000 1.488 34 T CA -0.650 61.412 62.100 -0.063 0.000 1.054 34 T CB 1.535 70.408 68.868 0.009 0.000 1.348 34 T HN -0.021 nan 8.240 nan 0.000 0.489 35 K N 1.219 121.450 120.400 -0.282 0.000 2.374 35 K HA 0.200 4.519 4.320 -0.001 0.000 0.196 35 K C 0.641 177.151 176.600 -0.150 0.000 1.023 35 K CA -0.107 55.852 56.287 -0.547 0.000 1.103 35 K CB 0.469 32.544 32.500 -0.708 0.000 0.848 35 K HN 0.478 nan 8.250 nan 0.000 0.528 36 S N 1.646 117.339 115.700 -0.013 0.000 2.499 36 S HA 0.205 4.674 4.470 -0.001 0.000 0.279 36 S C -1.745 172.961 174.600 0.177 0.000 1.219 36 S CA -1.536 56.705 58.200 0.067 0.000 1.062 36 S CB 1.115 64.343 63.200 0.046 0.000 0.978 36 S HN -0.102 nan 8.310 nan 0.000 0.489 37 P HA -0.030 nan 4.420 nan 0.000 0.222 37 P C 0.343 177.831 177.300 0.312 0.000 1.142 37 P CA 0.618 63.820 63.100 0.169 0.000 0.788 37 P CB -0.077 31.684 31.700 0.101 0.000 0.767 38 S N -0.238 115.610 115.700 0.247 0.000 2.465 38 S HA 0.204 4.673 4.470 -0.001 0.000 0.279 38 S C 0.996 175.605 174.600 0.014 0.000 1.201 38 S CA -0.728 57.563 58.200 0.151 0.000 1.053 38 S CB 0.073 63.309 63.200 0.060 0.000 0.953 38 S HN -0.130 nan 8.310 nan 0.000 0.488 39 L N 5.990 127.137 121.223 -0.127 0.000 2.275 39 L HA 0.055 4.394 4.340 -0.001 0.000 0.215 39 L C 1.763 178.462 176.870 -0.284 0.000 1.119 39 L CA 1.648 56.194 54.840 -0.490 0.000 0.790 39 L CB -0.520 41.351 42.059 -0.313 0.000 0.919 39 L HN 0.622 nan 8.230 nan 0.000 0.443 40 N N -0.076 118.544 118.700 -0.133 0.000 2.171 40 N HA -0.046 4.694 4.740 -0.001 0.000 0.184 40 N C 1.843 177.305 175.510 -0.080 0.000 1.021 40 N CA 1.349 54.346 53.050 -0.088 0.000 0.854 40 N CB -0.242 38.219 38.487 -0.044 0.000 0.994 40 N HN 0.464 nan 8.380 nan 0.000 0.426 41 A N 1.015 123.798 122.820 -0.062 0.000 1.972 41 A HA 0.013 4.332 4.320 -0.001 0.000 0.219 41 A C 2.335 179.883 177.584 -0.060 0.000 1.169 41 A CA 1.831 53.845 52.037 -0.038 0.000 0.635 41 A CB -0.630 18.367 19.000 -0.004 0.000 0.810 41 A HN 0.316 nan 8.150 nan 0.000 0.446 42 A N -0.238 122.503 122.820 -0.131 0.000 1.873 42 A HA -0.129 4.191 4.320 -0.001 0.000 0.215 42 A C 2.106 179.619 177.584 -0.118 0.000 1.186 42 A CA 1.824 53.767 52.037 -0.157 0.000 0.616 42 A CB -0.422 18.316 19.000 -0.437 0.000 0.823 42 A HN 0.495 nan 8.150 nan 0.000 0.442 43 K N -0.266 120.049 120.400 -0.142 0.000 2.097 43 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 43 K C 2.467 179.038 176.600 -0.049 0.000 1.049 43 K CA 1.359 57.593 56.287 -0.088 0.000 0.933 43 K CB -0.160 32.287 32.500 -0.088 0.000 0.717 43 K HN 0.501 nan 8.250 nan 0.000 0.442 44 S N 0.890 116.563 115.700 -0.045 0.000 2.345 44 S HA -0.165 4.304 4.470 -0.001 0.000 0.220 44 S C 1.789 176.380 174.600 -0.014 0.000 1.031 44 S CA 1.156 59.341 58.200 -0.026 0.000 0.996 44 S CB -0.152 63.034 63.200 -0.022 0.000 0.882 44 S HN 0.185 nan 8.310 nan 0.000 0.445 45 E N 0.933 121.125 120.200 -0.013 0.000 2.097 45 E HA -0.160 4.190 4.350 -0.001 0.000 0.196 45 E C 2.083 178.694 176.600 0.020 0.000 1.000 45 E CA 1.162 57.566 56.400 0.006 0.000 0.804 45 E CB -0.727 28.978 29.700 0.009 0.000 0.740 45 E HN 0.510 nan 8.360 nan 0.000 0.454 46 L N 1.830 123.059 121.223 0.010 0.000 2.017 46 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 46 L C 1.581 178.453 176.870 0.004 0.000 1.073 46 L CA 1.939 56.789 54.840 0.016 0.000 0.745 46 L CB -0.529 41.533 42.059 0.005 0.000 0.894 46 L HN -0.088 nan 8.230 nan 0.000 0.432 47 D N -0.311 120.088 120.400 -0.003 0.000 2.144 47 D HA -0.234 4.406 4.640 -0.001 0.000 0.199 47 D C 2.123 178.422 176.300 -0.001 0.000 0.984 47 D CA 1.481 55.478 54.000 -0.004 0.000 0.834 47 D CB -0.077 40.719 40.800 -0.007 0.000 0.955 47 D HN 0.453 nan 8.370 nan 0.000 0.465 48 K N 0.646 121.047 120.400 0.002 0.000 2.097 48 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 48 K C 1.924 178.529 176.600 0.008 0.000 1.050 48 K CA 1.225 57.515 56.287 0.005 0.000 0.938 48 K CB 0.023 32.527 32.500 0.007 0.000 0.718 48 K HN 0.015 nan 8.250 nan 0.000 0.442 49 A N 0.937 123.764 122.820 0.013 0.000 1.929 49 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 49 A C 1.930 179.503 177.584 -0.017 0.000 1.176 49 A CA 0.891 52.931 52.037 0.006 0.000 0.628 49 A CB -0.207 18.803 19.000 0.016 0.000 0.816 49 A HN 0.291 nan 8.150 nan 0.000 0.444 50 I N -1.471 119.090 120.570 -0.016 0.000 2.703 50 I HA 0.110 4.279 4.170 -0.001 0.000 0.259 50 I C 1.853 177.965 176.117 -0.008 0.000 1.151 50 I CA 1.416 62.706 61.300 -0.017 0.000 1.470 50 I CB -1.293 36.699 38.000 -0.013 0.000 1.112 50 I HN 0.521 nan 8.210 nan 0.000 0.437 51 G N 2.435 111.232 108.800 -0.005 0.000 2.131 51 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.223 51 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.223 51 G C 0.401 175.300 174.900 -0.003 0.000 0.990 51 G CA 0.393 45.492 45.100 -0.003 0.000 0.671 51 G HN 0.582 nan 8.290 nan 0.000 0.521 52 R N -1.978 118.520 120.500 -0.003 0.000 2.747 52 R HA 0.529 4.868 4.340 -0.001 0.000 0.272 52 R C -1.332 174.966 176.300 -0.003 0.000 1.032 52 R CA -0.986 55.112 56.100 -0.003 0.000 0.896 52 R CB 0.135 30.434 30.300 -0.002 0.000 1.253 52 R HN -0.008 nan 8.270 nan 0.000 0.461 53 N N 0.045 118.743 118.700 -0.003 0.000 2.415 53 N HA 0.209 4.948 4.740 -0.001 0.000 0.250 53 N C -0.153 175.354 175.510 -0.003 0.000 1.127 53 N CA -0.255 52.792 53.050 -0.004 0.000 0.945 53 N CB 0.670 39.154 38.487 -0.005 0.000 1.196 53 N HN 0.511 nan 8.380 nan 0.000 0.499 54 C N 1.400 120.698 119.300 -0.004 0.000 2.504 54 C HA 0.200 4.660 4.460 -0.001 0.000 0.279 54 C C 0.945 175.934 174.990 -0.002 0.000 1.358 54 C CA -0.259 58.758 59.018 -0.001 0.000 1.747 54 C CB -1.381 26.360 27.740 0.000 0.000 2.037 54 C HN 0.934 nan 8.230 nan 0.000 0.503 55 N N 0.080 118.775 118.700 -0.007 0.000 2.696 55 N HA -0.121 4.618 4.740 -0.001 0.000 0.256 55 N C 0.721 176.227 175.510 -0.007 0.000 1.031 55 N CA 1.214 54.258 53.050 -0.010 0.000 0.730 55 N CB -1.241 37.242 38.487 -0.005 0.000 0.894 55 N HN 0.848 nan 8.380 nan 0.000 0.544 56 G N -1.771 107.021 108.800 -0.012 0.000 2.200 56 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.268 56 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.268 56 G C 0.089 175.000 174.900 0.018 0.000 0.986 56 G CA 0.800 45.896 45.100 -0.006 0.000 0.677 56 G HN 0.949 nan 8.290 nan 0.000 0.532 57 V N 1.514 121.438 119.914 0.017 0.000 2.656 57 V HA 0.784 4.903 4.120 -0.001 0.000 0.307 57 V C 0.471 176.579 176.094 0.023 0.000 1.051 57 V CA -0.434 61.882 62.300 0.026 0.000 0.893 57 V CB 1.967 33.803 31.823 0.021 0.000 0.999 57 V HN 0.641 nan 8.190 nan 0.000 0.426 58 I N 0.832 121.421 120.570 0.031 0.000 3.206 58 I HA 0.894 5.064 4.170 -0.001 0.000 0.313 58 I C 0.076 176.207 176.117 0.025 0.000 1.103 58 I CA -0.627 60.688 61.300 0.025 0.000 0.985 58 I CB 2.569 40.584 38.000 0.026 0.000 1.240 58 I HN 0.660 nan 8.210 nan 0.000 0.464 59 T N -1.173 113.392 114.554 0.020 0.000 2.927 59 T HA 0.332 4.682 4.350 -0.001 0.000 0.281 59 T C 0.738 175.451 174.700 0.023 0.000 0.998 59 T CA -0.564 61.547 62.100 0.018 0.000 1.019 59 T CB 1.967 70.842 68.868 0.013 0.000 1.061 59 T HN 0.889 nan 8.240 nan 0.000 0.518 60 K N 0.323 120.735 120.400 0.021 0.000 2.044 60 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 60 K C 1.572 178.191 176.600 0.032 0.000 1.049 60 K CA 2.107 58.409 56.287 0.026 0.000 0.927 60 K CB -0.435 32.076 32.500 0.018 0.000 0.713 60 K HN 0.693 nan 8.250 nan 0.000 0.443 61 D N 0.379 120.793 120.400 0.023 0.000 2.116 61 D HA -0.159 4.481 4.640 -0.001 0.000 0.193 61 D C 1.673 177.990 176.300 0.029 0.000 0.998 61 D CA 1.482 55.495 54.000 0.022 0.000 0.836 61 D CB 0.065 40.872 40.800 0.012 0.000 0.951 61 D HN 0.329 nan 8.370 nan 0.000 0.449 62 E N -0.113 120.101 120.200 0.024 0.000 2.077 62 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 62 E C 2.073 178.691 176.600 0.031 0.000 0.989 62 E CA 0.964 57.376 56.400 0.019 0.000 0.800 62 E CB -0.094 29.612 29.700 0.009 0.000 0.746 62 E HN 0.253 nan 8.360 nan 0.000 0.452 63 A N 1.216 124.064 122.820 0.046 0.000 1.933 63 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 63 A C 1.890 179.555 177.584 0.134 0.000 1.175 63 A CA 1.495 53.574 52.037 0.070 0.000 0.628 63 A CB -0.352 18.685 19.000 0.062 0.000 0.814 63 A HN 0.150 nan 8.150 nan 0.000 0.444 64 E N -0.738 119.542 120.200 0.135 0.000 2.208 64 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 64 E C 2.014 178.723 176.600 0.182 0.000 0.988 64 E CA 1.118 57.640 56.400 0.204 0.000 0.828 64 E CB -0.031 29.748 29.700 0.132 0.000 0.763 64 E HN 0.659 nan 8.360 nan 0.000 0.478 65 K N 0.773 121.237 120.400 0.106 0.000 2.031 65 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 65 K C 1.995 178.654 176.600 0.099 0.000 1.049 65 K CA 0.732 57.064 56.287 0.076 0.000 0.939 65 K CB 0.047 32.567 32.500 0.033 0.000 0.717 65 K HN 0.059 nan 8.250 nan 0.000 0.438 66 L N 0.289 121.558 121.223 0.075 0.000 2.083 66 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 66 L C 2.415 179.439 176.870 0.257 0.000 1.083 66 L CA 0.887 55.746 54.840 0.033 0.000 0.752 66 L CB -0.492 41.457 42.059 -0.183 0.000 0.899 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 F N 1.458 121.505 119.950 0.162 0.000 2.102 67 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 67 F C 2.429 178.433 175.800 0.340 0.000 1.105 67 F CA 1.387 59.562 58.000 0.292 0.000 1.239 67 F CB -0.590 38.571 39.000 0.268 0.000 0.991 67 F HN 0.109 nan 8.300 nan 0.000 0.474 68 N N 0.561 119.430 118.700 0.282 0.000 2.104 68 N HA -0.197 4.543 4.740 -0.001 0.000 0.190 68 N C 1.858 177.469 175.510 0.169 0.000 1.024 68 N CA 1.607 54.769 53.050 0.186 0.000 0.853 68 N CB -0.551 37.980 38.487 0.075 0.000 1.008 68 N HN 0.507 nan 8.380 nan 0.000 0.424 69 Q N 0.247 120.142 119.800 0.158 0.000 2.084 69 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 69 Q C 1.104 177.197 176.000 0.155 0.000 0.978 69 Q CA 1.098 56.977 55.803 0.127 0.000 0.844 69 Q CB -0.002 28.795 28.738 0.099 0.000 0.898 69 Q HN 0.338 nan 8.270 nan 0.000 0.426 70 D N -0.077 120.470 120.400 0.245 0.000 2.144 70 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 70 D C 1.964 178.423 176.300 0.264 0.000 0.978 70 D CA 0.812 54.962 54.000 0.249 0.000 0.833 70 D CB -0.068 40.936 40.800 0.340 0.000 0.961 70 D HN 0.043 nan 8.370 nan 0.000 0.470 71 V N 1.027 121.089 119.914 0.245 0.000 2.358 71 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 71 V C 2.129 178.239 176.094 0.027 0.000 1.047 71 V CA 1.802 64.131 62.300 0.048 0.000 1.035 71 V CB -0.428 31.125 31.823 -0.449 0.000 0.658 71 V HN 0.088 nan 8.190 nan 0.000 0.452 72 D N 0.296 120.730 120.400 0.056 0.000 2.104 72 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 72 D C 2.125 178.440 176.300 0.026 0.000 0.994 72 D CA 1.613 55.638 54.000 0.041 0.000 0.830 72 D CB -0.166 40.668 40.800 0.057 0.000 0.959 72 D HN 0.365 nan 8.370 nan 0.000 0.452 73 A N 0.418 123.265 122.820 0.044 0.000 1.908 73 A HA -0.002 4.318 4.320 -0.001 0.000 0.218 73 A C 2.369 179.957 177.584 0.007 0.000 1.181 73 A CA 2.329 54.380 52.037 0.023 0.000 0.627 73 A CB -1.102 17.914 19.000 0.028 0.000 0.818 73 A HN 0.334 nan 8.150 nan 0.000 0.445 74 A N -0.553 122.286 122.820 0.032 0.000 1.858 74 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 74 A C 2.247 179.813 177.584 -0.032 0.000 1.190 74 A CA 1.835 53.888 52.037 0.026 0.000 0.617 74 A CB -1.105 17.965 19.000 0.117 0.000 0.827 74 A HN 0.406 nan 8.150 nan 0.000 0.443 75 V N 0.041 119.925 119.914 -0.050 0.000 2.252 75 V HA -0.320 3.799 4.120 -0.001 0.000 0.249 75 V C 2.686 178.689 176.094 -0.151 0.000 1.056 75 V CA 2.472 64.693 62.300 -0.133 0.000 1.022 75 V CB -0.823 30.941 31.823 -0.098 0.000 0.641 75 V HN 0.533 nan 8.190 nan 0.000 0.445 76 R N -0.200 120.250 120.500 -0.082 0.000 2.096 76 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 76 R C 2.446 178.703 176.300 -0.072 0.000 1.127 76 R CA 1.358 57.416 56.100 -0.070 0.000 0.968 76 R CB -0.795 29.484 30.300 -0.035 0.000 0.861 76 R HN 0.624 nan 8.270 nan 0.000 0.440 77 G N 1.156 109.920 108.800 -0.060 0.000 2.421 77 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 77 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 77 G C 1.433 176.292 174.900 -0.068 0.000 1.171 77 G CA 0.605 45.675 45.100 -0.050 0.000 0.775 77 G HN 0.167 nan 8.290 nan 0.000 0.543 78 I N 0.522 121.029 120.570 -0.106 0.000 2.163 78 I HA -0.160 4.009 4.170 -0.001 0.000 0.243 78 I C 2.601 178.633 176.117 -0.142 0.000 1.085 78 I CA 0.869 62.090 61.300 -0.133 0.000 1.347 78 I CB -0.187 37.663 38.000 -0.249 0.000 1.044 78 I HN 0.124 nan 8.210 nan 0.000 0.408 79 L N -0.122 120.989 121.223 -0.186 0.000 2.362 79 L HA -0.133 4.206 4.340 -0.001 0.000 0.219 79 L C 2.430 179.262 176.870 -0.063 0.000 1.134 79 L CA 0.941 55.700 54.840 -0.136 0.000 0.807 79 L CB -0.490 41.481 42.059 -0.146 0.000 0.927 79 L HN 0.200 nan 8.230 nan 0.000 0.447 80 R N -0.701 119.767 120.500 -0.054 0.000 2.265 80 R HA 0.067 4.407 4.340 -0.001 0.000 0.194 80 R C 0.731 177.019 176.300 -0.020 0.000 0.931 80 R CA -0.146 55.937 56.100 -0.030 0.000 1.032 80 R CB 0.159 30.442 30.300 -0.028 0.000 0.980 80 R HN 0.211 nan 8.270 nan 0.000 0.497 81 N N 1.033 119.719 118.700 -0.022 0.000 2.411 81 N HA 0.043 4.782 4.740 -0.001 0.000 0.259 81 N C 0.573 176.084 175.510 0.002 0.000 1.103 81 N CA 0.111 53.155 53.050 -0.009 0.000 0.954 81 N CB 1.633 40.114 38.487 -0.009 0.000 1.085 81 N HN 0.064 nan 8.380 nan 0.000 0.485 82 A N 4.758 127.581 122.820 0.004 0.000 1.986 82 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 82 A C 2.024 179.618 177.584 0.016 0.000 1.171 82 A CA 1.579 53.622 52.037 0.010 0.000 0.640 82 A CB -0.083 18.922 19.000 0.007 0.000 0.811 82 A HN 0.742 nan 8.150 nan 0.000 0.451 83 K N -0.791 119.619 120.400 0.017 0.000 2.137 83 K HA 0.216 4.535 4.320 -0.001 0.000 0.202 83 K C 1.732 178.352 176.600 0.034 0.000 1.052 83 K CA 0.782 57.082 56.287 0.022 0.000 0.961 83 K CB -0.126 32.387 32.500 0.021 0.000 0.741 83 K HN 0.483 nan 8.250 nan 0.000 0.452 84 L N 0.351 121.594 121.223 0.034 0.000 2.202 84 L HA 0.011 4.350 4.340 -0.001 0.000 0.205 84 L C 2.375 179.296 176.870 0.085 0.000 1.083 84 L CA 0.686 55.558 54.840 0.054 0.000 0.790 84 L CB -0.311 41.770 42.059 0.037 0.000 0.942 84 L HN 0.095 nan 8.230 nan 0.000 0.452 85 K N 0.818 121.253 120.400 0.058 0.000 2.020 85 K HA -0.191 4.128 4.320 -0.001 0.000 0.212 85 K C -0.492 176.185 176.600 0.128 0.000 1.050 85 K CA 1.919 58.254 56.287 0.081 0.000 0.929 85 K CB -0.842 31.681 32.500 0.037 0.000 0.714 85 K HN 0.170 nan 8.250 nan 0.000 0.443 86 P HA -0.125 nan 4.420 nan 0.000 0.216 86 P C 1.512 178.865 177.300 0.090 0.000 1.150 86 P CA 1.031 64.177 63.100 0.077 0.000 0.837 86 P CB -0.036 31.692 31.700 0.047 0.000 0.786 87 V N -1.038 118.936 119.914 0.101 0.000 2.261 87 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 87 V C 2.479 178.654 176.094 0.135 0.000 1.047 87 V CA 1.772 64.133 62.300 0.103 0.000 1.015 87 V CB -1.580 30.299 31.823 0.092 0.000 0.642 87 V HN -0.015 nan 8.190 nan 0.000 0.446 88 Y N 1.529 121.862 120.300 0.054 0.000 2.114 88 Y HA -0.300 4.249 4.550 -0.002 0.000 0.282 88 Y C 2.449 178.379 175.900 0.051 0.000 1.165 88 Y CA 2.242 60.376 58.100 0.056 0.000 1.148 88 Y CB -0.344 38.140 38.460 0.041 0.000 0.972 88 Y HN 0.310 nan 8.280 nan 0.000 0.504 89 D N -0.826 119.687 120.400 0.188 0.000 2.178 89 D HA -0.165 4.475 4.640 -0.001 0.000 0.201 89 D C 2.354 178.669 176.300 0.025 0.000 0.980 89 D CA 1.612 55.673 54.000 0.101 0.000 0.842 89 D CB -0.478 40.388 40.800 0.110 0.000 0.948 89 D HN 0.489 nan 8.370 nan 0.000 0.472 90 S N -0.564 115.158 115.700 0.037 0.000 2.522 90 S HA 0.014 4.483 4.470 -0.001 0.000 0.227 90 S C 0.984 175.610 174.600 0.044 0.000 0.986 90 S CA -0.094 58.129 58.200 0.039 0.000 0.929 90 S CB -0.146 63.085 63.200 0.051 0.000 0.769 90 S HN 0.084 nan 8.310 nan 0.000 0.529 91 L N 2.266 123.482 121.223 -0.013 0.000 2.399 91 L HA 0.462 4.802 4.340 -0.001 0.000 0.265 91 L C 0.227 177.041 176.870 -0.094 0.000 1.089 91 L CA -1.047 53.784 54.840 -0.014 0.000 0.802 91 L CB 0.742 42.770 42.059 -0.052 0.000 1.180 91 L HN 0.300 nan 8.230 nan 0.000 0.454 92 D N 0.343 120.693 120.400 -0.085 0.000 2.384 92 D HA 0.252 4.892 4.640 -0.001 0.000 0.244 92 D C 0.926 177.120 176.300 -0.178 0.000 1.251 92 D CA -0.032 53.898 54.000 -0.117 0.000 0.961 92 D CB 0.902 41.629 40.800 -0.123 0.000 1.116 92 D HN 0.548 nan 8.370 nan 0.000 0.484 93 A N 0.326 123.057 122.820 -0.148 0.000 1.883 93 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 93 A C 2.191 179.654 177.584 -0.200 0.000 1.186 93 A CA 1.740 53.694 52.037 -0.138 0.000 0.624 93 A CB -1.139 17.829 19.000 -0.052 0.000 0.822 93 A HN 0.443 nan 8.150 nan 0.000 0.444 94 V N -0.043 119.682 119.914 -0.315 0.000 2.307 94 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 94 V C 2.602 178.365 176.094 -0.552 0.000 1.045 94 V CA 2.189 64.133 62.300 -0.593 0.000 1.024 94 V CB -0.844 30.481 31.823 -0.830 0.000 0.651 94 V HN 0.525 nan 8.190 nan 0.000 0.449 95 R N -0.284 119.957 120.500 -0.433 0.000 2.120 95 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 95 R C 2.510 178.665 176.300 -0.243 0.000 1.123 95 R CA 1.286 57.177 56.100 -0.349 0.000 0.975 95 R CB -0.359 29.812 30.300 -0.215 0.000 0.866 95 R HN 0.485 nan 8.270 nan 0.000 0.446 96 R N -0.035 120.319 120.500 -0.243 0.000 2.091 96 R HA -0.135 4.205 4.340 -0.001 0.000 0.238 96 R C 2.435 178.700 176.300 -0.058 0.000 1.136 96 R CA 1.626 57.589 56.100 -0.228 0.000 0.959 96 R CB -0.456 29.578 30.300 -0.444 0.000 0.856 96 R HN 0.268 nan 8.270 nan 0.000 0.437 97 C N -0.009 119.220 119.300 -0.119 0.000 2.413 97 C HA -0.120 4.339 4.460 -0.001 0.000 0.276 97 C C 2.921 177.827 174.990 -0.140 0.000 1.248 97 C CA 0.818 59.798 59.018 -0.063 0.000 1.742 97 C CB -1.015 26.739 27.740 0.024 0.000 2.017 97 C HN 0.607 nan 8.230 nan 0.000 0.481 98 A N -0.114 122.496 122.820 -0.350 0.000 1.933 98 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 98 A C 2.035 179.448 177.584 -0.286 0.000 1.175 98 A CA 1.685 53.390 52.037 -0.554 0.000 0.628 98 A CB -0.584 17.563 19.000 -1.420 0.000 0.814 98 A HN 0.516 nan 8.150 nan 0.000 0.444 99 L N -0.195 121.009 121.223 -0.031 0.000 2.093 99 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 99 L C 2.191 179.142 176.870 0.136 0.000 1.085 99 L CA 1.487 56.467 54.840 0.234 0.000 0.755 99 L CB -0.328 41.931 42.059 0.332 0.000 0.904 99 L HN 0.434 nan 8.230 nan 0.000 0.435 100 I N -0.452 120.185 120.570 0.113 0.000 2.226 100 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 100 I C 2.354 178.518 176.117 0.079 0.000 1.100 100 I CA 1.224 62.577 61.300 0.088 0.000 1.374 100 I CB -0.602 37.433 38.000 0.058 0.000 1.057 100 I HN 0.428 nan 8.210 nan 0.000 0.413 101 N N 1.451 120.172 118.700 0.035 0.000 2.043 101 N HA -0.212 4.527 4.740 -0.001 0.000 0.193 101 N C 1.968 177.561 175.510 0.138 0.000 1.037 101 N CA 1.854 54.941 53.050 0.061 0.000 0.851 101 N CB -0.115 38.393 38.487 0.036 0.000 1.027 101 N HN 0.279 nan 8.380 nan 0.000 0.422 102 M N 0.055 119.697 119.600 0.070 0.000 2.086 102 M HA -0.142 4.337 4.480 -0.001 0.000 0.261 102 M C 2.262 178.564 176.300 0.003 0.000 1.067 102 M CA 1.152 56.433 55.300 -0.031 0.000 1.116 102 M CB -0.284 32.185 32.600 -0.217 0.000 1.348 102 M HN -0.045 nan 8.290 nan 0.000 0.407 103 V N -0.019 119.920 119.914 0.042 0.000 2.407 103 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 103 V C 2.122 178.275 176.094 0.099 0.000 1.055 103 V CA 1.872 64.200 62.300 0.047 0.000 1.049 103 V CB -0.831 31.016 31.823 0.040 0.000 0.662 103 V HN 0.382 nan 8.190 nan 0.000 0.455 104 F N 0.618 120.576 119.950 0.013 0.000 2.134 104 F HA -0.214 4.312 4.527 -0.002 0.000 0.299 104 F C 2.540 178.374 175.800 0.057 0.000 1.097 104 F CA 2.323 60.348 58.000 0.043 0.000 1.264 104 F CB -0.167 38.874 39.000 0.068 0.000 1.001 104 F HN 0.131 nan 8.300 nan 0.000 0.479 105 Q N 0.136 120.128 119.800 0.319 0.000 2.049 105 Q HA -0.159 4.180 4.340 -0.001 0.000 0.198 105 Q C 1.859 177.924 176.000 0.110 0.000 0.971 105 Q CA 1.972 57.921 55.803 0.243 0.000 0.833 105 Q CB -0.055 28.855 28.738 0.287 0.000 0.896 105 Q HN 0.631 nan 8.270 nan 0.000 0.434 106 M N -2.616 117.017 119.600 0.056 0.000 2.300 106 M HA 0.431 4.911 4.480 -0.001 0.000 0.313 106 M C 0.306 176.613 176.300 0.011 0.000 0.988 106 M CA 0.321 55.643 55.300 0.038 0.000 1.012 106 M CB 1.557 34.172 32.600 0.026 0.000 1.586 106 M HN 0.104 nan 8.290 nan 0.000 0.562 107 G N 1.656 110.450 108.800 -0.010 0.000 2.733 107 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.686 107 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.686 107 G C -0.180 174.716 174.900 -0.007 0.000 1.373 107 G CA 0.025 45.113 45.100 -0.019 0.000 0.838 107 G HN 0.549 nan 8.290 nan 0.000 0.588 108 E N -0.281 119.914 120.200 -0.009 0.000 2.085 108 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 108 E C 2.788 179.395 176.600 0.011 0.000 0.994 108 E CA 2.183 58.581 56.400 -0.002 0.000 0.801 108 E CB -0.145 29.550 29.700 -0.008 0.000 0.743 108 E HN 0.706 nan 8.360 nan 0.000 0.453 109 T N -0.487 114.074 114.554 0.011 0.000 2.708 109 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 109 T C 1.971 176.698 174.700 0.045 0.000 1.037 109 T CA 1.105 63.217 62.100 0.021 0.000 1.146 109 T CB -0.840 68.035 68.868 0.012 0.000 0.865 109 T HN 0.314 nan 8.240 nan 0.000 0.435 110 G N 1.411 110.243 108.800 0.053 0.000 2.459 110 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 110 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 110 G C 1.714 176.714 174.900 0.167 0.000 1.183 110 G CA 1.040 46.201 45.100 0.101 0.000 0.776 110 G HN 0.454 nan 8.290 nan 0.000 0.552 111 V N 1.664 121.618 119.914 0.067 0.000 2.407 111 V HA -0.107 4.012 4.120 -0.001 0.000 0.248 111 V C 3.306 179.473 176.094 0.121 0.000 1.055 111 V CA 1.830 64.146 62.300 0.027 0.000 1.049 111 V CB -0.916 30.866 31.823 -0.068 0.000 0.662 111 V HN 0.472 nan 8.190 nan 0.000 0.455 112 A N 0.701 123.569 122.820 0.080 0.000 2.076 112 A HA -0.087 4.233 4.320 -0.001 0.000 0.220 112 A C 2.289 179.926 177.584 0.087 0.000 1.160 112 A CA 1.658 53.736 52.037 0.069 0.000 0.653 112 A CB -0.937 18.086 19.000 0.038 0.000 0.801 112 A HN 0.563 nan 8.150 nan 0.000 0.455 113 G N -1.757 107.114 108.800 0.119 0.000 2.534 113 G HA2 0.052 4.011 3.960 -0.001 0.000 0.217 113 G HA3 0.052 4.011 3.960 -0.001 0.000 0.217 113 G C 0.447 175.355 174.900 0.014 0.000 1.128 113 G CA 0.091 45.219 45.100 0.046 0.000 0.784 113 G HN 0.404 nan 8.290 nan 0.000 0.542 114 F N 2.038 121.961 119.950 -0.045 0.000 2.833 114 F HA 0.250 4.775 4.527 -0.002 0.000 0.327 114 F C 2.003 177.775 175.800 -0.047 0.000 1.184 114 F CA -0.334 57.638 58.000 -0.048 0.000 1.328 114 F CB -0.417 38.533 39.000 -0.083 0.000 1.440 114 F HN -0.091 nan 8.300 nan 0.000 0.569 115 T N -0.004 114.588 114.554 0.064 0.000 2.624 115 T HA -0.261 4.088 4.350 -0.001 0.000 0.268 115 T C 2.062 176.775 174.700 0.022 0.000 1.041 115 T CA 1.990 64.108 62.100 0.031 0.000 1.159 115 T CB -0.082 68.787 68.868 0.001 0.000 0.863 115 T HN 0.374 nan 8.240 nan 0.000 0.434 116 N N 0.831 119.539 118.700 0.013 0.000 2.142 116 N HA -0.019 4.720 4.740 -0.001 0.000 0.186 116 N C 2.227 177.744 175.510 0.011 0.000 1.023 116 N CA 0.997 54.050 53.050 0.004 0.000 0.852 116 N CB -0.610 37.873 38.487 -0.006 0.000 0.998 116 N HN 0.257 nan 8.380 nan 0.000 0.424 117 S N 1.403 117.131 115.700 0.047 0.000 2.368 117 S HA 0.024 4.494 4.470 -0.001 0.000 0.225 117 S C 2.162 176.740 174.600 -0.035 0.000 1.030 117 S CA 0.652 58.868 58.200 0.027 0.000 0.999 117 S CB -0.254 63.005 63.200 0.098 0.000 0.844 117 S HN 0.236 nan 8.310 nan 0.000 0.459 118 L N 0.948 122.164 121.223 -0.012 0.000 2.046 118 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 118 L C 2.711 179.564 176.870 -0.030 0.000 1.077 118 L CA 1.304 56.124 54.840 -0.033 0.000 0.747 118 L CB -0.476 41.586 42.059 0.005 0.000 0.896 118 L HN 0.259 nan 8.230 nan 0.000 0.432 119 R N 0.378 120.865 120.500 -0.022 0.000 2.081 119 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 119 R C 2.312 178.576 176.300 -0.060 0.000 1.131 119 R CA 1.480 57.560 56.100 -0.033 0.000 0.960 119 R CB -0.135 30.149 30.300 -0.026 0.000 0.856 119 R HN 0.275 nan 8.270 nan 0.000 0.436 120 M N 0.386 119.948 119.600 -0.064 0.000 2.175 120 M HA -0.149 4.330 4.480 -0.001 0.000 0.264 120 M C 2.250 178.464 176.300 -0.143 0.000 1.063 120 M CA 1.380 56.621 55.300 -0.098 0.000 1.119 120 M CB -0.151 32.407 32.600 -0.070 0.000 1.377 120 M HN 0.211 nan 8.290 nan 0.000 0.415 121 L N -0.186 120.985 121.223 -0.087 0.000 2.042 121 L HA -0.282 4.057 4.340 -0.001 0.000 0.210 121 L C 2.609 179.432 176.870 -0.079 0.000 1.076 121 L CA 1.592 56.420 54.840 -0.020 0.000 0.749 121 L CB -0.567 41.491 42.059 -0.002 0.000 0.893 121 L HN 0.445 nan 8.230 nan 0.000 0.432 122 Q N -0.394 119.367 119.800 -0.066 0.000 2.226 122 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 122 Q C 1.726 177.647 176.000 -0.132 0.000 0.975 122 Q CA 1.233 57.001 55.803 -0.059 0.000 0.866 122 Q CB 0.167 28.890 28.738 -0.026 0.000 0.915 122 Q HN 0.597 nan 8.270 nan 0.000 0.440 123 Q N -0.282 119.404 119.800 -0.190 0.000 2.365 123 Q HA 0.049 4.389 4.340 -0.001 0.000 0.203 123 Q C -0.443 175.318 176.000 -0.397 0.000 0.929 123 Q CA 0.062 55.730 55.803 -0.225 0.000 0.948 123 Q CB 0.449 29.086 28.738 -0.169 0.000 1.043 123 Q HN 0.148 nan 8.270 nan 0.000 0.505 124 K N 0.373 120.357 120.400 -0.692 0.000 3.160 124 K HA -0.206 4.114 4.320 -0.001 0.000 0.280 124 K C -0.584 175.187 176.600 -1.381 0.000 1.154 124 K CA 0.567 55.986 56.287 -1.447 0.000 0.822 124 K CB -1.249 30.711 32.500 -0.901 0.000 1.239 124 K HN 0.259 nan 8.250 nan 0.000 0.489 125 R N 0.308 120.321 120.500 -0.812 0.000 3.570 125 R HA 0.099 4.439 4.340 -0.001 0.000 0.233 125 R C 0.705 176.868 176.300 -0.229 0.000 1.492 125 R CA -0.337 55.507 56.100 -0.428 0.000 1.504 125 R CB -0.230 29.932 30.300 -0.229 0.000 1.314 125 R HN 0.279 nan 8.270 nan 0.000 0.687 126 W N 0.572 121.872 121.300 0.001 0.000 2.317 126 W HA -0.217 4.443 4.660 0.000 0.000 0.318 126 W C 1.197 177.727 176.519 0.019 0.000 1.227 126 W CA 0.690 58.043 57.345 0.014 0.000 1.269 126 W CB -0.107 29.370 29.460 0.028 0.000 1.155 126 W HN 0.361 nan 8.180 nan 0.000 0.484 127 D N 0.105 120.637 120.400 0.220 0.000 2.144 127 D HA -0.159 4.481 4.640 -0.001 0.000 0.199 127 D C 1.757 178.107 176.300 0.084 0.000 0.984 127 D CA 1.644 55.725 54.000 0.134 0.000 0.834 127 D CB -0.391 40.465 40.800 0.094 0.000 0.955 127 D HN 0.243 nan 8.370 nan 0.000 0.465 128 E N 0.367 120.596 120.200 0.047 0.000 2.106 128 E HA -0.079 4.271 4.350 -0.001 0.000 0.192 128 E C 2.079 178.697 176.600 0.031 0.000 0.984 128 E CA 1.052 57.465 56.400 0.020 0.000 0.806 128 E CB -0.115 29.577 29.700 -0.013 0.000 0.750 128 E HN 0.240 nan 8.360 nan 0.000 0.458 129 A N 1.350 124.196 122.820 0.043 0.000 1.902 129 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 129 A C 2.392 180.018 177.584 0.070 0.000 1.181 129 A CA 1.766 53.827 52.037 0.039 0.000 0.623 129 A CB -0.797 18.223 19.000 0.033 0.000 0.818 129 A HN 0.300 nan 8.150 nan 0.000 0.443 130 A N -0.783 122.102 122.820 0.108 0.000 1.933 130 A HA 0.021 4.341 4.320 -0.001 0.000 0.218 130 A C 2.228 179.856 177.584 0.074 0.000 1.175 130 A CA 1.764 53.877 52.037 0.127 0.000 0.628 130 A CB -0.786 18.300 19.000 0.144 0.000 0.814 130 A HN 0.373 nan 8.150 nan 0.000 0.444 131 V N 0.981 120.922 119.914 0.045 0.000 2.379 131 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 131 V C 2.504 178.598 176.094 0.001 0.000 1.044 131 V CA 1.984 64.285 62.300 0.003 0.000 1.036 131 V CB -0.822 31.002 31.823 0.002 0.000 0.664 131 V HN 0.760 nan 8.190 nan 0.000 0.453 132 N N 0.928 119.646 118.700 0.031 0.000 2.142 132 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 132 N C 1.906 177.481 175.510 0.109 0.000 1.023 132 N CA 1.705 54.781 53.050 0.044 0.000 0.852 132 N CB -0.192 38.319 38.487 0.041 0.000 0.998 132 N HN 0.473 nan 8.380 nan 0.000 0.424 133 G N 0.124 109.030 108.800 0.176 0.000 2.470 133 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.220 133 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.220 133 G C 1.522 176.649 174.900 0.378 0.000 1.121 133 G CA 0.815 46.139 45.100 0.374 0.000 0.766 133 G HN 0.487 nan 8.290 nan 0.000 0.553 134 A N 0.220 123.079 122.820 0.066 0.000 2.119 134 A HA 0.153 4.472 4.320 -0.001 0.000 0.217 134 A C 1.554 178.984 177.584 -0.255 0.000 1.153 134 A CA 0.525 52.352 52.037 -0.349 0.000 0.692 134 A CB -0.033 18.577 19.000 -0.650 0.000 0.799 134 A HN 0.317 nan 8.150 nan 0.000 0.458 135 K N 1.835 122.215 120.400 -0.034 0.000 2.333 135 K HA 0.266 4.585 4.320 -0.001 0.000 0.241 135 K C -0.670 175.978 176.600 0.079 0.000 1.193 135 K CA 0.222 56.510 56.287 0.001 0.000 1.142 135 K CB -0.129 32.364 32.500 -0.012 0.000 1.731 135 K HN 0.487 nan 8.250 nan 0.000 0.344 136 S N -0.946 114.862 115.700 0.179 0.000 2.565 136 S HA 0.272 4.741 4.470 -0.001 0.000 0.269 136 S C 0.549 175.322 174.600 0.289 0.000 1.153 136 S CA -1.149 57.186 58.200 0.224 0.000 0.835 136 S CB 2.045 65.511 63.200 0.443 0.000 1.122 136 S HN 0.495 nan 8.310 nan 0.000 0.462 137 R N -0.107 120.531 120.500 0.229 0.000 2.091 137 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 137 R C 1.909 178.396 176.300 0.312 0.000 1.136 137 R CA 2.262 58.491 56.100 0.216 0.000 0.959 137 R CB -0.521 29.879 30.300 0.167 0.000 0.856 137 R HN 0.804 nan 8.270 nan 0.000 0.437 138 W N 0.613 122.054 121.300 0.235 0.000 2.302 138 W HA -0.326 4.334 4.660 0.000 0.000 0.320 138 W C 1.889 178.543 176.519 0.225 0.000 1.241 138 W CA 2.040 59.538 57.345 0.254 0.000 1.264 138 W CB -0.987 28.712 29.460 0.398 0.000 1.154 138 W HN 0.222 nan 8.180 nan 0.000 0.483 139 Y N 1.442 121.764 120.300 0.036 0.000 2.181 139 Y HA -0.221 4.328 4.550 -0.001 0.000 0.288 139 Y C 2.166 177.971 175.900 -0.158 0.000 1.146 139 Y CA 2.714 60.651 58.100 -0.272 0.000 1.164 139 Y CB -0.933 37.492 38.460 -0.059 0.000 0.982 139 Y HN 0.041 nan 8.280 nan 0.000 0.515 140 N N -0.768 118.016 118.700 0.139 0.000 2.331 140 N HA -0.154 4.585 4.740 -0.001 0.000 0.180 140 N C 1.593 177.072 175.510 -0.052 0.000 1.019 140 N CA 1.012 54.093 53.050 0.051 0.000 0.881 140 N CB -0.004 38.558 38.487 0.125 0.000 0.972 140 N HN 0.332 nan 8.380 nan 0.000 0.435 141 Q N -0.472 119.305 119.800 -0.037 0.000 2.163 141 Q HA 0.053 4.393 4.340 -0.001 0.000 0.198 141 Q C 0.536 176.473 176.000 -0.106 0.000 0.954 141 Q CA 1.060 56.839 55.803 -0.041 0.000 0.851 141 Q CB 0.053 28.808 28.738 0.028 0.000 0.928 141 Q HN 0.409 nan 8.270 nan 0.000 0.459 142 T N -2.299 112.135 114.554 -0.200 0.000 3.542 142 T HA 0.307 4.656 4.350 -0.001 0.000 0.276 142 T C -2.390 172.058 174.700 -0.420 0.000 1.412 142 T CA -1.560 60.401 62.100 -0.231 0.000 1.664 142 T CB 1.280 70.065 68.868 -0.138 0.000 0.863 142 T HN -0.133 nan 8.240 nan 0.000 0.661 143 P HA -0.118 nan 4.420 nan 0.000 0.215 143 P C 1.420 178.403 177.300 -0.529 0.000 1.157 143 P CA 1.185 63.838 63.100 -0.744 0.000 0.874 143 P CB 0.162 31.513 31.700 -0.583 0.000 0.790 144 N N -0.472 118.039 118.700 -0.316 0.000 2.084 144 N HA -0.154 4.586 4.740 -0.001 0.000 0.190 144 N C 1.955 177.347 175.510 -0.198 0.000 1.030 144 N CA 1.014 53.934 53.050 -0.217 0.000 0.849 144 N CB -0.768 37.629 38.487 -0.150 0.000 1.012 144 N HN 0.162 nan 8.380 nan 0.000 0.423 145 R N 0.895 121.288 120.500 -0.178 0.000 2.073 145 R HA -0.034 4.306 4.340 -0.001 0.000 0.234 145 R C 2.035 178.262 176.300 -0.121 0.000 1.134 145 R CA 1.448 57.494 56.100 -0.090 0.000 0.952 145 R CB -0.301 29.997 30.300 -0.004 0.000 0.850 145 R HN 0.168 nan 8.270 nan 0.000 0.433 146 A N 1.528 124.112 122.820 -0.393 0.000 1.892 146 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 146 A C 2.047 179.495 177.584 -0.227 0.000 1.188 146 A CA 1.927 53.555 52.037 -0.682 0.000 0.631 146 A CB -0.438 17.753 19.000 -1.349 0.000 0.822 146 A HN 0.402 nan 8.150 nan 0.000 0.447 147 K N -0.796 119.494 120.400 -0.183 0.000 2.097 147 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 147 K C 2.308 178.908 176.600 -0.000 0.000 1.049 147 K CA 1.400 57.682 56.287 -0.008 0.000 0.933 147 K CB -0.190 32.289 32.500 -0.034 0.000 0.717 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.432 120.892 120.500 -0.068 0.000 2.075 148 R HA -0.075 4.264 4.340 -0.001 0.000 0.232 148 R C 2.308 178.654 176.300 0.077 0.000 1.126 148 R CA 1.163 57.189 56.100 -0.123 0.000 0.963 148 R CB -0.369 29.706 30.300 -0.375 0.000 0.858 148 R HN 0.015 nan 8.270 nan 0.000 0.435 149 V N 1.364 121.392 119.914 0.189 0.000 2.427 149 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 149 V C 2.249 178.484 176.094 0.234 0.000 1.051 149 V CA 1.520 63.963 62.300 0.239 0.000 1.048 149 V CB -0.349 31.723 31.823 0.415 0.000 0.666 149 V HN 0.266 nan 8.190 nan 0.000 0.456 150 I N -0.012 120.766 120.570 0.346 0.000 2.226 150 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 150 I C 2.524 178.791 176.117 0.249 0.000 1.100 150 I CA 1.752 63.289 61.300 0.395 0.000 1.374 150 I CB -0.553 37.652 38.000 0.342 0.000 1.057 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N -0.015 114.622 114.554 0.139 0.000 2.788 151 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 151 T C 1.880 176.594 174.700 0.023 0.000 1.044 151 T CA 1.885 64.030 62.100 0.074 0.000 1.139 151 T CB -0.251 68.638 68.868 0.034 0.000 0.867 151 T HN 0.379 nan 8.240 nan 0.000 0.454 152 T N 1.605 116.156 114.554 -0.004 0.000 2.746 152 T HA -0.026 4.323 4.350 -0.001 0.000 0.267 152 T C 1.545 176.100 174.700 -0.241 0.000 1.039 152 T CA 0.965 62.969 62.100 -0.159 0.000 1.142 152 T CB -0.439 68.321 68.868 -0.180 0.000 0.866 152 T HN 0.256 nan 8.240 nan 0.000 0.444 153 F N 1.292 121.190 119.950 -0.088 0.000 2.146 153 F HA 0.091 4.617 4.527 -0.000 0.000 0.298 153 F C 2.589 178.276 175.800 -0.188 0.000 1.096 153 F CA 0.666 58.590 58.000 -0.127 0.000 1.275 153 F CB -0.414 38.603 39.000 0.028 0.000 1.008 153 F HN -0.026 nan 8.300 nan 0.000 0.480 154 R N -0.161 120.425 120.500 0.143 0.000 2.075 154 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 154 R C 2.095 178.334 176.300 -0.101 0.000 1.126 154 R CA 2.045 58.196 56.100 0.086 0.000 0.963 154 R CB -0.375 29.998 30.300 0.121 0.000 0.858 154 R HN 0.414 nan 8.270 nan 0.000 0.435 155 T N -4.546 109.921 114.554 -0.145 0.000 3.014 155 T HA 0.194 4.543 4.350 -0.001 0.000 0.250 155 T C 1.268 175.787 174.700 -0.302 0.000 1.060 155 T CA 0.545 62.533 62.100 -0.185 0.000 1.040 155 T CB 0.747 69.556 68.868 -0.098 0.000 0.971 155 T HN 0.390 nan 8.240 nan 0.000 0.497 156 G N 1.718 110.279 108.800 -0.398 0.000 2.166 156 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 156 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 156 G C 0.271 174.930 174.900 -0.402 0.000 0.986 156 G CA 0.926 45.755 45.100 -0.451 0.000 0.683 156 G HN 1.275 nan 8.290 nan 0.000 0.527 157 T N -4.566 109.786 114.554 -0.336 0.000 2.910 157 T HA 0.586 4.936 4.350 -0.001 0.000 0.287 157 T C 0.403 174.942 174.700 -0.269 0.000 1.050 157 T CA -0.458 61.475 62.100 -0.278 0.000 1.011 157 T CB 1.385 70.197 68.868 -0.094 0.000 1.195 157 T HN 0.293 nan 8.240 nan 0.000 0.540 158 W N 0.305 121.607 121.300 0.003 0.000 3.325 158 W HA 0.234 4.894 4.660 -0.000 0.000 0.370 158 W C 0.861 177.442 176.519 0.102 0.000 1.169 158 W CA -0.608 56.777 57.345 0.066 0.000 1.874 158 W CB 0.112 29.591 29.460 0.031 0.000 1.076 158 W HN 0.741 nan 8.180 nan 0.000 0.684 159 D N 0.930 121.463 120.400 0.222 0.000 2.172 159 D HA -0.254 4.385 4.640 -0.001 0.000 0.196 159 D C 2.203 178.571 176.300 0.114 0.000 0.999 159 D CA 1.844 55.930 54.000 0.143 0.000 0.856 159 D CB -0.663 40.177 40.800 0.067 0.000 0.934 159 D HN 0.210 nan 8.370 nan 0.000 0.453 160 A N -0.590 122.290 122.820 0.100 0.000 2.121 160 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 160 A C 1.353 178.792 177.584 -0.243 0.000 1.154 160 A CA 0.835 52.819 52.037 -0.089 0.000 0.679 160 A CB -0.555 18.345 19.000 -0.167 0.000 0.795 160 A HN 0.299 nan 8.150 nan 0.000 0.458 161 Y N -0.461 119.905 120.300 0.110 0.000 2.467 161 Y HA 0.254 4.803 4.550 -0.001 0.000 0.250 161 Y C 0.826 176.747 175.900 0.035 0.000 1.155 161 Y CA 0.036 58.183 58.100 0.078 0.000 1.249 161 Y CB 0.374 38.901 38.460 0.112 0.000 1.146 161 Y HN 0.153 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.487 120.400 0.145 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.337 56.287 0.084 0.000 0.838 162 K CB 0.000 32.553 32.500 0.088 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543