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 3gum_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRXAAI DATA SEQUENCE NEVFQMGVTG VAGFTNVLRM LQQKRWDEAA VNLAKSRWYN QcPDRAKRVI 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 0.000 175.884 176.300 -0.693 0.000 1.140 1 M CA 0.000 54.859 55.300 -0.735 0.000 0.988 1 M CB 0.000 31.814 32.600 -1.309 0.000 1.302 2 N N 2.296 120.653 118.700 -0.571 0.000 3.179 2 N HA 0.444 -5.754 4.740 -18.230 0.000 0.250 2 N C -0.278 175.130 175.510 -0.169 0.000 1.507 2 N CA -0.750 52.187 53.050 -0.188 0.000 0.883 2 N CB 0.262 38.746 38.487 -0.004 0.000 1.435 2 N HN 0.530 nan 8.380 nan 0.000 0.532 3 I N -0.525 119.977 120.570 -0.113 0.000 2.394 3 I HA 0.115 -6.654 4.170 -18.230 0.000 0.251 3 I C 0.858 176.795 176.117 -0.300 0.000 1.136 3 I CA 1.302 62.455 61.300 -0.245 0.000 1.425 3 I CB -0.400 37.367 38.000 -0.389 0.000 1.079 3 I HN 0.579 nan 8.210 nan 0.000 0.425 4 F N 1.037 120.962 119.950 -0.042 0.000 2.098 4 F HA -0.088 -6.494 4.527 -18.222 0.000 0.294 4 F C 2.485 178.379 175.800 0.156 0.000 1.107 4 F CA 1.658 59.716 58.000 0.098 0.000 1.234 4 F CB -0.982 38.050 39.000 0.054 0.000 1.002 4 F HN 0.059 nan 8.300 nan 0.000 0.472 5 E N 0.041 120.346 120.200 0.176 0.000 2.085 5 E HA -0.281 -6.869 4.350 -18.230 0.000 0.194 5 E C 2.196 178.753 176.600 -0.071 0.000 0.994 5 E CA 1.507 57.919 56.400 0.021 0.000 0.801 5 E CB -0.370 29.282 29.700 -0.079 0.000 0.743 5 E HN 0.421 nan 8.360 nan 0.000 0.453 6 M N 0.756 120.229 119.600 -0.211 0.000 2.108 6 M HA -0.193 -6.652 4.480 -18.230 0.000 0.261 6 M C 2.077 178.321 176.300 -0.092 0.000 1.066 6 M CA 1.533 56.620 55.300 -0.355 0.000 1.107 6 M CB 0.015 32.352 32.600 -0.438 0.000 1.356 6 M HN 0.128 nan 8.290 nan 0.000 0.406 7 L N -0.374 120.831 121.223 -0.030 0.000 2.109 7 L HA -0.165 -6.764 4.340 -18.230 0.000 0.207 7 L C 2.602 179.461 176.870 -0.019 0.000 1.086 7 L CA 1.018 55.855 54.840 -0.005 0.000 0.760 7 L CB -0.541 41.480 42.059 -0.063 0.000 0.910 7 L HN 0.312 nan 8.230 nan 0.000 0.437 8 R N -0.023 120.460 120.500 -0.027 0.000 2.105 8 R HA -0.146 -6.744 4.340 -18.230 0.000 0.239 8 R C 2.209 178.501 176.300 -0.013 0.000 1.135 8 R CA 1.297 57.332 56.100 -0.108 0.000 0.967 8 R CB -0.376 29.881 30.300 -0.072 0.000 0.861 8 R HN 0.374 nan 8.270 nan 0.000 0.442 9 I N 0.737 121.344 120.570 0.062 0.000 2.233 9 I HA -0.236 -7.004 4.170 -18.230 0.000 0.243 9 I C 1.567 177.763 176.117 0.132 0.000 1.093 9 I CA 1.238 62.609 61.300 0.119 0.000 1.380 9 I CB -0.197 37.950 38.000 0.245 0.000 1.067 9 I HN 0.070 nan 8.210 nan 0.000 0.413 10 D N 0.405 120.915 120.400 0.184 0.000 2.149 10 D HA -0.117 -6.415 4.640 -18.230 0.000 0.201 10 D C 2.041 178.426 176.300 0.143 0.000 0.972 10 D CA 1.039 55.151 54.000 0.185 0.000 0.835 10 D CB -0.072 40.881 40.800 0.256 0.000 0.966 10 D HN 0.287 nan 8.370 nan 0.000 0.476 11 E N 0.258 120.524 120.200 0.110 0.000 2.400 11 E HA 0.144 -6.444 4.350 -18.230 0.000 0.195 11 E C 1.541 178.180 176.600 0.064 0.000 1.012 11 E CA 0.444 56.921 56.400 0.129 0.000 0.875 11 E CB 0.408 30.206 29.700 0.163 0.000 0.859 11 E HN 0.186 nan 8.360 nan 0.000 0.498 12 G N 2.094 110.900 108.800 0.010 0.000 2.627 12 G HA2 -0.307 -7.285 3.960 -18.230 0.000 0.312 12 G HA3 -0.307 -7.285 3.960 -18.230 0.000 0.312 12 G C -0.219 174.652 174.900 -0.048 0.000 1.299 12 G CA 0.543 45.627 45.100 -0.027 0.000 0.989 12 G HN 0.334 nan 8.290 nan 0.000 0.547 13 L N -1.008 120.184 121.223 -0.052 0.000 2.676 13 L HA 0.734 -5.864 4.340 -18.230 0.000 0.262 13 L C -1.001 175.832 176.870 -0.061 0.000 0.932 13 L CA -0.698 54.116 54.840 -0.044 0.000 0.932 13 L CB 1.804 43.832 42.059 -0.052 0.000 1.355 13 L HN 0.704 nan 8.230 nan 0.000 0.421 14 R N 5.290 125.773 120.500 -0.027 0.000 2.494 14 R HA 0.574 -6.025 4.340 -18.230 0.000 0.305 14 R C -0.270 176.065 176.300 0.059 0.000 0.959 14 R CA -0.630 55.450 56.100 -0.033 0.000 0.864 14 R CB 1.738 31.962 30.300 -0.126 0.000 1.159 14 R HN 0.768 nan 8.270 nan 0.000 0.446 15 L N 2.159 123.406 121.223 0.041 0.000 2.872 15 L HA 0.296 -6.302 4.340 -18.230 0.000 0.245 15 L C 0.284 177.194 176.870 0.066 0.000 1.211 15 L CA 0.008 54.880 54.840 0.052 0.000 1.013 15 L CB -0.078 41.997 42.059 0.028 0.000 1.326 15 L HN 0.480 nan 8.230 nan 0.000 0.525 16 K N -0.264 120.195 120.400 0.099 0.000 2.546 16 K HA 0.425 -6.194 4.320 -18.230 0.000 0.264 16 K C -0.674 176.042 176.600 0.195 0.000 0.937 16 K CA -0.839 55.516 56.287 0.113 0.000 0.833 16 K CB 1.946 34.492 32.500 0.076 0.000 1.378 16 K HN -0.109 nan 8.250 nan 0.000 0.432 17 I N 3.407 124.075 120.570 0.163 0.000 2.845 17 I HA -0.061 -6.829 4.170 -18.230 0.000 0.296 17 I C -0.248 176.053 176.117 0.307 0.000 1.216 17 I CA 0.279 61.697 61.300 0.196 0.000 1.438 17 I CB -0.406 37.644 38.000 0.082 0.000 1.342 17 I HN 0.639 nan 8.210 nan 0.000 0.577 18 Y N 4.066 124.460 120.300 0.157 0.000 2.638 18 Y HA 0.610 -5.781 4.550 -18.236 0.000 0.339 18 Y C -0.872 175.138 175.900 0.184 0.000 1.084 18 Y CA -1.940 56.252 58.100 0.152 0.000 1.068 18 Y CB 0.754 39.272 38.460 0.096 0.000 1.294 18 Y HN 0.275 nan 8.280 nan 0.000 0.480 19 K N 2.488 122.943 120.400 0.093 0.000 2.258 19 K HA 0.173 -6.445 4.320 -18.230 0.000 0.284 19 K C -0.717 175.839 176.600 -0.073 0.000 1.051 19 K CA -0.517 55.709 56.287 -0.103 0.000 0.923 19 K CB 0.493 32.937 32.500 -0.094 0.000 1.046 19 K HN 0.841 nan 8.250 nan 0.000 0.474 20 D N 1.292 121.552 120.400 -0.234 0.000 2.414 20 D HA -0.051 -6.349 4.640 -18.230 0.000 0.259 20 D C 1.187 177.482 176.300 -0.008 0.000 1.269 20 D CA -0.526 53.452 54.000 -0.038 0.000 1.028 20 D CB 0.166 40.936 40.800 -0.050 0.000 1.093 20 D HN 0.581 nan 8.370 nan 0.000 0.545 21 c N -2.119 116.507 118.600 0.043 0.000 2.432 21 c HA 0.049 -6.320 4.570 -18.230 0.000 0.280 21 c C 1.924 175.973 174.090 -0.068 0.000 1.353 21 c CA 0.102 56.436 56.329 0.007 0.000 1.766 21 c CB -1.256 41.278 42.510 0.041 0.000 1.924 21 c HN 0.625 nan 8.230 nan 0.000 0.509 22 E N 0.878 121.013 120.200 -0.110 0.000 2.511 22 E HA 0.238 -6.350 4.350 -18.230 0.000 0.196 22 E C 1.787 178.026 176.600 -0.602 0.000 1.066 22 E CA 0.501 56.730 56.400 -0.285 0.000 0.871 22 E CB -0.193 29.358 29.700 -0.248 0.000 0.863 22 E HN 0.855 nan 8.360 nan 0.000 0.520 23 G N 0.541 109.083 108.800 -0.430 0.000 2.157 23 G HA2 -0.263 -7.241 3.960 -18.230 0.000 0.248 23 G HA3 -0.263 -7.241 3.960 -18.230 0.000 0.248 23 G C -0.290 174.328 174.900 -0.470 0.000 0.979 23 G CA 0.036 44.877 45.100 -0.431 0.000 0.650 23 G HN 0.166 nan 8.290 nan 0.000 0.529 24 Y N -0.348 119.825 120.300 -0.212 0.000 2.376 24 Y HA 0.669 -5.727 4.550 -18.244 0.000 0.325 24 Y C 0.649 176.373 175.900 -0.292 0.000 1.199 24 Y CA -2.010 55.926 58.100 -0.272 0.000 1.206 24 Y CB 0.456 38.827 38.460 -0.148 0.000 1.229 24 Y HN 0.127 nan 8.280 nan 0.000 0.480 25 Y N 1.043 121.371 120.300 0.047 0.000 2.465 25 Y HA 0.329 -6.058 4.550 -18.228 0.000 0.331 25 Y C 0.550 176.370 175.900 -0.133 0.000 1.102 25 Y CA -0.042 58.019 58.100 -0.066 0.000 1.358 25 Y CB 0.188 38.639 38.460 -0.016 0.000 1.213 25 Y HN 0.519 nan 8.280 nan 0.000 0.525 26 T N 4.542 119.031 114.554 -0.107 0.000 2.841 26 T HA 0.745 -5.844 4.350 -18.230 0.000 0.296 26 T C -1.159 173.536 174.700 -0.008 0.000 1.166 26 T CA -0.717 61.272 62.100 -0.185 0.000 1.007 26 T CB 2.157 70.745 68.868 -0.467 0.000 1.253 26 T HN 0.562 nan 8.240 nan 0.000 0.511 27 I N -0.884 119.806 120.570 0.200 0.000 3.176 27 I HA 0.545 -6.223 4.170 -18.230 0.000 0.311 27 I C 0.607 176.910 176.117 0.310 0.000 1.373 27 I CA 0.277 61.766 61.300 0.314 0.000 0.938 27 I CB 1.374 39.503 38.000 0.214 0.000 1.322 27 I HN 0.914 nan 8.210 nan 0.000 0.499 28 G N 3.193 112.130 108.800 0.228 0.000 2.611 28 G HA2 -0.289 -7.267 3.960 -18.230 0.000 0.301 28 G HA3 -0.289 -7.267 3.960 -18.230 0.000 0.301 28 G C -0.138 174.863 174.900 0.167 0.000 1.233 28 G CA 0.531 45.730 45.100 0.164 0.000 0.993 28 G HN 0.793 nan 8.290 nan 0.000 0.553 29 I N 2.309 122.969 120.570 0.150 0.000 2.395 29 I HA 0.485 -6.283 4.170 -18.230 0.000 0.282 29 I C 1.335 177.668 176.117 0.360 0.000 1.107 29 I CA 0.574 61.917 61.300 0.072 0.000 1.210 29 I CB 0.362 38.107 38.000 -0.425 0.000 1.456 29 I HN 1.728 nan 8.210 nan 0.000 0.504 30 G N 3.194 112.224 108.800 0.383 0.000 2.225 30 G HA2 -0.343 -7.321 3.960 -18.230 0.000 0.267 30 G HA3 -0.343 -7.321 3.960 -18.230 0.000 0.267 30 G C 0.133 175.211 174.900 0.297 0.000 1.024 30 G CA 0.089 45.449 45.100 0.432 0.000 0.784 30 G HN 0.778 nan 8.290 nan 0.000 0.507 31 H N -0.470 118.712 119.070 0.186 0.000 2.934 31 H HA 0.514 -5.866 4.556 -18.228 0.000 0.273 31 H C 0.532 175.874 175.328 0.023 0.000 1.121 31 H CA -0.785 55.307 56.048 0.073 0.000 1.451 31 H CB 0.499 30.323 29.762 0.104 0.000 1.469 31 H HN 0.319 nan 8.280 nan 0.000 0.476 32 L N 6.192 127.153 121.223 -0.437 0.000 2.361 32 L HA 0.099 -6.499 4.340 -18.230 0.000 0.278 32 L C -0.026 176.613 176.870 -0.385 0.000 1.113 32 L CA 0.355 55.011 54.840 -0.307 0.000 0.849 32 L CB 0.256 42.167 42.059 -0.248 0.000 1.155 32 L HN 0.855 nan 8.230 nan 0.000 0.452 33 L N 3.082 124.226 121.223 -0.130 0.000 2.145 33 L HA 0.192 -6.406 4.340 -18.230 0.000 0.201 33 L C 0.812 177.658 176.870 -0.039 0.000 1.075 33 L CA 0.773 55.595 54.840 -0.030 0.000 0.773 33 L CB -0.113 41.983 42.059 0.062 0.000 0.936 33 L HN 0.767 nan 8.230 nan 0.000 0.451 34 T N -2.084 112.460 114.554 -0.015 0.000 2.893 34 T HA 0.195 -6.393 4.350 -18.230 0.000 0.337 34 T C -0.382 174.271 174.700 -0.078 0.000 1.587 34 T CA -0.636 61.444 62.100 -0.034 0.000 1.066 34 T CB 1.651 70.540 68.868 0.036 0.000 1.414 34 T HN -0.059 nan 8.240 nan 0.000 0.488 35 K N 0.956 121.223 120.400 -0.222 0.000 2.393 35 K HA 0.269 -6.349 4.320 -18.230 0.000 0.193 35 K C 0.860 177.420 176.600 -0.066 0.000 1.026 35 K CA -0.071 55.968 56.287 -0.413 0.000 1.064 35 K CB 0.338 32.387 32.500 -0.751 0.000 0.833 35 K HN 0.435 nan 8.250 nan 0.000 0.521 36 S N 1.923 117.638 115.700 0.025 0.000 2.558 36 S HA 0.013 -6.456 4.470 -18.230 0.000 0.291 36 S C -1.559 173.164 174.600 0.205 0.000 1.306 36 S CA -1.168 57.094 58.200 0.103 0.000 1.056 36 S CB 0.583 63.843 63.200 0.101 0.000 0.836 36 S HN 0.096 nan 8.310 nan 0.000 0.504 37 P HA 0.094 nan 4.420 nan 0.000 0.245 37 P C -0.280 177.225 177.300 0.341 0.000 1.212 37 P CA 0.237 63.447 63.100 0.183 0.000 0.774 37 P CB -0.070 31.688 31.700 0.096 0.000 0.999 38 D N 0.667 121.245 120.400 0.296 0.000 2.359 38 D HA 0.051 -6.247 4.640 -18.230 0.000 0.230 38 D C 1.138 177.446 176.300 0.014 0.000 1.118 38 D CA -0.548 53.546 54.000 0.157 0.000 0.844 38 D CB 0.916 41.759 40.800 0.071 0.000 1.059 38 D HN -0.197 nan 8.370 nan 0.000 0.493 39 L N 5.057 126.188 121.223 -0.154 0.000 2.079 39 L HA -0.125 -6.723 4.340 -18.230 0.000 0.210 39 L C 1.195 177.861 176.870 -0.341 0.000 1.081 39 L CA 1.718 56.206 54.840 -0.587 0.000 0.752 39 L CB -0.583 41.260 42.059 -0.359 0.000 0.896 39 L HN 0.319 nan 8.230 nan 0.000 0.433 40 N N 0.659 119.265 118.700 -0.157 0.000 2.244 40 N HA -0.103 -6.301 4.740 -18.230 0.000 0.183 40 N C 1.880 177.342 175.510 -0.079 0.000 1.016 40 N CA 1.516 54.508 53.050 -0.097 0.000 0.866 40 N CB -0.495 37.962 38.487 -0.050 0.000 0.980 40 N HN 0.588 nan 8.380 nan 0.000 0.430 41 A N 1.217 123.998 122.820 -0.065 0.000 1.898 41 A HA 0.073 -6.546 4.320 -18.230 0.000 0.216 41 A C 2.372 179.923 177.584 -0.055 0.000 1.181 41 A CA 1.761 53.775 52.037 -0.038 0.000 0.620 41 A CB -0.810 18.188 19.000 -0.003 0.000 0.819 41 A HN 0.295 nan 8.150 nan 0.000 0.442 42 A N -0.308 122.444 122.820 -0.114 0.000 2.024 42 A HA -0.166 -6.784 4.320 -18.230 0.000 0.220 42 A C 2.079 179.602 177.584 -0.102 0.000 1.164 42 A CA 1.867 53.830 52.037 -0.123 0.000 0.643 42 A CB -0.382 18.441 19.000 -0.295 0.000 0.806 42 A HN 0.572 nan 8.150 nan 0.000 0.451 43 K N 0.241 120.570 120.400 -0.119 0.000 2.062 43 K HA -0.099 -6.718 4.320 -18.230 0.000 0.205 43 K C 2.436 179.015 176.600 -0.035 0.000 1.051 43 K CA 1.492 57.737 56.287 -0.071 0.000 0.941 43 K CB -0.180 32.277 32.500 -0.073 0.000 0.719 43 K HN 0.630 nan 8.250 nan 0.000 0.440 44 S N 1.729 117.409 115.700 -0.033 0.000 2.351 44 S HA -0.192 -6.660 4.470 -18.230 0.000 0.220 44 S C 1.749 176.347 174.600 -0.005 0.000 1.035 44 S CA 1.038 59.228 58.200 -0.017 0.000 1.031 44 S CB -0.476 62.715 63.200 -0.015 0.000 0.928 44 S HN 0.191 nan 8.310 nan 0.000 0.433 45 E N 1.349 121.548 120.200 -0.001 0.000 2.108 45 E HA -0.201 -6.790 4.350 -18.230 0.000 0.203 45 E C 2.039 178.662 176.600 0.039 0.000 1.022 45 E CA 1.258 57.669 56.400 0.019 0.000 0.823 45 E CB -0.737 28.976 29.700 0.021 0.000 0.744 45 E HN 0.504 nan 8.360 nan 0.000 0.456 46 L N 1.583 122.826 121.223 0.033 0.000 1.994 46 L HA -0.180 -6.778 4.340 -18.230 0.000 0.208 46 L C 1.648 178.528 176.870 0.017 0.000 1.071 46 L CA 2.022 56.885 54.840 0.039 0.000 0.745 46 L CB -0.431 41.647 42.059 0.033 0.000 0.892 46 L HN -0.093 nan 8.230 nan 0.000 0.431 47 D N -0.277 120.127 120.400 0.008 0.000 2.123 47 D HA -0.239 -6.537 4.640 -18.230 0.000 0.196 47 D C 2.109 178.412 176.300 0.004 0.000 0.992 47 D CA 1.495 55.497 54.000 0.003 0.000 0.833 47 D CB -0.207 40.593 40.800 -0.001 0.000 0.954 47 D HN 0.387 nan 8.370 nan 0.000 0.455 48 K N 0.460 120.864 120.400 0.007 0.000 2.103 48 K HA -0.102 -6.721 4.320 -18.230 0.000 0.207 48 K C 1.864 178.471 176.600 0.010 0.000 1.048 48 K CA 1.326 57.618 56.287 0.008 0.000 0.930 48 K CB -0.019 32.487 32.500 0.010 0.000 0.716 48 K HN 0.078 nan 8.250 nan 0.000 0.444 49 A N 0.796 123.625 122.820 0.015 0.000 1.970 49 A HA -0.018 -6.636 4.320 -18.230 0.000 0.216 49 A C 1.869 179.443 177.584 -0.017 0.000 1.170 49 A CA 0.813 52.852 52.037 0.003 0.000 0.645 49 A CB -0.119 18.883 19.000 0.002 0.000 0.816 49 A HN 0.267 nan 8.150 nan 0.000 0.447 50 I N -1.759 118.803 120.570 -0.013 0.000 2.731 50 I HA 0.161 -6.607 4.170 -18.230 0.000 0.260 50 I C 1.776 177.889 176.117 -0.007 0.000 1.138 50 I CA 1.440 62.732 61.300 -0.014 0.000 1.461 50 I CB -1.511 36.483 38.000 -0.009 0.000 1.128 50 I HN 0.501 nan 8.210 nan 0.000 0.438 51 G N 2.610 111.408 108.800 -0.003 0.000 2.130 51 G HA2 -0.228 -7.206 3.960 -18.230 0.000 0.216 51 G HA3 -0.228 -7.206 3.960 -18.230 0.000 0.216 51 G C 0.258 175.157 174.900 -0.002 0.000 0.999 51 G CA 0.285 45.384 45.100 -0.002 0.000 0.686 51 G HN 0.616 nan 8.290 nan 0.000 0.515 52 R N -2.083 118.416 120.500 -0.001 0.000 2.733 52 R HA 0.575 -6.023 4.340 -18.230 0.000 0.272 52 R C -1.205 175.095 176.300 -0.000 0.000 1.029 52 R CA -1.189 54.911 56.100 -0.001 0.000 0.888 52 R CB 0.202 30.502 30.300 -0.000 0.000 1.251 52 R HN -0.039 nan 8.270 nan 0.000 0.464 53 N N 0.501 119.201 118.700 -0.001 0.000 2.402 53 N HA 0.141 -6.058 4.740 -18.230 0.000 0.252 53 N C 0.130 175.640 175.510 0.001 0.000 1.118 53 N CA -0.442 52.608 53.050 -0.001 0.000 0.945 53 N CB 0.694 39.180 38.487 -0.002 0.000 1.147 53 N HN 0.561 nan 8.380 nan 0.000 0.495 54 C N 1.711 121.012 119.300 0.002 0.000 2.486 54 C HA -0.064 -6.542 4.460 -18.230 0.000 0.279 54 C C 1.907 176.901 174.990 0.006 0.000 1.302 54 C CA 0.249 59.270 59.018 0.005 0.000 1.720 54 C CB -0.755 26.990 27.740 0.009 0.000 2.030 54 C HN 0.732 nan 8.230 nan 0.000 0.490 55 N N 0.999 119.701 118.700 0.004 0.000 2.333 55 N HA 0.094 -6.104 4.740 -18.230 0.000 0.178 55 N C 1.369 176.878 175.510 -0.000 0.000 1.018 55 N CA 1.321 54.371 53.050 -0.001 0.000 0.882 55 N CB -0.313 38.171 38.487 -0.005 0.000 0.984 55 N HN 0.506 nan 8.380 nan 0.000 0.434 56 G N -0.485 108.319 108.800 0.007 0.000 3.839 56 G HA2 0.387 -6.591 3.960 -18.230 0.000 0.286 56 G HA3 0.387 -6.591 3.960 -18.230 0.000 0.286 56 G C -0.752 174.168 174.900 0.034 0.000 1.005 56 G CA -0.137 44.972 45.100 0.015 0.000 0.824 56 G HN 0.050 nan 8.290 nan 0.000 0.489 57 V N 2.122 122.052 119.914 0.028 0.000 2.588 57 V HA 0.619 -6.199 4.120 -18.230 0.000 0.304 57 V C -0.123 175.988 176.094 0.027 0.000 1.042 57 V CA -0.913 61.406 62.300 0.032 0.000 0.877 57 V CB 1.713 33.551 31.823 0.024 0.000 0.996 57 V HN 0.377 nan 8.190 nan 0.000 0.425 58 I N 1.449 122.038 120.570 0.032 0.000 3.023 58 I HA 0.894 -5.875 4.170 -18.230 0.000 0.312 58 I C 0.415 176.544 176.117 0.020 0.000 1.056 58 I CA -0.529 60.785 61.300 0.024 0.000 1.033 58 I CB 2.425 40.441 38.000 0.026 0.000 1.233 58 I HN 0.652 nan 8.210 nan 0.000 0.462 59 T N -1.057 113.506 114.554 0.015 0.000 2.862 59 T HA 0.299 -6.289 4.350 -18.230 0.000 0.276 59 T C 0.796 175.505 174.700 0.015 0.000 0.974 59 T CA -0.523 61.584 62.100 0.013 0.000 0.966 59 T CB 1.575 70.448 68.868 0.009 0.000 1.072 59 T HN 0.849 nan 8.240 nan 0.000 0.538 60 K N 0.144 120.551 120.400 0.011 0.000 2.026 60 K HA -0.158 -6.776 4.320 -18.230 0.000 0.208 60 K C 1.681 178.292 176.600 0.019 0.000 1.048 60 K CA 1.840 58.134 56.287 0.012 0.000 0.929 60 K CB -0.429 32.074 32.500 0.005 0.000 0.713 60 K HN 0.638 nan 8.250 nan 0.000 0.439 61 D N 0.649 121.058 120.400 0.015 0.000 2.149 61 D HA -0.166 -6.465 4.640 -18.230 0.000 0.198 61 D C 1.704 178.018 176.300 0.023 0.000 0.990 61 D CA 1.304 55.314 54.000 0.017 0.000 0.839 61 D CB 0.057 40.862 40.800 0.008 0.000 0.948 61 D HN 0.434 nan 8.370 nan 0.000 0.460 62 E N 0.771 120.982 120.200 0.019 0.000 2.152 62 E HA -0.056 -6.644 4.350 -18.230 0.000 0.192 62 E C 2.170 178.785 176.600 0.025 0.000 0.983 62 E CA 0.569 56.978 56.400 0.015 0.000 0.818 62 E CB 0.026 29.730 29.700 0.006 0.000 0.758 62 E HN 0.157 nan 8.360 nan 0.000 0.467 63 A N 1.711 124.554 122.820 0.038 0.000 1.933 63 A HA -0.200 -6.819 4.320 -18.230 0.000 0.218 63 A C 1.918 179.576 177.584 0.124 0.000 1.175 63 A CA 1.200 53.274 52.037 0.062 0.000 0.628 63 A CB -0.228 18.799 19.000 0.044 0.000 0.814 63 A HN 0.101 nan 8.150 nan 0.000 0.444 64 E N -0.298 119.973 120.200 0.118 0.000 2.285 64 E HA -0.120 -6.708 4.350 -18.230 0.000 0.194 64 E C 1.844 178.550 176.600 0.175 0.000 0.997 64 E CA 0.774 57.290 56.400 0.193 0.000 0.845 64 E CB -0.139 29.630 29.700 0.115 0.000 0.782 64 E HN 0.674 nan 8.360 nan 0.000 0.491 65 K N 1.212 121.672 120.400 0.099 0.000 2.007 65 K HA -0.044 -6.663 4.320 -18.230 0.000 0.206 65 K C 2.340 178.989 176.600 0.082 0.000 1.047 65 K CA 0.490 56.815 56.287 0.064 0.000 0.937 65 K CB -0.043 32.472 32.500 0.026 0.000 0.718 65 K HN 0.035 nan 8.250 nan 0.000 0.438 66 L N 0.510 121.768 121.223 0.059 0.000 2.043 66 L HA -0.234 -6.832 4.340 -18.230 0.000 0.212 66 L C 2.514 179.514 176.870 0.218 0.000 1.075 66 L CA 1.276 56.125 54.840 0.015 0.000 0.752 66 L CB -0.530 41.429 42.059 -0.167 0.000 0.891 66 L HN 0.222 nan 8.230 nan 0.000 0.432 67 F N 1.265 121.302 119.950 0.145 0.000 2.102 67 F HA -0.246 -6.663 4.527 -18.240 0.000 0.298 67 F C 2.323 178.320 175.800 0.328 0.000 1.105 67 F CA 1.929 60.101 58.000 0.287 0.000 1.239 67 F CB -0.582 38.564 39.000 0.244 0.000 0.991 67 F HN 0.089 nan 8.300 nan 0.000 0.474 68 N N -0.008 118.791 118.700 0.165 0.000 2.120 68 N HA -0.189 -6.387 4.740 -18.230 0.000 0.188 68 N C 1.834 177.403 175.510 0.098 0.000 1.024 68 N CA 1.615 54.711 53.050 0.076 0.000 0.852 68 N CB -0.200 38.304 38.487 0.028 0.000 1.003 68 N HN 0.472 nan 8.380 nan 0.000 0.424 69 Q N -0.387 119.474 119.800 0.101 0.000 2.084 69 Q HA -0.124 -6.723 4.340 -18.230 0.000 0.202 69 Q C 0.995 177.055 176.000 0.101 0.000 0.978 69 Q CA 1.326 57.179 55.803 0.083 0.000 0.844 69 Q CB -0.038 28.739 28.738 0.066 0.000 0.898 69 Q HN 0.453 nan 8.270 nan 0.000 0.426 70 D N 0.047 120.545 120.400 0.163 0.000 2.123 70 D HA -0.095 -6.394 4.640 -18.230 0.000 0.200 70 D C 2.049 178.475 176.300 0.210 0.000 0.976 70 D CA 0.708 54.792 54.000 0.140 0.000 0.831 70 D CB -0.169 40.724 40.800 0.156 0.000 0.974 70 D HN 0.014 nan 8.370 nan 0.000 0.469 71 V N 1.206 121.289 119.914 0.281 0.000 2.252 71 V HA -0.299 -7.117 4.120 -18.230 0.000 0.249 71 V C 2.173 178.293 176.094 0.043 0.000 1.056 71 V CA 2.165 64.530 62.300 0.108 0.000 1.022 71 V CB -0.600 31.062 31.823 -0.268 0.000 0.641 71 V HN 0.145 nan 8.190 nan 0.000 0.445 72 D N 0.139 120.568 120.400 0.047 0.000 2.106 72 D HA -0.214 -6.512 4.640 -18.230 0.000 0.191 72 D C 2.101 178.406 176.300 0.008 0.000 0.997 72 D CA 1.823 55.840 54.000 0.028 0.000 0.834 72 D CB -0.255 40.571 40.800 0.042 0.000 0.956 72 D HN 0.383 nan 8.370 nan 0.000 0.448 73 A N 0.295 123.124 122.820 0.015 0.000 1.940 73 A HA -0.034 -6.652 4.320 -18.230 0.000 0.219 73 A C 2.363 179.929 177.584 -0.030 0.000 1.176 73 A CA 2.312 54.342 52.037 -0.013 0.000 0.631 73 A CB -1.124 17.864 19.000 -0.020 0.000 0.814 73 A HN 0.379 nan 8.150 nan 0.000 0.446 74 A N -0.609 122.210 122.820 -0.002 0.000 1.902 74 A HA -0.005 -6.623 4.320 -18.230 0.000 0.217 74 A C 2.241 179.789 177.584 -0.060 0.000 1.181 74 A CA 1.816 53.852 52.037 -0.002 0.000 0.623 74 A CB -0.932 18.137 19.000 0.115 0.000 0.818 74 A HN 0.398 nan 8.150 nan 0.000 0.443 75 V N -0.059 119.813 119.914 -0.071 0.000 2.295 75 V HA -0.269 -7.088 4.120 -18.230 0.000 0.246 75 V C 2.642 178.649 176.094 -0.145 0.000 1.049 75 V CA 2.289 64.503 62.300 -0.144 0.000 1.024 75 V CB -0.833 30.929 31.823 -0.102 0.000 0.648 75 V HN 0.527 nan 8.190 nan 0.000 0.447 76 R N 0.188 120.636 120.500 -0.086 0.000 2.081 76 R HA -0.101 -6.700 4.340 -18.230 0.000 0.235 76 R C 2.483 178.736 176.300 -0.079 0.000 1.131 76 R CA 1.445 57.502 56.100 -0.071 0.000 0.960 76 R CB -0.873 29.402 30.300 -0.043 0.000 0.856 76 R HN 0.593 nan 8.270 nan 0.000 0.436 77 G N 1.042 109.795 108.800 -0.079 0.000 2.442 77 G HA2 -0.240 -7.218 3.960 -18.230 0.000 0.219 77 G HA3 -0.240 -7.218 3.960 -18.230 0.000 0.219 77 G C 1.425 176.269 174.900 -0.094 0.000 1.141 77 G CA 0.673 45.725 45.100 -0.079 0.000 0.763 77 G HN 0.175 nan 8.290 nan 0.000 0.554 78 I N 0.289 120.777 120.570 -0.137 0.000 2.202 78 I HA -0.086 -6.854 4.170 -18.230 0.000 0.242 78 I C 2.586 178.617 176.117 -0.145 0.000 1.091 78 I CA 0.708 61.906 61.300 -0.170 0.000 1.368 78 I CB -0.129 37.669 38.000 -0.336 0.000 1.058 78 I HN 0.106 nan 8.210 nan 0.000 0.410 79 L N -0.039 121.090 121.223 -0.157 0.000 2.275 79 L HA -0.128 -6.726 4.340 -18.230 0.000 0.215 79 L C 2.431 179.271 176.870 -0.050 0.000 1.119 79 L CA 1.063 55.847 54.840 -0.094 0.000 0.790 79 L CB -0.475 41.534 42.059 -0.084 0.000 0.919 79 L HN 0.191 nan 8.230 nan 0.000 0.443 80 R N -0.756 119.712 120.500 -0.054 0.000 2.223 80 R HA 0.051 -6.547 4.340 -18.230 0.000 0.198 80 R C 0.843 177.122 176.300 -0.034 0.000 0.984 80 R CA -0.131 55.946 56.100 -0.038 0.000 1.018 80 R CB 0.069 30.345 30.300 -0.040 0.000 0.945 80 R HN 0.217 nan 8.270 nan 0.000 0.479 81 N N 0.911 119.587 118.700 -0.040 0.000 2.430 81 N HA 0.046 -6.152 4.740 -18.230 0.000 0.265 81 N C 0.379 175.878 175.510 -0.017 0.000 1.100 81 N CA 0.081 53.111 53.050 -0.033 0.000 0.961 81 N CB 1.645 40.106 38.487 -0.043 0.000 1.075 81 N HN 0.082 nan 8.380 nan 0.000 0.478 82 A N 4.748 127.560 122.820 -0.013 0.000 2.067 82 A HA -0.088 -6.707 4.320 -18.230 0.000 0.219 82 A C 1.939 179.526 177.584 0.004 0.000 1.158 82 A CA 1.144 53.179 52.037 -0.002 0.000 0.661 82 A CB -0.001 18.996 19.000 -0.005 0.000 0.801 82 A HN 0.756 nan 8.150 nan 0.000 0.452 83 K N -0.503 119.896 120.400 -0.003 0.000 2.116 83 K HA 0.138 -6.481 4.320 -18.230 0.000 0.203 83 K C 1.648 178.260 176.600 0.021 0.000 1.052 83 K CA 0.926 57.215 56.287 0.004 0.000 0.952 83 K CB -0.182 32.312 32.500 -0.010 0.000 0.729 83 K HN 0.452 nan 8.250 nan 0.000 0.446 84 L N 0.782 122.016 121.223 0.019 0.000 2.162 84 L HA -0.032 -6.630 4.340 -18.230 0.000 0.205 84 L C 2.542 179.465 176.870 0.089 0.000 1.086 84 L CA 0.771 55.640 54.840 0.049 0.000 0.778 84 L CB -0.325 41.744 42.059 0.017 0.000 0.928 84 L HN 0.112 nan 8.230 nan 0.000 0.446 85 K N 0.861 121.297 120.400 0.059 0.000 2.009 85 K HA -0.153 -6.771 4.320 -18.230 0.000 0.210 85 K C -0.506 176.174 176.600 0.132 0.000 1.049 85 K CA 1.658 57.999 56.287 0.091 0.000 0.929 85 K CB -0.787 31.741 32.500 0.046 0.000 0.714 85 K HN 0.152 nan 8.250 nan 0.000 0.440 86 P HA -0.120 nan 4.420 nan 0.000 0.220 86 P C 1.436 178.793 177.300 0.095 0.000 1.148 86 P CA 1.034 64.182 63.100 0.080 0.000 0.803 86 P CB 0.027 31.756 31.700 0.049 0.000 0.782 87 V N -0.904 119.078 119.914 0.114 0.000 2.283 87 V HA -0.237 -7.055 4.120 -18.230 0.000 0.243 87 V C 2.531 178.726 176.094 0.168 0.000 1.039 87 V CA 1.509 63.883 62.300 0.123 0.000 1.016 87 V CB -1.594 30.299 31.823 0.116 0.000 0.650 87 V HN -0.061 nan 8.190 nan 0.000 0.449 88 Y N 1.733 122.083 120.300 0.084 0.000 2.062 88 Y HA -0.349 -6.742 4.550 -18.239 0.000 0.276 88 Y C 2.375 178.318 175.900 0.071 0.000 1.189 88 Y CA 2.361 60.511 58.100 0.085 0.000 1.130 88 Y CB -0.397 38.099 38.460 0.061 0.000 0.959 88 Y HN 0.336 nan 8.280 nan 0.000 0.499 89 D N -1.202 119.279 120.400 0.134 0.000 2.264 89 D HA -0.124 -6.422 4.640 -18.230 0.000 0.208 89 D C 2.363 178.658 176.300 -0.008 0.000 0.966 89 D CA 1.402 55.432 54.000 0.050 0.000 0.864 89 D CB -0.368 40.493 40.800 0.102 0.000 0.933 89 D HN 0.517 nan 8.370 nan 0.000 0.499 90 S N -0.369 115.343 115.700 0.020 0.000 2.470 90 S HA 0.009 -6.459 4.470 -18.230 0.000 0.225 90 S C 1.148 175.772 174.600 0.040 0.000 1.006 90 S CA -0.142 58.079 58.200 0.034 0.000 0.934 90 S CB -0.227 63.006 63.200 0.055 0.000 0.778 90 S HN 0.098 nan 8.310 nan 0.000 0.517 91 L N 3.578 124.803 121.223 0.002 0.000 2.461 91 L HA 0.196 -6.402 4.340 -18.230 0.000 0.272 91 L C 0.695 177.506 176.870 -0.099 0.000 1.197 91 L CA -0.495 54.346 54.840 0.002 0.000 0.836 91 L CB 0.264 42.290 42.059 -0.054 0.000 1.105 91 L HN 0.466 nan 8.230 nan 0.000 0.477 92 D N 1.854 122.197 120.400 -0.095 0.000 2.371 92 D HA 0.062 -6.236 4.640 -18.230 0.000 0.242 92 D C 0.854 177.033 176.300 -0.201 0.000 1.218 92 D CA 0.009 53.927 54.000 -0.136 0.000 0.945 92 D CB 1.148 41.857 40.800 -0.152 0.000 1.137 92 D HN 0.585 nan 8.370 nan 0.000 0.464 93 A N 0.990 123.709 122.820 -0.168 0.000 1.884 93 A HA -0.186 -6.804 4.320 -18.230 0.000 0.219 93 A C 2.370 179.819 177.584 -0.225 0.000 1.197 93 A CA 2.212 54.157 52.037 -0.153 0.000 0.637 93 A CB -1.051 17.901 19.000 -0.081 0.000 0.827 93 A HN 0.464 nan 8.150 nan 0.000 0.450 94 V N -0.320 119.393 119.914 -0.336 0.000 2.379 94 V HA -0.207 -7.025 4.120 -18.230 0.000 0.245 94 V C 2.573 178.323 176.094 -0.574 0.000 1.044 94 V CA 2.051 63.995 62.300 -0.593 0.000 1.036 94 V CB -0.823 30.536 31.823 -0.773 0.000 0.664 94 V HN 0.507 nan 8.190 nan 0.000 0.453 95 R N -0.337 119.884 120.500 -0.465 0.000 2.148 95 R HA -0.014 -6.612 4.340 -18.230 0.000 0.227 95 R C 1.417 177.515 176.300 -0.337 0.000 1.103 95 R CA 0.429 56.264 56.100 -0.442 0.000 0.983 95 R CB -0.155 29.957 30.300 -0.314 0.000 0.874 95 R HN 0.500 nan 8.270 nan 0.000 0.451 99 A N 0.628 123.342 122.820 -0.176 0.000 1.898 99 A HA 0.084 -6.534 4.320 -18.230 0.000 0.216 99 A C 1.917 179.622 177.584 0.202 0.000 1.181 99 A CA 1.715 53.937 52.037 0.307 0.000 0.620 99 A CB -0.671 18.624 19.000 0.492 0.000 0.819 99 A HN 0.585 nan 8.150 nan 0.000 0.442 100 I N -0.039 120.613 120.570 0.137 0.000 2.252 100 I HA -0.232 -7.000 4.170 -18.230 0.000 0.245 100 I C 2.504 178.675 176.117 0.090 0.000 1.102 100 I CA 1.275 62.620 61.300 0.075 0.000 1.385 100 I CB -0.405 37.608 38.000 0.020 0.000 1.064 100 I HN 0.406 nan 8.210 nan 0.000 0.414 101 N N 1.244 119.979 118.700 0.059 0.000 2.084 101 N HA -0.264 -6.462 4.740 -18.230 0.000 0.190 101 N C 1.824 177.444 175.510 0.184 0.000 1.030 101 N CA 1.791 54.895 53.050 0.091 0.000 0.849 101 N CB -0.089 38.445 38.487 0.080 0.000 1.012 101 N HN 0.396 nan 8.380 nan 0.000 0.423 102 E N -0.109 120.184 120.200 0.155 0.000 2.077 102 E HA -0.113 -6.701 4.350 -18.230 0.000 0.193 102 E C 1.951 178.503 176.600 -0.079 0.000 0.989 102 E CA 1.040 57.434 56.400 -0.009 0.000 0.800 102 E CB 0.128 29.845 29.700 0.028 0.000 0.746 102 E HN 0.134 nan 8.360 nan 0.000 0.452 103 V N 0.693 120.624 119.914 0.028 0.000 2.427 103 V HA -0.214 -7.033 4.120 -18.230 0.000 0.248 103 V C 1.991 178.115 176.094 0.050 0.000 1.051 103 V CA 1.715 64.015 62.300 0.001 0.000 1.048 103 V CB -0.567 31.261 31.823 0.009 0.000 0.666 103 V HN 0.346 nan 8.190 nan 0.000 0.456 104 F N 0.798 120.736 119.950 -0.021 0.000 2.134 104 F HA -0.192 -6.620 4.527 -18.259 0.000 0.299 104 F C 2.494 178.317 175.800 0.039 0.000 1.097 104 F CA 1.886 59.900 58.000 0.023 0.000 1.264 104 F CB -0.151 38.890 39.000 0.067 0.000 1.001 104 F HN 0.162 nan 8.300 nan 0.000 0.479 105 Q N -0.581 119.421 119.800 0.336 0.000 2.020 105 Q HA -0.155 -6.753 4.340 -18.230 0.000 0.198 105 Q C 2.283 178.307 176.000 0.040 0.000 0.974 105 Q CA 1.749 57.700 55.803 0.248 0.000 0.829 105 Q CB -0.198 28.744 28.738 0.340 0.000 0.894 105 Q HN 0.446 nan 8.270 nan 0.000 0.433 106 M N -0.569 118.945 119.600 -0.142 0.000 2.435 106 M HA 0.124 -6.334 4.480 -18.230 0.000 0.265 106 M C 0.554 176.780 176.300 -0.124 0.000 1.104 106 M CA 0.649 55.834 55.300 -0.191 0.000 1.140 106 M CB 0.589 32.951 32.600 -0.396 0.000 1.372 106 M HN 0.323 nan 8.290 nan 0.000 0.456 107 G N -0.046 108.681 108.800 -0.122 0.000 2.712 107 G HA2 -0.180 -7.158 3.960 -18.230 0.000 0.686 107 G HA3 -0.180 -7.158 3.960 -18.230 0.000 0.686 107 G C 0.080 174.903 174.900 -0.129 0.000 1.321 107 G CA -0.537 44.490 45.100 -0.122 0.000 0.813 107 G HN 0.015 nan 8.290 nan 0.000 0.599 108 V N 1.038 120.882 119.914 -0.116 0.000 2.358 108 V HA -0.171 -6.990 4.120 -18.230 0.000 0.246 108 V C 3.120 179.129 176.094 -0.140 0.000 1.047 108 V CA 3.135 65.367 62.300 -0.113 0.000 1.035 108 V CB -1.100 30.667 31.823 -0.094 0.000 0.658 108 V HN 0.998 nan 8.190 nan 0.000 0.452 109 T N 0.398 114.871 114.554 -0.134 0.000 2.622 109 T HA -0.172 -6.760 4.350 -18.230 0.000 0.266 109 T C 1.917 176.492 174.700 -0.208 0.000 1.047 109 T CA 1.830 63.845 62.100 -0.142 0.000 1.159 109 T CB -0.854 67.947 68.868 -0.112 0.000 0.863 109 T HN 0.617 nan 8.240 nan 0.000 0.422 110 G N 1.137 109.803 108.800 -0.224 0.000 2.459 110 G HA2 -0.213 -7.191 3.960 -18.230 0.000 0.217 110 G HA3 -0.213 -7.191 3.960 -18.230 0.000 0.217 110 G C 1.740 176.214 174.900 -0.710 0.000 1.183 110 G CA 1.130 46.028 45.100 -0.337 0.000 0.776 110 G HN 0.434 nan 8.290 nan 0.000 0.552 111 V N 1.764 121.351 119.914 -0.546 0.000 2.282 111 V HA -0.223 -7.042 4.120 -18.230 0.000 0.249 111 V C 3.315 179.133 176.094 -0.460 0.000 1.057 111 V CA 2.166 64.148 62.300 -0.531 0.000 1.032 111 V CB -1.008 30.712 31.823 -0.172 0.000 0.645 111 V HN 0.496 nan 8.190 nan 0.000 0.447 112 A N 0.224 122.867 122.820 -0.295 0.000 2.178 112 A HA 0.010 -6.609 4.320 -18.230 0.000 0.218 112 A C 2.177 179.648 177.584 -0.188 0.000 1.157 112 A CA 1.472 53.403 52.037 -0.176 0.000 0.689 112 A CB -0.751 18.176 19.000 -0.121 0.000 0.787 112 A HN 0.586 nan 8.150 nan 0.000 0.465 113 G N -1.830 106.766 108.800 -0.340 0.000 2.985 113 G HA2 0.200 -6.778 3.960 -18.230 0.000 0.209 113 G HA3 0.200 -6.778 3.960 -18.230 0.000 0.209 113 G C 0.456 175.295 174.900 -0.101 0.000 1.165 113 G CA -0.247 44.714 45.100 -0.231 0.000 0.776 113 G HN 0.492 nan 8.290 nan 0.000 0.541 114 F N 2.215 122.162 119.950 -0.005 0.000 2.733 114 F HA 0.138 -6.324 4.527 -18.315 0.000 0.344 114 F C 1.859 177.649 175.800 -0.016 0.000 1.179 114 F CA -0.749 57.248 58.000 -0.006 0.000 1.316 114 F CB 0.015 39.009 39.000 -0.010 0.000 1.577 114 F HN -0.042 nan 8.300 nan 0.000 0.591 115 T N -0.571 114.064 114.554 0.135 0.000 2.721 115 T HA -0.305 -6.894 4.350 -18.230 0.000 0.268 115 T C 1.620 176.356 174.700 0.060 0.000 1.038 115 T CA 2.185 64.327 62.100 0.069 0.000 1.145 115 T CB -0.466 68.427 68.868 0.043 0.000 0.858 115 T HN 0.589 nan 8.240 nan 0.000 0.459 116 N N 1.475 120.218 118.700 0.071 0.000 2.006 116 N HA -0.108 -6.306 4.740 -18.230 0.000 0.196 116 N C 1.743 177.256 175.510 0.005 0.000 1.057 116 N CA 1.155 54.222 53.050 0.028 0.000 0.853 116 N CB -0.934 37.565 38.487 0.020 0.000 1.051 116 N HN 0.113 nan 8.380 nan 0.000 0.423 117 V N 1.156 121.073 119.914 0.006 0.000 2.392 117 V HA -0.197 -7.015 4.120 -18.230 0.000 0.249 117 V C 2.365 178.443 176.094 -0.026 0.000 1.059 117 V CA 1.424 63.698 62.300 -0.044 0.000 1.051 117 V CB -0.824 30.943 31.823 -0.093 0.000 0.658 117 V HN 0.339 nan 8.190 nan 0.000 0.455 118 L N -0.469 120.772 121.223 0.030 0.000 2.042 118 L HA -0.226 -6.824 4.340 -18.230 0.000 0.210 118 L C 2.707 179.577 176.870 -0.001 0.000 1.076 118 L CA 2.118 56.973 54.840 0.025 0.000 0.749 118 L CB -0.630 41.457 42.059 0.047 0.000 0.893 118 L HN 0.305 nan 8.230 nan 0.000 0.432 119 R N 0.282 120.775 120.500 -0.012 0.000 2.066 119 R HA -0.155 -6.754 4.340 -18.230 0.000 0.232 119 R C 2.386 178.644 176.300 -0.069 0.000 1.131 119 R CA 1.367 57.448 56.100 -0.032 0.000 0.955 119 R CB -0.176 30.108 30.300 -0.027 0.000 0.851 119 R HN 0.184 nan 8.270 nan 0.000 0.432 120 M N 0.532 120.084 119.600 -0.081 0.000 2.082 120 M HA -0.238 -6.696 4.480 -18.230 0.000 0.258 120 M C 2.222 178.408 176.300 -0.190 0.000 1.069 120 M CA 1.811 57.033 55.300 -0.129 0.000 1.102 120 M CB -0.280 32.255 32.600 -0.107 0.000 1.336 120 M HN 0.222 nan 8.290 nan 0.000 0.404 121 L N -0.777 120.378 121.223 -0.114 0.000 2.017 121 L HA -0.258 -6.856 4.340 -18.230 0.000 0.208 121 L C 2.658 179.459 176.870 -0.114 0.000 1.073 121 L CA 1.497 56.303 54.840 -0.056 0.000 0.745 121 L CB -0.690 41.412 42.059 0.072 0.000 0.894 121 L HN 0.411 nan 8.230 nan 0.000 0.432 122 Q N -0.211 119.552 119.800 -0.062 0.000 2.170 122 Q HA -0.227 -6.826 4.340 -18.230 0.000 0.203 122 Q C 1.943 177.875 176.000 -0.114 0.000 0.976 122 Q CA 1.305 57.082 55.803 -0.043 0.000 0.858 122 Q CB 0.120 28.851 28.738 -0.011 0.000 0.907 122 Q HN 0.570 nan 8.270 nan 0.000 0.433 123 Q N -0.204 119.493 119.800 -0.172 0.000 2.444 123 Q HA 0.005 -6.593 4.340 -18.230 0.000 0.206 123 Q C -0.344 175.436 176.000 -0.367 0.000 0.948 123 Q CA 0.190 55.870 55.803 -0.206 0.000 0.946 123 Q CB 0.399 29.038 28.738 -0.166 0.000 1.027 123 Q HN 0.163 nan 8.270 nan 0.000 0.513 124 K N 0.304 120.331 120.400 -0.623 0.000 3.251 124 K HA -0.172 -6.790 4.320 -18.230 0.000 0.282 124 K C -0.727 174.981 176.600 -1.487 0.000 1.201 124 K CA 0.435 55.922 56.287 -1.332 0.000 0.827 124 K CB -1.152 30.956 32.500 -0.654 0.000 1.286 124 K HN 0.279 nan 8.250 nan 0.000 0.503 125 R N 0.313 120.266 120.500 -0.912 0.000 3.657 125 R HA 0.082 -6.517 4.340 -18.230 0.000 0.220 125 R C 0.712 176.811 176.300 -0.335 0.000 1.548 125 R CA -0.220 55.562 56.100 -0.531 0.000 1.465 125 R CB -0.212 29.920 30.300 -0.281 0.000 1.330 125 R HN 0.285 nan 8.270 nan 0.000 0.707 126 W N 0.593 121.887 121.300 -0.010 0.000 2.358 126 W HA -0.140 -6.423 4.660 -18.239 0.000 0.303 126 W C 1.348 177.860 176.519 -0.012 0.000 1.208 126 W CA 0.185 57.530 57.345 0.001 0.000 1.274 126 W CB -0.003 29.469 29.460 0.019 0.000 1.138 126 W HN 0.346 nan 8.180 nan 0.000 0.515 127 D N 0.530 121.039 120.400 0.182 0.000 2.104 127 D HA -0.175 -6.474 4.640 -18.230 0.000 0.194 127 D C 1.785 178.102 176.300 0.029 0.000 0.994 127 D CA 1.610 55.663 54.000 0.090 0.000 0.830 127 D CB -0.543 40.289 40.800 0.054 0.000 0.959 127 D HN 0.290 nan 8.370 nan 0.000 0.452 128 E N 0.356 120.552 120.200 -0.006 0.000 2.072 128 E HA -0.088 -6.676 4.350 -18.230 0.000 0.191 128 E C 2.099 178.671 176.600 -0.047 0.000 0.985 128 E CA 0.901 57.279 56.400 -0.037 0.000 0.801 128 E CB -0.048 29.617 29.700 -0.057 0.000 0.750 128 E HN 0.197 nan 8.360 nan 0.000 0.452 129 A N 1.711 124.509 122.820 -0.036 0.000 1.865 129 A HA -0.197 -6.815 4.320 -18.230 0.000 0.217 129 A C 2.442 179.981 177.584 -0.074 0.000 1.191 129 A CA 1.913 53.911 52.037 -0.066 0.000 0.623 129 A CB -0.939 18.038 19.000 -0.039 0.000 0.826 129 A HN 0.306 nan 8.150 nan 0.000 0.444 130 A N -0.542 122.276 122.820 -0.003 0.000 1.884 130 A HA -0.133 -6.751 4.320 -18.230 0.000 0.219 130 A C 2.263 179.788 177.584 -0.098 0.000 1.197 130 A CA 2.284 54.313 52.037 -0.014 0.000 0.637 130 A CB -1.262 17.764 19.000 0.044 0.000 0.827 130 A HN 0.532 nan 8.150 nan 0.000 0.450 131 V N 0.931 120.796 119.914 -0.081 0.000 2.287 131 V HA -0.315 -7.134 4.120 -18.230 0.000 0.248 131 V C 2.207 178.221 176.094 -0.133 0.000 1.053 131 V CA 2.294 64.531 62.300 -0.104 0.000 1.027 131 V CB -1.006 30.778 31.823 -0.066 0.000 0.646 131 V HN 0.625 nan 8.190 nan 0.000 0.447 132 N N -0.287 118.338 118.700 -0.124 0.000 2.270 132 N HA -0.008 -6.207 4.740 -18.230 0.000 0.181 132 N C 1.847 177.230 175.510 -0.210 0.000 1.016 132 N CA 0.928 53.893 53.050 -0.142 0.000 0.870 132 N CB -0.025 38.390 38.487 -0.119 0.000 0.979 132 N HN 0.397 nan 8.380 nan 0.000 0.431 133 L N 0.912 122.002 121.223 -0.221 0.000 2.109 133 L HA -0.027 -6.625 4.340 -18.230 0.000 0.207 133 L C 2.197 178.907 176.870 -0.267 0.000 1.086 133 L CA 0.445 55.152 54.840 -0.222 0.000 0.760 133 L CB -0.303 41.705 42.059 -0.085 0.000 0.910 133 L HN 0.108 nan 8.230 nan 0.000 0.437 134 A N -0.724 121.843 122.820 -0.422 0.000 2.255 134 A HA -0.102 -6.721 4.320 -18.230 0.000 0.206 134 A C 2.058 179.462 177.584 -0.301 0.000 1.193 134 A CA 0.968 52.527 52.037 -0.796 0.000 0.794 134 A CB -0.271 18.256 19.000 -0.789 0.000 0.794 134 A HN 0.320 nan 8.150 nan 0.000 0.481 135 K N 0.042 120.347 120.400 -0.158 0.000 2.370 135 K HA 0.071 -6.547 4.320 -18.230 0.000 0.194 135 K C 0.691 177.292 176.600 0.002 0.000 1.070 135 K CA 0.493 56.748 56.287 -0.053 0.000 0.998 135 K CB 0.405 32.863 32.500 -0.070 0.000 0.911 135 K HN 0.546 nan 8.250 nan 0.000 0.533 136 S N 0.802 116.492 115.700 -0.017 0.000 2.569 136 S HA 0.016 -6.453 4.470 -18.230 0.000 0.274 136 S C 0.998 175.706 174.600 0.179 0.000 1.353 136 S CA -0.401 57.844 58.200 0.075 0.000 1.023 136 S CB 1.329 64.560 63.200 0.052 0.000 0.876 136 S HN 0.233 nan 8.310 nan 0.000 0.540 137 R N 0.015 120.646 120.500 0.217 0.000 2.127 137 R HA -0.154 -6.752 4.340 -18.230 0.000 0.238 137 R C 2.024 178.475 176.300 0.250 0.000 1.134 137 R CA 1.762 57.980 56.100 0.197 0.000 0.975 137 R CB -0.442 29.971 30.300 0.187 0.000 0.865 137 R HN 0.901 nan 8.270 nan 0.000 0.447 138 W N 0.477 121.877 121.300 0.166 0.000 2.338 138 W HA -0.285 4.551 4.660 0.293 0.000 0.304 138 W C 1.734 178.350 176.519 0.162 0.000 1.212 138 W CA 1.668 59.117 57.345 0.174 0.000 1.264 138 W CB -0.795 28.812 29.460 0.245 0.000 1.142 138 W HN 0.163 nan 8.180 nan 0.000 0.512 139 Y N 1.655 121.807 120.300 -0.247 0.000 2.153 139 Y HA -0.145 -6.573 4.550 -18.298 0.000 0.289 139 Y C 2.300 178.054 175.900 -0.244 0.000 1.127 139 Y CA 2.488 60.305 58.100 -0.473 0.000 1.131 139 Y CB -1.007 37.243 38.460 -0.350 0.000 0.995 139 Y HN -0.154 nan 8.280 nan 0.000 0.505 140 N N 0.181 118.841 118.700 -0.065 0.000 2.205 140 N HA -0.173 -6.371 4.740 -18.230 0.000 0.186 140 N C 1.609 177.035 175.510 -0.139 0.000 1.015 140 N CA 1.600 54.590 53.050 -0.100 0.000 0.862 140 N CB -0.236 38.259 38.487 0.014 0.000 0.986 140 N HN 0.575 nan 8.380 nan 0.000 0.429 141 Q N -1.400 118.340 119.800 -0.100 0.000 2.297 141 Q HA 0.173 -6.426 4.340 -18.230 0.000 0.203 141 Q C 0.003 175.939 176.000 -0.106 0.000 0.931 141 Q CA 0.589 56.349 55.803 -0.072 0.000 0.885 141 Q CB 0.597 29.333 28.738 -0.004 0.000 0.991 141 Q HN 0.286 nan 8.270 nan 0.000 0.498 142 c N 1.482 119.975 118.600 -0.179 0.000 3.276 142 c HA 0.291 -6.077 4.570 -18.230 0.000 0.226 142 c C -1.790 172.094 174.090 -0.344 0.000 1.502 142 c CA -1.133 55.095 56.329 -0.169 0.000 1.488 142 c CB -0.023 42.475 42.510 -0.019 0.000 2.014 142 c HN 0.300 nan 8.230 nan 0.000 0.492 143 P HA -0.051 nan 4.420 nan 0.000 0.225 143 P C 1.003 178.085 177.300 -0.363 0.000 1.156 143 P CA 1.479 64.201 63.100 -0.630 0.000 0.787 143 P CB 0.317 31.689 31.700 -0.546 0.000 0.802 144 D N -0.977 119.304 120.400 -0.200 0.000 2.240 144 D HA 0.014 -6.284 4.640 -18.230 0.000 0.206 144 D C 1.970 178.243 176.300 -0.044 0.000 0.963 144 D CA 0.614 54.552 54.000 -0.105 0.000 0.863 144 D CB 0.029 40.789 40.800 -0.066 0.000 0.973 144 D HN -0.040 nan 8.370 nan 0.000 0.501 145 R N 0.488 120.978 120.500 -0.018 0.000 2.189 145 R HA 0.092 -6.506 4.340 -18.230 0.000 0.218 145 R C 1.700 178.077 176.300 0.129 0.000 1.074 145 R CA 0.875 57.035 56.100 0.101 0.000 0.991 145 R CB 0.025 30.427 30.300 0.169 0.000 0.883 145 R HN 0.059 nan 8.270 nan 0.000 0.457 146 A N 0.058 122.832 122.820 -0.077 0.000 2.108 146 A HA 0.027 -6.591 4.320 -18.230 0.000 0.206 146 A C 1.654 179.249 177.584 0.019 0.000 1.212 146 A CA 0.380 52.294 52.037 -0.206 0.000 0.843 146 A CB 0.000 18.450 19.000 -0.918 0.000 0.902 146 A HN 0.295 nan 8.150 nan 0.000 0.477 147 K N 0.492 120.920 120.400 0.047 0.000 2.032 147 K HA -0.112 -6.730 4.320 -18.230 0.000 0.209 147 K C 1.833 178.490 176.600 0.095 0.000 1.048 147 K CA 1.652 58.041 56.287 0.170 0.000 0.927 147 K CB -0.387 32.157 32.500 0.072 0.000 0.712 147 K HN 0.298 nan 8.250 nan 0.000 0.441 148 R N 0.854 121.367 120.500 0.021 0.000 2.120 148 R HA -0.043 -6.641 4.340 -18.230 0.000 0.234 148 R C 2.284 178.670 176.300 0.145 0.000 1.123 148 R CA 1.303 57.365 56.100 -0.064 0.000 0.975 148 R CB -0.443 29.578 30.300 -0.464 0.000 0.866 148 R HN 0.090 nan 8.270 nan 0.000 0.446 149 V N 1.383 121.450 119.914 0.255 0.000 2.379 149 V HA -0.205 -7.023 4.120 -18.230 0.000 0.245 149 V C 2.315 178.587 176.094 0.297 0.000 1.044 149 V CA 1.383 63.871 62.300 0.313 0.000 1.036 149 V CB -0.402 31.716 31.823 0.491 0.000 0.664 149 V HN 0.228 nan 8.190 nan 0.000 0.453 150 I N 0.569 121.313 120.570 0.290 0.000 2.179 150 I HA -0.217 -6.985 4.170 -18.230 0.000 0.242 150 I C 2.562 178.779 176.117 0.167 0.000 1.088 150 I CA 1.982 63.428 61.300 0.244 0.000 1.357 150 I CB -1.827 36.183 38.000 0.017 0.000 1.051 150 I HN 0.319 nan 8.210 nan 0.000 0.409 151 T N 0.838 115.450 114.554 0.096 0.000 2.759 151 T HA -0.159 -6.747 4.350 -18.230 0.000 0.269 151 T C 1.914 176.636 174.700 0.036 0.000 1.042 151 T CA 2.105 64.237 62.100 0.053 0.000 1.140 151 T CB -0.428 68.455 68.868 0.024 0.000 0.864 151 T HN 0.387 nan 8.240 nan 0.000 0.455 152 T N 1.483 116.057 114.554 0.034 0.000 2.777 152 T HA 0.010 -6.578 4.350 -18.230 0.000 0.266 152 T C 1.556 176.154 174.700 -0.170 0.000 1.040 152 T CA 0.790 62.834 62.100 -0.093 0.000 1.141 152 T CB -0.455 68.340 68.868 -0.121 0.000 0.868 152 T HN 0.253 nan 8.240 nan 0.000 0.444 153 F N 1.497 121.412 119.950 -0.059 0.000 2.171 153 F HA 0.017 -6.430 4.527 -18.290 0.000 0.300 153 F C 2.543 178.277 175.800 -0.110 0.000 1.090 153 F CA 0.803 58.759 58.000 -0.074 0.000 1.293 153 F CB -0.341 38.696 39.000 0.062 0.000 1.013 153 F HN -0.003 nan 8.300 nan 0.000 0.486 154 R N -0.101 120.486 120.500 0.145 0.000 2.066 154 R HA -0.142 -6.740 4.340 -18.230 0.000 0.232 154 R C 2.218 178.478 176.300 -0.067 0.000 1.131 154 R CA 2.140 58.294 56.100 0.090 0.000 0.955 154 R CB -0.434 29.915 30.300 0.082 0.000 0.851 154 R HN 0.406 nan 8.270 nan 0.000 0.432 155 T N -4.162 110.320 114.554 -0.120 0.000 3.010 155 T HA 0.178 -6.410 4.350 -18.230 0.000 0.252 155 T C 1.389 175.916 174.700 -0.290 0.000 1.047 155 T CA 0.621 62.627 62.100 -0.158 0.000 1.140 155 T CB 0.305 69.117 68.868 -0.093 0.000 0.885 155 T HN 0.416 nan 8.240 nan 0.000 0.464 156 G N 1.934 110.515 108.800 -0.365 0.000 2.160 156 G HA2 -0.215 -7.194 3.960 -18.230 0.000 0.251 156 G HA3 -0.215 -7.194 3.960 -18.230 0.000 0.251 156 G C 0.233 174.907 174.900 -0.376 0.000 1.008 156 G CA 0.722 45.554 45.100 -0.447 0.000 0.724 156 G HN 1.201 nan 8.290 nan 0.000 0.514 157 T N -4.656 109.721 114.554 -0.295 0.000 2.927 157 T HA 0.584 -6.004 4.350 -18.230 0.000 0.286 157 T C 0.584 175.158 174.700 -0.210 0.000 1.040 157 T CA -0.463 61.503 62.100 -0.225 0.000 1.010 157 T CB 1.485 70.314 68.868 -0.065 0.000 1.177 157 T HN 0.243 nan 8.240 nan 0.000 0.546 158 W N -0.005 121.297 121.300 0.004 0.000 3.290 158 W HA 0.197 -6.085 4.660 -18.236 0.000 0.287 158 W C 1.073 177.654 176.519 0.103 0.000 1.288 158 W CA -0.539 56.843 57.345 0.062 0.000 1.725 158 W CB 0.192 29.669 29.460 0.029 0.000 1.103 158 W HN 0.740 nan 8.180 nan 0.000 0.670 159 D N 0.685 121.235 120.400 0.249 0.000 2.190 159 D HA -0.223 -6.521 4.640 -18.230 0.000 0.200 159 D C 2.218 178.595 176.300 0.127 0.000 0.992 159 D CA 1.685 55.779 54.000 0.156 0.000 0.854 159 D CB -0.570 40.277 40.800 0.079 0.000 0.936 159 D HN 0.181 nan 8.370 nan 0.000 0.462 160 A N -0.204 122.689 122.820 0.121 0.000 2.024 160 A HA -0.188 -6.806 4.320 -18.230 0.000 0.220 160 A C 1.399 178.880 177.584 -0.173 0.000 1.164 160 A CA 1.013 53.029 52.037 -0.034 0.000 0.643 160 A CB -0.704 18.244 19.000 -0.088 0.000 0.806 160 A HN 0.302 nan 8.150 nan 0.000 0.451 161 Y N -0.465 119.921 120.300 0.142 0.000 2.485 161 Y HA 0.182 -6.216 4.550 -18.247 0.000 0.260 161 Y C 1.240 177.161 175.900 0.035 0.000 1.173 161 Y CA 0.023 58.180 58.100 0.095 0.000 1.252 161 Y CB 0.310 38.841 38.460 0.118 0.000 1.123 161 Y HN 0.162 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.480 120.400 0.133 0.000 2.780 162 K HA 0.000 -6.618 4.320 -18.230 0.000 0.191 162 K CA 0.000 56.334 56.287 0.078 0.000 0.838 162 K CB 0.000 32.551 32.500 0.085 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543