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 1c6c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA 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 0.000 175.756 176.300 -0.906 0.000 1.140 1 M CA 0.000 54.766 55.300 -0.891 0.000 0.988 1 M CB 0.000 31.630 32.600 -1.617 0.000 1.302 2 N N 1.430 119.657 118.700 -0.788 0.000 3.106 2 N HA 0.440 5.179 4.740 -0.002 0.000 0.253 2 N C -0.183 175.166 175.510 -0.268 0.000 1.506 2 N CA -0.622 52.218 53.050 -0.350 0.000 0.876 2 N CB 0.260 38.714 38.487 -0.055 0.000 1.452 2 N HN 0.618 nan 8.380 nan 0.000 0.542 3 I N -0.295 120.243 120.570 -0.054 0.000 2.194 3 I HA -0.042 4.127 4.170 -0.002 0.000 0.246 3 I C 1.191 177.167 176.117 -0.235 0.000 1.093 3 I CA 1.513 62.726 61.300 -0.145 0.000 1.355 3 I CB -0.528 37.339 38.000 -0.222 0.000 1.046 3 I HN 0.604 nan 8.210 nan 0.000 0.413 4 F N 0.875 120.762 119.950 -0.106 0.000 2.113 4 F HA -0.152 4.374 4.527 -0.001 0.000 0.297 4 F C 2.534 178.391 175.800 0.094 0.000 1.103 4 F CA 1.823 59.821 58.000 -0.003 0.000 1.248 4 F CB -0.716 38.268 39.000 -0.027 0.000 0.999 4 F HN 0.101 nan 8.300 nan 0.000 0.475 5 E N -0.152 120.122 120.200 0.123 0.000 2.106 5 E HA -0.250 4.099 4.350 -0.002 0.000 0.192 5 E C 2.204 178.750 176.600 -0.090 0.000 0.984 5 E CA 1.232 57.626 56.400 -0.011 0.000 0.806 5 E CB -0.261 29.345 29.700 -0.156 0.000 0.750 5 E HN 0.421 nan 8.360 nan 0.000 0.458 6 M N 0.668 120.139 119.600 -0.215 0.000 2.067 6 M HA -0.184 4.295 4.480 -0.002 0.000 0.260 6 M C 2.098 178.327 176.300 -0.120 0.000 1.069 6 M CA 1.548 56.649 55.300 -0.332 0.000 1.117 6 M CB -0.006 32.369 32.600 -0.375 0.000 1.334 6 M HN 0.120 nan 8.290 nan 0.000 0.407 7 L N -0.196 120.983 121.223 -0.074 0.000 2.201 7 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 7 L C 2.576 179.404 176.870 -0.070 0.000 1.105 7 L CA 0.893 55.689 54.840 -0.073 0.000 0.775 7 L CB -0.520 41.426 42.059 -0.188 0.000 0.913 7 L HN 0.349 nan 8.230 nan 0.000 0.440 8 R N 0.701 121.187 120.500 -0.023 0.000 2.115 8 R HA -0.121 4.218 4.340 -0.002 0.000 0.230 8 R C 1.982 178.249 176.300 -0.055 0.000 1.111 8 R CA 1.486 57.507 56.100 -0.131 0.000 0.976 8 R CB -0.355 29.906 30.300 -0.064 0.000 0.870 8 R HN 0.269 nan 8.270 nan 0.000 0.445 9 I N 0.299 120.879 120.570 0.018 0.000 2.286 9 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 9 I C 1.398 177.568 176.117 0.088 0.000 1.104 9 I CA 1.359 62.702 61.300 0.071 0.000 1.397 9 I CB -0.193 37.914 38.000 0.178 0.000 1.072 9 I HN 0.173 nan 8.210 nan 0.000 0.417 10 D N 0.363 120.838 120.400 0.126 0.000 2.183 10 D HA -0.120 4.519 4.640 -0.002 0.000 0.203 10 D C 1.991 178.344 176.300 0.088 0.000 0.969 10 D CA 1.025 55.104 54.000 0.131 0.000 0.842 10 D CB 0.037 40.948 40.800 0.186 0.000 0.957 10 D HN 0.340 nan 8.370 nan 0.000 0.484 11 E N -0.096 120.133 120.200 0.048 0.000 2.389 11 E HA 0.224 4.574 4.350 -0.002 0.000 0.199 11 E C 1.350 177.961 176.600 0.019 0.000 0.978 11 E CA 0.412 56.855 56.400 0.073 0.000 0.912 11 E CB 0.865 30.618 29.700 0.088 0.000 0.907 11 E HN 0.174 nan 8.360 nan 0.000 0.494 12 G N 1.669 110.446 108.800 -0.039 0.000 2.741 12 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.222 12 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.222 12 G C -1.010 173.835 174.900 -0.092 0.000 1.364 12 G CA -0.134 44.923 45.100 -0.071 0.000 0.866 12 G HN 0.166 nan 8.290 nan 0.000 0.555 13 L N -0.056 121.109 121.223 -0.097 0.000 2.439 13 L HA 0.870 5.209 4.340 -0.002 0.000 0.270 13 L C -0.185 176.639 176.870 -0.077 0.000 0.972 13 L CA -0.834 53.962 54.840 -0.073 0.000 0.836 13 L CB 1.689 43.706 42.059 -0.071 0.000 1.255 13 L HN 0.818 nan 8.230 nan 0.000 0.404 14 R N 5.386 125.867 120.500 -0.032 0.000 2.532 14 R HA 0.498 4.837 4.340 -0.002 0.000 0.297 14 R C 0.033 176.393 176.300 0.099 0.000 0.984 14 R CA -0.688 55.393 56.100 -0.032 0.000 0.884 14 R CB 1.954 32.108 30.300 -0.243 0.000 1.182 14 R HN 0.712 nan 8.270 nan 0.000 0.442 15 L N 1.410 122.673 121.223 0.066 0.000 2.592 15 L HA 0.169 4.508 4.340 -0.002 0.000 0.227 15 L C 0.384 177.307 176.870 0.088 0.000 1.127 15 L CA 0.365 55.248 54.840 0.072 0.000 0.884 15 L CB -0.173 41.909 42.059 0.039 0.000 1.065 15 L HN 0.317 nan 8.230 nan 0.000 0.457 16 K N 0.687 121.160 120.400 0.122 0.000 2.375 16 K HA 0.438 4.757 4.320 -0.002 0.000 0.249 16 K C -0.475 176.248 176.600 0.206 0.000 0.942 16 K CA -0.601 55.760 56.287 0.123 0.000 0.806 16 K CB 1.363 33.916 32.500 0.089 0.000 1.227 16 K HN -0.116 nan 8.250 nan 0.000 0.430 17 I N 4.983 125.640 120.570 0.145 0.000 2.845 17 I HA -0.014 4.155 4.170 -0.002 0.000 0.296 17 I C -0.167 176.109 176.117 0.265 0.000 1.216 17 I CA 0.622 62.009 61.300 0.144 0.000 1.438 17 I CB -0.162 37.857 38.000 0.032 0.000 1.342 17 I HN 0.659 nan 8.210 nan 0.000 0.577 18 Y N 4.291 124.699 120.300 0.181 0.000 2.677 18 Y HA 0.651 5.200 4.550 -0.002 0.000 0.334 18 Y C -1.216 174.791 175.900 0.178 0.000 1.154 18 Y CA -1.602 56.596 58.100 0.163 0.000 1.070 18 Y CB 0.927 39.445 38.460 0.096 0.000 1.294 18 Y HN 0.254 nan 8.280 nan 0.000 0.475 19 K N 2.086 122.630 120.400 0.241 0.000 2.159 19 K HA 0.230 4.549 4.320 -0.002 0.000 0.266 19 K C -0.921 175.771 176.600 0.154 0.000 0.975 19 K CA -0.856 55.445 56.287 0.024 0.000 0.865 19 K CB 1.234 33.670 32.500 -0.107 0.000 1.087 19 K HN 0.829 nan 8.250 nan 0.000 0.446 20 D N 0.546 120.966 120.400 0.033 0.000 2.398 20 D HA -0.078 4.561 4.640 -0.002 0.000 0.264 20 D C 1.141 177.469 176.300 0.046 0.000 1.263 20 D CA -0.188 53.890 54.000 0.130 0.000 1.037 20 D CB 0.029 40.889 40.800 0.100 0.000 1.101 20 D HN 0.569 nan 8.370 nan 0.000 0.551 21 T N -3.132 111.459 114.554 0.061 0.000 2.929 21 T HA -0.124 4.225 4.350 -0.002 0.000 0.271 21 T C 1.032 175.695 174.700 -0.062 0.000 1.085 21 T CA 0.885 62.993 62.100 0.014 0.000 1.125 21 T CB -0.227 68.668 68.868 0.045 0.000 0.874 21 T HN 0.406 nan 8.240 nan 0.000 0.494 22 E N 0.835 120.952 120.200 -0.139 0.000 2.474 22 E HA 0.253 4.602 4.350 -0.002 0.000 0.195 22 E C 1.556 177.781 176.600 -0.624 0.000 1.039 22 E CA 0.512 56.711 56.400 -0.336 0.000 0.881 22 E CB 0.198 29.708 29.700 -0.317 0.000 0.970 22 E HN 0.731 nan 8.360 nan 0.000 0.486 23 G N 1.331 109.864 108.800 -0.444 0.000 2.132 23 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.234 23 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.234 23 G C -0.331 174.257 174.900 -0.521 0.000 0.989 23 G CA -0.018 44.829 45.100 -0.422 0.000 0.676 23 G HN 0.141 nan 8.290 nan 0.000 0.522 24 Y N -0.494 119.700 120.300 -0.178 0.000 2.334 24 Y HA 0.640 5.189 4.550 -0.001 0.000 0.328 24 Y C 0.668 176.433 175.900 -0.225 0.000 1.130 24 Y CA -1.931 56.040 58.100 -0.215 0.000 1.163 24 Y CB 0.560 38.952 38.460 -0.113 0.000 1.207 24 Y HN 0.154 nan 8.280 nan 0.000 0.471 25 Y N 1.465 121.818 120.300 0.089 0.000 2.544 25 Y HA 0.299 4.848 4.550 -0.002 0.000 0.330 25 Y C 0.570 176.394 175.900 -0.126 0.000 1.136 25 Y CA 0.018 58.093 58.100 -0.042 0.000 1.417 25 Y CB 0.244 38.700 38.460 -0.006 0.000 1.229 25 Y HN 0.528 nan 8.280 nan 0.000 0.532 26 T N 4.476 118.936 114.554 -0.157 0.000 2.864 26 T HA 0.711 5.060 4.350 -0.002 0.000 0.299 26 T C -1.311 173.124 174.700 -0.441 0.000 1.166 26 T CA -0.693 61.182 62.100 -0.374 0.000 1.007 26 T CB 2.165 70.606 68.868 -0.711 0.000 1.219 26 T HN 0.482 nan 8.240 nan 0.000 0.506 27 I N -0.347 120.153 120.570 -0.118 0.000 3.102 27 I HA 0.628 4.797 4.170 -0.002 0.000 0.310 27 I C 0.479 176.780 176.117 0.306 0.000 1.246 27 I CA 0.494 61.881 61.300 0.145 0.000 0.979 27 I CB 1.646 39.724 38.000 0.130 0.000 1.267 27 I HN 0.959 nan 8.210 nan 0.000 0.451 28 G N 4.316 113.312 108.800 0.327 0.000 2.527 28 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.268 28 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.268 28 G C -0.093 174.936 174.900 0.214 0.000 1.175 28 G CA 0.215 45.447 45.100 0.221 0.000 0.962 28 G HN 0.802 nan 8.290 nan 0.000 0.560 29 I N 2.775 123.423 120.570 0.131 0.000 2.261 29 I HA 0.461 4.630 4.170 -0.002 0.000 0.285 29 I C 1.460 177.738 176.117 0.269 0.000 1.113 29 I CA 0.828 62.127 61.300 -0.003 0.000 1.377 29 I CB 0.033 37.699 38.000 -0.556 0.000 1.530 29 I HN 1.825 nan 8.210 nan 0.000 0.607 30 G N 2.550 111.568 108.800 0.364 0.000 2.221 30 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.265 30 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.265 30 G C 0.163 175.218 174.900 0.259 0.000 1.041 30 G CA -0.001 45.338 45.100 0.399 0.000 0.807 30 G HN 0.754 nan 8.290 nan 0.000 0.502 31 H N -0.305 118.859 119.070 0.156 0.000 3.004 31 H HA 0.514 5.070 4.556 -0.002 0.000 0.267 31 H C 0.762 176.076 175.328 -0.022 0.000 1.165 31 H CA -0.777 55.303 56.048 0.054 0.000 1.450 31 H CB 0.281 30.102 29.762 0.097 0.000 1.488 31 H HN 0.403 nan 8.280 nan 0.000 0.478 32 L N 5.376 126.322 121.223 -0.461 0.000 2.455 32 L HA 0.049 4.388 4.340 -0.002 0.000 0.272 32 L C -0.098 176.593 176.870 -0.298 0.000 1.174 32 L CA 0.467 55.128 54.840 -0.299 0.000 0.869 32 L CB 0.355 42.265 42.059 -0.249 0.000 1.130 32 L HN 0.852 nan 8.230 nan 0.000 0.474 33 L N 3.049 124.222 121.223 -0.082 0.000 2.221 33 L HA 0.254 4.593 4.340 -0.002 0.000 0.202 33 L C 0.768 177.628 176.870 -0.018 0.000 1.074 33 L CA 0.752 55.596 54.840 0.007 0.000 0.795 33 L CB -0.010 42.096 42.059 0.078 0.000 0.960 33 L HN 0.820 nan 8.230 nan 0.000 0.458 34 T N -1.843 112.702 114.554 -0.015 0.000 2.907 34 T HA 0.159 4.508 4.350 -0.002 0.000 0.344 34 T C -0.421 174.228 174.700 -0.085 0.000 1.675 34 T CA -0.674 61.402 62.100 -0.040 0.000 1.076 34 T CB 1.275 70.164 68.868 0.034 0.000 1.483 34 T HN 0.008 nan 8.240 nan 0.000 0.487 35 K N 1.127 121.392 120.400 -0.225 0.000 2.459 35 K HA 0.147 4.467 4.320 -0.002 0.000 0.193 35 K C 1.071 177.652 176.600 -0.032 0.000 1.030 35 K CA 0.030 56.065 56.287 -0.420 0.000 1.026 35 K CB 0.169 32.257 32.500 -0.687 0.000 0.809 35 K HN 0.480 nan 8.250 nan 0.000 0.504 36 S N 2.532 118.254 115.700 0.037 0.000 2.562 36 S HA 0.083 4.553 4.470 -0.002 0.000 0.281 36 S C -1.669 173.047 174.600 0.193 0.000 1.333 36 S CA -1.243 57.018 58.200 0.102 0.000 1.052 36 S CB 0.719 63.961 63.200 0.071 0.000 0.884 36 S HN -0.007 nan 8.310 nan 0.000 0.506 37 P HA 0.124 nan 4.420 nan 0.000 0.253 37 P C -0.036 177.427 177.300 0.271 0.000 1.260 37 P CA 0.020 63.225 63.100 0.174 0.000 0.800 37 P CB -0.027 31.730 31.700 0.096 0.000 1.162 38 S N 0.568 116.412 115.700 0.240 0.000 2.475 38 S HA 0.230 4.699 4.470 -0.002 0.000 0.281 38 S C 0.968 175.618 174.600 0.084 0.000 1.198 38 S CA -0.708 57.587 58.200 0.158 0.000 1.063 38 S CB 0.430 63.674 63.200 0.072 0.000 0.972 38 S HN -0.107 nan 8.310 nan 0.000 0.486 39 L N 5.874 127.063 121.223 -0.058 0.000 2.156 39 L HA 0.128 4.467 4.340 -0.002 0.000 0.208 39 L C 1.750 178.460 176.870 -0.267 0.000 1.095 39 L CA 1.766 56.348 54.840 -0.429 0.000 0.770 39 L CB -0.794 41.072 42.059 -0.323 0.000 0.914 39 L HN 0.659 nan 8.230 nan 0.000 0.439 40 N N 0.099 118.729 118.700 -0.117 0.000 2.142 40 N HA -0.083 4.657 4.740 -0.002 0.000 0.186 40 N C 1.869 177.339 175.510 -0.066 0.000 1.023 40 N CA 1.464 54.468 53.050 -0.078 0.000 0.852 40 N CB -0.365 38.101 38.487 -0.034 0.000 0.998 40 N HN 0.498 nan 8.380 nan 0.000 0.424 41 A N 0.529 123.323 122.820 -0.043 0.000 1.908 41 A HA -0.020 4.299 4.320 -0.002 0.000 0.218 41 A C 2.277 179.840 177.584 -0.035 0.000 1.181 41 A CA 1.954 53.979 52.037 -0.019 0.000 0.627 41 A CB -0.944 18.066 19.000 0.017 0.000 0.818 41 A HN 0.322 nan 8.150 nan 0.000 0.445 42 A N -0.442 122.326 122.820 -0.087 0.000 1.933 42 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 42 A C 2.099 179.626 177.584 -0.095 0.000 1.175 42 A CA 1.913 53.888 52.037 -0.103 0.000 0.628 42 A CB -0.378 18.455 19.000 -0.277 0.000 0.814 42 A HN 0.517 nan 8.150 nan 0.000 0.444 43 K N -0.493 119.833 120.400 -0.123 0.000 2.097 43 K HA -0.080 4.239 4.320 -0.002 0.000 0.205 43 K C 2.449 179.024 176.600 -0.042 0.000 1.050 43 K CA 1.247 57.487 56.287 -0.080 0.000 0.938 43 K CB -0.171 32.280 32.500 -0.082 0.000 0.718 43 K HN 0.444 nan 8.250 nan 0.000 0.442 44 S N 0.702 116.381 115.700 -0.036 0.000 2.356 44 S HA -0.156 4.313 4.470 -0.002 0.000 0.223 44 S C 1.780 176.375 174.600 -0.008 0.000 1.032 44 S CA 1.217 59.406 58.200 -0.019 0.000 1.005 44 S CB -0.115 63.076 63.200 -0.015 0.000 0.867 44 S HN 0.200 nan 8.310 nan 0.000 0.449 45 E N 0.877 121.075 120.200 -0.003 0.000 2.077 45 E HA -0.106 4.244 4.350 -0.002 0.000 0.193 45 E C 2.103 178.716 176.600 0.023 0.000 0.989 45 E CA 0.857 57.267 56.400 0.016 0.000 0.800 45 E CB -0.699 29.017 29.700 0.027 0.000 0.746 45 E HN 0.469 nan 8.360 nan 0.000 0.452 46 L N 1.989 123.219 121.223 0.012 0.000 2.046 46 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 46 L C 1.510 178.377 176.870 -0.005 0.000 1.077 46 L CA 1.908 56.753 54.840 0.009 0.000 0.747 46 L CB -0.560 41.499 42.059 -0.000 0.000 0.896 46 L HN -0.072 nan 8.230 nan 0.000 0.432 47 D N -0.247 120.148 120.400 -0.008 0.000 2.123 47 D HA -0.256 4.383 4.640 -0.002 0.000 0.196 47 D C 2.117 178.412 176.300 -0.007 0.000 0.992 47 D CA 1.643 55.638 54.000 -0.009 0.000 0.833 47 D CB -0.121 40.673 40.800 -0.010 0.000 0.954 47 D HN 0.432 nan 8.370 nan 0.000 0.455 48 K N 0.791 121.189 120.400 -0.003 0.000 2.057 48 K HA -0.095 4.225 4.320 -0.002 0.000 0.207 48 K C 2.008 178.606 176.600 -0.002 0.000 1.049 48 K CA 1.432 57.718 56.287 -0.000 0.000 0.931 48 K CB -0.087 32.416 32.500 0.005 0.000 0.714 48 K HN 0.031 nan 8.250 nan 0.000 0.440 49 A N 0.924 123.741 122.820 -0.004 0.000 1.933 49 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 49 A C 1.972 179.531 177.584 -0.042 0.000 1.175 49 A CA 1.302 53.324 52.037 -0.025 0.000 0.628 49 A CB -0.345 18.620 19.000 -0.057 0.000 0.814 49 A HN 0.330 nan 8.150 nan 0.000 0.444 50 I N -1.634 118.915 120.570 -0.034 0.000 2.867 50 I HA 0.126 4.295 4.170 -0.002 0.000 0.265 50 I C 1.777 177.885 176.117 -0.015 0.000 1.162 50 I CA 1.311 62.594 61.300 -0.028 0.000 1.471 50 I CB -1.518 36.468 38.000 -0.023 0.000 1.123 50 I HN 0.525 nan 8.210 nan 0.000 0.440 51 G N 2.882 111.676 108.800 -0.011 0.000 2.171 51 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.238 51 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.238 51 G C 0.314 175.210 174.900 -0.006 0.000 1.039 51 G CA 0.442 45.537 45.100 -0.007 0.000 0.759 51 G HN 0.630 nan 8.290 nan 0.000 0.501 52 R N -2.197 118.299 120.500 -0.007 0.000 2.712 52 R HA 0.489 4.828 4.340 -0.002 0.000 0.272 52 R C -1.017 175.280 176.300 -0.006 0.000 1.032 52 R CA -0.971 55.126 56.100 -0.005 0.000 0.874 52 R CB 0.232 30.530 30.300 -0.004 0.000 1.256 52 R HN 0.022 nan 8.270 nan 0.000 0.468 53 N N 0.657 119.354 118.700 -0.005 0.000 2.421 53 N HA 0.034 4.773 4.740 -0.002 0.000 0.260 53 N C 0.673 176.180 175.510 -0.006 0.000 1.173 53 N CA 0.311 53.357 53.050 -0.006 0.000 0.960 53 N CB 1.204 39.688 38.487 -0.006 0.000 1.273 53 N HN 0.677 nan 8.380 nan 0.000 0.497 54 T N 0.184 114.734 114.554 -0.007 0.000 3.051 54 T HA 0.022 4.371 4.350 -0.002 0.000 0.255 54 T C 1.001 175.698 174.700 -0.004 0.000 1.085 54 T CA 0.167 62.264 62.100 -0.004 0.000 1.109 54 T CB -0.094 68.772 68.868 -0.003 0.000 0.921 54 T HN 0.525 nan 8.240 nan 0.000 0.488 55 N N 0.811 119.505 118.700 -0.009 0.000 2.741 55 N HA -0.167 4.572 4.740 -0.002 0.000 0.251 55 N C 0.951 176.455 175.510 -0.010 0.000 1.112 55 N CA 1.563 54.606 53.050 -0.011 0.000 0.750 55 N CB -1.564 36.920 38.487 -0.006 0.000 1.119 55 N HN 1.231 nan 8.380 nan 0.000 0.561 56 G N -3.121 105.672 108.800 -0.011 0.000 2.157 56 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.239 56 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.239 56 G C -0.162 174.748 174.900 0.017 0.000 0.982 56 G CA 0.283 45.379 45.100 -0.007 0.000 0.650 56 G HN 0.932 nan 8.290 nan 0.000 0.527 57 V N 1.859 121.782 119.914 0.016 0.000 2.789 57 V HA 0.821 4.940 4.120 -0.002 0.000 0.311 57 V C 0.399 176.506 176.094 0.021 0.000 1.073 57 V CA -0.391 61.924 62.300 0.025 0.000 0.921 57 V CB 2.006 33.842 31.823 0.021 0.000 1.009 57 V HN 0.798 nan 8.190 nan 0.000 0.426 58 I N 0.661 121.248 120.570 0.029 0.000 3.145 58 I HA 0.886 5.056 4.170 -0.002 0.000 0.313 58 I C 0.123 176.254 176.117 0.023 0.000 1.122 58 I CA -0.617 60.696 61.300 0.023 0.000 0.987 58 I CB 2.592 40.606 38.000 0.024 0.000 1.236 58 I HN 0.667 nan 8.210 nan 0.000 0.453 59 T N -1.063 113.502 114.554 0.019 0.000 2.862 59 T HA 0.316 4.665 4.350 -0.002 0.000 0.276 59 T C 0.778 175.491 174.700 0.022 0.000 0.974 59 T CA -0.496 61.614 62.100 0.017 0.000 0.966 59 T CB 1.803 70.679 68.868 0.012 0.000 1.072 59 T HN 0.892 nan 8.240 nan 0.000 0.538 60 K N -0.011 120.400 120.400 0.019 0.000 2.057 60 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 60 K C 1.468 178.085 176.600 0.029 0.000 1.049 60 K CA 1.824 58.124 56.287 0.021 0.000 0.931 60 K CB -0.346 32.161 32.500 0.012 0.000 0.714 60 K HN 0.590 nan 8.250 nan 0.000 0.440 61 D N 0.668 121.082 120.400 0.023 0.000 2.117 61 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 61 D C 1.700 178.021 176.300 0.034 0.000 0.987 61 D CA 1.141 55.156 54.000 0.026 0.000 0.829 61 D CB -0.001 40.808 40.800 0.015 0.000 0.961 61 D HN 0.345 nan 8.370 nan 0.000 0.460 62 E N 0.308 120.524 120.200 0.027 0.000 2.077 62 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 62 E C 2.093 178.716 176.600 0.038 0.000 0.989 62 E CA 0.936 57.350 56.400 0.023 0.000 0.800 62 E CB -0.046 29.660 29.700 0.011 0.000 0.746 62 E HN 0.192 nan 8.360 nan 0.000 0.452 63 A N 1.372 124.222 122.820 0.050 0.000 1.908 63 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 63 A C 1.916 179.582 177.584 0.136 0.000 1.181 63 A CA 1.620 53.703 52.037 0.077 0.000 0.627 63 A CB -0.438 18.601 19.000 0.064 0.000 0.818 63 A HN 0.172 nan 8.150 nan 0.000 0.445 64 E N -0.748 119.530 120.200 0.130 0.000 2.150 64 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 64 E C 2.075 178.802 176.600 0.212 0.000 0.985 64 E CA 1.198 57.722 56.400 0.207 0.000 0.814 64 E CB -0.067 29.715 29.700 0.137 0.000 0.752 64 E HN 0.657 nan 8.360 nan 0.000 0.466 65 K N 0.869 121.344 120.400 0.125 0.000 2.025 65 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 65 K C 2.114 178.785 176.600 0.119 0.000 1.049 65 K CA 0.717 57.062 56.287 0.097 0.000 0.933 65 K CB 0.009 32.537 32.500 0.047 0.000 0.714 65 K HN 0.075 nan 8.250 nan 0.000 0.438 66 L N 0.383 121.665 121.223 0.099 0.000 2.042 66 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 66 L C 2.462 179.503 176.870 0.284 0.000 1.076 66 L CA 1.211 56.099 54.840 0.079 0.000 0.749 66 L CB -0.538 41.491 42.059 -0.050 0.000 0.893 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 F N 1.351 121.411 119.950 0.183 0.000 2.095 67 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 67 F C 2.168 178.156 175.800 0.313 0.000 1.104 67 F CA 1.916 60.088 58.000 0.286 0.000 1.232 67 F CB -0.710 38.444 39.000 0.257 0.000 0.987 67 F HN 0.095 nan 8.300 nan 0.000 0.475 68 N N -0.275 118.577 118.700 0.255 0.000 2.069 68 N HA -0.242 4.498 4.740 -0.002 0.000 0.191 68 N C 1.833 177.418 175.510 0.125 0.000 1.031 68 N CA 1.750 54.904 53.050 0.173 0.000 0.852 68 N CB -0.218 38.342 38.487 0.121 0.000 1.018 68 N HN 0.457 nan 8.380 nan 0.000 0.423 69 Q N 0.107 119.984 119.800 0.130 0.000 2.084 69 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 69 Q C 1.068 177.134 176.000 0.110 0.000 0.978 69 Q CA 1.170 57.034 55.803 0.101 0.000 0.844 69 Q CB 0.061 28.855 28.738 0.094 0.000 0.898 69 Q HN 0.418 nan 8.270 nan 0.000 0.426 70 D N -0.191 120.320 120.400 0.184 0.000 2.144 70 D HA -0.115 4.524 4.640 -0.002 0.000 0.199 70 D C 1.937 178.344 176.300 0.178 0.000 0.984 70 D CA 0.826 54.943 54.000 0.195 0.000 0.834 70 D CB -0.094 40.899 40.800 0.321 0.000 0.955 70 D HN 0.051 nan 8.370 nan 0.000 0.465 71 V N 1.190 121.151 119.914 0.078 0.000 2.307 71 V HA -0.204 3.915 4.120 -0.002 0.000 0.245 71 V C 2.200 178.258 176.094 -0.060 0.000 1.045 71 V CA 1.663 63.899 62.300 -0.107 0.000 1.024 71 V CB -0.368 31.085 31.823 -0.618 0.000 0.651 71 V HN 0.108 nan 8.190 nan 0.000 0.449 72 D N 0.441 120.832 120.400 -0.014 0.000 2.104 72 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 72 D C 2.173 178.471 176.300 -0.003 0.000 0.994 72 D CA 1.821 55.824 54.000 0.006 0.000 0.830 72 D CB -0.101 40.723 40.800 0.039 0.000 0.959 72 D HN 0.372 nan 8.370 nan 0.000 0.452 73 A N 0.651 123.477 122.820 0.010 0.000 1.933 73 A HA -0.009 4.310 4.320 -0.002 0.000 0.218 73 A C 2.399 179.968 177.584 -0.026 0.000 1.175 73 A CA 2.414 54.448 52.037 -0.005 0.000 0.628 73 A CB -0.855 18.147 19.000 0.003 0.000 0.814 73 A HN 0.317 nan 8.150 nan 0.000 0.444 74 A N -0.568 122.245 122.820 -0.012 0.000 1.877 74 A HA -0.018 4.301 4.320 -0.002 0.000 0.216 74 A C 2.237 179.776 177.584 -0.075 0.000 1.186 74 A CA 1.826 53.852 52.037 -0.020 0.000 0.620 74 A CB -0.958 18.078 19.000 0.061 0.000 0.822 74 A HN 0.391 nan 8.150 nan 0.000 0.443 75 V N 0.277 120.140 119.914 -0.085 0.000 2.343 75 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 75 V C 2.736 178.732 176.094 -0.163 0.000 1.051 75 V CA 2.027 64.237 62.300 -0.150 0.000 1.036 75 V CB -0.786 30.984 31.823 -0.090 0.000 0.654 75 V HN 0.454 nan 8.190 nan 0.000 0.451 76 R N 0.552 120.997 120.500 -0.092 0.000 2.092 76 R HA -0.043 4.296 4.340 -0.002 0.000 0.231 76 R C 2.440 178.689 176.300 -0.085 0.000 1.119 76 R CA 1.372 57.427 56.100 -0.076 0.000 0.970 76 R CB -1.447 28.829 30.300 -0.041 0.000 0.864 76 R HN 0.558 nan 8.270 nan 0.000 0.440 77 G N 1.185 109.935 108.800 -0.083 0.000 2.422 77 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.218 77 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.218 77 G C 1.638 176.477 174.900 -0.102 0.000 1.146 77 G CA 0.447 45.501 45.100 -0.077 0.000 0.769 77 G HN 0.223 nan 8.290 nan 0.000 0.547 78 I N 0.433 120.906 120.570 -0.162 0.000 2.179 78 I HA -0.146 4.023 4.170 -0.002 0.000 0.242 78 I C 2.651 178.652 176.117 -0.194 0.000 1.088 78 I CA 0.815 61.982 61.300 -0.222 0.000 1.357 78 I CB -0.160 37.564 38.000 -0.460 0.000 1.051 78 I HN 0.132 nan 8.210 nan 0.000 0.409 79 L N -0.090 121.008 121.223 -0.208 0.000 2.191 79 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 79 L C 2.408 179.242 176.870 -0.059 0.000 1.103 79 L CA 1.222 55.992 54.840 -0.118 0.000 0.769 79 L CB -0.584 41.422 42.059 -0.088 0.000 0.908 79 L HN 0.180 nan 8.230 nan 0.000 0.438 80 R N -0.439 120.026 120.500 -0.059 0.000 2.276 80 R HA 0.044 4.383 4.340 -0.002 0.000 0.196 80 R C 0.657 176.939 176.300 -0.030 0.000 0.961 80 R CA -0.106 55.972 56.100 -0.036 0.000 1.024 80 R CB -0.058 30.222 30.300 -0.035 0.000 0.940 80 R HN 0.236 nan 8.270 nan 0.000 0.480 81 N N 0.653 119.331 118.700 -0.037 0.000 2.419 81 N HA 0.092 4.831 4.740 -0.002 0.000 0.264 81 N C 0.434 175.938 175.510 -0.009 0.000 1.031 81 N CA 0.066 53.102 53.050 -0.023 0.000 0.951 81 N CB 1.736 40.205 38.487 -0.029 0.000 1.101 81 N HN 0.007 nan 8.380 nan 0.000 0.488 82 A N 4.351 127.169 122.820 -0.003 0.000 1.972 82 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 82 A C 1.901 179.491 177.584 0.011 0.000 1.169 82 A CA 1.444 53.484 52.037 0.004 0.000 0.635 82 A CB -0.061 18.941 19.000 0.003 0.000 0.810 82 A HN 0.676 nan 8.150 nan 0.000 0.446 83 K N -0.590 119.816 120.400 0.010 0.000 2.186 83 K HA 0.230 4.549 4.320 -0.002 0.000 0.202 83 K C 1.680 178.296 176.600 0.026 0.000 1.052 83 K CA 0.730 57.027 56.287 0.016 0.000 0.965 83 K CB -0.177 32.331 32.500 0.014 0.000 0.746 83 K HN 0.504 nan 8.250 nan 0.000 0.457 84 L N -0.123 121.113 121.223 0.022 0.000 2.168 84 L HA 0.055 4.394 4.340 -0.002 0.000 0.203 84 L C 2.280 179.193 176.870 0.073 0.000 1.078 84 L CA 0.638 55.500 54.840 0.037 0.000 0.780 84 L CB -0.306 41.752 42.059 -0.002 0.000 0.939 84 L HN 0.084 nan 8.230 nan 0.000 0.451 85 K N 0.849 121.278 120.400 0.048 0.000 2.044 85 K HA -0.178 4.141 4.320 -0.002 0.000 0.210 85 K C -0.626 176.057 176.600 0.138 0.000 1.049 85 K CA 1.753 58.091 56.287 0.085 0.000 0.927 85 K CB -0.732 31.791 32.500 0.039 0.000 0.713 85 K HN 0.169 nan 8.250 nan 0.000 0.443 86 P HA -0.102 nan 4.420 nan 0.000 0.219 86 P C 1.373 178.728 177.300 0.092 0.000 1.150 86 P CA 0.921 64.068 63.100 0.079 0.000 0.814 86 P CB 0.025 31.753 31.700 0.047 0.000 0.787 87 V N -1.099 118.879 119.914 0.107 0.000 2.307 87 V HA -0.251 3.868 4.120 -0.002 0.000 0.245 87 V C 2.465 178.646 176.094 0.145 0.000 1.045 87 V CA 1.604 63.968 62.300 0.108 0.000 1.024 87 V CB -1.547 30.331 31.823 0.091 0.000 0.651 87 V HN -0.019 nan 8.190 nan 0.000 0.449 88 Y N 1.653 121.985 120.300 0.054 0.000 2.097 88 Y HA -0.290 4.258 4.550 -0.003 0.000 0.282 88 Y C 2.383 178.317 175.900 0.057 0.000 1.152 88 Y CA 2.223 60.361 58.100 0.062 0.000 1.136 88 Y CB -0.372 38.114 38.460 0.043 0.000 0.975 88 Y HN 0.296 nan 8.280 nan 0.000 0.498 89 D N -0.848 119.630 120.400 0.129 0.000 2.218 89 D HA -0.161 4.478 4.640 -0.002 0.000 0.204 89 D C 2.389 178.685 176.300 -0.007 0.000 0.976 89 D CA 1.545 55.571 54.000 0.043 0.000 0.853 89 D CB -0.448 40.408 40.800 0.093 0.000 0.939 89 D HN 0.492 nan 8.370 nan 0.000 0.481 90 S N -0.611 115.101 115.700 0.020 0.000 2.489 90 S HA -0.008 4.461 4.470 -0.002 0.000 0.228 90 S C 1.042 175.665 174.600 0.040 0.000 0.995 90 S CA -0.027 58.191 58.200 0.029 0.000 0.934 90 S CB -0.183 63.043 63.200 0.043 0.000 0.771 90 S HN 0.110 nan 8.310 nan 0.000 0.522 91 L N 2.937 124.158 121.223 -0.002 0.000 2.439 91 L HA 0.342 4.681 4.340 -0.002 0.000 0.261 91 L C 0.606 177.437 176.870 -0.066 0.000 1.153 91 L CA -0.867 53.982 54.840 0.015 0.000 0.808 91 L CB 0.459 42.503 42.059 -0.024 0.000 1.126 91 L HN 0.409 nan 8.230 nan 0.000 0.460 92 D N 1.067 121.436 120.400 -0.051 0.000 2.398 92 D HA 0.089 4.728 4.640 -0.002 0.000 0.247 92 D C 0.786 176.997 176.300 -0.149 0.000 1.227 92 D CA -0.129 53.817 54.000 -0.090 0.000 0.980 92 D CB 1.308 42.050 40.800 -0.097 0.000 1.106 92 D HN 0.573 nan 8.370 nan 0.000 0.493 93 A N 0.744 123.491 122.820 -0.122 0.000 1.892 93 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 93 A C 2.383 179.876 177.584 -0.152 0.000 1.188 93 A CA 1.864 53.840 52.037 -0.102 0.000 0.631 93 A CB -1.003 17.982 19.000 -0.025 0.000 0.822 93 A HN 0.450 nan 8.150 nan 0.000 0.447 94 V N -0.174 119.583 119.914 -0.261 0.000 2.307 94 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 94 V C 2.636 178.404 176.094 -0.544 0.000 1.045 94 V CA 2.256 64.230 62.300 -0.543 0.000 1.024 94 V CB -0.822 30.561 31.823 -0.732 0.000 0.651 94 V HN 0.532 nan 8.190 nan 0.000 0.449 95 R N -0.332 119.924 120.500 -0.406 0.000 2.092 95 R HA -0.087 4.253 4.340 -0.002 0.000 0.231 95 R C 2.524 178.678 176.300 -0.243 0.000 1.119 95 R CA 1.160 57.052 56.100 -0.346 0.000 0.970 95 R CB -0.351 29.848 30.300 -0.169 0.000 0.864 95 R HN 0.454 nan 8.270 nan 0.000 0.440 96 R N 0.413 120.789 120.500 -0.206 0.000 2.117 96 R HA -0.144 4.195 4.340 -0.002 0.000 0.243 96 R C 2.300 178.589 176.300 -0.017 0.000 1.143 96 R CA 1.547 57.546 56.100 -0.168 0.000 0.968 96 R CB -0.368 29.727 30.300 -0.342 0.000 0.863 96 R HN 0.226 nan 8.270 nan 0.000 0.444 97 A N 0.922 123.680 122.820 -0.104 0.000 1.933 97 A HA -0.088 4.232 4.320 -0.002 0.000 0.218 97 A C 2.331 179.819 177.584 -0.159 0.000 1.175 97 A CA 1.564 53.566 52.037 -0.057 0.000 0.628 97 A CB -0.520 18.513 19.000 0.055 0.000 0.814 97 A HN 0.408 nan 8.150 nan 0.000 0.444 98 A N -0.123 122.460 122.820 -0.396 0.000 1.933 98 A HA 0.173 4.492 4.320 -0.002 0.000 0.218 98 A C 2.464 179.841 177.584 -0.344 0.000 1.175 98 A CA 1.964 53.628 52.037 -0.622 0.000 0.628 98 A CB -0.889 17.124 19.000 -1.645 0.000 0.814 98 A HN 1.009 nan 8.150 nan 0.000 0.444 99 A N -0.097 122.682 122.820 -0.068 0.000 1.930 99 A HA -0.027 4.293 4.320 -0.002 0.000 0.217 99 A C 2.069 179.731 177.584 0.130 0.000 1.175 99 A CA 1.418 53.613 52.037 0.264 0.000 0.627 99 A CB -0.567 18.686 19.000 0.421 0.000 0.815 99 A HN 0.494 nan 8.150 nan 0.000 0.443 100 I N 0.086 120.716 120.570 0.100 0.000 2.315 100 I HA -0.238 3.932 4.170 -0.002 0.000 0.248 100 I C 2.474 178.625 176.117 0.057 0.000 1.117 100 I CA 1.265 62.599 61.300 0.058 0.000 1.404 100 I CB -0.423 37.595 38.000 0.029 0.000 1.071 100 I HN 0.400 nan 8.210 nan 0.000 0.419 101 N N 1.490 120.205 118.700 0.025 0.000 2.084 101 N HA -0.192 4.547 4.740 -0.002 0.000 0.190 101 N C 1.950 177.534 175.510 0.124 0.000 1.030 101 N CA 1.787 54.873 53.050 0.061 0.000 0.849 101 N CB -0.104 38.410 38.487 0.046 0.000 1.012 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N -0.117 119.512 119.600 0.048 0.000 2.117 102 M HA -0.134 4.345 4.480 -0.002 0.000 0.262 102 M C 2.229 178.494 176.300 -0.059 0.000 1.065 102 M CA 1.124 56.375 55.300 -0.081 0.000 1.114 102 M CB -0.191 32.247 32.600 -0.269 0.000 1.361 102 M HN -0.047 nan 8.290 nan 0.000 0.408 103 V N -0.225 119.686 119.914 -0.006 0.000 2.427 103 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 103 V C 2.083 178.211 176.094 0.056 0.000 1.051 103 V CA 1.712 64.009 62.300 -0.006 0.000 1.048 103 V CB -0.682 31.134 31.823 -0.013 0.000 0.666 103 V HN 0.378 nan 8.190 nan 0.000 0.456 104 F N 0.646 120.580 119.950 -0.027 0.000 2.126 104 F HA -0.263 4.263 4.527 -0.002 0.000 0.299 104 F C 2.552 178.368 175.800 0.027 0.000 1.096 104 F CA 2.426 60.430 58.000 0.007 0.000 1.255 104 F CB -0.153 38.872 39.000 0.040 0.000 0.997 104 F HN 0.144 nan 8.300 nan 0.000 0.479 105 Q N 0.023 119.997 119.800 0.290 0.000 2.049 105 Q HA -0.182 4.158 4.340 -0.002 0.000 0.198 105 Q C 1.954 178.001 176.000 0.078 0.000 0.971 105 Q CA 1.902 57.836 55.803 0.219 0.000 0.833 105 Q CB -0.089 28.815 28.738 0.276 0.000 0.896 105 Q HN 0.621 nan 8.270 nan 0.000 0.434 106 M N -2.114 117.492 119.600 0.010 0.000 2.300 106 M HA 0.372 4.851 4.480 -0.002 0.000 0.313 106 M C 0.186 176.466 176.300 -0.034 0.000 0.988 106 M CA 0.574 55.866 55.300 -0.012 0.000 1.012 106 M CB 1.460 34.033 32.600 -0.045 0.000 1.586 106 M HN 0.129 nan 8.290 nan 0.000 0.562 107 G N 1.766 110.535 108.800 -0.053 0.000 2.731 107 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.686 107 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.686 107 G C -0.098 174.775 174.900 -0.045 0.000 1.395 107 G CA 0.033 45.099 45.100 -0.056 0.000 0.870 107 G HN 0.537 nan 8.290 nan 0.000 0.591 108 E N -0.166 120.007 120.200 -0.044 0.000 2.070 108 E HA -0.196 4.153 4.350 -0.002 0.000 0.197 108 E C 2.756 179.345 176.600 -0.018 0.000 1.004 108 E CA 2.232 58.610 56.400 -0.037 0.000 0.805 108 E CB -0.164 29.512 29.700 -0.039 0.000 0.744 108 E HN 0.712 nan 8.360 nan 0.000 0.451 109 T N -0.329 114.216 114.554 -0.014 0.000 2.622 109 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 109 T C 1.859 176.575 174.700 0.027 0.000 1.047 109 T CA 1.294 63.395 62.100 0.002 0.000 1.159 109 T CB -0.916 67.948 68.868 -0.006 0.000 0.863 109 T HN 0.350 nan 8.240 nan 0.000 0.422 110 G N 1.385 110.202 108.800 0.029 0.000 2.480 110 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 110 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 110 G C 1.740 176.724 174.900 0.139 0.000 1.200 110 G CA 1.138 46.285 45.100 0.078 0.000 0.782 110 G HN 0.441 nan 8.290 nan 0.000 0.554 111 V N 1.729 121.659 119.914 0.026 0.000 2.332 111 V HA -0.159 3.960 4.120 -0.002 0.000 0.248 111 V C 3.312 179.462 176.094 0.093 0.000 1.055 111 V CA 1.995 64.280 62.300 -0.026 0.000 1.038 111 V CB -0.967 30.775 31.823 -0.135 0.000 0.651 111 V HN 0.491 nan 8.190 nan 0.000 0.450 112 A N 0.552 123.410 122.820 0.063 0.000 2.125 112 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 112 A C 2.269 179.907 177.584 0.089 0.000 1.156 112 A CA 1.492 53.566 52.037 0.061 0.000 0.671 112 A CB -0.898 18.118 19.000 0.026 0.000 0.794 112 A HN 0.565 nan 8.150 nan 0.000 0.459 113 G N -1.882 106.996 108.800 0.130 0.000 2.598 113 G HA2 0.034 3.993 3.960 -0.002 0.000 0.215 113 G HA3 0.034 3.993 3.960 -0.002 0.000 0.215 113 G C 0.447 175.351 174.900 0.007 0.000 1.131 113 G CA 0.141 45.282 45.100 0.070 0.000 0.785 113 G HN 0.402 nan 8.290 nan 0.000 0.539 114 F N 1.873 121.800 119.950 -0.039 0.000 2.871 114 F HA 0.256 4.781 4.527 -0.003 0.000 0.317 114 F C 2.004 177.781 175.800 -0.040 0.000 1.193 114 F CA -0.389 57.587 58.000 -0.039 0.000 1.311 114 F CB -0.229 38.730 39.000 -0.068 0.000 1.380 114 F HN -0.077 nan 8.300 nan 0.000 0.557 115 T N -0.192 114.396 114.554 0.057 0.000 2.620 115 T HA -0.271 4.079 4.350 -0.002 0.000 0.267 115 T C 2.045 176.757 174.700 0.022 0.000 1.044 115 T CA 1.983 64.101 62.100 0.030 0.000 1.161 115 T CB -0.090 68.776 68.868 -0.005 0.000 0.862 115 T HN 0.358 nan 8.240 nan 0.000 0.438 116 N N 0.857 119.561 118.700 0.007 0.000 2.120 116 N HA -0.028 4.711 4.740 -0.002 0.000 0.188 116 N C 2.221 177.739 175.510 0.015 0.000 1.024 116 N CA 1.067 54.117 53.050 0.000 0.000 0.852 116 N CB -0.614 37.864 38.487 -0.016 0.000 1.003 116 N HN 0.269 nan 8.380 nan 0.000 0.424 117 S N 1.346 117.082 115.700 0.061 0.000 2.368 117 S HA 0.046 4.516 4.470 -0.002 0.000 0.225 117 S C 2.166 176.758 174.600 -0.013 0.000 1.030 117 S CA 0.505 58.736 58.200 0.053 0.000 0.999 117 S CB -0.248 63.043 63.200 0.152 0.000 0.844 117 S HN 0.221 nan 8.310 nan 0.000 0.459 118 L N 1.030 122.262 121.223 0.015 0.000 1.990 118 L HA -0.183 4.156 4.340 -0.002 0.000 0.213 118 L C 2.751 179.608 176.870 -0.022 0.000 1.072 118 L CA 1.627 56.461 54.840 -0.011 0.000 0.755 118 L CB -0.483 41.590 42.059 0.024 0.000 0.889 118 L HN 0.271 nan 8.230 nan 0.000 0.432 119 R N -0.031 120.459 120.500 -0.017 0.000 2.096 119 R HA -0.181 4.158 4.340 -0.002 0.000 0.235 119 R C 2.319 178.582 176.300 -0.062 0.000 1.127 119 R CA 1.567 57.648 56.100 -0.032 0.000 0.968 119 R CB -0.140 30.144 30.300 -0.026 0.000 0.861 119 R HN 0.281 nan 8.270 nan 0.000 0.440 120 M N 0.216 119.777 119.600 -0.066 0.000 2.175 120 M HA -0.134 4.345 4.480 -0.002 0.000 0.264 120 M C 2.104 178.314 176.300 -0.151 0.000 1.063 120 M CA 1.421 56.661 55.300 -0.101 0.000 1.119 120 M CB -0.035 32.525 32.600 -0.068 0.000 1.377 120 M HN 0.184 nan 8.290 nan 0.000 0.415 121 L N -0.567 120.598 121.223 -0.096 0.000 2.046 121 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 121 L C 2.573 179.382 176.870 -0.101 0.000 1.077 121 L CA 1.387 56.200 54.840 -0.045 0.000 0.747 121 L CB -0.700 41.350 42.059 -0.016 0.000 0.896 121 L HN 0.372 nan 8.230 nan 0.000 0.432 122 Q N 0.120 119.879 119.800 -0.068 0.000 2.135 122 Q HA -0.254 4.085 4.340 -0.002 0.000 0.204 122 Q C 2.014 177.936 176.000 -0.130 0.000 0.981 122 Q CA 1.597 57.367 55.803 -0.055 0.000 0.856 122 Q CB 0.063 28.781 28.738 -0.032 0.000 0.902 122 Q HN 0.523 nan 8.270 nan 0.000 0.425 123 Q N -0.170 119.521 119.800 -0.182 0.000 2.444 123 Q HA -0.003 4.336 4.340 -0.002 0.000 0.206 123 Q C -0.472 175.293 176.000 -0.392 0.000 0.948 123 Q CA 0.403 56.073 55.803 -0.221 0.000 0.946 123 Q CB 0.392 29.023 28.738 -0.179 0.000 1.027 123 Q HN 0.261 nan 8.270 nan 0.000 0.513 124 K N -0.008 119.972 120.400 -0.699 0.000 3.192 124 K HA -0.194 4.125 4.320 -0.002 0.000 0.278 124 K C -0.563 175.229 176.600 -1.347 0.000 1.164 124 K CA 0.549 55.941 56.287 -1.491 0.000 0.816 124 K CB -1.573 30.340 32.500 -0.978 0.000 1.256 124 K HN 0.218 nan 8.250 nan 0.000 0.497 125 R N 0.546 120.580 120.500 -0.778 0.000 3.171 125 R HA 0.122 4.461 4.340 -0.002 0.000 0.241 125 R C 0.703 176.867 176.300 -0.227 0.000 1.421 125 R CA -0.341 55.507 56.100 -0.420 0.000 1.444 125 R CB -0.184 29.978 30.300 -0.230 0.000 1.247 125 R HN 0.277 nan 8.270 nan 0.000 0.636 126 W N 0.761 122.062 121.300 0.002 0.000 2.335 126 W HA -0.189 4.471 4.660 -0.000 0.000 0.311 126 W C 1.243 177.773 176.519 0.019 0.000 1.213 126 W CA 0.429 57.783 57.345 0.016 0.000 1.274 126 W CB -0.038 29.440 29.460 0.030 0.000 1.148 126 W HN 0.382 nan 8.180 nan 0.000 0.498 127 D N 0.277 120.814 120.400 0.228 0.000 2.144 127 D HA -0.151 4.488 4.640 -0.002 0.000 0.200 127 D C 1.730 178.081 176.300 0.086 0.000 0.978 127 D CA 1.502 55.584 54.000 0.136 0.000 0.833 127 D CB -0.551 40.307 40.800 0.097 0.000 0.961 127 D HN 0.267 nan 8.370 nan 0.000 0.470 128 E N 0.375 120.605 120.200 0.050 0.000 2.150 128 E HA -0.064 4.285 4.350 -0.002 0.000 0.193 128 E C 2.035 178.655 176.600 0.034 0.000 0.985 128 E CA 0.977 57.391 56.400 0.022 0.000 0.814 128 E CB -0.042 29.651 29.700 -0.012 0.000 0.752 128 E HN 0.228 nan 8.360 nan 0.000 0.466 129 A N 1.274 124.127 122.820 0.056 0.000 1.898 129 A HA -0.081 4.238 4.320 -0.002 0.000 0.216 129 A C 2.378 180.013 177.584 0.085 0.000 1.181 129 A CA 1.550 53.621 52.037 0.056 0.000 0.620 129 A CB -0.679 18.365 19.000 0.074 0.000 0.819 129 A HN 0.297 nan 8.150 nan 0.000 0.442 130 A N -0.615 122.275 122.820 0.118 0.000 1.902 130 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 130 A C 2.241 179.862 177.584 0.062 0.000 1.181 130 A CA 1.832 53.944 52.037 0.124 0.000 0.623 130 A CB -0.923 18.155 19.000 0.131 0.000 0.818 130 A HN 0.375 nan 8.150 nan 0.000 0.443 131 V N 1.066 121.002 119.914 0.037 0.000 2.358 131 V HA -0.234 3.886 4.120 -0.002 0.000 0.246 131 V C 2.492 178.582 176.094 -0.007 0.000 1.047 131 V CA 2.095 64.390 62.300 -0.008 0.000 1.035 131 V CB -0.834 30.988 31.823 -0.002 0.000 0.658 131 V HN 0.754 nan 8.190 nan 0.000 0.452 132 N N 0.062 118.779 118.700 0.030 0.000 2.244 132 N HA -0.098 4.641 4.740 -0.002 0.000 0.183 132 N C 1.873 177.455 175.510 0.120 0.000 1.016 132 N CA 1.148 54.225 53.050 0.046 0.000 0.866 132 N CB -0.011 38.502 38.487 0.043 0.000 0.980 132 N HN 0.430 nan 8.380 nan 0.000 0.430 133 L N 0.718 122.049 121.223 0.181 0.000 2.141 133 L HA -0.071 4.268 4.340 -0.002 0.000 0.209 133 L C 2.407 179.497 176.870 0.366 0.000 1.094 133 L CA 1.004 56.077 54.840 0.388 0.000 0.763 133 L CB -0.307 41.993 42.059 0.402 0.000 0.908 133 L HN 0.161 nan 8.230 nan 0.000 0.437 134 A N -0.523 122.316 122.820 0.033 0.000 2.119 134 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 134 A C 1.281 178.705 177.584 -0.265 0.000 1.153 134 A CA 0.604 52.398 52.037 -0.405 0.000 0.692 134 A CB -0.236 18.235 19.000 -0.882 0.000 0.799 134 A HN 0.249 nan 8.150 nan 0.000 0.458 135 K N 1.875 122.249 120.400 -0.044 0.000 2.480 135 K HA 0.225 4.544 4.320 -0.002 0.000 0.241 135 K C -0.589 176.059 176.600 0.081 0.000 1.261 135 K CA 0.233 56.521 56.287 0.001 0.000 1.193 135 K CB -0.226 32.266 32.500 -0.013 0.000 1.598 135 K HN 0.515 nan 8.250 nan 0.000 0.278 136 S N -1.235 114.577 115.700 0.187 0.000 2.570 136 S HA 0.280 4.749 4.470 -0.002 0.000 0.270 136 S C 0.496 175.277 174.600 0.301 0.000 1.149 136 S CA -1.194 57.154 58.200 0.246 0.000 0.837 136 S CB 1.938 65.435 63.200 0.494 0.000 1.124 136 S HN 0.471 nan 8.310 nan 0.000 0.465 137 R N -0.171 120.480 120.500 0.252 0.000 2.096 137 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 137 R C 1.879 178.376 176.300 0.328 0.000 1.127 137 R CA 1.942 58.182 56.100 0.234 0.000 0.968 137 R CB -0.485 29.928 30.300 0.187 0.000 0.861 137 R HN 0.786 nan 8.270 nan 0.000 0.440 138 W N 0.711 122.149 121.300 0.230 0.000 2.304 138 W HA -0.324 4.336 4.660 -0.000 0.000 0.315 138 W C 1.825 178.474 176.519 0.216 0.000 1.233 138 W CA 1.985 59.470 57.345 0.234 0.000 1.261 138 W CB -0.955 28.699 29.460 0.324 0.000 1.150 138 W HN 0.227 nan 8.180 nan 0.000 0.494 139 Y N 1.502 121.841 120.300 0.065 0.000 2.200 139 Y HA -0.193 4.356 4.550 -0.001 0.000 0.290 139 Y C 2.173 178.001 175.900 -0.119 0.000 1.137 139 Y CA 2.664 60.615 58.100 -0.249 0.000 1.163 139 Y CB -0.923 37.480 38.460 -0.096 0.000 0.988 139 Y HN 0.004 nan 8.280 nan 0.000 0.518 140 N N -0.506 118.269 118.700 0.126 0.000 2.244 140 N HA -0.170 4.569 4.740 -0.002 0.000 0.183 140 N C 1.643 177.117 175.510 -0.060 0.000 1.016 140 N CA 1.363 54.426 53.050 0.022 0.000 0.866 140 N CB -0.077 38.480 38.487 0.116 0.000 0.980 140 N HN 0.345 nan 8.380 nan 0.000 0.430 141 Q N -0.532 119.261 119.800 -0.011 0.000 2.163 141 Q HA 0.054 4.393 4.340 -0.002 0.000 0.198 141 Q C 0.432 176.389 176.000 -0.071 0.000 0.954 141 Q CA 1.070 56.865 55.803 -0.013 0.000 0.851 141 Q CB -0.024 28.753 28.738 0.064 0.000 0.928 141 Q HN 0.444 nan 8.270 nan 0.000 0.459 142 T N -1.998 112.470 114.554 -0.143 0.000 3.410 142 T HA 0.298 4.648 4.350 -0.002 0.000 0.328 142 T C -2.332 172.152 174.700 -0.360 0.000 1.567 142 T CA -1.567 60.428 62.100 -0.175 0.000 1.626 142 T CB 1.418 70.251 68.868 -0.058 0.000 0.939 142 T HN -0.113 nan 8.240 nan 0.000 0.656 143 P HA -0.080 nan 4.420 nan 0.000 0.216 143 P C 1.140 178.175 177.300 -0.442 0.000 1.153 143 P CA 1.104 63.803 63.100 -0.668 0.000 0.848 143 P CB 0.187 31.530 31.700 -0.596 0.000 0.787 144 N N -0.209 118.330 118.700 -0.269 0.000 2.084 144 N HA -0.144 4.596 4.740 -0.002 0.000 0.190 144 N C 1.981 177.387 175.510 -0.173 0.000 1.030 144 N CA 1.024 53.960 53.050 -0.190 0.000 0.849 144 N CB -0.875 37.534 38.487 -0.131 0.000 1.012 144 N HN 0.138 nan 8.380 nan 0.000 0.423 145 R N 0.593 121.004 120.500 -0.149 0.000 2.066 145 R HA 0.025 4.364 4.340 -0.002 0.000 0.232 145 R C 1.944 178.185 176.300 -0.098 0.000 1.131 145 R CA 1.272 57.332 56.100 -0.067 0.000 0.955 145 R CB -0.274 30.044 30.300 0.030 0.000 0.851 145 R HN 0.206 nan 8.270 nan 0.000 0.432 146 A N 1.544 124.157 122.820 -0.346 0.000 1.883 146 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 146 A C 2.025 179.452 177.584 -0.261 0.000 1.186 146 A CA 1.796 53.416 52.037 -0.695 0.000 0.624 146 A CB -0.393 17.734 19.000 -1.455 0.000 0.822 146 A HN 0.358 nan 8.150 nan 0.000 0.444 147 K N -0.755 119.550 120.400 -0.158 0.000 2.057 147 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 147 K C 2.320 178.912 176.600 -0.014 0.000 1.049 147 K CA 1.464 57.744 56.287 -0.012 0.000 0.931 147 K CB -0.205 32.277 32.500 -0.029 0.000 0.714 147 K HN 0.401 nan 8.250 nan 0.000 0.440 148 R N 0.466 120.921 120.500 -0.075 0.000 2.081 148 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 148 R C 2.305 178.657 176.300 0.086 0.000 1.131 148 R CA 1.282 57.310 56.100 -0.120 0.000 0.960 148 R CB -0.370 29.695 30.300 -0.392 0.000 0.856 148 R HN 0.026 nan 8.270 nan 0.000 0.436 149 V N 1.177 121.203 119.914 0.187 0.000 2.358 149 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 149 V C 2.227 178.469 176.094 0.246 0.000 1.047 149 V CA 1.534 63.988 62.300 0.257 0.000 1.035 149 V CB -0.343 31.752 31.823 0.452 0.000 0.658 149 V HN 0.259 nan 8.190 nan 0.000 0.452 150 I N 0.047 120.804 120.570 0.312 0.000 2.179 150 I HA -0.238 3.932 4.170 -0.002 0.000 0.242 150 I C 2.542 178.792 176.117 0.221 0.000 1.088 150 I CA 1.831 63.340 61.300 0.348 0.000 1.357 150 I CB -0.586 37.571 38.000 0.262 0.000 1.051 150 I HN 0.277 nan 8.210 nan 0.000 0.409 151 T N -0.065 114.562 114.554 0.121 0.000 2.833 151 T HA -0.151 4.198 4.350 -0.002 0.000 0.269 151 T C 1.869 176.575 174.700 0.010 0.000 1.054 151 T CA 1.840 63.976 62.100 0.060 0.000 1.135 151 T CB -0.249 68.635 68.868 0.027 0.000 0.869 151 T HN 0.386 nan 8.240 nan 0.000 0.466 152 T N 1.464 116.014 114.554 -0.007 0.000 2.777 152 T HA -0.015 4.334 4.350 -0.002 0.000 0.266 152 T C 1.513 176.069 174.700 -0.240 0.000 1.040 152 T CA 0.933 62.934 62.100 -0.166 0.000 1.141 152 T CB -0.399 68.343 68.868 -0.210 0.000 0.868 152 T HN 0.266 nan 8.240 nan 0.000 0.444 153 F N 1.302 121.187 119.950 -0.108 0.000 2.186 153 F HA 0.126 4.653 4.527 -0.001 0.000 0.299 153 F C 2.546 178.199 175.800 -0.246 0.000 1.090 153 F CA 0.523 58.430 58.000 -0.155 0.000 1.307 153 F CB -0.388 38.630 39.000 0.029 0.000 1.019 153 F HN -0.027 nan 8.300 nan 0.000 0.489 154 R N -0.172 120.384 120.500 0.094 0.000 2.073 154 R HA -0.151 4.188 4.340 -0.002 0.000 0.234 154 R C 2.075 178.281 176.300 -0.157 0.000 1.134 154 R CA 2.122 58.249 56.100 0.044 0.000 0.952 154 R CB -0.405 29.952 30.300 0.096 0.000 0.850 154 R HN 0.404 nan 8.270 nan 0.000 0.433 155 T N -4.582 109.859 114.554 -0.188 0.000 3.014 155 T HA 0.193 4.542 4.350 -0.002 0.000 0.250 155 T C 1.256 175.761 174.700 -0.325 0.000 1.060 155 T CA 0.523 62.494 62.100 -0.215 0.000 1.040 155 T CB 0.789 69.586 68.868 -0.119 0.000 0.971 155 T HN 0.395 nan 8.240 nan 0.000 0.497 156 G N 1.867 110.414 108.800 -0.423 0.000 2.168 156 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.257 156 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.257 156 G C 0.263 174.925 174.900 -0.397 0.000 0.997 156 G CA 0.886 45.711 45.100 -0.458 0.000 0.708 156 G HN 1.236 nan 8.290 nan 0.000 0.520 157 T N -4.748 109.602 114.554 -0.340 0.000 2.910 157 T HA 0.580 4.929 4.350 -0.002 0.000 0.287 157 T C 0.378 174.886 174.700 -0.321 0.000 1.050 157 T CA -0.517 61.414 62.100 -0.282 0.000 1.011 157 T CB 1.353 70.162 68.868 -0.097 0.000 1.195 157 T HN 0.267 nan 8.240 nan 0.000 0.540 158 W N 0.361 121.661 121.300 -0.000 0.000 3.325 158 W HA 0.241 4.900 4.660 -0.001 0.000 0.370 158 W C 0.804 177.382 176.519 0.098 0.000 1.169 158 W CA -0.584 56.796 57.345 0.059 0.000 1.874 158 W CB 0.077 29.553 29.460 0.027 0.000 1.076 158 W HN 0.727 nan 8.180 nan 0.000 0.684 159 D N 0.692 121.214 120.400 0.202 0.000 2.190 159 D HA -0.217 4.422 4.640 -0.002 0.000 0.200 159 D C 2.176 178.546 176.300 0.117 0.000 0.992 159 D CA 1.578 55.662 54.000 0.139 0.000 0.854 159 D CB -0.527 40.312 40.800 0.065 0.000 0.936 159 D HN 0.234 nan 8.370 nan 0.000 0.462 160 A N -0.431 122.456 122.820 0.112 0.000 2.067 160 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 160 A C 1.340 178.820 177.584 -0.172 0.000 1.158 160 A CA 0.811 52.815 52.037 -0.056 0.000 0.661 160 A CB -0.497 18.424 19.000 -0.132 0.000 0.801 160 A HN 0.267 nan 8.150 nan 0.000 0.452 161 Y N 0.151 120.526 120.300 0.126 0.000 2.467 161 Y HA 0.167 4.716 4.550 -0.002 0.000 0.250 161 Y C 1.101 177.033 175.900 0.052 0.000 1.155 161 Y CA 0.027 58.185 58.100 0.098 0.000 1.249 161 Y CB 0.386 38.936 38.460 0.149 0.000 1.146 161 Y HN 0.320 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.501 120.400 0.168 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.560 32.500 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543