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 200l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDEAA VNLAKSRWYN 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 0.000 175.776 176.300 -0.873 0.000 1.140 1 M CA 0.000 54.806 55.300 -0.824 0.000 0.988 1 M CB 0.000 31.812 32.600 -1.313 0.000 1.302 2 N N 1.416 119.666 118.700 -0.750 0.000 3.106 2 N HA 0.430 5.171 4.740 0.001 0.000 0.253 2 N C -0.188 175.171 175.510 -0.252 0.000 1.506 2 N CA -0.575 52.262 53.050 -0.356 0.000 0.876 2 N CB 0.296 38.741 38.487 -0.069 0.000 1.452 2 N HN 0.674 nan 8.380 nan 0.000 0.542 3 I N -0.219 120.323 120.570 -0.047 0.000 2.194 3 I HA -0.068 4.103 4.170 0.001 0.000 0.246 3 I C 1.235 177.215 176.117 -0.228 0.000 1.093 3 I CA 1.526 62.748 61.300 -0.130 0.000 1.355 3 I CB -0.517 37.373 38.000 -0.185 0.000 1.046 3 I HN 0.594 nan 8.210 nan 0.000 0.413 4 F N 1.084 120.983 119.950 -0.086 0.000 2.075 4 F HA -0.196 4.331 4.527 0.001 0.000 0.297 4 F C 2.536 178.389 175.800 0.089 0.000 1.113 4 F CA 2.091 60.094 58.000 0.004 0.000 1.218 4 F CB -0.860 38.113 39.000 -0.045 0.000 0.984 4 F HN 0.128 nan 8.300 nan 0.000 0.472 5 E N -0.184 120.089 120.200 0.122 0.000 2.110 5 E HA -0.263 4.088 4.350 0.001 0.000 0.193 5 E C 2.194 178.738 176.600 -0.094 0.000 0.988 5 E CA 1.355 57.751 56.400 -0.007 0.000 0.804 5 E CB -0.353 29.272 29.700 -0.124 0.000 0.745 5 E HN 0.445 nan 8.360 nan 0.000 0.458 6 M N 0.804 120.270 119.600 -0.223 0.000 2.067 6 M HA -0.192 4.289 4.480 0.001 0.000 0.260 6 M C 2.106 178.326 176.300 -0.133 0.000 1.069 6 M CA 1.596 56.687 55.300 -0.348 0.000 1.117 6 M CB -0.006 32.367 32.600 -0.378 0.000 1.334 6 M HN 0.117 nan 8.290 nan 0.000 0.407 7 L N -0.269 120.906 121.223 -0.081 0.000 2.201 7 L HA -0.158 4.183 4.340 0.001 0.000 0.212 7 L C 2.581 179.399 176.870 -0.086 0.000 1.105 7 L CA 0.829 55.614 54.840 -0.092 0.000 0.775 7 L CB -0.545 41.361 42.059 -0.256 0.000 0.913 7 L HN 0.330 nan 8.230 nan 0.000 0.440 8 R N 0.801 121.278 120.500 -0.038 0.000 2.115 8 R HA -0.106 4.235 4.340 0.001 0.000 0.230 8 R C 1.957 178.227 176.300 -0.050 0.000 1.111 8 R CA 1.500 57.525 56.100 -0.125 0.000 0.976 8 R CB -0.419 29.849 30.300 -0.054 0.000 0.870 8 R HN 0.285 nan 8.270 nan 0.000 0.445 9 I N 0.287 120.866 120.570 0.016 0.000 2.233 9 I HA -0.202 3.969 4.170 0.001 0.000 0.243 9 I C 1.342 177.517 176.117 0.097 0.000 1.093 9 I CA 1.379 62.726 61.300 0.078 0.000 1.380 9 I CB -0.264 37.843 38.000 0.178 0.000 1.067 9 I HN 0.163 nan 8.210 nan 0.000 0.413 10 D N 0.541 121.022 120.400 0.135 0.000 2.144 10 D HA -0.138 4.502 4.640 0.001 0.000 0.200 10 D C 2.067 178.420 176.300 0.089 0.000 0.978 10 D CA 1.111 55.193 54.000 0.138 0.000 0.833 10 D CB -0.068 40.847 40.800 0.193 0.000 0.961 10 D HN 0.345 nan 8.370 nan 0.000 0.470 11 E N 0.018 120.245 120.200 0.046 0.000 2.307 11 E HA 0.215 4.566 4.350 0.001 0.000 0.195 11 E C 1.402 178.014 176.600 0.020 0.000 0.975 11 E CA 0.540 56.981 56.400 0.068 0.000 0.878 11 E CB 0.585 30.332 29.700 0.078 0.000 0.845 11 E HN 0.195 nan 8.360 nan 0.000 0.488 12 G N 1.563 110.341 108.800 -0.036 0.000 2.741 12 G HA2 -0.229 3.732 3.960 0.001 0.000 0.222 12 G HA3 -0.229 3.732 3.960 0.001 0.000 0.222 12 G C -0.909 173.940 174.900 -0.085 0.000 1.364 12 G CA -0.118 44.944 45.100 -0.064 0.000 0.866 12 G HN 0.199 nan 8.290 nan 0.000 0.555 13 L N -0.034 121.138 121.223 -0.085 0.000 2.441 13 L HA 0.829 5.170 4.340 0.001 0.000 0.270 13 L C -0.029 176.806 176.870 -0.058 0.000 0.973 13 L CA -0.590 54.214 54.840 -0.061 0.000 0.842 13 L CB 1.514 43.538 42.059 -0.060 0.000 1.239 13 L HN 0.768 nan 8.230 nan 0.000 0.406 14 R N 5.451 125.944 120.500 -0.012 0.000 2.561 14 R HA 0.504 4.845 4.340 0.001 0.000 0.297 14 R C -0.139 176.225 176.300 0.107 0.000 0.969 14 R CA -0.713 55.385 56.100 -0.002 0.000 0.879 14 R CB 1.958 32.153 30.300 -0.175 0.000 1.178 14 R HN 0.717 nan 8.270 nan 0.000 0.445 15 L N 1.384 122.653 121.223 0.076 0.000 2.640 15 L HA 0.261 4.602 4.340 0.001 0.000 0.230 15 L C 0.059 176.985 176.870 0.093 0.000 1.123 15 L CA 0.432 55.320 54.840 0.079 0.000 0.900 15 L CB 0.063 42.149 42.059 0.045 0.000 1.146 15 L HN 0.339 nan 8.230 nan 0.000 0.484 16 K N 0.200 120.676 120.400 0.127 0.000 2.318 16 K HA 0.512 4.833 4.320 0.001 0.000 0.249 16 K C -0.350 176.373 176.600 0.204 0.000 0.942 16 K CA -0.625 55.739 56.287 0.127 0.000 0.808 16 K CB 2.552 35.114 32.500 0.102 0.000 1.189 16 K HN -0.122 nan 8.250 nan 0.000 0.428 17 I N 3.855 124.516 120.570 0.151 0.000 2.845 17 I HA -0.076 4.094 4.170 0.001 0.000 0.296 17 I C -0.213 176.073 176.117 0.281 0.000 1.216 17 I CA 0.553 61.949 61.300 0.161 0.000 1.438 17 I CB -0.140 37.895 38.000 0.058 0.000 1.342 17 I HN 0.586 nan 8.210 nan 0.000 0.577 18 Y N 4.686 125.100 120.300 0.191 0.000 2.644 18 Y HA 0.601 5.151 4.550 0.001 0.000 0.338 18 Y C -1.224 174.775 175.900 0.164 0.000 1.119 18 Y CA -1.537 56.661 58.100 0.164 0.000 1.060 18 Y CB 0.996 39.512 38.460 0.095 0.000 1.294 18 Y HN 0.262 nan 8.280 nan 0.000 0.472 19 K N 2.579 123.080 120.400 0.168 0.000 2.156 19 K HA 0.186 4.506 4.320 0.001 0.000 0.271 19 K C -0.765 175.884 176.600 0.081 0.000 0.995 19 K CA -0.692 55.564 56.287 -0.051 0.000 0.890 19 K CB 1.297 33.709 32.500 -0.148 0.000 1.073 19 K HN 0.907 nan 8.250 nan 0.000 0.454 20 D N 0.567 120.948 120.400 -0.031 0.000 2.376 20 D HA -0.064 4.576 4.640 0.001 0.000 0.268 20 D C 1.027 177.338 176.300 0.019 0.000 1.252 20 D CA -0.133 53.916 54.000 0.082 0.000 1.041 20 D CB -0.060 40.790 40.800 0.083 0.000 1.109 20 D HN 0.543 nan 8.370 nan 0.000 0.552 21 T N -3.171 111.406 114.554 0.038 0.000 3.025 21 T HA -0.092 4.259 4.350 0.001 0.000 0.270 21 T C 0.851 175.502 174.700 -0.082 0.000 1.126 21 T CA 0.901 62.998 62.100 -0.004 0.000 1.105 21 T CB -0.232 68.653 68.868 0.029 0.000 0.884 21 T HN 0.515 nan 8.240 nan 0.000 0.522 22 E N 0.407 120.495 120.200 -0.187 0.000 2.562 22 E HA 0.323 4.674 4.350 0.001 0.000 0.214 22 E C 1.368 177.570 176.600 -0.665 0.000 0.979 22 E CA 0.324 56.489 56.400 -0.392 0.000 1.002 22 E CB 0.733 30.144 29.700 -0.482 0.000 1.048 22 E HN 0.611 nan 8.360 nan 0.000 0.488 23 G N 1.449 109.954 108.800 -0.491 0.000 2.131 23 G HA2 -0.241 3.719 3.960 0.001 0.000 0.223 23 G HA3 -0.241 3.719 3.960 0.001 0.000 0.223 23 G C -0.381 174.240 174.900 -0.465 0.000 0.990 23 G CA -0.208 44.626 45.100 -0.444 0.000 0.671 23 G HN 0.112 nan 8.290 nan 0.000 0.521 24 Y N -0.342 119.838 120.300 -0.201 0.000 2.387 24 Y HA 0.664 5.215 4.550 0.001 0.000 0.330 24 Y C 0.658 176.397 175.900 -0.268 0.000 1.133 24 Y CA -2.206 55.756 58.100 -0.231 0.000 1.152 24 Y CB 0.528 38.921 38.460 -0.112 0.000 1.215 24 Y HN 0.149 nan 8.280 nan 0.000 0.466 25 Y N 1.263 121.613 120.300 0.083 0.000 2.544 25 Y HA 0.314 4.865 4.550 0.001 0.000 0.330 25 Y C 0.669 176.480 175.900 -0.148 0.000 1.136 25 Y CA 0.234 58.301 58.100 -0.054 0.000 1.417 25 Y CB 0.324 38.773 38.460 -0.017 0.000 1.229 25 Y HN 0.528 nan 8.280 nan 0.000 0.532 26 T N 4.230 118.674 114.554 -0.183 0.000 2.812 26 T HA 0.733 5.084 4.350 0.001 0.000 0.294 26 T C -1.277 173.191 174.700 -0.386 0.000 1.159 26 T CA -0.729 61.158 62.100 -0.355 0.000 1.008 26 T CB 2.126 70.578 68.868 -0.694 0.000 1.289 26 T HN 0.530 nan 8.240 nan 0.000 0.514 27 I N -0.901 119.616 120.570 -0.088 0.000 3.099 27 I HA 0.534 4.704 4.170 0.001 0.000 0.308 27 I C 0.578 176.870 176.117 0.292 0.000 1.405 27 I CA 0.349 61.753 61.300 0.173 0.000 0.953 27 I CB 1.482 39.566 38.000 0.142 0.000 1.324 27 I HN 0.924 nan 8.210 nan 0.000 0.495 28 G N 3.945 112.910 108.800 0.276 0.000 2.591 28 G HA2 -0.297 3.664 3.960 0.001 0.000 0.298 28 G HA3 -0.297 3.664 3.960 0.001 0.000 0.298 28 G C -0.090 174.920 174.900 0.183 0.000 1.195 28 G CA 0.512 45.726 45.100 0.189 0.000 0.989 28 G HN 0.749 nan 8.290 nan 0.000 0.551 29 I N 2.657 123.301 120.570 0.123 0.000 2.318 29 I HA 0.485 4.656 4.170 0.001 0.000 0.285 29 I C 1.342 177.603 176.117 0.240 0.000 1.127 29 I CA 0.850 62.150 61.300 0.000 0.000 1.243 29 I CB 0.343 38.034 38.000 -0.515 0.000 1.498 29 I HN 1.740 nan 8.210 nan 0.000 0.535 30 G N 2.919 111.916 108.800 0.327 0.000 2.198 30 G HA2 -0.345 3.615 3.960 0.001 0.000 0.260 30 G HA3 -0.345 3.615 3.960 0.001 0.000 0.260 30 G C 0.135 175.205 174.900 0.283 0.000 1.025 30 G CA 0.002 45.334 45.100 0.385 0.000 0.769 30 G HN 0.743 nan 8.290 nan 0.000 0.507 31 H N -0.378 118.787 119.070 0.158 0.000 2.820 31 H HA 0.531 5.088 4.556 0.001 0.000 0.278 31 H C 0.678 176.004 175.328 -0.003 0.000 1.142 31 H CA -0.885 55.200 56.048 0.061 0.000 1.346 31 H CB 0.384 30.203 29.762 0.096 0.000 1.438 31 H HN 0.367 nan 8.280 nan 0.000 0.473 32 L N 5.644 126.649 121.223 -0.364 0.000 2.462 32 L HA 0.050 4.391 4.340 0.001 0.000 0.272 32 L C -0.179 176.541 176.870 -0.251 0.000 1.166 32 L CA 0.489 55.186 54.840 -0.239 0.000 0.880 32 L CB 0.254 42.185 42.059 -0.214 0.000 1.142 32 L HN 0.842 nan 8.230 nan 0.000 0.473 33 L N 3.139 124.322 121.223 -0.066 0.000 2.130 33 L HA 0.237 4.578 4.340 0.001 0.000 0.200 33 L C 0.928 177.781 176.870 -0.028 0.000 1.075 33 L CA 0.891 55.731 54.840 0.001 0.000 0.768 33 L CB -0.194 41.905 42.059 0.067 0.000 0.933 33 L HN 0.801 nan 8.230 nan 0.000 0.451 34 T N -2.017 112.535 114.554 -0.003 0.000 2.840 34 T HA 0.218 4.569 4.350 0.001 0.000 0.317 34 T C -0.238 174.400 174.700 -0.103 0.000 1.401 34 T CA -0.696 61.380 62.100 -0.041 0.000 1.028 34 T CB 1.537 70.415 68.868 0.016 0.000 1.317 34 T HN -0.015 nan 8.240 nan 0.000 0.495 35 K N 1.151 121.402 120.400 -0.248 0.000 2.400 35 K HA 0.132 4.453 4.320 0.001 0.000 0.194 35 K C 1.035 177.590 176.600 -0.075 0.000 1.033 35 K CA 0.040 56.036 56.287 -0.485 0.000 1.021 35 K CB 0.198 32.323 32.500 -0.625 0.000 0.808 35 K HN 0.521 nan 8.250 nan 0.000 0.505 36 S N 2.252 117.964 115.700 0.021 0.000 2.549 36 S HA 0.097 4.567 4.470 0.001 0.000 0.283 36 S C -1.806 172.919 174.600 0.208 0.000 1.320 36 S CA -1.286 56.972 58.200 0.096 0.000 1.058 36 S CB 0.896 64.136 63.200 0.067 0.000 0.882 36 S HN -0.096 nan 8.310 nan 0.000 0.498 37 P HA 0.042 nan 4.420 nan 0.000 0.234 37 P C 0.143 177.616 177.300 0.288 0.000 1.167 37 P CA 0.427 63.638 63.100 0.185 0.000 0.763 37 P CB -0.023 31.742 31.700 0.107 0.000 0.835 38 S N -0.044 115.798 115.700 0.237 0.000 2.465 38 S HA 0.191 4.661 4.470 0.001 0.000 0.279 38 S C 1.036 175.639 174.600 0.005 0.000 1.201 38 S CA -0.666 57.619 58.200 0.142 0.000 1.053 38 S CB 0.050 63.286 63.200 0.059 0.000 0.953 38 S HN -0.144 nan 8.310 nan 0.000 0.488 39 L N 6.048 127.203 121.223 -0.113 0.000 2.141 39 L HA 0.026 4.367 4.340 0.001 0.000 0.209 39 L C 1.815 178.515 176.870 -0.284 0.000 1.094 39 L CA 1.735 56.308 54.840 -0.445 0.000 0.763 39 L CB -0.502 41.407 42.059 -0.250 0.000 0.908 39 L HN 0.619 nan 8.230 nan 0.000 0.437 40 N N -0.086 118.533 118.700 -0.135 0.000 2.171 40 N HA -0.071 4.670 4.740 0.001 0.000 0.184 40 N C 1.870 177.328 175.510 -0.087 0.000 1.021 40 N CA 1.403 54.398 53.050 -0.091 0.000 0.854 40 N CB -0.453 38.007 38.487 -0.046 0.000 0.994 40 N HN 0.455 nan 8.380 nan 0.000 0.426 41 A N 1.047 123.824 122.820 -0.071 0.000 1.908 41 A HA -0.035 4.286 4.320 0.001 0.000 0.218 41 A C 2.341 179.881 177.584 -0.073 0.000 1.181 41 A CA 2.052 54.060 52.037 -0.047 0.000 0.627 41 A CB -0.851 18.143 19.000 -0.010 0.000 0.818 41 A HN 0.319 nan 8.150 nan 0.000 0.445 42 A N -0.129 122.599 122.820 -0.154 0.000 1.898 42 A HA -0.144 4.176 4.320 0.001 0.000 0.216 42 A C 2.086 179.586 177.584 -0.139 0.000 1.181 42 A CA 1.763 53.690 52.037 -0.183 0.000 0.620 42 A CB -0.415 18.309 19.000 -0.461 0.000 0.819 42 A HN 0.572 nan 8.150 nan 0.000 0.442 43 K N -0.158 120.150 120.400 -0.153 0.000 2.097 43 K HA -0.112 4.208 4.320 0.001 0.000 0.206 43 K C 2.404 178.972 176.600 -0.053 0.000 1.049 43 K CA 1.406 57.638 56.287 -0.092 0.000 0.933 43 K CB -0.252 32.198 32.500 -0.083 0.000 0.717 43 K HN 0.471 nan 8.250 nan 0.000 0.442 44 S N 1.157 116.827 115.700 -0.050 0.000 2.368 44 S HA -0.167 4.303 4.470 0.001 0.000 0.225 44 S C 1.889 176.478 174.600 -0.018 0.000 1.030 44 S CA 1.149 59.331 58.200 -0.029 0.000 0.999 44 S CB -0.109 63.076 63.200 -0.025 0.000 0.844 44 S HN 0.177 nan 8.310 nan 0.000 0.459 45 E N 0.873 121.062 120.200 -0.018 0.000 2.077 45 E HA -0.110 4.241 4.350 0.001 0.000 0.193 45 E C 2.087 178.698 176.600 0.018 0.000 0.989 45 E CA 0.984 57.387 56.400 0.004 0.000 0.800 45 E CB -0.682 29.024 29.700 0.010 0.000 0.746 45 E HN 0.501 nan 8.360 nan 0.000 0.452 46 L N 1.995 123.222 121.223 0.006 0.000 2.012 46 L HA -0.184 4.156 4.340 0.001 0.000 0.210 46 L C 1.535 178.405 176.870 -0.002 0.000 1.073 46 L CA 1.945 56.791 54.840 0.009 0.000 0.748 46 L CB -0.553 41.506 42.059 -0.001 0.000 0.891 46 L HN -0.066 nan 8.230 nan 0.000 0.431 47 D N -0.426 119.970 120.400 -0.007 0.000 2.117 47 D HA -0.231 4.410 4.640 0.001 0.000 0.197 47 D C 2.119 178.416 176.300 -0.005 0.000 0.987 47 D CA 1.455 55.451 54.000 -0.007 0.000 0.829 47 D CB -0.102 40.693 40.800 -0.009 0.000 0.961 47 D HN 0.409 nan 8.370 nan 0.000 0.460 48 K N 0.827 121.227 120.400 -0.002 0.000 2.097 48 K HA -0.095 4.226 4.320 0.001 0.000 0.206 48 K C 1.957 178.559 176.600 0.003 0.000 1.049 48 K CA 1.383 57.671 56.287 0.002 0.000 0.933 48 K CB -0.027 32.475 32.500 0.005 0.000 0.717 48 K HN 0.033 nan 8.250 nan 0.000 0.442 49 A N 0.859 123.682 122.820 0.005 0.000 1.897 49 A HA -0.060 4.261 4.320 0.001 0.000 0.215 49 A C 1.973 179.540 177.584 -0.029 0.000 1.181 49 A CA 1.141 53.173 52.037 -0.008 0.000 0.620 49 A CB -0.306 18.684 19.000 -0.017 0.000 0.821 49 A HN 0.297 nan 8.150 nan 0.000 0.443 50 I N -1.281 119.274 120.570 -0.025 0.000 2.584 50 I HA 0.092 4.263 4.170 0.001 0.000 0.255 50 I C 1.782 177.892 176.117 -0.012 0.000 1.145 50 I CA 1.392 62.679 61.300 -0.022 0.000 1.462 50 I CB -1.508 36.482 38.000 -0.017 0.000 1.102 50 I HN 0.538 nan 8.210 nan 0.000 0.433 51 G N 2.749 111.544 108.800 -0.008 0.000 2.165 51 G HA2 -0.242 3.719 3.960 0.001 0.000 0.226 51 G HA3 -0.242 3.719 3.960 0.001 0.000 0.226 51 G C 0.323 175.220 174.900 -0.004 0.000 1.035 51 G CA 0.389 45.486 45.100 -0.005 0.000 0.744 51 G HN 0.632 nan 8.290 nan 0.000 0.501 52 R N -2.217 118.281 120.500 -0.005 0.000 2.728 52 R HA 0.439 4.780 4.340 0.001 0.000 0.274 52 R C -1.271 175.026 176.300 -0.004 0.000 1.032 52 R CA -0.984 55.114 56.100 -0.004 0.000 0.866 52 R CB 0.039 30.337 30.300 -0.002 0.000 1.263 52 R HN 0.003 nan 8.270 nan 0.000 0.475 53 N N 0.890 119.588 118.700 -0.004 0.000 2.402 53 N HA 0.047 4.787 4.740 0.001 0.000 0.259 53 N C 0.658 176.165 175.510 -0.004 0.000 1.167 53 N CA 0.522 53.569 53.050 -0.005 0.000 0.949 53 N CB 1.397 39.881 38.487 -0.005 0.000 1.212 53 N HN 0.666 nan 8.380 nan 0.000 0.493 54 T N 0.116 114.667 114.554 -0.005 0.000 3.009 54 T HA -0.021 4.330 4.350 0.001 0.000 0.258 54 T C 0.938 175.637 174.700 -0.002 0.000 1.063 54 T CA 0.562 62.661 62.100 -0.002 0.000 1.139 54 T CB -0.273 68.595 68.868 -0.001 0.000 0.890 54 T HN 0.653 nan 8.240 nan 0.000 0.471 55 N N 0.746 119.442 118.700 -0.007 0.000 2.782 55 N HA -0.158 4.583 4.740 0.001 0.000 0.251 55 N C 0.960 176.467 175.510 -0.004 0.000 1.101 55 N CA 1.468 54.515 53.050 -0.006 0.000 0.764 55 N CB -1.703 36.783 38.487 -0.002 0.000 1.122 55 N HN 1.242 nan 8.380 nan 0.000 0.561 56 G N -2.353 106.443 108.800 -0.006 0.000 2.155 56 G HA2 -0.209 3.751 3.960 0.001 0.000 0.257 56 G HA3 -0.209 3.751 3.960 0.001 0.000 0.257 56 G C -0.055 174.859 174.900 0.023 0.000 0.983 56 G CA 0.457 45.557 45.100 -0.000 0.000 0.676 56 G HN 1.046 nan 8.290 nan 0.000 0.528 57 V N 1.602 121.529 119.914 0.022 0.000 2.588 57 V HA 0.769 4.890 4.120 0.001 0.000 0.304 57 V C 0.524 176.634 176.094 0.027 0.000 1.042 57 V CA -0.426 61.892 62.300 0.031 0.000 0.877 57 V CB 1.832 33.671 31.823 0.026 0.000 0.996 57 V HN 0.671 nan 8.190 nan 0.000 0.425 58 I N 1.237 121.828 120.570 0.034 0.000 3.170 58 I HA 0.906 5.077 4.170 0.001 0.000 0.312 58 I C 0.283 176.416 176.117 0.027 0.000 1.085 58 I CA -0.617 60.699 61.300 0.027 0.000 0.999 58 I CB 2.472 40.488 38.000 0.027 0.000 1.233 58 I HN 0.645 nan 8.210 nan 0.000 0.467 59 T N -1.211 113.356 114.554 0.022 0.000 2.912 59 T HA 0.336 4.687 4.350 0.001 0.000 0.280 59 T C 0.710 175.426 174.700 0.026 0.000 0.989 59 T CA -0.517 61.595 62.100 0.021 0.000 0.995 59 T CB 1.840 70.717 68.868 0.015 0.000 1.077 59 T HN 0.869 nan 8.240 nan 0.000 0.531 60 K N 0.167 120.581 120.400 0.023 0.000 2.063 60 K HA -0.159 4.162 4.320 0.001 0.000 0.208 60 K C 1.568 178.189 176.600 0.034 0.000 1.048 60 K CA 1.942 58.245 56.287 0.026 0.000 0.928 60 K CB -0.296 32.215 32.500 0.018 0.000 0.713 60 K HN 0.620 nan 8.250 nan 0.000 0.442 61 D N 0.519 120.935 120.400 0.027 0.000 2.144 61 D HA -0.152 4.489 4.640 0.001 0.000 0.199 61 D C 1.673 177.994 176.300 0.035 0.000 0.984 61 D CA 1.170 55.187 54.000 0.028 0.000 0.834 61 D CB -0.052 40.758 40.800 0.017 0.000 0.955 61 D HN 0.400 nan 8.370 nan 0.000 0.465 62 E N 0.715 120.932 120.200 0.029 0.000 2.077 62 E HA -0.109 4.241 4.350 0.001 0.000 0.193 62 E C 2.152 178.775 176.600 0.038 0.000 0.989 62 E CA 0.970 57.385 56.400 0.024 0.000 0.800 62 E CB -0.050 29.658 29.700 0.014 0.000 0.746 62 E HN 0.184 nan 8.360 nan 0.000 0.452 63 A N 1.322 124.174 122.820 0.052 0.000 1.940 63 A HA -0.260 4.061 4.320 0.001 0.000 0.219 63 A C 1.906 179.577 177.584 0.145 0.000 1.176 63 A CA 1.605 53.690 52.037 0.079 0.000 0.631 63 A CB -0.410 18.631 19.000 0.068 0.000 0.814 63 A HN 0.174 nan 8.150 nan 0.000 0.446 64 E N -0.778 119.508 120.200 0.144 0.000 2.152 64 E HA -0.142 4.209 4.350 0.001 0.000 0.192 64 E C 2.072 178.797 176.600 0.209 0.000 0.983 64 E CA 1.058 57.591 56.400 0.222 0.000 0.818 64 E CB -0.054 29.736 29.700 0.150 0.000 0.758 64 E HN 0.633 nan 8.360 nan 0.000 0.467 65 K N 0.850 121.322 120.400 0.121 0.000 2.062 65 K HA -0.088 4.232 4.320 0.001 0.000 0.205 65 K C 2.099 178.762 176.600 0.105 0.000 1.051 65 K CA 0.630 56.969 56.287 0.087 0.000 0.941 65 K CB 0.057 32.582 32.500 0.041 0.000 0.719 65 K HN 0.093 nan 8.250 nan 0.000 0.440 66 L N 0.341 121.617 121.223 0.088 0.000 2.046 66 L HA -0.189 4.151 4.340 0.001 0.000 0.208 66 L C 2.451 179.474 176.870 0.256 0.000 1.077 66 L CA 1.044 55.911 54.840 0.045 0.000 0.747 66 L CB -0.516 41.464 42.059 -0.133 0.000 0.896 66 L HN 0.204 nan 8.230 nan 0.000 0.432 67 F N 1.465 121.519 119.950 0.172 0.000 2.095 67 F HA -0.231 4.297 4.527 0.001 0.000 0.298 67 F C 2.446 178.447 175.800 0.336 0.000 1.104 67 F CA 1.486 59.662 58.000 0.293 0.000 1.232 67 F CB -0.559 38.600 39.000 0.266 0.000 0.987 67 F HN 0.114 nan 8.300 nan 0.000 0.475 68 N N 0.551 119.377 118.700 0.211 0.000 2.069 68 N HA -0.208 4.532 4.740 0.001 0.000 0.191 68 N C 1.865 177.450 175.510 0.126 0.000 1.031 68 N CA 1.765 54.902 53.050 0.145 0.000 0.852 68 N CB -0.559 37.978 38.487 0.083 0.000 1.018 68 N HN 0.530 nan 8.380 nan 0.000 0.423 69 Q N 0.305 120.181 119.800 0.127 0.000 2.084 69 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 69 Q C 1.184 177.254 176.000 0.116 0.000 0.978 69 Q CA 1.100 56.964 55.803 0.103 0.000 0.844 69 Q CB -0.019 28.770 28.738 0.086 0.000 0.898 69 Q HN 0.318 nan 8.270 nan 0.000 0.426 70 D N -0.080 120.432 120.400 0.187 0.000 2.144 70 D HA -0.111 4.530 4.640 0.001 0.000 0.199 70 D C 1.966 178.381 176.300 0.192 0.000 0.984 70 D CA 0.810 54.918 54.000 0.179 0.000 0.834 70 D CB -0.066 40.901 40.800 0.278 0.000 0.955 70 D HN 0.039 nan 8.370 nan 0.000 0.465 71 V N 0.960 120.972 119.914 0.163 0.000 2.295 71 V HA -0.233 3.888 4.120 0.001 0.000 0.246 71 V C 2.132 178.224 176.094 -0.003 0.000 1.049 71 V CA 1.805 64.097 62.300 -0.014 0.000 1.024 71 V CB -0.455 31.060 31.823 -0.514 0.000 0.648 71 V HN 0.077 nan 8.190 nan 0.000 0.447 72 D N 0.195 120.611 120.400 0.028 0.000 2.123 72 D HA -0.169 4.471 4.640 0.001 0.000 0.196 72 D C 2.111 178.420 176.300 0.014 0.000 0.992 72 D CA 1.651 55.669 54.000 0.030 0.000 0.833 72 D CB -0.176 40.653 40.800 0.049 0.000 0.954 72 D HN 0.382 nan 8.370 nan 0.000 0.455 73 A N 0.275 123.110 122.820 0.024 0.000 1.930 73 A HA 0.057 4.377 4.320 0.001 0.000 0.217 73 A C 2.329 179.905 177.584 -0.014 0.000 1.175 73 A CA 2.066 54.104 52.037 0.002 0.000 0.627 73 A CB -0.912 18.088 19.000 0.001 0.000 0.815 73 A HN 0.297 nan 8.150 nan 0.000 0.443 74 A N -0.347 122.477 122.820 0.007 0.000 1.883 74 A HA -0.041 4.279 4.320 0.001 0.000 0.217 74 A C 2.235 179.796 177.584 -0.037 0.000 1.186 74 A CA 1.926 53.967 52.037 0.008 0.000 0.624 74 A CB -1.054 18.008 19.000 0.104 0.000 0.822 74 A HN 0.418 nan 8.150 nan 0.000 0.444 75 V N 0.270 120.156 119.914 -0.046 0.000 2.287 75 V HA -0.300 3.821 4.120 0.001 0.000 0.248 75 V C 2.622 178.629 176.094 -0.144 0.000 1.053 75 V CA 2.344 64.575 62.300 -0.115 0.000 1.027 75 V CB -0.925 30.852 31.823 -0.076 0.000 0.646 75 V HN 0.545 nan 8.190 nan 0.000 0.447 76 R N 0.344 120.794 120.500 -0.084 0.000 2.115 76 R HA -0.048 4.293 4.340 0.001 0.000 0.230 76 R C 2.479 178.730 176.300 -0.081 0.000 1.111 76 R CA 1.210 57.263 56.100 -0.078 0.000 0.976 76 R CB -0.775 29.499 30.300 -0.045 0.000 0.870 76 R HN 0.589 nan 8.270 nan 0.000 0.445 77 G N 1.480 110.237 108.800 -0.072 0.000 2.422 77 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 77 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 77 G C 1.440 176.290 174.900 -0.083 0.000 1.146 77 G CA 0.545 45.606 45.100 -0.065 0.000 0.769 77 G HN 0.152 nan 8.290 nan 0.000 0.547 78 I N 0.391 120.885 120.570 -0.127 0.000 2.202 78 I HA -0.092 4.078 4.170 0.001 0.000 0.242 78 I C 2.518 178.531 176.117 -0.174 0.000 1.091 78 I CA 0.746 61.948 61.300 -0.164 0.000 1.368 78 I CB -0.112 37.713 38.000 -0.293 0.000 1.058 78 I HN 0.092 nan 8.210 nan 0.000 0.410 79 L N -0.103 120.990 121.223 -0.217 0.000 2.450 79 L HA -0.145 4.196 4.340 0.001 0.000 0.224 79 L C 2.101 178.924 176.870 -0.078 0.000 1.149 79 L CA 0.953 55.697 54.840 -0.159 0.000 0.816 79 L CB -0.437 41.528 42.059 -0.157 0.000 0.932 79 L HN 0.178 nan 8.230 nan 0.000 0.449 80 R N -0.967 119.492 120.500 -0.068 0.000 2.365 80 R HA 0.111 4.452 4.340 0.001 0.000 0.223 80 R C 0.607 176.889 176.300 -0.030 0.000 0.899 80 R CA -0.164 55.912 56.100 -0.041 0.000 1.059 80 R CB 0.243 30.521 30.300 -0.037 0.000 1.086 80 R HN 0.139 nan 8.270 nan 0.000 0.522 81 N N 0.193 118.873 118.700 -0.033 0.000 2.455 81 N HA 0.107 4.848 4.740 0.001 0.000 0.280 81 N C 0.383 175.890 175.510 -0.004 0.000 1.055 81 N CA 0.153 53.193 53.050 -0.018 0.000 0.961 81 N CB 1.801 40.277 38.487 -0.018 0.000 1.121 81 N HN 0.075 nan 8.380 nan 0.000 0.476 82 A N 4.335 127.156 122.820 0.002 0.000 1.968 82 A HA -0.087 4.234 4.320 0.001 0.000 0.217 82 A C 1.824 179.420 177.584 0.020 0.000 1.169 82 A CA 1.272 53.315 52.037 0.010 0.000 0.638 82 A CB -0.037 18.968 19.000 0.008 0.000 0.812 82 A HN 0.778 nan 8.150 nan 0.000 0.446 83 K N -0.168 120.245 120.400 0.022 0.000 2.137 83 K HA 0.188 4.508 4.320 0.001 0.000 0.202 83 K C 1.653 178.282 176.600 0.047 0.000 1.052 83 K CA 0.833 57.140 56.287 0.033 0.000 0.961 83 K CB -0.225 32.295 32.500 0.032 0.000 0.741 83 K HN 0.419 nan 8.250 nan 0.000 0.452 84 L N 0.936 122.183 121.223 0.040 0.000 2.095 84 L HA -0.049 4.292 4.340 0.001 0.000 0.204 84 L C 2.521 179.440 176.870 0.082 0.000 1.080 84 L CA 0.983 55.857 54.840 0.056 0.000 0.759 84 L CB -0.392 41.682 42.059 0.025 0.000 0.914 84 L HN 0.131 nan 8.230 nan 0.000 0.439 85 K N 0.438 120.867 120.400 0.049 0.000 2.020 85 K HA -0.194 4.126 4.320 0.001 0.000 0.212 85 K C -0.448 176.229 176.600 0.128 0.000 1.050 85 K CA 1.931 58.257 56.287 0.064 0.000 0.929 85 K CB -0.855 31.660 32.500 0.025 0.000 0.714 85 K HN 0.207 nan 8.250 nan 0.000 0.443 86 P HA -0.107 nan 4.420 nan 0.000 0.217 86 P C 1.510 178.880 177.300 0.117 0.000 1.150 86 P CA 1.015 64.171 63.100 0.093 0.000 0.832 86 P CB -0.036 31.702 31.700 0.064 0.000 0.787 87 V N -0.895 119.102 119.914 0.137 0.000 2.270 87 V HA -0.264 3.856 4.120 0.001 0.000 0.245 87 V C 2.515 178.720 176.094 0.184 0.000 1.043 87 V CA 1.771 64.166 62.300 0.159 0.000 1.014 87 V CB -1.696 30.237 31.823 0.183 0.000 0.645 87 V HN -0.025 nan 8.190 nan 0.000 0.447 88 Y N 1.581 121.924 120.300 0.072 0.000 2.114 88 Y HA -0.302 4.248 4.550 -0.000 0.000 0.282 88 Y C 2.422 178.348 175.900 0.043 0.000 1.165 88 Y CA 2.207 60.342 58.100 0.058 0.000 1.148 88 Y CB -0.367 38.119 38.460 0.043 0.000 0.972 88 Y HN 0.305 nan 8.280 nan 0.000 0.504 89 D N -0.830 119.714 120.400 0.241 0.000 2.218 89 D HA -0.163 4.477 4.640 0.001 0.000 0.204 89 D C 2.339 178.655 176.300 0.027 0.000 0.976 89 D CA 1.570 55.645 54.000 0.124 0.000 0.853 89 D CB -0.419 40.456 40.800 0.125 0.000 0.939 89 D HN 0.498 nan 8.370 nan 0.000 0.481 90 S N -0.613 115.109 115.700 0.037 0.000 2.527 90 S HA 0.026 4.497 4.470 0.001 0.000 0.222 90 S C 0.998 175.601 174.600 0.005 0.000 0.985 90 S CA -0.143 58.074 58.200 0.028 0.000 0.921 90 S CB -0.100 63.132 63.200 0.054 0.000 0.772 90 S HN 0.080 nan 8.310 nan 0.000 0.529 91 L N 2.685 123.871 121.223 -0.062 0.000 2.416 91 L HA 0.423 4.764 4.340 0.001 0.000 0.262 91 L C 0.525 177.290 176.870 -0.175 0.000 1.093 91 L CA -1.061 53.712 54.840 -0.112 0.000 0.801 91 L CB 0.506 42.450 42.059 -0.193 0.000 1.191 91 L HN 0.340 nan 8.230 nan 0.000 0.459 92 D N 0.780 121.066 120.400 -0.190 0.000 2.398 92 D HA 0.094 4.735 4.640 0.001 0.000 0.247 92 D C 0.760 176.920 176.300 -0.234 0.000 1.227 92 D CA -0.158 53.730 54.000 -0.187 0.000 0.980 92 D CB 1.426 42.111 40.800 -0.192 0.000 1.106 92 D HN 0.569 nan 8.370 nan 0.000 0.493 93 A N 0.638 123.353 122.820 -0.175 0.000 1.933 93 A HA -0.107 4.213 4.320 0.001 0.000 0.218 93 A C 2.350 179.829 177.584 -0.174 0.000 1.175 93 A CA 1.507 53.460 52.037 -0.139 0.000 0.628 93 A CB -0.839 18.137 19.000 -0.040 0.000 0.814 93 A HN 0.437 nan 8.150 nan 0.000 0.444 94 V N -0.162 119.579 119.914 -0.288 0.000 2.307 94 V HA -0.234 3.886 4.120 0.001 0.000 0.245 94 V C 2.572 178.364 176.094 -0.504 0.000 1.045 94 V CA 2.118 64.099 62.300 -0.532 0.000 1.024 94 V CB -0.823 30.539 31.823 -0.768 0.000 0.651 94 V HN 0.519 nan 8.190 nan 0.000 0.449 95 R N -0.247 119.957 120.500 -0.493 0.000 2.120 95 R HA -0.118 4.222 4.340 0.001 0.000 0.234 95 R C 2.530 178.659 176.300 -0.284 0.000 1.123 95 R CA 1.284 57.072 56.100 -0.519 0.000 0.975 95 R CB -0.340 29.484 30.300 -0.792 0.000 0.866 95 R HN 0.463 nan 8.270 nan 0.000 0.446 96 R N 0.252 120.587 120.500 -0.275 0.000 2.105 96 R HA -0.106 4.235 4.340 0.001 0.000 0.239 96 R C 2.314 178.613 176.300 -0.002 0.000 1.135 96 R CA 1.440 57.404 56.100 -0.225 0.000 0.967 96 R CB -0.320 29.704 30.300 -0.460 0.000 0.861 96 R HN 0.214 nan 8.270 nan 0.000 0.442 97 A N 0.970 123.775 122.820 -0.025 0.000 1.933 97 A HA -0.116 4.204 4.320 0.001 0.000 0.218 97 A C 2.325 179.956 177.584 0.078 0.000 1.175 97 A CA 1.644 53.721 52.037 0.068 0.000 0.628 97 A CB -0.563 18.547 19.000 0.182 0.000 0.814 97 A HN 0.412 nan 8.150 nan 0.000 0.444 98 A N -0.624 122.225 122.820 0.048 0.000 1.933 98 A HA -0.030 4.291 4.320 0.001 0.000 0.218 98 A C 2.110 179.806 177.584 0.186 0.000 1.175 98 A CA 1.687 53.823 52.037 0.165 0.000 0.628 98 A CB -0.540 18.625 19.000 0.275 0.000 0.814 98 A HN 0.602 nan 8.150 nan 0.000 0.444 99 L N -0.108 121.241 121.223 0.211 0.000 2.093 99 L HA -0.061 4.280 4.340 0.001 0.000 0.208 99 L C 2.202 179.140 176.870 0.114 0.000 1.085 99 L CA 1.579 56.522 54.840 0.172 0.000 0.755 99 L CB -0.367 41.857 42.059 0.276 0.000 0.904 99 L HN 0.436 nan 8.230 nan 0.000 0.435 100 I N -0.441 120.216 120.570 0.146 0.000 2.226 100 I HA -0.294 3.876 4.170 0.001 0.000 0.245 100 I C 2.364 178.543 176.117 0.103 0.000 1.100 100 I CA 1.284 62.650 61.300 0.111 0.000 1.374 100 I CB -0.646 37.411 38.000 0.095 0.000 1.057 100 I HN 0.420 nan 8.210 nan 0.000 0.413 101 N N 1.403 120.156 118.700 0.089 0.000 2.094 101 N HA -0.215 4.526 4.740 0.001 0.000 0.191 101 N C 1.943 177.530 175.510 0.128 0.000 1.023 101 N CA 1.863 54.976 53.050 0.105 0.000 0.857 101 N CB -0.095 38.472 38.487 0.133 0.000 1.013 101 N HN 0.303 nan 8.380 nan 0.000 0.426 102 M N -0.225 119.381 119.600 0.010 0.000 2.099 102 M HA -0.116 4.365 4.480 0.001 0.000 0.262 102 M C 2.255 178.479 176.300 -0.125 0.000 1.067 102 M CA 1.018 56.204 55.300 -0.189 0.000 1.124 102 M CB -0.149 32.176 32.600 -0.458 0.000 1.353 102 M HN -0.066 nan 8.290 nan 0.000 0.410 103 V N -0.179 119.708 119.914 -0.045 0.000 2.427 103 V HA -0.258 3.862 4.120 0.001 0.000 0.248 103 V C 2.096 178.218 176.094 0.047 0.000 1.051 103 V CA 1.709 63.996 62.300 -0.021 0.000 1.048 103 V CB -0.684 31.134 31.823 -0.009 0.000 0.666 103 V HN 0.371 nan 8.190 nan 0.000 0.456 104 F N 0.659 120.593 119.950 -0.026 0.000 2.095 104 F HA -0.259 4.268 4.527 0.001 0.000 0.298 104 F C 2.569 178.383 175.800 0.024 0.000 1.104 104 F CA 2.467 60.474 58.000 0.013 0.000 1.232 104 F CB -0.168 38.861 39.000 0.049 0.000 0.987 104 F HN 0.134 nan 8.300 nan 0.000 0.475 105 Q N -0.054 119.910 119.800 0.273 0.000 2.096 105 Q HA -0.152 4.189 4.340 0.001 0.000 0.197 105 Q C 1.871 177.906 176.000 0.059 0.000 0.964 105 Q CA 1.852 57.774 55.803 0.199 0.000 0.838 105 Q CB -0.046 28.832 28.738 0.233 0.000 0.906 105 Q HN 0.620 nan 8.270 nan 0.000 0.444 106 M N -2.592 116.999 119.600 -0.016 0.000 2.306 106 M HA 0.413 4.893 4.480 0.001 0.000 0.292 106 M C 0.321 176.598 176.300 -0.038 0.000 1.018 106 M CA 0.447 55.731 55.300 -0.027 0.000 1.007 106 M CB 1.501 34.071 32.600 -0.049 0.000 1.510 106 M HN 0.099 nan 8.290 nan 0.000 0.537 107 G N 2.021 110.787 108.800 -0.057 0.000 2.712 107 G HA2 -0.210 3.751 3.960 0.001 0.000 0.686 107 G HA3 -0.210 3.751 3.960 0.001 0.000 0.686 107 G C -0.127 174.747 174.900 -0.043 0.000 1.321 107 G CA 0.076 45.142 45.100 -0.056 0.000 0.813 107 G HN 0.571 nan 8.290 nan 0.000 0.599 108 E N -0.535 119.641 120.200 -0.040 0.000 2.097 108 E HA -0.183 4.167 4.350 0.001 0.000 0.196 108 E C 2.584 179.177 176.600 -0.011 0.000 1.000 108 E CA 2.384 58.766 56.400 -0.030 0.000 0.804 108 E CB -0.101 29.579 29.700 -0.033 0.000 0.740 108 E HN 0.673 nan 8.360 nan 0.000 0.454 109 T N -0.727 113.822 114.554 -0.009 0.000 2.770 109 T HA -0.056 4.295 4.350 0.001 0.000 0.263 109 T C 1.837 176.555 174.700 0.030 0.000 1.039 109 T CA 0.909 63.011 62.100 0.005 0.000 1.142 109 T CB -0.746 68.120 68.868 -0.005 0.000 0.868 109 T HN 0.349 nan 8.240 nan 0.000 0.435 110 G N 1.650 110.471 108.800 0.035 0.000 2.491 110 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 110 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 110 G C 1.694 176.711 174.900 0.194 0.000 1.180 110 G CA 1.183 46.338 45.100 0.092 0.000 0.774 110 G HN 0.444 nan 8.290 nan 0.000 0.562 111 V N 1.589 121.555 119.914 0.086 0.000 2.407 111 V HA -0.083 4.038 4.120 0.001 0.000 0.248 111 V C 3.275 179.461 176.094 0.154 0.000 1.055 111 V CA 1.762 64.099 62.300 0.061 0.000 1.049 111 V CB -0.863 30.887 31.823 -0.122 0.000 0.662 111 V HN 0.484 nan 8.190 nan 0.000 0.455 112 A N 0.685 123.558 122.820 0.088 0.000 2.125 112 A HA -0.047 4.274 4.320 0.001 0.000 0.219 112 A C 2.199 179.833 177.584 0.083 0.000 1.156 112 A CA 1.547 53.626 52.037 0.071 0.000 0.671 112 A CB -0.794 18.226 19.000 0.033 0.000 0.794 112 A HN 0.566 nan 8.150 nan 0.000 0.459 113 G N -2.274 106.587 108.800 0.102 0.000 2.920 113 G HA2 0.203 4.163 3.960 0.001 0.000 0.208 113 G HA3 0.203 4.163 3.960 0.001 0.000 0.208 113 G C 0.318 175.148 174.900 -0.117 0.000 1.159 113 G CA -0.044 45.047 45.100 -0.014 0.000 0.784 113 G HN 0.385 nan 8.290 nan 0.000 0.535 114 F N 1.304 121.223 119.950 -0.051 0.000 2.980 114 F HA 0.269 4.796 4.527 -0.000 0.000 0.299 114 F C 1.991 177.771 175.800 -0.034 0.000 1.211 114 F CA -0.363 57.606 58.000 -0.052 0.000 1.328 114 F CB 0.053 38.991 39.000 -0.103 0.000 1.154 114 F HN -0.080 nan 8.300 nan 0.000 0.528 115 T N -0.018 114.583 114.554 0.079 0.000 2.624 115 T HA -0.237 4.113 4.350 0.001 0.000 0.268 115 T C 2.083 176.817 174.700 0.056 0.000 1.041 115 T CA 1.921 64.054 62.100 0.056 0.000 1.159 115 T CB -0.074 68.802 68.868 0.013 0.000 0.863 115 T HN 0.318 nan 8.240 nan 0.000 0.434 116 N N 1.030 119.753 118.700 0.039 0.000 2.084 116 N HA -0.054 4.687 4.740 0.001 0.000 0.190 116 N C 2.234 177.782 175.510 0.064 0.000 1.030 116 N CA 1.474 54.546 53.050 0.037 0.000 0.849 116 N CB -0.654 37.843 38.487 0.016 0.000 1.012 116 N HN 0.373 nan 8.380 nan 0.000 0.423 117 S N 1.332 117.090 115.700 0.097 0.000 2.370 117 S HA -0.073 4.398 4.470 0.001 0.000 0.226 117 S C 1.998 176.663 174.600 0.108 0.000 1.033 117 S CA 0.637 58.902 58.200 0.108 0.000 1.011 117 S CB -0.365 62.912 63.200 0.127 0.000 0.852 117 S HN 0.093 nan 8.310 nan 0.000 0.457 118 L N 1.983 123.270 121.223 0.107 0.000 2.012 118 L HA -0.038 4.302 4.340 0.001 0.000 0.210 118 L C 2.650 179.589 176.870 0.115 0.000 1.073 118 L CA 1.664 56.576 54.840 0.120 0.000 0.748 118 L CB -1.003 41.118 42.059 0.104 0.000 0.891 118 L HN 0.310 nan 8.230 nan 0.000 0.431 119 R N -0.904 119.642 120.500 0.078 0.000 2.081 119 R HA -0.172 4.168 4.340 0.001 0.000 0.235 119 R C 2.231 178.549 176.300 0.031 0.000 1.131 119 R CA 1.552 57.681 56.100 0.049 0.000 0.960 119 R CB -0.178 30.141 30.300 0.031 0.000 0.856 119 R HN 0.294 nan 8.270 nan 0.000 0.436 120 M N 0.225 119.848 119.600 0.039 0.000 2.086 120 M HA -0.110 4.371 4.480 0.001 0.000 0.261 120 M C 2.516 178.796 176.300 -0.034 0.000 1.067 120 M CA 1.935 57.236 55.300 0.002 0.000 1.116 120 M CB -0.266 32.352 32.600 0.030 0.000 1.348 120 M HN 0.304 nan 8.290 nan 0.000 0.407 121 A N -0.391 122.499 122.820 0.118 0.000 1.933 121 A HA -0.240 4.080 4.320 0.001 0.000 0.218 121 A C 2.025 179.625 177.584 0.026 0.000 1.175 121 A CA 1.783 53.953 52.037 0.222 0.000 0.628 121 A CB -0.816 18.625 19.000 0.734 0.000 0.814 121 A HN 0.579 nan 8.150 nan 0.000 0.444 122 Q N -0.609 119.228 119.800 0.061 0.000 2.096 122 Q HA -0.221 4.119 4.340 0.001 0.000 0.204 122 Q C 1.927 177.880 176.000 -0.079 0.000 0.982 122 Q CA 1.707 57.524 55.803 0.024 0.000 0.850 122 Q CB -0.132 28.631 28.738 0.043 0.000 0.901 122 Q HN 0.795 nan 8.270 nan 0.000 0.422 123 Q N -0.091 119.633 119.800 -0.126 0.000 2.482 123 Q HA -0.045 4.296 4.340 0.001 0.000 0.209 123 Q C -0.312 175.484 176.000 -0.340 0.000 0.961 123 Q CA 0.429 56.127 55.803 -0.176 0.000 0.945 123 Q CB 0.267 28.924 28.738 -0.136 0.000 1.012 123 Q HN 0.246 nan 8.270 nan 0.000 0.515 124 K N -0.062 119.976 120.400 -0.604 0.000 3.230 124 K HA -0.197 4.123 4.320 0.001 0.000 0.285 124 K C -0.630 175.137 176.600 -1.389 0.000 1.196 124 K CA 0.596 56.084 56.287 -1.332 0.000 0.838 124 K CB -1.435 30.612 32.500 -0.755 0.000 1.262 124 K HN 0.297 nan 8.250 nan 0.000 0.492 125 R N 0.514 120.553 120.500 -0.769 0.000 3.701 125 R HA 0.063 4.404 4.340 0.001 0.000 0.210 125 R C 0.716 176.878 176.300 -0.230 0.000 1.598 125 R CA -0.237 55.620 56.100 -0.406 0.000 1.427 125 R CB -0.393 29.798 30.300 -0.182 0.000 1.339 125 R HN 0.285 nan 8.270 nan 0.000 0.720 126 W N 0.777 122.105 121.300 0.046 0.000 2.305 126 W HA -0.261 4.400 4.660 0.002 0.000 0.308 126 W C 1.044 177.615 176.519 0.087 0.000 1.226 126 W CA 0.961 58.347 57.345 0.070 0.000 1.253 126 W CB -0.129 29.341 29.460 0.017 0.000 1.146 126 W HN 0.403 nan 8.180 nan 0.000 0.507 127 D N -0.162 120.376 120.400 0.229 0.000 2.123 127 D HA -0.167 4.474 4.640 0.001 0.000 0.200 127 D C 2.018 178.387 176.300 0.116 0.000 0.976 127 D CA 1.640 55.733 54.000 0.156 0.000 0.831 127 D CB -0.567 40.296 40.800 0.105 0.000 0.974 127 D HN 0.313 nan 8.370 nan 0.000 0.469 128 E N 0.992 121.242 120.200 0.083 0.000 2.152 128 E HA -0.076 4.274 4.350 0.001 0.000 0.192 128 E C 2.059 178.711 176.600 0.087 0.000 0.983 128 E CA 0.943 57.378 56.400 0.059 0.000 0.818 128 E CB -0.172 29.542 29.700 0.023 0.000 0.758 128 E HN 0.261 nan 8.360 nan 0.000 0.467 129 A N 2.106 125.011 122.820 0.141 0.000 1.898 129 A HA 0.052 4.373 4.320 0.001 0.000 0.216 129 A C 2.512 180.195 177.584 0.166 0.000 1.181 129 A CA 1.507 53.651 52.037 0.178 0.000 0.620 129 A CB -0.566 18.628 19.000 0.323 0.000 0.819 129 A HN 0.297 nan 8.150 nan 0.000 0.442 130 A N -0.496 122.447 122.820 0.205 0.000 1.902 130 A HA -0.029 4.291 4.320 0.001 0.000 0.217 130 A C 2.242 179.869 177.584 0.072 0.000 1.181 130 A CA 1.853 53.987 52.037 0.162 0.000 0.623 130 A CB -0.968 18.140 19.000 0.181 0.000 0.818 130 A HN 0.368 nan 8.150 nan 0.000 0.443 131 V N 1.089 121.034 119.914 0.052 0.000 2.295 131 V HA -0.267 3.853 4.120 0.001 0.000 0.246 131 V C 2.523 178.610 176.094 -0.011 0.000 1.049 131 V CA 2.152 64.449 62.300 -0.006 0.000 1.024 131 V CB -0.905 30.920 31.823 0.003 0.000 0.648 131 V HN 0.739 nan 8.190 nan 0.000 0.447 132 N N 0.136 118.857 118.700 0.035 0.000 2.149 132 N HA -0.154 4.587 4.740 0.001 0.000 0.188 132 N C 1.886 177.459 175.510 0.105 0.000 1.019 132 N CA 1.488 54.569 53.050 0.051 0.000 0.857 132 N CB -0.097 38.429 38.487 0.064 0.000 0.997 132 N HN 0.433 nan 8.380 nan 0.000 0.426 133 L N 0.781 122.090 121.223 0.144 0.000 2.083 133 L HA -0.124 4.217 4.340 0.001 0.000 0.209 133 L C 2.547 179.576 176.870 0.265 0.000 1.083 133 L CA 1.155 56.169 54.840 0.290 0.000 0.752 133 L CB -0.439 41.760 42.059 0.235 0.000 0.899 133 L HN 0.165 nan 8.230 nan 0.000 0.433 134 A N -0.500 122.307 122.820 -0.022 0.000 2.070 134 A HA -0.144 4.177 4.320 0.001 0.000 0.220 134 A C 1.438 178.856 177.584 -0.276 0.000 1.159 134 A CA 0.996 52.778 52.037 -0.425 0.000 0.656 134 A CB -0.291 18.252 19.000 -0.763 0.000 0.800 134 A HN 0.262 nan 8.150 nan 0.000 0.453 135 K N 1.700 122.059 120.400 -0.068 0.000 2.502 135 K HA 0.216 4.536 4.320 0.001 0.000 0.244 135 K C -0.622 176.015 176.600 0.061 0.000 1.249 135 K CA 0.241 56.520 56.287 -0.015 0.000 1.193 135 K CB -0.187 32.301 32.500 -0.020 0.000 1.674 135 K HN 0.550 nan 8.250 nan 0.000 0.302 136 S N -1.241 114.546 115.700 0.146 0.000 2.570 136 S HA 0.289 4.760 4.470 0.001 0.000 0.270 136 S C 0.589 175.335 174.600 0.242 0.000 1.149 136 S CA -1.146 57.175 58.200 0.202 0.000 0.837 136 S CB 2.080 65.543 63.200 0.438 0.000 1.124 136 S HN 0.465 nan 8.310 nan 0.000 0.465 137 R N -0.199 120.423 120.500 0.203 0.000 2.091 137 R HA -0.139 4.201 4.340 0.001 0.000 0.238 137 R C 1.884 178.347 176.300 0.271 0.000 1.136 137 R CA 2.146 58.361 56.100 0.191 0.000 0.959 137 R CB -0.511 29.880 30.300 0.152 0.000 0.856 137 R HN 0.794 nan 8.270 nan 0.000 0.437 138 W N 0.728 122.138 121.300 0.183 0.000 2.301 138 W HA -0.333 4.328 4.660 0.002 0.000 0.325 138 W C 1.950 178.586 176.519 0.196 0.000 1.250 138 W CA 2.074 59.543 57.345 0.206 0.000 1.261 138 W CB -1.151 28.500 29.460 0.320 0.000 1.157 138 W HN 0.225 nan 8.180 nan 0.000 0.473 139 Y N 1.515 121.758 120.300 -0.095 0.000 2.224 139 Y HA -0.248 4.303 4.550 0.001 0.000 0.289 139 Y C 2.173 177.958 175.900 -0.192 0.000 1.146 139 Y CA 2.723 60.604 58.100 -0.364 0.000 1.182 139 Y CB -0.948 37.401 38.460 -0.186 0.000 0.983 139 Y HN 0.068 nan 8.280 nan 0.000 0.524 140 N N -0.666 118.089 118.700 0.092 0.000 2.244 140 N HA -0.166 4.574 4.740 0.001 0.000 0.183 140 N C 1.649 177.119 175.510 -0.067 0.000 1.016 140 N CA 1.179 54.237 53.050 0.013 0.000 0.866 140 N CB -0.035 38.510 38.487 0.096 0.000 0.980 140 N HN 0.358 nan 8.380 nan 0.000 0.430 141 Q N -0.482 119.296 119.800 -0.036 0.000 2.163 141 Q HA 0.045 4.386 4.340 0.001 0.000 0.198 141 Q C 0.539 176.485 176.000 -0.091 0.000 0.954 141 Q CA 1.083 56.865 55.803 -0.034 0.000 0.851 141 Q CB 0.045 28.805 28.738 0.037 0.000 0.928 141 Q HN 0.418 nan 8.270 nan 0.000 0.459 142 T N -1.986 112.468 114.554 -0.168 0.000 3.504 142 T HA 0.299 4.650 4.350 0.001 0.000 0.286 142 T C -2.346 172.122 174.700 -0.386 0.000 1.530 142 T CA -1.610 60.369 62.100 -0.202 0.000 1.652 142 T CB 1.308 70.123 68.868 -0.088 0.000 0.895 142 T HN -0.122 nan 8.240 nan 0.000 0.674 143 P HA -0.111 nan 4.420 nan 0.000 0.215 143 P C 1.338 178.342 177.300 -0.494 0.000 1.157 143 P CA 1.208 63.870 63.100 -0.730 0.000 0.868 143 P CB 0.172 31.464 31.700 -0.680 0.000 0.788 144 N N -0.544 117.974 118.700 -0.303 0.000 2.120 144 N HA -0.147 4.594 4.740 0.001 0.000 0.188 144 N C 1.969 177.369 175.510 -0.183 0.000 1.024 144 N CA 0.914 53.840 53.050 -0.208 0.000 0.852 144 N CB -0.772 37.628 38.487 -0.145 0.000 1.003 144 N HN 0.128 nan 8.380 nan 0.000 0.424 145 R N 0.923 121.325 120.500 -0.163 0.000 2.066 145 R HA 0.037 4.378 4.340 0.001 0.000 0.232 145 R C 1.892 178.126 176.300 -0.110 0.000 1.131 145 R CA 1.244 57.299 56.100 -0.076 0.000 0.955 145 R CB -0.329 29.985 30.300 0.023 0.000 0.851 145 R HN 0.171 nan 8.270 nan 0.000 0.432 146 A N 1.431 124.032 122.820 -0.366 0.000 1.908 146 A HA -0.219 4.102 4.320 0.001 0.000 0.218 146 A C 2.155 179.571 177.584 -0.280 0.000 1.181 146 A CA 1.754 53.364 52.037 -0.713 0.000 0.627 146 A CB -0.471 17.707 19.000 -1.369 0.000 0.818 146 A HN 0.368 nan 8.150 nan 0.000 0.445 147 K N -0.629 119.662 120.400 -0.183 0.000 2.063 147 K HA -0.155 4.166 4.320 0.001 0.000 0.208 147 K C 2.354 178.941 176.600 -0.021 0.000 1.048 147 K CA 1.507 57.774 56.287 -0.032 0.000 0.928 147 K CB -0.147 32.311 32.500 -0.070 0.000 0.713 147 K HN 0.464 nan 8.250 nan 0.000 0.442 148 R N -0.171 120.284 120.500 -0.076 0.000 2.075 148 R HA -0.081 4.260 4.340 0.001 0.000 0.232 148 R C 2.250 178.607 176.300 0.094 0.000 1.126 148 R CA 1.316 57.343 56.100 -0.122 0.000 0.963 148 R CB -0.250 29.819 30.300 -0.386 0.000 0.858 148 R HN 0.060 nan 8.270 nan 0.000 0.435 149 V N 1.349 121.390 119.914 0.211 0.000 2.427 149 V HA -0.200 3.921 4.120 0.001 0.000 0.248 149 V C 2.220 178.502 176.094 0.314 0.000 1.051 149 V CA 1.562 64.068 62.300 0.344 0.000 1.048 149 V CB -0.344 31.756 31.823 0.461 0.000 0.666 149 V HN 0.257 nan 8.190 nan 0.000 0.456 150 I N -0.062 120.665 120.570 0.262 0.000 2.315 150 I HA -0.212 3.958 4.170 0.001 0.000 0.248 150 I C 2.513 178.758 176.117 0.213 0.000 1.117 150 I CA 1.661 63.109 61.300 0.248 0.000 1.404 150 I CB -0.593 37.517 38.000 0.184 0.000 1.071 150 I HN 0.280 nan 8.210 nan 0.000 0.419 151 T N -0.049 114.586 114.554 0.136 0.000 2.788 151 T HA -0.148 4.203 4.350 0.001 0.000 0.268 151 T C 1.918 176.644 174.700 0.042 0.000 1.044 151 T CA 1.938 64.085 62.100 0.079 0.000 1.139 151 T CB -0.254 68.638 68.868 0.039 0.000 0.867 151 T HN 0.367 nan 8.240 nan 0.000 0.454 152 T N 1.416 116.018 114.554 0.081 0.000 2.777 152 T HA -0.004 4.346 4.350 0.001 0.000 0.266 152 T C 1.530 176.144 174.700 -0.143 0.000 1.040 152 T CA 0.805 62.886 62.100 -0.031 0.000 1.141 152 T CB -0.437 68.475 68.868 0.074 0.000 0.868 152 T HN 0.331 nan 8.240 nan 0.000 0.444 153 F N 1.735 121.611 119.950 -0.124 0.000 2.146 153 F HA 0.036 4.562 4.527 -0.000 0.000 0.298 153 F C 2.574 178.200 175.800 -0.290 0.000 1.096 153 F CA 1.149 59.045 58.000 -0.172 0.000 1.275 153 F CB -0.081 38.915 39.000 -0.007 0.000 1.008 153 F HN -0.099 nan 8.300 nan 0.000 0.480 154 R N -0.379 120.140 120.500 0.032 0.000 2.066 154 R HA -0.144 4.196 4.340 0.001 0.000 0.232 154 R C 2.246 178.332 176.300 -0.356 0.000 1.131 154 R CA 2.109 58.201 56.100 -0.014 0.000 0.955 154 R CB -0.624 29.754 30.300 0.130 0.000 0.851 154 R HN 0.423 nan 8.270 nan 0.000 0.432 155 T N -3.646 110.730 114.554 -0.296 0.000 3.054 155 T HA 0.146 4.497 4.350 0.001 0.000 0.259 155 T C 1.332 175.772 174.700 -0.434 0.000 1.092 155 T CA 0.630 62.549 62.100 -0.302 0.000 1.121 155 T CB 0.245 69.022 68.868 -0.151 0.000 0.912 155 T HN 0.450 nan 8.240 nan 0.000 0.489 156 G N 1.753 110.223 108.800 -0.549 0.000 2.179 156 G HA2 -0.214 3.746 3.960 0.001 0.000 0.257 156 G HA3 -0.214 3.746 3.960 0.001 0.000 0.257 156 G C 0.222 174.846 174.900 -0.461 0.000 1.010 156 G CA 0.818 45.576 45.100 -0.571 0.000 0.736 156 G HN 1.272 nan 8.290 nan 0.000 0.513 157 T N -4.745 109.573 114.554 -0.392 0.000 2.907 157 T HA 0.597 4.948 4.350 0.001 0.000 0.290 157 T C 0.387 174.892 174.700 -0.325 0.000 1.066 157 T CA -0.551 61.359 62.100 -0.316 0.000 1.012 157 T CB 1.403 70.198 68.868 -0.121 0.000 1.184 157 T HN 0.286 nan 8.240 nan 0.000 0.522 158 W N 0.253 121.569 121.300 0.026 0.000 3.330 158 W HA 0.241 4.902 4.660 0.002 0.000 0.348 158 W C 0.962 177.561 176.519 0.134 0.000 1.205 158 W CA -0.580 56.825 57.345 0.099 0.000 1.841 158 W CB 0.101 29.595 29.460 0.057 0.000 1.084 158 W HN 0.732 nan 8.180 nan 0.000 0.665 159 D N 1.063 121.598 120.400 0.225 0.000 2.149 159 D HA -0.263 4.378 4.640 0.001 0.000 0.194 159 D C 2.219 178.600 176.300 0.136 0.000 1.001 159 D CA 1.974 56.065 54.000 0.153 0.000 0.849 159 D CB -0.754 40.089 40.800 0.072 0.000 0.939 159 D HN 0.211 nan 8.370 nan 0.000 0.449 160 A N -0.343 122.546 122.820 0.113 0.000 2.125 160 A HA -0.178 4.143 4.320 0.001 0.000 0.219 160 A C 1.372 178.868 177.584 -0.145 0.000 1.156 160 A CA 0.991 53.000 52.037 -0.046 0.000 0.671 160 A CB -0.664 18.256 19.000 -0.133 0.000 0.794 160 A HN 0.311 nan 8.150 nan 0.000 0.459 161 Y N -0.682 119.706 120.300 0.147 0.000 2.507 161 Y HA 0.269 4.820 4.550 0.001 0.000 0.254 161 Y C 0.778 176.723 175.900 0.076 0.000 1.171 161 Y CA -0.096 58.076 58.100 0.120 0.000 1.238 161 Y CB 0.284 38.845 38.460 0.168 0.000 1.148 161 Y HN 0.151 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.513 120.400 0.188 0.000 2.780 162 K HA 0.000 4.321 4.320 0.001 0.000 0.191 162 K CA 0.000 56.358 56.287 0.119 0.000 0.838 162 K CB 0.000 32.572 32.500 0.119 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543