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 1y0b_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXEALKRK IEEEGVVLSD QVLKVDSFLN HQIDPLLXQR IGDEFASRFA DATA SEQUENCE KDGITKIVTI ESSGIAPAVX TGLKLGVPVV FARKHKSLTL TDNLLTASVY DATA SEQUENCE SFXXXTESQI AVSGTHLSDQ DHVLIIDDFL ANGQAAHGLV SIVKQAGASI DATA SEQUENCE AGIGIVIEKS FQPGRDELVK LGYRVESLAR IQSLEEGKVS FVQEV 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.561 174.600 -0.065 0.000 1.055 -2 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 -2 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 -1 N N 2.189 120.846 118.700 -0.072 0.000 2.379 -1 N HA 0.693 5.434 4.740 0.001 0.000 0.260 -1 N C 0.244 175.695 175.510 -0.099 0.000 1.254 -1 N CA 0.201 53.204 53.050 -0.079 0.000 0.958 -1 N CB 0.161 38.602 38.487 -0.077 0.000 1.208 -1 N HN 0.300 nan 8.380 nan 0.000 0.532 3 A N 1.460 124.196 122.820 -0.140 0.000 1.902 3 A HA -0.137 4.183 4.320 0.001 0.000 0.217 3 A C 2.133 179.607 177.584 -0.184 0.000 1.181 3 A CA 1.546 53.496 52.037 -0.146 0.000 0.623 3 A CB -0.389 18.534 19.000 -0.129 0.000 0.818 3 A HN 0.174 nan 8.150 nan 0.000 0.443 4 L N -0.237 120.881 121.223 -0.175 0.000 2.046 4 L HA -0.109 4.232 4.340 0.001 0.000 0.208 4 L C 2.208 178.990 176.870 -0.146 0.000 1.077 4 L CA 2.253 56.991 54.840 -0.169 0.000 0.747 4 L CB -0.579 41.419 42.059 -0.102 0.000 0.896 4 L HN 0.349 nan 8.230 nan 0.000 0.432 5 K N -0.927 119.358 120.400 -0.191 0.000 2.057 5 K HA -0.199 4.122 4.320 0.001 0.000 0.207 5 K C 2.295 178.829 176.600 -0.109 0.000 1.049 5 K CA 1.518 57.649 56.287 -0.259 0.000 0.931 5 K CB -0.278 31.865 32.500 -0.595 0.000 0.714 5 K HN 0.254 nan 8.250 nan 0.000 0.440 6 R N 1.299 121.717 120.500 -0.137 0.000 2.080 6 R HA -0.165 4.176 4.340 0.001 0.000 0.236 6 R C 2.004 178.240 176.300 -0.107 0.000 1.137 6 R CA 1.542 57.583 56.100 -0.099 0.000 0.943 6 R CB 0.037 30.270 30.300 -0.112 0.000 0.846 6 R HN -0.017 nan 8.270 nan 0.000 0.431 7 K N 0.614 120.877 120.400 -0.228 0.000 2.032 7 K HA -0.154 4.166 4.320 0.001 0.000 0.209 7 K C 2.144 178.621 176.600 -0.204 0.000 1.048 7 K CA 1.540 57.581 56.287 -0.411 0.000 0.927 7 K CB -0.394 31.510 32.500 -0.993 0.000 0.712 7 K HN 0.313 nan 8.250 nan 0.000 0.441 8 I N 0.973 121.531 120.570 -0.018 0.000 2.179 8 I HA -0.280 3.891 4.170 0.001 0.000 0.242 8 I C 2.202 178.448 176.117 0.216 0.000 1.088 8 I CA 1.352 62.808 61.300 0.261 0.000 1.357 8 I CB -0.251 37.989 38.000 0.400 0.000 1.051 8 I HN 0.230 nan 8.210 nan 0.000 0.409 9 E N 0.407 120.721 120.200 0.189 0.000 2.051 9 E HA -0.256 4.094 4.350 0.001 0.000 0.192 9 E C 2.110 178.765 176.600 0.091 0.000 0.991 9 E CA 1.300 57.789 56.400 0.149 0.000 0.799 9 E CB -0.015 29.766 29.700 0.135 0.000 0.748 9 E HN 0.351 nan 8.360 nan 0.000 0.449 10 E N 0.333 120.567 120.200 0.056 0.000 2.072 10 E HA -0.108 4.242 4.350 0.001 0.000 0.190 10 E C 1.317 177.960 176.600 0.072 0.000 0.982 10 E CA 1.111 57.535 56.400 0.040 0.000 0.803 10 E CB 0.232 29.932 29.700 -0.000 0.000 0.755 10 E HN 0.249 nan 8.360 nan 0.000 0.453 11 E N -1.212 119.058 120.200 0.116 0.000 2.508 11 E HA 0.210 4.561 4.350 0.001 0.000 0.217 11 E C 0.544 177.283 176.600 0.232 0.000 0.896 11 E CA 0.125 56.632 56.400 0.178 0.000 1.118 11 E CB 0.931 30.772 29.700 0.235 0.000 1.133 11 E HN 0.082 nan 8.360 nan 0.000 0.526 12 G N 1.662 110.621 108.800 0.266 0.000 2.380 12 G HA2 0.271 4.231 3.960 0.001 0.000 0.242 12 G HA3 0.271 4.231 3.960 0.001 0.000 0.242 12 G C -0.150 174.831 174.900 0.135 0.000 1.298 12 G CA -0.138 45.099 45.100 0.230 0.000 0.878 12 G HN -0.051 nan 8.290 nan 0.000 0.542 13 V N 3.164 123.140 119.914 0.104 0.000 2.378 13 V HA 0.203 4.323 4.120 0.001 0.000 0.288 13 V C 0.201 176.326 176.094 0.052 0.000 1.016 13 V CA -0.780 61.560 62.300 0.066 0.000 0.840 13 V CB 1.621 33.475 31.823 0.052 0.000 0.994 13 V HN 0.549 nan 8.190 nan 0.000 0.431 14 V N 6.845 126.781 119.914 0.037 0.000 2.427 14 V HA 0.193 4.313 4.120 0.001 0.000 0.268 14 V C 1.002 177.103 176.094 0.012 0.000 1.046 14 V CA 0.154 62.468 62.300 0.023 0.000 0.970 14 V CB 0.936 32.761 31.823 0.004 0.000 1.001 14 V HN 0.766 nan 8.190 nan 0.000 0.476 15 L N 3.760 124.989 121.223 0.009 0.000 2.408 15 L HA 0.222 4.562 4.340 0.001 0.000 0.215 15 L C 0.965 177.833 176.870 -0.004 0.000 1.081 15 L CA 0.602 55.443 54.840 0.001 0.000 0.840 15 L CB 0.279 42.335 42.059 -0.005 0.000 1.002 15 L HN 0.866 nan 8.230 nan 0.000 0.468 16 S N -3.370 112.329 115.700 -0.003 0.000 2.683 16 S HA 0.177 4.648 4.470 0.001 0.000 0.269 16 S C -0.281 174.312 174.600 -0.011 0.000 1.165 16 S CA -0.704 57.491 58.200 -0.007 0.000 0.840 16 S CB 0.939 64.138 63.200 -0.002 0.000 1.169 16 S HN -0.124 nan 8.310 nan 0.000 0.490 17 D N 0.354 120.739 120.400 -0.024 0.000 2.263 17 D HA 0.056 4.696 4.640 0.001 0.000 0.208 17 D C 1.317 177.631 176.300 0.024 0.000 0.971 17 D CA 1.473 55.435 54.000 -0.063 0.000 0.867 17 D CB -0.077 40.678 40.800 -0.074 0.000 0.929 17 D HN 0.476 nan 8.370 nan 0.000 0.492 18 Q N -1.148 118.711 119.800 0.098 0.000 2.245 18 Q HA 0.231 4.571 4.340 0.001 0.000 0.236 18 Q C -0.638 175.428 176.000 0.110 0.000 0.842 18 Q CA 0.053 55.973 55.803 0.194 0.000 0.945 18 Q CB 1.928 30.737 28.738 0.118 0.000 1.122 18 Q HN -0.038 nan 8.270 nan 0.000 0.506 19 V N 1.625 121.570 119.914 0.052 0.000 2.444 19 V HA 0.418 4.539 4.120 0.001 0.000 0.294 19 V C -1.215 174.886 176.094 0.012 0.000 1.022 19 V CA -0.945 61.346 62.300 -0.014 0.000 0.850 19 V CB 1.669 33.465 31.823 -0.045 0.000 0.992 19 V HN 0.077 nan 8.190 nan 0.000 0.426 20 L N 5.065 126.298 121.223 0.017 0.000 2.287 20 L HA 0.565 4.905 4.340 0.001 0.000 0.287 20 L C -0.110 176.800 176.870 0.067 0.000 1.022 20 L CA -0.165 54.729 54.840 0.089 0.000 0.814 20 L CB 1.267 43.457 42.059 0.218 0.000 1.217 20 L HN 0.645 nan 8.230 nan 0.000 0.420 21 K N 4.564 124.997 120.400 0.054 0.000 2.262 21 K HA 0.486 4.806 4.320 0.001 0.000 0.282 21 K C -0.395 176.232 176.600 0.046 0.000 1.066 21 K CA -0.363 55.942 56.287 0.029 0.000 0.901 21 K CB 0.737 33.246 32.500 0.015 0.000 1.089 21 K HN 0.606 nan 8.250 nan 0.000 0.476 22 V N 0.974 120.880 119.914 -0.013 0.000 2.778 22 V HA 0.217 4.337 4.120 0.001 0.000 0.356 22 V C 0.030 175.935 176.094 -0.314 0.000 1.283 22 V CA -0.570 61.591 62.300 -0.232 0.000 1.247 22 V CB 0.539 32.084 31.823 -0.463 0.000 1.408 22 V HN 0.665 nan 8.190 nan 0.000 0.620 23 D N 1.963 122.305 120.400 -0.096 0.000 2.350 23 D HA -0.096 4.544 4.640 0.001 0.000 0.216 23 D C 2.291 178.594 176.300 0.005 0.000 0.968 23 D CA 1.763 55.753 54.000 -0.017 0.000 0.894 23 D CB 0.324 41.157 40.800 0.055 0.000 0.909 23 D HN 0.759 nan 8.370 nan 0.000 0.520 24 S N -0.381 115.323 115.700 0.007 0.000 2.496 24 S HA -0.052 4.418 4.470 0.001 0.000 0.224 24 S C 1.421 176.128 174.600 0.178 0.000 0.996 24 S CA 0.151 58.416 58.200 0.107 0.000 0.927 24 S CB -0.367 62.941 63.200 0.180 0.000 0.774 24 S HN 0.416 nan 8.310 nan 0.000 0.524 25 F N -2.038 117.940 119.950 0.048 0.000 2.912 25 F HA 0.586 5.114 4.527 0.000 0.000 0.357 25 F C 0.985 176.806 175.800 0.035 0.000 1.003 25 F CA -0.718 57.300 58.000 0.031 0.000 1.132 25 F CB 0.224 39.238 39.000 0.023 0.000 1.055 25 F HN 0.174 nan 8.300 nan 0.000 0.572 26 L N 0.481 121.477 121.223 -0.379 0.000 2.663 26 L HA 0.499 4.840 4.340 0.001 0.000 0.218 26 L C 0.831 177.654 176.870 -0.079 0.000 1.043 26 L CA 0.949 55.666 54.840 -0.205 0.000 0.876 26 L CB -0.045 41.804 42.059 -0.349 0.000 1.263 26 L HN 0.013 nan 8.230 nan 0.000 0.486 27 N N -1.780 116.875 118.700 -0.074 0.000 2.184 27 N HA 0.078 4.819 4.740 0.001 0.000 0.206 27 N C 0.428 175.995 175.510 0.096 0.000 1.151 27 N CA 0.401 53.463 53.050 0.019 0.000 0.878 27 N CB 0.721 39.224 38.487 0.027 0.000 1.014 27 N HN 0.450 nan 8.380 nan 0.000 0.512 28 H N -0.366 118.678 119.070 -0.043 0.000 1.764 28 H HA 0.222 4.778 4.556 0.001 0.000 0.140 28 H C -0.303 175.016 175.328 -0.015 0.000 1.105 28 H CA 0.206 56.239 56.048 -0.026 0.000 1.101 28 H CB 0.360 30.108 29.762 -0.023 0.000 0.739 28 H HN -0.042 nan 8.280 nan 0.000 0.284 29 Q N 1.359 121.108 119.800 -0.086 0.000 2.259 29 Q HA 0.500 4.840 4.340 0.001 0.000 0.249 29 Q C -0.899 175.094 176.000 -0.012 0.000 0.914 29 Q CA -0.458 55.288 55.803 -0.095 0.000 0.904 29 Q CB 0.856 29.562 28.738 -0.053 0.000 1.213 29 Q HN 0.445 nan 8.270 nan 0.000 0.428 30 I N 2.691 123.260 120.570 -0.002 0.000 2.433 30 I HA 0.190 4.360 4.170 0.001 0.000 0.292 30 I C -0.755 175.397 176.117 0.058 0.000 1.001 30 I CA -0.828 60.494 61.300 0.037 0.000 1.119 30 I CB 1.841 39.850 38.000 0.015 0.000 1.289 30 I HN 0.587 nan 8.210 nan 0.000 0.438 31 D N 8.420 128.884 120.400 0.106 0.000 2.411 31 D HA 0.250 4.890 4.640 0.001 0.000 0.225 31 D C -1.755 174.576 176.300 0.052 0.000 1.156 31 D CA -2.144 51.904 54.000 0.080 0.000 0.874 31 D CB 1.532 42.393 40.800 0.103 0.000 1.034 31 D HN 0.181 nan 8.370 nan 0.000 0.502 32 P HA -0.101 nan 4.420 nan 0.000 0.217 32 P C 1.554 178.862 177.300 0.012 0.000 1.150 32 P CA 0.186 63.298 63.100 0.019 0.000 0.832 32 P CB 0.374 32.079 31.700 0.009 0.000 0.787 33 L N -1.247 119.979 121.223 0.005 0.000 2.017 33 L HA -0.032 4.308 4.340 0.001 0.000 0.208 33 L C 1.269 178.131 176.870 -0.013 0.000 1.073 33 L CA 1.259 56.095 54.840 -0.007 0.000 0.745 33 L CB -1.277 40.774 42.059 -0.013 0.000 0.894 33 L HN -0.083 nan 8.230 nan 0.000 0.432 37 R N 0.811 121.290 120.500 -0.035 0.000 2.081 37 R HA 0.008 4.349 4.340 0.001 0.000 0.235 37 R C 2.174 178.410 176.300 -0.105 0.000 1.131 37 R CA 1.960 58.023 56.100 -0.063 0.000 0.960 37 R CB -0.192 30.065 30.300 -0.072 0.000 0.856 37 R HN 0.319 nan 8.270 nan 0.000 0.436 38 I N -0.061 120.437 120.570 -0.120 0.000 2.163 38 I HA -0.225 3.946 4.170 0.001 0.000 0.243 38 I C 2.546 178.528 176.117 -0.224 0.000 1.085 38 I CA 1.652 62.810 61.300 -0.238 0.000 1.347 38 I CB -0.684 37.226 38.000 -0.150 0.000 1.044 38 I HN 0.351 nan 8.210 nan 0.000 0.408 39 G N 0.268 109.062 108.800 -0.009 0.000 2.418 39 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 39 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 39 G C 1.227 176.179 174.900 0.087 0.000 1.158 39 G CA 0.994 46.166 45.100 0.119 0.000 0.771 39 G HN 0.288 nan 8.290 nan 0.000 0.545 40 D N 0.195 120.607 120.400 0.019 0.000 2.144 40 D HA -0.065 4.575 4.640 0.001 0.000 0.199 40 D C 2.312 178.617 176.300 0.008 0.000 0.984 40 D CA 1.237 55.248 54.000 0.018 0.000 0.834 40 D CB -0.124 40.672 40.800 -0.006 0.000 0.955 40 D HN 0.390 nan 8.370 nan 0.000 0.465 41 E N 0.005 120.164 120.200 -0.069 0.000 2.046 41 E HA -0.093 4.257 4.350 0.001 0.000 0.190 41 E C 1.933 178.537 176.600 0.007 0.000 0.982 41 E CA 0.912 57.251 56.400 -0.101 0.000 0.800 41 E CB -0.536 29.024 29.700 -0.233 0.000 0.756 41 E HN 0.333 nan 8.360 nan 0.000 0.449 42 F N 0.439 120.441 119.950 0.086 0.000 2.126 42 F HA -0.213 4.314 4.527 0.000 0.000 0.299 42 F C 2.389 178.324 175.800 0.227 0.000 1.096 42 F CA 0.689 58.794 58.000 0.174 0.000 1.255 42 F CB -0.377 38.692 39.000 0.116 0.000 0.997 42 F HN 0.167 nan 8.300 nan 0.000 0.479 43 A N -0.852 122.158 122.820 0.317 0.000 1.908 43 A HA -0.242 4.078 4.320 0.001 0.000 0.218 43 A C 2.252 179.946 177.584 0.183 0.000 1.181 43 A CA 2.032 54.203 52.037 0.223 0.000 0.627 43 A CB -1.179 17.903 19.000 0.137 0.000 0.818 43 A HN 0.338 nan 8.150 nan 0.000 0.445 44 S N -0.673 115.101 115.700 0.124 0.000 2.370 44 S HA -0.189 4.281 4.470 0.001 0.000 0.226 44 S C 2.163 176.789 174.600 0.043 0.000 1.033 44 S CA 1.546 59.785 58.200 0.065 0.000 1.011 44 S CB -0.324 62.891 63.200 0.025 0.000 0.852 44 S HN 0.629 nan 8.310 nan 0.000 0.457 45 R N -1.010 119.520 120.500 0.050 0.000 2.148 45 R HA 0.030 4.370 4.340 0.001 0.000 0.227 45 R C 0.856 176.962 176.300 -0.324 0.000 1.103 45 R CA 1.205 57.224 56.100 -0.135 0.000 0.983 45 R CB -0.218 29.989 30.300 -0.155 0.000 0.874 45 R HN 0.451 nan 8.270 nan 0.000 0.451 46 F N -0.645 119.349 119.950 0.072 0.000 2.668 46 F HA 0.332 4.860 4.527 0.001 0.000 0.301 46 F C 1.720 177.553 175.800 0.054 0.000 1.106 46 F CA -0.349 57.686 58.000 0.058 0.000 1.289 46 F CB 0.367 39.392 39.000 0.042 0.000 1.006 46 F HN -0.048 nan 8.300 nan 0.000 0.535 47 A N 0.350 123.263 122.820 0.153 0.000 1.940 47 A HA -0.212 4.108 4.320 0.001 0.000 0.219 47 A C 1.952 179.594 177.584 0.096 0.000 1.176 47 A CA 1.693 53.797 52.037 0.111 0.000 0.631 47 A CB -0.286 18.755 19.000 0.068 0.000 0.814 47 A HN 0.244 nan 8.150 nan 0.000 0.446 48 K N 0.043 120.493 120.400 0.083 0.000 2.372 48 K HA 0.148 4.468 4.320 0.001 0.000 0.200 48 K C 0.038 176.695 176.600 0.095 0.000 1.022 48 K CA 0.296 56.624 56.287 0.069 0.000 1.125 48 K CB 0.475 32.998 32.500 0.038 0.000 0.855 48 K HN 0.338 nan 8.250 nan 0.000 0.524 49 D N 0.199 120.691 120.400 0.154 0.000 2.340 49 D HA 0.084 4.725 4.640 0.001 0.000 0.217 49 D C 0.570 177.026 176.300 0.260 0.000 1.081 49 D CA 0.272 54.404 54.000 0.219 0.000 0.842 49 D CB 0.640 41.636 40.800 0.327 0.000 0.934 49 D HN 0.287 nan 8.370 nan 0.000 0.511 50 G N 1.942 110.850 108.800 0.179 0.000 2.273 50 G HA2 -0.269 3.692 3.960 0.001 0.000 0.280 50 G HA3 -0.269 3.692 3.960 0.001 0.000 0.280 50 G C 0.368 175.413 174.900 0.242 0.000 1.047 50 G CA -0.367 44.827 45.100 0.156 0.000 0.869 50 G HN 0.240 nan 8.290 nan 0.000 0.502 51 I N 1.157 121.847 120.570 0.201 0.000 2.683 51 I HA 0.110 4.280 4.170 0.001 0.000 0.286 51 I C 1.826 177.990 176.117 0.078 0.000 1.175 51 I CA 1.407 62.771 61.300 0.107 0.000 1.429 51 I CB 0.337 38.349 38.000 0.020 0.000 1.371 51 I HN 0.408 nan 8.210 nan 0.000 0.569 52 T N 2.427 117.019 114.554 0.064 0.000 2.990 52 T HA 0.220 4.570 4.350 0.001 0.000 0.250 52 T C 0.552 175.260 174.700 0.014 0.000 1.041 52 T CA -0.107 62.020 62.100 0.045 0.000 1.010 52 T CB 0.645 69.548 68.868 0.058 0.000 1.003 52 T HN 0.590 nan 8.240 nan 0.000 0.499 53 K N 0.318 120.709 120.400 -0.016 0.000 2.578 53 K HA 0.504 4.824 4.320 0.001 0.000 0.269 53 K C -1.995 174.557 176.600 -0.079 0.000 0.941 53 K CA -0.911 55.356 56.287 -0.034 0.000 0.847 53 K CB 1.679 34.167 32.500 -0.020 0.000 1.397 53 K HN -0.020 nan 8.250 nan 0.000 0.422 54 I N 3.348 123.874 120.570 -0.074 0.000 2.392 54 I HA 0.402 4.572 4.170 0.001 0.000 0.295 54 I C -0.317 175.749 176.117 -0.084 0.000 0.985 54 I CA -0.915 60.320 61.300 -0.108 0.000 1.221 54 I CB 1.431 39.376 38.000 -0.091 0.000 1.366 54 I HN 0.298 nan 8.210 nan 0.000 0.467 55 V N 5.162 125.009 119.914 -0.112 0.000 2.540 55 V HA 0.640 4.760 4.120 0.001 0.000 0.302 55 V C 0.152 176.198 176.094 -0.079 0.000 1.035 55 V CA -0.241 62.011 62.300 -0.079 0.000 0.873 55 V CB 2.137 33.908 31.823 -0.087 0.000 0.992 55 V HN 0.967 nan 8.190 nan 0.000 0.428 56 T N 4.127 118.669 114.554 -0.019 0.000 2.618 56 T HA 0.730 5.080 4.350 0.001 0.000 0.286 56 T C -1.609 173.119 174.700 0.047 0.000 1.027 56 T CA -0.439 61.657 62.100 -0.007 0.000 1.063 56 T CB 1.636 70.504 68.868 0.001 0.000 1.440 56 T HN 0.571 nan 8.240 nan 0.000 0.505 57 I N 1.381 121.983 120.570 0.054 0.000 2.686 57 I HA 0.465 4.636 4.170 0.001 0.000 0.295 57 I C -0.259 175.907 176.117 0.082 0.000 1.114 57 I CA -0.954 60.398 61.300 0.088 0.000 1.038 57 I CB 1.997 40.018 38.000 0.035 0.000 1.238 57 I HN 0.900 nan 8.210 nan 0.000 0.420 58 E N 4.751 125.030 120.200 0.132 0.000 2.418 58 E HA 0.113 4.463 4.350 0.001 0.000 0.261 58 E C -0.509 176.103 176.600 0.019 0.000 1.070 58 E CA -0.326 56.084 56.400 0.016 0.000 0.931 58 E CB 1.065 30.806 29.700 0.068 0.000 0.954 58 E HN 0.563 nan 8.360 nan 0.000 0.439 59 S N 1.632 117.327 115.700 -0.007 0.000 2.545 59 S HA -0.029 4.442 4.470 0.001 0.000 0.232 59 S C 1.761 176.328 174.600 -0.055 0.000 1.070 59 S CA 0.155 58.318 58.200 -0.061 0.000 0.923 59 S CB 0.235 63.415 63.200 -0.034 0.000 0.806 59 S HN 0.510 nan 8.310 nan 0.000 0.506 60 S N 1.529 117.225 115.700 -0.007 0.000 2.423 60 S HA -0.012 4.458 4.470 0.001 0.000 0.231 60 S C 2.031 176.637 174.600 0.010 0.000 1.014 60 S CA 1.019 59.227 58.200 0.013 0.000 0.965 60 S CB -0.516 62.716 63.200 0.054 0.000 0.785 60 S HN 0.638 nan 8.310 nan 0.000 0.495 61 G N 1.319 110.121 108.800 0.003 0.000 2.471 61 G HA2 -0.074 3.886 3.960 0.001 0.000 0.219 61 G HA3 -0.074 3.886 3.960 0.001 0.000 0.219 61 G C 1.260 176.151 174.900 -0.016 0.000 1.125 61 G CA 0.255 45.355 45.100 0.000 0.000 0.775 61 G HN 0.475 nan 8.290 nan 0.000 0.548 62 I N 1.263 121.798 120.570 -0.058 0.000 2.142 62 I HA -0.211 3.959 4.170 0.001 0.000 0.240 62 I C 3.291 179.383 176.117 -0.042 0.000 1.078 62 I CA 1.093 62.338 61.300 -0.091 0.000 1.343 62 I CB -0.236 37.622 38.000 -0.237 0.000 1.046 62 I HN 0.245 nan 8.210 nan 0.000 0.405 63 A N 1.439 124.242 122.820 -0.029 0.000 1.865 63 A HA -0.133 4.187 4.320 0.001 0.000 0.217 63 A C 0.187 177.792 177.584 0.034 0.000 1.191 63 A CA 1.920 53.957 52.037 -0.000 0.000 0.623 63 A CB -2.089 16.914 19.000 0.005 0.000 0.826 63 A HN 0.320 nan 8.150 nan 0.000 0.444 64 P HA -0.082 nan 4.420 nan 0.000 0.218 64 P C 1.586 178.955 177.300 0.115 0.000 1.149 64 P CA 1.804 64.977 63.100 0.122 0.000 0.817 64 P CB -0.186 31.624 31.700 0.183 0.000 0.785 65 A N 0.411 123.260 122.820 0.048 0.000 1.877 65 A HA -0.070 4.250 4.320 0.001 0.000 0.216 65 A C 1.667 179.265 177.584 0.024 0.000 1.186 65 A CA 1.142 53.184 52.037 0.009 0.000 0.620 65 A CB -1.427 17.566 19.000 -0.013 0.000 0.822 65 A HN 0.183 nan 8.150 nan 0.000 0.443 69 G N 1.850 110.670 108.800 0.034 0.000 2.440 69 G HA2 -0.119 3.841 3.960 0.001 0.000 0.218 69 G HA3 -0.119 3.841 3.960 0.001 0.000 0.218 69 G C 1.485 176.401 174.900 0.027 0.000 1.154 69 G CA 1.376 46.488 45.100 0.020 0.000 0.767 69 G HN 0.376 nan 8.290 nan 0.000 0.552 70 L N 0.568 121.809 121.223 0.030 0.000 2.012 70 L HA 0.009 4.349 4.340 0.001 0.000 0.210 70 L C 2.627 179.516 176.870 0.032 0.000 1.073 70 L CA 2.416 57.273 54.840 0.028 0.000 0.748 70 L CB -0.455 41.620 42.059 0.026 0.000 0.891 70 L HN 0.182 nan 8.230 nan 0.000 0.431 71 K N -0.595 119.830 120.400 0.041 0.000 2.062 71 K HA -0.042 4.279 4.320 0.001 0.000 0.205 71 K C 1.976 178.604 176.600 0.047 0.000 1.051 71 K CA 1.558 57.871 56.287 0.044 0.000 0.941 71 K CB -0.395 32.138 32.500 0.055 0.000 0.719 71 K HN 0.404 nan 8.250 nan 0.000 0.440 72 L N -0.975 120.279 121.223 0.052 0.000 2.313 72 L HA 0.107 4.447 4.340 0.001 0.000 0.214 72 L C 0.925 177.818 176.870 0.039 0.000 1.119 72 L CA 0.647 55.518 54.840 0.052 0.000 0.809 72 L CB -0.287 41.804 42.059 0.054 0.000 0.933 72 L HN 0.558 nan 8.230 nan 0.000 0.449 73 G N 0.958 109.777 108.800 0.031 0.000 2.204 73 G HA2 -0.195 3.765 3.960 0.001 0.000 0.244 73 G HA3 -0.195 3.765 3.960 0.001 0.000 0.244 73 G C -0.055 174.858 174.900 0.022 0.000 1.062 73 G CA 0.194 45.309 45.100 0.025 0.000 0.798 73 G HN 0.291 nan 8.290 nan 0.000 0.496 74 V N -3.545 116.380 119.914 0.018 0.000 3.001 74 V HA 0.977 5.097 4.120 0.001 0.000 0.314 74 V C -2.248 173.850 176.094 0.006 0.000 1.099 74 V CA -2.710 59.597 62.300 0.012 0.000 0.989 74 V CB 2.045 33.873 31.823 0.008 0.000 1.040 74 V HN 0.082 nan 8.190 nan 0.000 0.434 75 P HA 0.474 nan 4.420 nan 0.000 0.274 75 P C -1.001 176.294 177.300 -0.009 0.000 1.237 75 P CA -0.289 62.809 63.100 -0.004 0.000 0.793 75 P CB 0.930 32.626 31.700 -0.007 0.000 0.977 76 V N 1.964 121.876 119.914 -0.003 0.000 2.487 76 V HA 0.286 4.406 4.120 0.001 0.000 0.298 76 V C -0.189 175.914 176.094 0.014 0.000 1.028 76 V CA -0.633 61.672 62.300 0.009 0.000 0.860 76 V CB 2.082 33.926 31.823 0.034 0.000 0.991 76 V HN 0.206 nan 8.190 nan 0.000 0.427 77 V N 5.827 125.739 119.914 -0.004 0.000 2.398 77 V HA 0.512 4.633 4.120 0.001 0.000 0.286 77 V C -0.391 175.721 176.094 0.031 0.000 1.026 77 V CA -0.588 61.685 62.300 -0.046 0.000 0.868 77 V CB 1.297 33.080 31.823 -0.066 0.000 0.982 77 V HN 0.768 nan 8.190 nan 0.000 0.443 78 F N 3.063 122.984 119.950 -0.047 0.000 2.415 78 F HA 0.904 5.431 4.527 0.000 0.000 0.348 78 F C 0.424 176.210 175.800 -0.023 0.000 1.119 78 F CA -1.014 56.964 58.000 -0.035 0.000 1.069 78 F CB 0.721 39.704 39.000 -0.028 0.000 1.124 78 F HN 0.560 nan 8.300 nan 0.000 0.472 79 A N 5.099 127.965 122.820 0.077 0.000 2.445 79 A HA 0.500 4.820 4.320 0.001 0.000 0.242 79 A C 0.178 177.824 177.584 0.103 0.000 1.075 79 A CA -0.589 51.461 52.037 0.021 0.000 0.777 79 A CB 0.288 19.297 19.000 0.014 0.000 1.013 79 A HN 0.951 nan 8.150 nan 0.000 0.493 80 R N 0.617 121.141 120.500 0.041 0.000 2.604 80 R HA 0.375 4.715 4.340 0.001 0.000 0.287 80 R C 0.111 176.419 176.300 0.013 0.000 0.970 80 R CA -0.620 55.531 56.100 0.085 0.000 0.946 80 R CB 1.664 32.006 30.300 0.070 0.000 1.127 80 R HN 0.797 nan 8.270 nan 0.000 0.473 81 K N 0.498 120.886 120.400 -0.020 0.000 2.334 81 K HA 0.142 4.462 4.320 0.001 0.000 0.195 81 K C 0.214 176.559 176.600 -0.425 0.000 1.045 81 K CA 0.525 56.679 56.287 -0.221 0.000 1.004 81 K CB 0.460 32.781 32.500 -0.298 0.000 0.837 81 K HN 0.467 nan 8.250 nan 0.000 0.510 82 H N 0.842 119.933 119.070 0.036 0.000 2.797 82 H HA 0.127 4.683 4.556 0.000 0.000 0.372 82 H C -0.549 174.795 175.328 0.027 0.000 1.168 82 H CA -1.163 54.901 56.048 0.027 0.000 1.163 82 H CB 1.348 31.126 29.762 0.026 0.000 1.778 82 H HN -0.094 nan 8.280 nan 0.000 0.551 83 K N 1.396 121.887 120.400 0.151 0.000 2.530 83 K HA 0.033 4.353 4.320 0.001 0.000 0.280 83 K C -0.187 176.466 176.600 0.088 0.000 1.004 83 K CA 0.150 56.489 56.287 0.088 0.000 1.071 83 K CB 0.220 32.760 32.500 0.066 0.000 0.876 83 K HN 0.700 nan 8.250 nan 0.000 0.487 84 S N 2.149 117.887 115.700 0.063 0.000 2.704 84 S HA 0.316 4.786 4.470 0.001 0.000 0.296 84 S C 0.685 175.308 174.600 0.039 0.000 1.138 84 S CA -0.804 57.431 58.200 0.059 0.000 0.875 84 S CB 1.090 64.334 63.200 0.073 0.000 1.151 84 S HN 0.517 nan 8.310 nan 0.000 0.500 85 L N 1.214 122.459 121.223 0.036 0.000 2.046 85 L HA 0.047 4.387 4.340 0.001 0.000 0.208 85 L C 2.204 179.087 176.870 0.021 0.000 1.077 85 L CA 2.793 57.649 54.840 0.027 0.000 0.747 85 L CB -0.809 41.266 42.059 0.026 0.000 0.896 85 L HN 1.067 nan 8.230 nan 0.000 0.432 86 T N -3.824 110.743 114.554 0.022 0.000 3.044 86 T HA 0.210 4.560 4.350 0.001 0.000 0.260 86 T C 0.455 175.163 174.700 0.013 0.000 1.019 86 T CA -0.290 61.820 62.100 0.017 0.000 0.921 86 T CB -0.157 68.723 68.868 0.020 0.000 1.053 86 T HN 0.029 nan 8.240 nan 0.000 0.533 87 L N 4.134 125.362 121.223 0.009 0.000 2.375 87 L HA 0.485 4.825 4.340 0.001 0.000 0.276 87 L C 0.918 177.787 176.870 -0.001 0.000 1.162 87 L CA 0.406 55.246 54.840 -0.000 0.000 0.991 87 L CB -0.010 42.042 42.059 -0.012 0.000 1.315 87 L HN 0.398 nan 8.230 nan 0.000 0.431 88 T N -1.459 113.092 114.554 -0.004 0.000 2.969 88 T HA 0.336 4.687 4.350 0.001 0.000 0.258 88 T C 0.024 174.715 174.700 -0.014 0.000 0.962 88 T CA 0.213 62.309 62.100 -0.006 0.000 0.903 88 T CB 0.102 68.969 68.868 -0.002 0.000 1.177 88 T HN 0.507 nan 8.240 nan 0.000 0.511 89 D N -0.006 120.379 120.400 -0.024 0.000 2.579 89 D HA 0.368 5.008 4.640 0.001 0.000 0.257 89 D C -0.466 175.803 176.300 -0.050 0.000 1.176 89 D CA -0.833 53.147 54.000 -0.033 0.000 0.914 89 D CB 0.190 40.970 40.800 -0.034 0.000 1.431 89 D HN -0.120 nan 8.370 nan 0.000 0.454 90 N N -0.892 117.778 118.700 -0.050 0.000 2.708 90 N HA -0.166 4.574 4.740 0.001 0.000 0.249 90 N C -0.808 174.670 175.510 -0.055 0.000 1.097 90 N CA 0.215 53.229 53.050 -0.060 0.000 0.710 90 N CB -0.985 37.448 38.487 -0.090 0.000 1.032 90 N HN 0.379 nan 8.380 nan 0.000 0.551 91 L N 1.053 122.252 121.223 -0.040 0.000 2.477 91 L HA 0.186 4.526 4.340 0.001 0.000 0.272 91 L C 0.676 177.529 176.870 -0.029 0.000 1.157 91 L CA 0.747 55.568 54.840 -0.033 0.000 0.889 91 L CB 0.433 42.477 42.059 -0.024 0.000 1.158 91 L HN 0.103 nan 8.230 nan 0.000 0.473 92 L N 3.816 125.021 121.223 -0.029 0.000 2.287 92 L HA 0.606 4.946 4.340 0.001 0.000 0.287 92 L C 0.228 177.085 176.870 -0.020 0.000 1.022 92 L CA -0.523 54.303 54.840 -0.023 0.000 0.814 92 L CB 1.550 43.595 42.059 -0.024 0.000 1.217 92 L HN 0.671 nan 8.230 nan 0.000 0.420 93 T N 0.152 114.696 114.554 -0.016 0.000 2.908 93 T HA 0.899 5.249 4.350 0.001 0.000 0.290 93 T C -0.562 174.132 174.700 -0.010 0.000 1.034 93 T CA -0.780 61.311 62.100 -0.015 0.000 1.010 93 T CB 2.436 71.296 68.868 -0.014 0.000 1.068 93 T HN 0.672 nan 8.240 nan 0.000 0.481 94 A N 1.449 124.263 122.820 -0.010 0.000 2.475 94 A HA 0.768 5.088 4.320 0.001 0.000 0.301 94 A C -0.219 177.363 177.584 -0.003 0.000 1.059 94 A CA -0.967 51.069 52.037 -0.003 0.000 0.710 94 A CB 1.598 20.597 19.000 -0.001 0.000 1.288 94 A HN 0.877 nan 8.150 nan 0.000 0.408 95 S N 0.325 116.031 115.700 0.010 0.000 2.513 95 S HA 0.547 5.017 4.470 0.001 0.000 0.276 95 S C -0.381 174.234 174.600 0.024 0.000 1.254 95 S CA -0.472 57.739 58.200 0.019 0.000 1.053 95 S CB 1.139 64.359 63.200 0.034 0.000 0.958 95 S HN 0.671 nan 8.310 nan 0.000 0.491 96 V N 4.354 124.272 119.914 0.007 0.000 2.483 96 V HA 0.381 4.501 4.120 0.001 0.000 0.297 96 V C -0.973 175.109 176.094 -0.020 0.000 1.027 96 V CA -0.927 61.349 62.300 -0.040 0.000 0.855 96 V CB 0.813 32.601 31.823 -0.059 0.000 0.995 96 V HN 0.875 nan 8.190 nan 0.000 0.424 97 Y N 2.448 122.678 120.300 -0.116 0.000 2.342 97 Y HA 0.795 5.345 4.550 0.001 0.000 0.334 97 Y C 0.275 176.030 175.900 -0.243 0.000 1.067 97 Y CA -0.857 57.127 58.100 -0.194 0.000 1.128 97 Y CB 1.613 39.915 38.460 -0.263 0.000 1.200 97 Y HN 0.502 nan 8.280 nan 0.000 0.464 98 S N 4.367 120.029 115.700 -0.063 0.000 2.508 98 S HA 0.527 4.998 4.470 0.001 0.000 0.284 98 S C -0.619 173.961 174.600 -0.034 0.000 1.192 98 S CA -0.634 57.539 58.200 -0.045 0.000 1.070 98 S CB -0.096 63.109 63.200 0.009 0.000 1.004 98 S HN 0.541 nan 8.310 nan 0.000 0.493 104 E N 1.776 121.978 120.200 0.004 0.000 2.207 104 E HA 0.648 4.999 4.350 0.001 0.000 0.270 104 E C -0.936 175.666 176.600 0.002 0.000 0.927 104 E CA -0.398 56.017 56.400 0.024 0.000 0.799 104 E CB 1.545 31.258 29.700 0.022 0.000 1.172 104 E HN 0.402 nan 8.360 nan 0.000 0.404 105 S N 2.470 118.167 115.700 -0.006 0.000 2.627 105 S HA 0.468 4.939 4.470 0.001 0.000 0.283 105 S C -0.953 173.626 174.600 -0.035 0.000 1.127 105 S CA -1.025 57.157 58.200 -0.031 0.000 0.863 105 S CB 1.878 65.044 63.200 -0.056 0.000 1.121 105 S HN 0.437 nan 8.310 nan 0.000 0.479 106 Q N 0.796 120.567 119.800 -0.050 0.000 2.282 106 Q HA 0.723 5.063 4.340 0.001 0.000 0.260 106 Q C -0.683 175.281 176.000 -0.061 0.000 0.964 106 Q CA -0.734 55.044 55.803 -0.042 0.000 0.880 106 Q CB 1.306 30.025 28.738 -0.031 0.000 1.286 106 Q HN 0.806 nan 8.270 nan 0.000 0.445 107 I N -0.544 119.999 120.570 -0.044 0.000 2.693 107 I HA 1.023 5.194 4.170 0.001 0.000 0.303 107 I C -1.094 175.006 176.117 -0.029 0.000 1.025 107 I CA -1.151 60.124 61.300 -0.042 0.000 1.086 107 I CB 2.276 40.255 38.000 -0.035 0.000 1.268 107 I HN 0.590 nan 8.210 nan 0.000 0.440 108 A N 4.518 127.322 122.820 -0.027 0.000 2.515 108 A HA 0.843 5.164 4.320 0.001 0.000 0.298 108 A C -1.360 176.204 177.584 -0.034 0.000 1.059 108 A CA -0.580 51.441 52.037 -0.026 0.000 0.698 108 A CB 1.982 20.968 19.000 -0.023 0.000 1.289 108 A HN 0.601 nan 8.150 nan 0.000 0.404 109 V N 0.623 120.517 119.914 -0.033 0.000 2.841 109 V HA 0.578 4.698 4.120 0.001 0.000 0.310 109 V C 0.413 176.491 176.094 -0.028 0.000 1.090 109 V CA -0.665 61.613 62.300 -0.036 0.000 0.930 109 V CB 2.125 33.930 31.823 -0.031 0.000 1.014 109 V HN 0.989 nan 8.190 nan 0.000 0.425 110 S N 2.423 118.117 115.700 -0.010 0.000 2.481 110 S HA 0.307 4.777 4.470 0.001 0.000 0.276 110 S C 1.423 175.958 174.600 -0.108 0.000 1.247 110 S CA 0.239 58.403 58.200 -0.062 0.000 1.053 110 S CB 0.950 64.095 63.200 -0.091 0.000 0.925 110 S HN 1.112 nan 8.310 nan 0.000 0.491 111 G N 3.618 112.353 108.800 -0.107 0.000 2.535 111 G HA2 -0.132 3.828 3.960 0.001 0.000 0.218 111 G HA3 -0.132 3.828 3.960 0.001 0.000 0.218 111 G C 1.192 175.999 174.900 -0.156 0.000 1.122 111 G CA 0.990 46.031 45.100 -0.099 0.000 0.769 111 G HN 0.737 nan 8.290 nan 0.000 0.549 112 T N 0.525 114.903 114.554 -0.293 0.000 2.881 112 T HA -0.087 4.263 4.350 0.001 0.000 0.270 112 T C 1.606 176.070 174.700 -0.394 0.000 1.068 112 T CA 1.016 62.879 62.100 -0.395 0.000 1.131 112 T CB -0.233 68.302 68.868 -0.554 0.000 0.871 112 T HN 0.489 nan 8.240 nan 0.000 0.479 113 H N -0.268 118.776 119.070 -0.043 0.000 2.520 113 H HA 0.480 5.036 4.556 0.000 0.000 0.284 113 H C 0.017 175.321 175.328 -0.039 0.000 1.037 113 H CA -0.008 56.013 56.048 -0.045 0.000 1.168 113 H CB 0.283 30.006 29.762 -0.065 0.000 1.497 113 H HN 0.280 nan 8.280 nan 0.000 0.547 114 L N 1.344 122.578 121.223 0.018 0.000 2.476 114 L HA 0.275 4.615 4.340 0.001 0.000 0.269 114 L C -0.266 176.600 176.870 -0.007 0.000 0.965 114 L CA -0.541 54.304 54.840 0.008 0.000 0.845 114 L CB 2.257 44.315 42.059 -0.001 0.000 1.259 114 L HN 0.072 nan 8.230 nan 0.000 0.403 115 S N -0.681 115.021 115.700 0.003 0.000 2.709 115 S HA 0.365 4.835 4.470 0.001 0.000 0.302 115 S C 0.294 174.901 174.600 0.011 0.000 1.127 115 S CA -0.547 57.654 58.200 0.002 0.000 0.905 115 S CB 1.783 64.984 63.200 0.002 0.000 1.151 115 S HN 0.704 nan 8.310 nan 0.000 0.510 116 D N 0.000 120.407 120.400 0.011 0.000 2.378 116 D HA -0.080 4.560 4.640 0.001 0.000 0.222 116 D C 1.143 177.458 176.300 0.025 0.000 0.980 116 D CA 0.669 54.681 54.000 0.019 0.000 0.907 116 D CB -0.219 40.590 40.800 0.014 0.000 0.899 116 D HN 0.433 nan 8.370 nan 0.000 0.527 117 Q N 0.279 120.092 119.800 0.022 0.000 2.451 117 Q HA 0.061 4.401 4.340 0.001 0.000 0.206 117 Q C -0.119 175.906 176.000 0.042 0.000 0.947 117 Q CA 0.420 56.238 55.803 0.025 0.000 0.937 117 Q CB 0.151 28.900 28.738 0.019 0.000 1.025 117 Q HN 0.460 nan 8.270 nan 0.000 0.511 118 D N 0.468 120.897 120.400 0.048 0.000 2.255 118 D HA 0.118 4.758 4.640 0.001 0.000 0.249 118 D C -0.546 175.827 176.300 0.121 0.000 1.078 118 D CA -0.055 53.984 54.000 0.064 0.000 0.896 118 D CB 0.845 41.665 40.800 0.033 0.000 1.194 118 D HN -0.005 nan 8.370 nan 0.000 0.429 119 H N 1.232 120.302 119.070 -0.001 0.000 2.762 119 H HA 0.396 4.952 4.556 0.000 0.000 0.310 119 H C -1.280 174.035 175.328 -0.023 0.000 1.004 119 H CA -0.530 55.519 56.048 0.002 0.000 1.267 119 H CB 0.400 30.172 29.762 0.017 0.000 1.437 119 H HN -0.050 nan 8.280 nan 0.000 0.498 120 V N 6.188 125.963 119.914 -0.232 0.000 2.472 120 V HA 0.189 4.309 4.120 0.001 0.000 0.290 120 V C -0.369 175.516 176.094 -0.349 0.000 1.037 120 V CA -0.917 61.247 62.300 -0.225 0.000 0.908 120 V CB 1.439 33.172 31.823 -0.150 0.000 0.985 120 V HN 0.605 nan 8.190 nan 0.000 0.454 121 L N 6.782 127.796 121.223 -0.349 0.000 2.265 121 L HA 0.575 4.915 4.340 0.001 0.000 0.289 121 L C -0.336 176.299 176.870 -0.391 0.000 1.033 121 L CA 0.258 54.804 54.840 -0.490 0.000 0.814 121 L CB 0.763 42.449 42.059 -0.622 0.000 1.203 121 L HN 0.508 nan 8.230 nan 0.000 0.423 122 I N 6.063 126.401 120.570 -0.385 0.000 2.395 122 I HA 0.295 4.465 4.170 0.001 0.000 0.289 122 I C -0.331 175.568 176.117 -0.364 0.000 1.023 122 I CA -0.207 60.908 61.300 -0.309 0.000 1.350 122 I CB 0.890 38.726 38.000 -0.274 0.000 1.409 122 I HN 0.428 nan 8.210 nan 0.000 0.507 123 I N 5.417 125.806 120.570 -0.302 0.000 2.498 123 I HA 0.472 4.642 4.170 0.001 0.000 0.290 123 I C -0.629 175.372 176.117 -0.192 0.000 1.032 123 I CA -0.296 60.796 61.300 -0.347 0.000 1.073 123 I CB 1.715 39.511 38.000 -0.340 0.000 1.251 123 I HN 0.501 nan 8.210 nan 0.000 0.426 124 D N 2.937 123.242 120.400 -0.158 0.000 2.602 124 D HA 0.203 4.844 4.640 0.001 0.000 0.236 124 D C 0.326 176.622 176.300 -0.007 0.000 1.209 124 D CA -0.242 53.723 54.000 -0.058 0.000 0.831 124 D CB 2.454 43.224 40.800 -0.051 0.000 1.478 124 D HN 0.555 nan 8.370 nan 0.000 0.438 125 D N 0.366 120.785 120.400 0.031 0.000 2.091 125 D HA -0.063 4.577 4.640 0.001 0.000 0.199 125 D C 0.378 176.624 176.300 -0.090 0.000 0.980 125 D CA 0.946 54.954 54.000 0.013 0.000 0.831 125 D CB -0.091 40.753 40.800 0.073 0.000 0.987 125 D HN 0.201 nan 8.370 nan 0.000 0.460 126 F N -0.385 119.568 119.950 0.004 0.000 2.508 126 F HA 0.456 4.984 4.527 0.000 0.000 0.325 126 F C -0.451 175.332 175.800 -0.027 0.000 1.090 126 F CA -1.257 56.740 58.000 -0.005 0.000 0.945 126 F CB 2.151 41.140 39.000 -0.019 0.000 1.156 126 F HN -0.160 nan 8.300 nan 0.000 0.463 127 L N 3.505 124.822 121.223 0.157 0.000 2.316 127 L HA 0.783 5.123 4.340 0.001 0.000 0.280 127 L C -0.501 176.394 176.870 0.042 0.000 1.006 127 L CA 0.033 54.911 54.840 0.063 0.000 0.836 127 L CB 0.558 42.620 42.059 0.005 0.000 1.221 127 L HN 0.724 nan 8.230 nan 0.000 0.418 128 A N 3.894 126.714 122.820 -0.001 0.000 2.385 128 A HA 0.385 4.705 4.320 0.001 0.000 0.209 128 A C 1.045 178.564 177.584 -0.108 0.000 2.123 128 A CA 0.050 52.035 52.037 -0.087 0.000 1.674 128 A CB 0.056 19.005 19.000 -0.085 0.000 1.212 128 A HN 0.621 nan 8.150 nan 0.000 0.422 129 N N -0.036 118.612 118.700 -0.086 0.000 2.457 129 N HA 0.117 4.857 4.740 0.001 0.000 0.180 129 N C 1.108 176.629 175.510 0.019 0.000 1.050 129 N CA 1.387 54.389 53.050 -0.080 0.000 0.906 129 N CB 0.417 38.828 38.487 -0.126 0.000 0.968 129 N HN 1.066 nan 8.380 nan 0.000 0.445 130 G N 0.596 109.400 108.800 0.006 0.000 2.157 130 G HA2 -0.273 3.687 3.960 0.001 0.000 0.248 130 G HA3 -0.273 3.687 3.960 0.001 0.000 0.248 130 G C 0.991 175.910 174.900 0.032 0.000 0.979 130 G CA 0.318 45.406 45.100 -0.019 0.000 0.650 130 G HN 0.220 nan 8.290 nan 0.000 0.529 131 Q N 0.071 119.899 119.800 0.047 0.000 2.079 131 Q HA 0.100 4.440 4.340 0.001 0.000 0.200 131 Q C 2.993 178.985 176.000 -0.013 0.000 0.974 131 Q CA 2.158 57.957 55.803 -0.006 0.000 0.840 131 Q CB -0.751 27.838 28.738 -0.248 0.000 0.898 131 Q HN 1.004 nan 8.270 nan 0.000 0.430 132 A N 1.023 123.822 122.820 -0.035 0.000 1.933 132 A HA -0.049 4.271 4.320 0.001 0.000 0.218 132 A C 2.328 179.881 177.584 -0.051 0.000 1.175 132 A CA 1.843 53.858 52.037 -0.038 0.000 0.628 132 A CB -0.659 18.322 19.000 -0.032 0.000 0.814 132 A HN 0.350 nan 8.150 nan 0.000 0.444 133 A N -1.015 121.752 122.820 -0.088 0.000 1.877 133 A HA -0.206 4.114 4.320 0.001 0.000 0.216 133 A C 2.057 179.540 177.584 -0.170 0.000 1.186 133 A CA 1.630 53.571 52.037 -0.161 0.000 0.620 133 A CB -0.977 17.889 19.000 -0.224 0.000 0.822 133 A HN 0.637 nan 8.150 nan 0.000 0.443 134 H N -0.539 118.489 119.070 -0.071 0.000 2.387 134 H HA -0.134 4.423 4.556 0.000 0.000 0.299 134 H C 2.453 177.749 175.328 -0.053 0.000 1.099 134 H CA 1.437 57.454 56.048 -0.052 0.000 1.315 134 H CB -0.735 29.015 29.762 -0.020 0.000 1.380 134 H HN 0.510 nan 8.280 nan 0.000 0.513 135 G N 0.641 109.480 108.800 0.065 0.000 2.421 135 G HA2 -0.174 3.786 3.960 0.001 0.000 0.216 135 G HA3 -0.174 3.786 3.960 0.001 0.000 0.216 135 G C 1.992 176.883 174.900 -0.016 0.000 1.171 135 G CA 0.526 45.636 45.100 0.017 0.000 0.775 135 G HN 0.275 nan 8.290 nan 0.000 0.543 136 L N 0.174 121.369 121.223 -0.047 0.000 2.046 136 L HA -0.077 4.263 4.340 0.001 0.000 0.208 136 L C 3.003 179.817 176.870 -0.094 0.000 1.077 136 L CA 0.367 55.163 54.840 -0.073 0.000 0.747 136 L CB -0.502 41.499 42.059 -0.098 0.000 0.896 136 L HN 0.083 nan 8.230 nan 0.000 0.432 137 V N -0.749 119.092 119.914 -0.123 0.000 2.287 137 V HA -0.347 3.773 4.120 0.001 0.000 0.248 137 V C 2.747 178.816 176.094 -0.042 0.000 1.053 137 V CA 2.146 64.358 62.300 -0.147 0.000 1.027 137 V CB -0.454 31.236 31.823 -0.221 0.000 0.646 137 V HN 0.511 nan 8.190 nan 0.000 0.447 138 S N -0.461 115.240 115.700 0.001 0.000 2.359 138 S HA -0.213 4.257 4.470 0.001 0.000 0.224 138 S C 1.934 176.535 174.600 0.002 0.000 1.035 138 S CA 2.094 60.306 58.200 0.020 0.000 1.018 138 S CB -0.426 62.791 63.200 0.027 0.000 0.876 138 S HN 0.497 nan 8.310 nan 0.000 0.448 139 I N 0.907 121.469 120.570 -0.014 0.000 2.226 139 I HA -0.140 4.030 4.170 0.001 0.000 0.245 139 I C 2.317 178.422 176.117 -0.020 0.000 1.100 139 I CA 1.049 62.339 61.300 -0.018 0.000 1.374 139 I CB -0.310 37.675 38.000 -0.026 0.000 1.057 139 I HN 0.216 nan 8.210 nan 0.000 0.413 140 V N 0.695 120.590 119.914 -0.031 0.000 2.343 140 V HA -0.287 3.834 4.120 0.001 0.000 0.247 140 V C 2.383 178.475 176.094 -0.003 0.000 1.051 140 V CA 1.811 64.094 62.300 -0.029 0.000 1.036 140 V CB -0.647 31.141 31.823 -0.059 0.000 0.654 140 V HN 0.375 nan 8.190 nan 0.000 0.451 141 K N -0.337 120.068 120.400 0.009 0.000 2.057 141 K HA -0.228 4.092 4.320 0.001 0.000 0.207 141 K C 2.277 178.890 176.600 0.022 0.000 1.049 141 K CA 1.603 57.909 56.287 0.032 0.000 0.931 141 K CB -0.228 32.304 32.500 0.053 0.000 0.714 141 K HN 0.533 nan 8.250 nan 0.000 0.440 142 Q N -0.110 119.697 119.800 0.011 0.000 2.170 142 Q HA -0.118 4.222 4.340 0.001 0.000 0.203 142 Q C 1.953 177.953 176.000 0.001 0.000 0.976 142 Q CA 1.382 57.189 55.803 0.006 0.000 0.858 142 Q CB -0.093 28.645 28.738 -0.001 0.000 0.907 142 Q HN 0.336 nan 8.270 nan 0.000 0.433 143 A N -0.167 122.652 122.820 -0.001 0.000 2.206 143 A HA 0.195 4.515 4.320 0.001 0.000 0.211 143 A C 1.597 179.183 177.584 0.004 0.000 1.158 143 A CA 0.929 52.964 52.037 -0.004 0.000 0.761 143 A CB -0.362 18.633 19.000 -0.008 0.000 0.801 143 A HN 0.491 nan 8.150 nan 0.000 0.473 144 G N -2.176 106.632 108.800 0.012 0.000 2.159 144 G HA2 0.059 4.019 3.960 0.001 0.000 0.256 144 G HA3 0.059 4.019 3.960 0.001 0.000 0.256 144 G C 0.454 175.372 174.900 0.030 0.000 0.977 144 G CA 0.460 45.572 45.100 0.020 0.000 0.652 144 G HN 1.563 nan 8.290 nan 0.000 0.531 145 A N -0.030 122.807 122.820 0.030 0.000 2.287 145 A HA 0.836 5.157 4.320 0.001 0.000 0.273 145 A C 0.862 178.485 177.584 0.066 0.000 1.091 145 A CA 0.834 52.897 52.037 0.043 0.000 0.817 145 A CB 0.662 19.677 19.000 0.024 0.000 1.069 145 A HN 1.872 nan 8.150 nan 0.000 0.492 146 S N -0.100 115.667 115.700 0.111 0.000 2.651 146 S HA 0.725 5.196 4.470 0.001 0.000 0.291 146 S C -0.456 174.197 174.600 0.088 0.000 1.141 146 S CA -0.544 57.753 58.200 0.162 0.000 1.027 146 S CB 0.825 64.190 63.200 0.275 0.000 1.043 146 S HN 0.476 nan 8.310 nan 0.000 0.530 147 I N 1.821 122.439 120.570 0.080 0.000 2.339 147 I HA 0.413 4.583 4.170 0.001 0.000 0.290 147 I C 1.042 177.112 176.117 -0.079 0.000 0.994 147 I CA -0.772 60.496 61.300 -0.054 0.000 1.191 147 I CB 1.596 39.572 38.000 -0.040 0.000 1.343 147 I HN 0.923 nan 8.210 nan 0.000 0.458 148 A N 4.794 127.376 122.820 -0.396 0.000 1.970 148 A HA 0.564 4.884 4.320 0.001 0.000 0.216 148 A C 1.069 178.686 177.584 0.055 0.000 1.170 148 A CA 1.049 52.909 52.037 -0.295 0.000 0.645 148 A CB -0.122 18.551 19.000 -0.545 0.000 0.816 148 A HN 0.900 nan 8.150 nan 0.000 0.447 149 G N -1.970 106.778 108.800 -0.087 0.000 2.324 149 G HA2 0.414 4.375 3.960 0.001 0.000 0.293 149 G HA3 0.414 4.375 3.960 0.001 0.000 0.293 149 G C -1.591 173.184 174.900 -0.208 0.000 1.297 149 G CA -0.595 44.526 45.100 0.034 0.000 0.853 149 G HN 0.323 nan 8.290 nan 0.000 0.535 150 I N 0.911 121.429 120.570 -0.087 0.000 2.447 150 I HA 0.569 4.739 4.170 0.001 0.000 0.287 150 I C 0.550 176.581 176.117 -0.144 0.000 1.023 150 I CA -0.751 60.434 61.300 -0.190 0.000 1.083 150 I CB 2.165 40.070 38.000 -0.157 0.000 1.245 150 I HN 0.729 nan 8.210 nan 0.000 0.434 151 G N 7.367 115.939 108.800 -0.381 0.000 2.335 151 G HA2 0.702 4.662 3.960 0.001 0.000 0.316 151 G HA3 0.702 4.662 3.960 0.001 0.000 0.316 151 G C -0.706 173.932 174.900 -0.437 0.000 1.129 151 G CA -0.285 44.480 45.100 -0.560 0.000 0.899 151 G HN 0.332 nan 8.290 nan 0.000 0.448 152 I N 3.048 123.629 120.570 0.018 0.000 2.498 152 I HA 0.177 4.347 4.170 0.001 0.000 0.290 152 I C 1.105 177.417 176.117 0.324 0.000 1.032 152 I CA -0.619 60.746 61.300 0.108 0.000 1.073 152 I CB 1.829 39.858 38.000 0.049 0.000 1.251 152 I HN 0.261 nan 8.210 nan 0.000 0.426 153 V N 6.330 126.374 119.914 0.216 0.000 2.255 153 V HA 0.008 4.128 4.120 0.001 0.000 0.243 153 V C 0.854 176.934 176.094 -0.023 0.000 1.038 153 V CA 1.466 63.840 62.300 0.123 0.000 1.008 153 V CB 0.010 31.866 31.823 0.055 0.000 0.645 153 V HN 0.510 nan 8.190 nan 0.000 0.449 154 I N 0.501 120.948 120.570 -0.205 0.000 2.447 154 I HA 0.392 4.562 4.170 0.001 0.000 0.287 154 I C -0.413 175.605 176.117 -0.164 0.000 1.023 154 I CA -0.192 60.953 61.300 -0.258 0.000 1.083 154 I CB 1.991 39.620 38.000 -0.618 0.000 1.245 154 I HN 0.224 nan 8.210 nan 0.000 0.434 155 E N 6.928 127.123 120.200 -0.008 0.000 2.171 155 E HA 0.338 4.689 4.350 0.001 0.000 0.271 155 E C -0.992 175.626 176.600 0.030 0.000 0.916 155 E CA -0.823 55.593 56.400 0.026 0.000 0.774 155 E CB 1.396 31.116 29.700 0.034 0.000 1.128 155 E HN 0.443 nan 8.360 nan 0.000 0.403 156 K N 3.057 123.429 120.400 -0.046 0.000 2.231 156 K HA 0.179 4.499 4.320 0.001 0.000 0.275 156 K C 0.453 176.824 176.600 -0.382 0.000 1.105 156 K CA -0.166 55.953 56.287 -0.279 0.000 0.931 156 K CB 0.857 33.015 32.500 -0.569 0.000 1.296 156 K HN 0.417 nan 8.250 nan 0.000 0.446 157 S N 1.752 117.385 115.700 -0.111 0.000 2.474 157 S HA -0.120 4.350 4.470 0.001 0.000 0.235 157 S C 1.248 175.846 174.600 -0.003 0.000 0.997 157 S CA 0.824 59.013 58.200 -0.018 0.000 0.949 157 S CB -0.231 63.020 63.200 0.086 0.000 0.766 157 S HN 0.670 nan 8.310 nan 0.000 0.517 158 F N 1.017 120.976 119.950 0.016 0.000 2.780 158 F HA 0.375 4.903 4.527 0.001 0.000 0.299 158 F C 0.623 176.417 175.800 -0.010 0.000 1.146 158 F CA -0.588 57.413 58.000 0.002 0.000 1.428 158 F CB -0.474 38.523 39.000 -0.005 0.000 1.115 158 F HN 0.047 nan 8.300 nan 0.000 0.583 159 Q N 1.900 121.459 119.800 -0.402 0.000 2.215 159 Q HA 0.258 4.598 4.340 0.001 0.000 0.256 159 Q C -1.659 174.252 176.000 -0.149 0.000 0.972 159 Q CA -2.223 53.419 55.803 -0.269 0.000 0.889 159 Q CB 1.554 30.056 28.738 -0.394 0.000 1.281 159 Q HN -0.103 nan 8.270 nan 0.000 0.456 160 P HA -0.078 nan 4.420 nan 0.000 0.237 160 P C 0.880 178.171 177.300 -0.015 0.000 1.178 160 P CA 0.757 63.831 63.100 -0.044 0.000 0.766 160 P CB 0.177 31.853 31.700 -0.039 0.000 0.876 161 G N 1.424 110.198 108.800 -0.043 0.000 2.491 161 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 161 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 161 G C 1.872 176.759 174.900 -0.023 0.000 1.180 161 G CA 0.664 45.748 45.100 -0.026 0.000 0.774 161 G HN 0.245 nan 8.290 nan 0.000 0.562 162 R N 0.298 120.785 120.500 -0.023 0.000 2.080 162 R HA -0.115 4.225 4.340 0.001 0.000 0.236 162 R C 2.164 178.480 176.300 0.026 0.000 1.137 162 R CA 1.913 58.013 56.100 -0.001 0.000 0.943 162 R CB -0.458 29.846 30.300 0.005 0.000 0.846 162 R HN 0.211 nan 8.270 nan 0.000 0.431 163 D N 0.437 120.855 120.400 0.029 0.000 2.149 163 D HA -0.161 4.479 4.640 0.001 0.000 0.198 163 D C 1.807 178.148 176.300 0.068 0.000 0.990 163 D CA 1.343 55.369 54.000 0.044 0.000 0.839 163 D CB -0.156 40.666 40.800 0.038 0.000 0.948 163 D HN 0.451 nan 8.370 nan 0.000 0.460 164 E N 0.017 120.272 120.200 0.091 0.000 2.051 164 E HA -0.113 4.237 4.350 0.001 0.000 0.192 164 E C 2.380 179.087 176.600 0.178 0.000 0.991 164 E CA 0.537 57.034 56.400 0.162 0.000 0.799 164 E CB -0.074 29.797 29.700 0.286 0.000 0.748 164 E HN 0.274 nan 8.360 nan 0.000 0.449 165 L N 0.466 121.753 121.223 0.107 0.000 2.056 165 L HA -0.158 4.183 4.340 0.001 0.000 0.207 165 L C 2.513 179.492 176.870 0.183 0.000 1.078 165 L CA 0.611 55.543 54.840 0.152 0.000 0.749 165 L CB -0.458 41.618 42.059 0.029 0.000 0.901 165 L HN 0.026 nan 8.230 nan 0.000 0.433 166 V N 0.323 120.301 119.914 0.107 0.000 2.332 166 V HA -0.333 3.787 4.120 0.001 0.000 0.248 166 V C 2.603 178.723 176.094 0.044 0.000 1.055 166 V CA 2.101 64.446 62.300 0.075 0.000 1.038 166 V CB -0.522 31.335 31.823 0.057 0.000 0.651 166 V HN 0.427 nan 8.190 nan 0.000 0.450 167 K N -0.167 120.266 120.400 0.054 0.000 2.147 167 K HA -0.115 4.206 4.320 0.001 0.000 0.205 167 K C 1.820 178.424 176.600 0.007 0.000 1.049 167 K CA 1.422 57.731 56.287 0.035 0.000 0.936 167 K CB -0.209 32.323 32.500 0.054 0.000 0.722 167 K HN 0.418 nan 8.250 nan 0.000 0.446 168 L N -0.643 120.590 121.223 0.017 0.000 2.599 168 L HA 0.118 4.458 4.340 0.001 0.000 0.230 168 L C 1.044 177.700 176.870 -0.357 0.000 1.141 168 L CA 0.541 55.332 54.840 -0.082 0.000 0.877 168 L CB 0.199 42.310 42.059 0.088 0.000 1.009 168 L HN 0.610 nan 8.230 nan 0.000 0.447 169 G N -1.762 106.886 108.800 -0.253 0.000 2.159 169 G HA2 -0.279 3.682 3.960 0.001 0.000 0.227 169 G HA3 -0.279 3.682 3.960 0.001 0.000 0.227 169 G C -0.144 174.597 174.900 -0.264 0.000 0.986 169 G CA -0.608 44.333 45.100 -0.264 0.000 0.651 169 G HN 0.164 nan 8.290 nan 0.000 0.523 170 Y N 0.554 120.874 120.300 0.033 0.000 2.304 170 Y HA 0.559 5.109 4.550 0.001 0.000 0.328 170 Y C 1.089 177.015 175.900 0.042 0.000 1.123 170 Y CA -1.039 57.080 58.100 0.031 0.000 1.218 170 Y CB 0.764 39.228 38.460 0.006 0.000 1.207 170 Y HN 0.222 nan 8.280 nan 0.000 0.495 171 R N 2.713 123.357 120.500 0.240 0.000 2.296 171 R HA 0.422 4.762 4.340 0.001 0.000 0.323 171 R C -1.674 174.744 176.300 0.198 0.000 1.067 171 R CA -0.151 56.060 56.100 0.185 0.000 0.946 171 R CB 0.012 30.430 30.300 0.198 0.000 0.991 171 R HN 0.550 nan 8.270 nan 0.000 0.448 172 V N 5.206 125.206 119.914 0.144 0.000 2.384 172 V HA 0.245 4.366 4.120 0.001 0.000 0.287 172 V C -0.391 175.785 176.094 0.136 0.000 1.020 172 V CA -0.629 61.745 62.300 0.122 0.000 0.850 172 V CB 1.603 33.473 31.823 0.077 0.000 0.987 172 V HN 0.751 nan 8.190 nan 0.000 0.436 173 E N 3.048 123.364 120.200 0.193 0.000 2.149 173 E HA 0.401 4.752 4.350 0.001 0.000 0.255 173 E C -0.808 175.957 176.600 0.275 0.000 0.888 173 E CA -0.226 56.313 56.400 0.231 0.000 0.742 173 E CB 1.811 31.717 29.700 0.344 0.000 1.164 173 E HN 0.552 nan 8.360 nan 0.000 0.422 174 S N 3.274 119.083 115.700 0.181 0.000 2.433 174 S HA 0.315 4.785 4.470 0.001 0.000 0.310 174 S C 1.553 176.225 174.600 0.120 0.000 1.097 174 S CA -0.571 57.727 58.200 0.163 0.000 1.103 174 S CB 0.964 64.225 63.200 0.102 0.000 0.992 174 S HN 0.431 nan 8.310 nan 0.000 0.469 175 L N 1.475 122.758 121.223 0.100 0.000 2.179 175 L HA 0.197 4.537 4.340 0.001 0.000 0.208 175 L C 1.060 177.927 176.870 -0.006 0.000 1.096 175 L CA 0.492 55.324 54.840 -0.014 0.000 0.779 175 L CB -0.215 41.757 42.059 -0.145 0.000 0.922 175 L HN 0.636 nan 8.230 nan 0.000 0.443 176 A N 0.619 123.468 122.820 0.048 0.000 2.335 176 A HA 0.649 4.969 4.320 0.001 0.000 0.304 176 A C -0.578 177.109 177.584 0.172 0.000 1.118 176 A CA -0.500 51.611 52.037 0.122 0.000 0.757 176 A CB 0.841 19.950 19.000 0.181 0.000 1.188 176 A HN 0.129 nan 8.150 nan 0.000 0.460 177 R N 2.424 123.065 120.500 0.235 0.000 2.360 177 R HA 0.513 4.853 4.340 0.001 0.000 0.318 177 R C -1.231 175.231 176.300 0.270 0.000 0.950 177 R CA -0.334 55.886 56.100 0.200 0.000 0.837 177 R CB 1.641 32.028 30.300 0.144 0.000 1.165 177 R HN 0.678 nan 8.270 nan 0.000 0.458 178 I N 2.803 123.484 120.570 0.186 0.000 2.321 178 I HA 0.064 4.234 4.170 0.001 0.000 0.291 178 I C 1.141 177.401 176.117 0.238 0.000 0.998 178 I CA -0.274 61.102 61.300 0.127 0.000 1.227 178 I CB 1.877 39.943 38.000 0.110 0.000 1.368 178 I HN 0.518 nan 8.210 nan 0.000 0.466 179 Q N 3.487 123.382 119.800 0.159 0.000 2.212 179 Q HA 0.102 4.442 4.340 0.001 0.000 0.199 179 Q C 0.242 176.309 176.000 0.112 0.000 0.950 179 Q CA 0.809 56.718 55.803 0.177 0.000 0.863 179 Q CB 0.471 29.263 28.738 0.090 0.000 0.944 179 Q HN 0.660 nan 8.270 nan 0.000 0.465 180 S N -1.754 113.902 115.700 -0.074 0.000 2.543 180 S HA 0.430 4.900 4.470 0.001 0.000 0.274 180 S C -1.013 173.394 174.600 -0.321 0.000 1.149 180 S CA -0.691 57.272 58.200 -0.395 0.000 0.866 180 S CB 0.389 63.428 63.200 -0.268 0.000 1.111 180 S HN 0.228 nan 8.310 nan 0.000 0.457 181 L N 2.534 123.492 121.223 -0.442 0.000 2.910 181 L HA 0.394 4.734 4.340 0.001 0.000 0.252 181 L C 0.544 177.302 176.870 -0.188 0.000 1.195 181 L CA -0.122 54.589 54.840 -0.215 0.000 1.003 181 L CB 0.233 42.235 42.059 -0.095 0.000 1.328 181 L HN 0.612 nan 8.230 nan 0.000 0.540 182 E N 1.050 121.117 120.200 -0.220 0.000 2.392 182 E HA 0.028 4.378 4.350 0.001 0.000 0.259 182 E C 0.118 176.658 176.600 -0.099 0.000 1.108 182 E CA -0.147 56.161 56.400 -0.152 0.000 0.916 182 E CB 0.366 29.973 29.700 -0.155 0.000 0.989 182 E HN 0.145 nan 8.360 nan 0.000 0.432 183 E N 0.109 120.266 120.200 -0.072 0.000 2.971 183 E HA -0.276 4.075 4.350 0.001 0.000 0.278 183 E C 0.449 177.026 176.600 -0.040 0.000 1.009 183 E CA 0.320 56.691 56.400 -0.048 0.000 0.862 183 E CB -1.585 28.089 29.700 -0.043 0.000 1.436 183 E HN 1.018 nan 8.360 nan 0.000 0.434 184 G N 0.861 109.634 108.800 -0.044 0.000 2.225 184 G HA2 -0.363 3.597 3.960 0.001 0.000 0.267 184 G HA3 -0.363 3.597 3.960 0.001 0.000 0.267 184 G C -0.027 174.857 174.900 -0.026 0.000 1.024 184 G CA 1.148 46.231 45.100 -0.029 0.000 0.784 184 G HN 0.260 nan 8.290 nan 0.000 0.507 185 K N -0.261 120.112 120.400 -0.044 0.000 2.469 185 K HA 0.589 4.909 4.320 0.001 0.000 0.254 185 K C -0.194 176.355 176.600 -0.085 0.000 0.939 185 K CA -0.798 55.462 56.287 -0.044 0.000 0.812 185 K CB 2.246 34.726 32.500 -0.035 0.000 1.301 185 K HN 0.053 nan 8.250 nan 0.000 0.433 186 V N 2.385 122.235 119.914 -0.106 0.000 2.455 186 V HA 0.159 4.280 4.120 0.001 0.000 0.273 186 V C 0.189 176.105 176.094 -0.297 0.000 1.045 186 V CA -0.237 61.918 62.300 -0.242 0.000 0.976 186 V CB 1.055 32.673 31.823 -0.341 0.000 0.993 186 V HN 0.710 nan 8.190 nan 0.000 0.475 187 S N 5.574 121.098 115.700 -0.293 0.000 2.456 187 S HA 0.695 5.165 4.470 0.001 0.000 0.316 187 S C -0.741 173.715 174.600 -0.239 0.000 1.089 187 S CA -0.561 57.526 58.200 -0.189 0.000 1.101 187 S CB 0.306 63.455 63.200 -0.085 0.000 0.995 187 S HN 0.351 nan 8.310 nan 0.000 0.468 188 F N 2.955 122.933 119.950 0.047 0.000 2.371 188 F HA 0.392 4.920 4.527 0.000 0.000 0.329 188 F C 0.714 176.544 175.800 0.050 0.000 1.107 188 F CA -0.752 57.281 58.000 0.054 0.000 1.137 188 F CB 0.716 39.738 39.000 0.038 0.000 1.214 188 F HN 0.217 nan 8.300 nan 0.000 0.536 189 V N 2.131 122.198 119.914 0.255 0.000 2.694 189 V HA -0.079 4.042 4.120 0.001 0.000 0.306 189 V C 0.338 176.512 176.094 0.134 0.000 1.054 189 V CA -0.336 62.059 62.300 0.158 0.000 1.161 189 V CB 0.582 32.485 31.823 0.133 0.000 0.916 189 V HN 0.744 nan 8.190 nan 0.000 0.490 190 Q N 3.650 123.506 119.800 0.094 0.000 2.361 190 Q HA 0.115 4.455 4.340 0.001 0.000 0.276 190 Q C -0.354 175.676 176.000 0.051 0.000 1.022 190 Q CA 0.277 56.121 55.803 0.068 0.000 0.898 190 Q CB 0.547 29.315 28.738 0.051 0.000 1.246 190 Q HN 0.780 nan 8.270 nan 0.000 0.410 191 E N 2.200 122.421 120.200 0.035 0.000 2.222 191 E HA 0.332 4.682 4.350 0.001 0.000 0.267 191 E C -1.097 175.510 176.600 0.011 0.000 0.884 191 E CA -0.695 55.715 56.400 0.017 0.000 0.764 191 E CB 2.368 32.069 29.700 0.002 0.000 1.169 191 E HN 0.513 nan 8.360 nan 0.000 0.413 192 V N 0.000 119.919 119.914 0.008 0.000 2.409 192 V HA 0.000 4.120 4.120 0.001 0.000 0.244 192 V CA 0.000 62.303 62.300 0.005 0.000 1.235 192 V CB 0.000 31.826 31.823 0.005 0.000 1.184 192 V HN 0.000 nan 8.190 nan 0.000 0.556