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 1y9i_1_A DATA FIRST_RESID 6 DATA SEQUENCE KQSALESKAR SWLIERGVEI DDIAELVLFL QQKYHPGLEL DICRQNVEHV DATA SEQUENCE LRKREVQNAV LTGIQLDVXA EKGELVQPLQ NIISADEGLY GVDEILALSI DATA SEQUENCE VNVYGSIGFT NYGYIDKVKP GILAKLNEHD GIAVHTFLDD IVGAIAAAAA DATA SEQUENCE SRLAHSYHD 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.602 176.600 0.003 0.000 0.988 6 K CA 0.000 56.288 56.287 0.001 0.000 0.838 6 K CB 0.000 32.501 32.500 0.001 0.000 1.064 7 Q N 0.740 120.542 119.800 0.003 0.000 2.372 7 Q HA 0.422 4.763 4.340 0.002 0.000 0.273 7 Q C -0.137 175.866 176.000 0.005 0.000 1.078 7 Q CA -0.876 54.931 55.803 0.006 0.000 0.806 7 Q CB 2.342 31.085 28.738 0.008 0.000 1.332 7 Q HN 0.752 nan 8.270 nan 0.000 0.435 8 S N 0.411 116.116 115.700 0.008 0.000 2.598 8 S HA 0.186 4.657 4.470 0.002 0.000 0.256 8 S C 1.062 175.664 174.600 0.003 0.000 1.350 8 S CA 0.125 58.328 58.200 0.005 0.000 0.984 8 S CB 0.747 63.952 63.200 0.008 0.000 0.930 8 S HN 0.782 nan 8.310 nan 0.000 0.577 9 A N 0.378 123.198 122.820 -0.001 0.000 1.969 9 A HA 0.030 4.351 4.320 0.002 0.000 0.218 9 A C 2.008 179.591 177.584 -0.002 0.000 1.169 9 A CA 1.311 53.344 52.037 -0.008 0.000 0.635 9 A CB -0.907 18.085 19.000 -0.014 0.000 0.810 9 A HN 0.869 nan 8.150 nan 0.000 0.445 10 L N 0.105 121.333 121.223 0.008 0.000 2.005 10 L HA -0.118 4.223 4.340 0.002 0.000 0.207 10 L C 2.232 179.123 176.870 0.034 0.000 1.072 10 L CA 2.687 57.540 54.840 0.021 0.000 0.744 10 L CB -0.761 41.312 42.059 0.023 0.000 0.895 10 L HN 0.575 nan 8.230 nan 0.000 0.433 11 E N -1.022 119.196 120.200 0.030 0.000 2.077 11 E HA -0.198 4.153 4.350 0.002 0.000 0.193 11 E C 2.072 178.695 176.600 0.037 0.000 0.989 11 E CA 1.374 57.796 56.400 0.037 0.000 0.800 11 E CB -0.022 29.695 29.700 0.029 0.000 0.746 11 E HN 0.589 nan 8.360 nan 0.000 0.452 12 S N 0.749 116.462 115.700 0.023 0.000 2.359 12 S HA -0.221 4.249 4.470 0.002 0.000 0.223 12 S C 1.862 176.476 174.600 0.023 0.000 1.039 12 S CA 1.708 59.918 58.200 0.017 0.000 1.042 12 S CB -0.305 62.895 63.200 0.000 0.000 0.915 12 S HN 0.135 nan 8.310 nan 0.000 0.439 13 K N 2.077 122.485 120.400 0.014 0.000 2.097 13 K HA 0.092 4.413 4.320 0.002 0.000 0.206 13 K C 1.970 178.637 176.600 0.112 0.000 1.049 13 K CA 1.370 57.661 56.287 0.006 0.000 0.933 13 K CB -0.788 31.686 32.500 -0.043 0.000 0.717 13 K HN 0.236 nan 8.250 nan 0.000 0.442 14 A N 0.935 123.831 122.820 0.128 0.000 1.877 14 A HA -0.178 4.143 4.320 0.002 0.000 0.216 14 A C 2.183 179.865 177.584 0.163 0.000 1.186 14 A CA 1.838 53.979 52.037 0.174 0.000 0.620 14 A CB -0.527 18.544 19.000 0.118 0.000 0.822 14 A HN 0.378 nan 8.150 nan 0.000 0.443 15 R N 0.116 120.682 120.500 0.110 0.000 2.073 15 R HA -0.119 4.222 4.340 0.002 0.000 0.234 15 R C 2.678 179.044 176.300 0.109 0.000 1.134 15 R CA 1.816 57.971 56.100 0.092 0.000 0.952 15 R CB -0.473 29.863 30.300 0.060 0.000 0.850 15 R HN 0.722 nan 8.270 nan 0.000 0.433 16 S N -0.231 115.531 115.700 0.104 0.000 2.402 16 S HA -0.157 4.314 4.470 0.002 0.000 0.229 16 S C 1.679 176.397 174.600 0.196 0.000 1.021 16 S CA 0.530 58.791 58.200 0.103 0.000 0.974 16 S CB -0.367 62.859 63.200 0.045 0.000 0.800 16 S HN 0.426 nan 8.310 nan 0.000 0.484 17 W N 2.136 123.446 121.300 0.018 0.000 2.418 17 W HA 0.252 4.912 4.660 0.001 0.000 0.292 17 W C 1.979 178.517 176.519 0.032 0.000 1.213 17 W CA -0.087 57.272 57.345 0.022 0.000 1.283 17 W CB -0.906 28.566 29.460 0.019 0.000 1.119 17 W HN 0.294 nan 8.180 nan 0.000 0.542 18 L N -0.199 121.158 121.223 0.224 0.000 1.989 18 L HA -0.282 4.059 4.340 0.002 0.000 0.211 18 L C 2.435 179.362 176.870 0.094 0.000 1.071 18 L CA 1.594 56.494 54.840 0.099 0.000 0.749 18 L CB -0.915 41.193 42.059 0.081 0.000 0.890 18 L HN -0.160 nan 8.230 nan 0.000 0.431 19 I N -0.362 120.273 120.570 0.107 0.000 2.208 19 I HA -0.327 3.844 4.170 0.002 0.000 0.245 19 I C 2.588 178.764 176.117 0.098 0.000 1.097 19 I CA 1.526 62.876 61.300 0.084 0.000 1.363 19 I CB -0.345 37.699 38.000 0.074 0.000 1.051 19 I HN 0.374 nan 8.210 nan 0.000 0.413 20 E N 1.052 121.343 120.200 0.151 0.000 2.153 20 E HA -0.217 4.134 4.350 0.002 0.000 0.194 20 E C 1.957 178.648 176.600 0.150 0.000 0.988 20 E CA 0.899 57.401 56.400 0.169 0.000 0.811 20 E CB 0.164 30.026 29.700 0.270 0.000 0.746 20 E HN 0.268 nan 8.360 nan 0.000 0.466 21 R N -0.736 119.841 120.500 0.129 0.000 2.313 21 R HA 0.081 4.422 4.340 0.002 0.000 0.199 21 R C 1.200 177.545 176.300 0.076 0.000 0.958 21 R CA 0.814 56.973 56.100 0.098 0.000 1.047 21 R CB 0.363 30.685 30.300 0.037 0.000 0.955 21 R HN 0.372 nan 8.270 nan 0.000 0.481 22 G N 0.034 108.867 108.800 0.054 0.000 2.144 22 G HA2 -0.223 3.738 3.960 0.002 0.000 0.218 22 G HA3 -0.223 3.738 3.960 0.002 0.000 0.218 22 G C -0.171 174.726 174.900 -0.004 0.000 0.988 22 G CA -0.029 45.084 45.100 0.021 0.000 0.659 22 G HN 0.120 nan 8.290 nan 0.000 0.522 23 V N 1.643 121.560 119.914 0.005 0.000 2.357 23 V HA 0.570 4.691 4.120 0.002 0.000 0.284 23 V C -0.022 176.083 176.094 0.019 0.000 1.018 23 V CA -1.065 61.234 62.300 -0.001 0.000 0.841 23 V CB 1.629 33.448 31.823 -0.008 0.000 0.991 23 V HN 0.280 nan 8.190 nan 0.000 0.437 24 E N 3.287 123.496 120.200 0.015 0.000 2.250 24 E HA 0.418 4.769 4.350 0.002 0.000 0.269 24 E C 0.932 177.546 176.600 0.024 0.000 1.018 24 E CA -0.783 55.630 56.400 0.022 0.000 0.873 24 E CB 1.880 31.591 29.700 0.018 0.000 1.134 24 E HN 0.304 nan 8.360 nan 0.000 0.403 25 I N 1.190 121.777 120.570 0.027 0.000 2.151 25 I HA -0.283 3.888 4.170 0.002 0.000 0.243 25 I C 1.385 177.520 176.117 0.030 0.000 1.080 25 I CA 1.537 62.855 61.300 0.030 0.000 1.339 25 I CB -0.858 37.158 38.000 0.026 0.000 1.039 25 I HN 0.465 nan 8.210 nan 0.000 0.409 26 D N 0.911 121.326 120.400 0.025 0.000 2.178 26 D HA -0.161 4.480 4.640 0.002 0.000 0.201 26 D C 1.810 178.125 176.300 0.025 0.000 0.980 26 D CA 0.941 54.956 54.000 0.026 0.000 0.842 26 D CB -0.148 40.665 40.800 0.021 0.000 0.948 26 D HN 0.349 nan 8.370 nan 0.000 0.472 27 D N -0.114 120.297 120.400 0.018 0.000 2.144 27 D HA -0.076 4.564 4.640 0.002 0.000 0.200 27 D C 2.213 178.524 176.300 0.017 0.000 0.978 27 D CA 0.566 54.571 54.000 0.008 0.000 0.833 27 D CB -0.033 40.765 40.800 -0.004 0.000 0.961 27 D HN 0.321 nan 8.370 nan 0.000 0.470 28 I N 1.237 121.824 120.570 0.028 0.000 2.353 28 I HA -0.155 4.016 4.170 0.002 0.000 0.248 28 I C 2.572 178.725 176.117 0.060 0.000 1.119 28 I CA 0.628 61.954 61.300 0.044 0.000 1.417 28 I CB -0.293 37.738 38.000 0.051 0.000 1.078 28 I HN -0.112 nan 8.210 nan 0.000 0.421 29 A N 0.682 123.535 122.820 0.055 0.000 1.940 29 A HA -0.203 4.118 4.320 0.002 0.000 0.219 29 A C 2.228 179.858 177.584 0.078 0.000 1.176 29 A CA 1.496 53.572 52.037 0.065 0.000 0.631 29 A CB -0.441 18.590 19.000 0.053 0.000 0.814 29 A HN 0.348 nan 8.150 nan 0.000 0.446 30 E N -0.043 120.196 120.200 0.066 0.000 2.153 30 E HA -0.146 4.205 4.350 0.002 0.000 0.194 30 E C 2.001 178.671 176.600 0.118 0.000 0.988 30 E CA 0.914 57.361 56.400 0.078 0.000 0.811 30 E CB -0.317 29.409 29.700 0.044 0.000 0.746 30 E HN 0.709 nan 8.360 nan 0.000 0.466 31 L N 0.175 121.459 121.223 0.100 0.000 2.072 31 L HA -0.128 4.213 4.340 0.002 0.000 0.205 31 L C 2.525 179.530 176.870 0.224 0.000 1.079 31 L CA 0.596 55.520 54.840 0.141 0.000 0.752 31 L CB -0.430 41.682 42.059 0.087 0.000 0.906 31 L HN -0.022 nan 8.230 nan 0.000 0.436 32 V N 0.023 120.037 119.914 0.166 0.000 2.343 32 V HA -0.281 3.840 4.120 0.002 0.000 0.247 32 V C 2.404 178.602 176.094 0.173 0.000 1.051 32 V CA 1.517 63.915 62.300 0.163 0.000 1.036 32 V CB -0.390 31.504 31.823 0.119 0.000 0.654 32 V HN 0.307 nan 8.190 nan 0.000 0.451 33 L N -0.297 121.024 121.223 0.163 0.000 2.046 33 L HA -0.160 4.181 4.340 0.002 0.000 0.208 33 L C 2.176 179.149 176.870 0.171 0.000 1.077 33 L CA 2.029 56.958 54.840 0.147 0.000 0.747 33 L CB -0.822 41.313 42.059 0.127 0.000 0.896 33 L HN 0.350 nan 8.230 nan 0.000 0.432 34 F N -0.525 119.468 119.950 0.071 0.000 2.161 34 F HA -0.221 4.307 4.527 0.001 0.000 0.300 34 F C 1.987 177.855 175.800 0.113 0.000 1.089 34 F CA 1.744 59.789 58.000 0.075 0.000 1.282 34 F CB -0.179 38.861 39.000 0.067 0.000 1.010 34 F HN 0.061 nan 8.300 nan 0.000 0.485 35 L N -0.688 120.655 121.223 0.201 0.000 2.179 35 L HA -0.104 4.237 4.340 0.002 0.000 0.208 35 L C 2.055 179.014 176.870 0.148 0.000 1.096 35 L CA 0.831 55.773 54.840 0.168 0.000 0.779 35 L CB -0.463 41.758 42.059 0.269 0.000 0.922 35 L HN 0.160 nan 8.230 nan 0.000 0.443 36 Q N -0.421 119.469 119.800 0.150 0.000 2.317 36 Q HA -0.029 4.312 4.340 0.002 0.000 0.220 36 Q C 2.002 178.078 176.000 0.126 0.000 0.873 36 Q CA 0.162 56.102 55.803 0.228 0.000 0.936 36 Q CB 0.642 29.538 28.738 0.264 0.000 1.105 36 Q HN 0.635 nan 8.270 nan 0.000 0.520 37 Q N 0.569 120.380 119.800 0.018 0.000 2.135 37 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 37 Q C 1.751 177.669 176.000 -0.136 0.000 0.981 37 Q CA 1.642 57.433 55.803 -0.020 0.000 0.856 37 Q CB -0.233 28.488 28.738 -0.028 0.000 0.902 37 Q HN -0.074 nan 8.270 nan 0.000 0.425 38 K N 0.252 120.448 120.400 -0.340 0.000 2.211 38 K HA -0.114 4.207 4.320 0.002 0.000 0.203 38 K C 0.907 177.165 176.600 -0.571 0.000 1.050 38 K CA 1.190 57.169 56.287 -0.514 0.000 0.945 38 K CB -0.066 31.977 32.500 -0.762 0.000 0.732 38 K HN 0.440 nan 8.250 nan 0.000 0.451 39 Y N -1.098 119.069 120.300 -0.222 0.000 2.478 39 Y HA 0.198 4.749 4.550 0.001 0.000 0.261 39 Y C 0.180 175.695 175.900 -0.642 0.000 1.127 39 Y CA 0.087 57.935 58.100 -0.420 0.000 1.288 39 Y CB 0.438 38.591 38.460 -0.511 0.000 1.084 39 Y HN 0.030 nan 8.280 nan 0.000 0.530 40 H N 0.531 119.607 119.070 0.011 0.000 2.488 40 H HA 0.234 4.791 4.556 0.001 0.000 0.237 40 H C -2.755 172.582 175.328 0.015 0.000 1.395 40 H CA -2.167 53.889 56.048 0.013 0.000 1.491 40 H CB 0.644 30.415 29.762 0.015 0.000 1.567 40 H HN 0.018 nan 8.280 nan 0.000 0.508 41 P HA 0.001 nan 4.420 nan 0.000 0.265 41 P C 1.131 178.474 177.300 0.072 0.000 1.187 41 P CA 1.241 64.366 63.100 0.042 0.000 0.766 41 P CB 1.056 32.764 31.700 0.014 0.000 0.820 42 G N 1.100 109.932 108.800 0.054 0.000 2.199 42 G HA2 -0.275 3.686 3.960 0.002 0.000 0.254 42 G HA3 -0.275 3.686 3.960 0.002 0.000 0.254 42 G C -0.027 174.914 174.900 0.068 0.000 0.982 42 G CA 0.053 45.186 45.100 0.055 0.000 0.632 42 G HN 0.645 nan 8.290 nan 0.000 0.529 43 L N 1.823 123.101 121.223 0.091 0.000 2.578 43 L HA 0.488 4.829 4.340 0.002 0.000 0.279 43 L C 0.516 177.429 176.870 0.071 0.000 1.227 43 L CA 0.562 55.460 54.840 0.097 0.000 0.900 43 L CB 0.282 42.419 42.059 0.129 0.000 1.144 43 L HN 0.400 nan 8.230 nan 0.000 0.496 44 E N 3.162 123.399 120.200 0.062 0.000 2.264 44 E HA 0.158 4.509 4.350 0.002 0.000 0.260 44 E C 0.413 177.045 176.600 0.054 0.000 0.961 44 E CA -0.893 55.538 56.400 0.051 0.000 0.834 44 E CB 1.574 31.297 29.700 0.039 0.000 1.230 44 E HN 0.614 nan 8.360 nan 0.000 0.412 45 L N 1.543 122.796 121.223 0.049 0.000 2.083 45 L HA -0.187 4.154 4.340 0.002 0.000 0.209 45 L C 1.695 178.591 176.870 0.044 0.000 1.083 45 L CA 2.079 56.949 54.840 0.050 0.000 0.752 45 L CB -0.415 41.671 42.059 0.044 0.000 0.899 45 L HN 0.695 nan 8.230 nan 0.000 0.433 46 D N -0.802 119.620 120.400 0.036 0.000 2.106 46 D HA -0.282 4.359 4.640 0.002 0.000 0.191 46 D C 2.102 178.422 176.300 0.035 0.000 0.997 46 D CA 1.752 55.771 54.000 0.031 0.000 0.834 46 D CB -0.172 40.642 40.800 0.023 0.000 0.956 46 D HN 0.343 nan 8.370 nan 0.000 0.448 47 I N -0.151 120.441 120.570 0.037 0.000 2.493 47 I HA -0.188 3.983 4.170 0.002 0.000 0.254 47 I C 1.867 178.016 176.117 0.054 0.000 1.160 47 I CA 0.938 62.262 61.300 0.040 0.000 1.445 47 I CB -0.252 37.767 38.000 0.031 0.000 1.086 47 I HN 0.241 nan 8.210 nan 0.000 0.433 48 C N 0.216 119.551 119.300 0.059 0.000 2.446 48 C HA -0.090 4.371 4.460 0.002 0.000 0.277 48 C C 2.840 177.867 174.990 0.062 0.000 1.275 48 C CA 0.995 60.053 59.018 0.067 0.000 1.727 48 C CB -1.214 26.571 27.740 0.076 0.000 2.010 48 C HN 0.522 nan 8.230 nan 0.000 0.486 49 R N 0.864 121.394 120.500 0.051 0.000 2.083 49 R HA -0.188 4.153 4.340 0.002 0.000 0.237 49 R C 2.235 178.558 176.300 0.038 0.000 1.137 49 R CA 1.704 57.828 56.100 0.041 0.000 0.951 49 R CB -0.332 29.987 30.300 0.031 0.000 0.851 49 R HN 0.621 nan 8.270 nan 0.000 0.434 50 Q N -0.203 119.624 119.800 0.045 0.000 2.124 50 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 50 Q C 1.857 177.938 176.000 0.135 0.000 0.977 50 Q CA 1.410 57.243 55.803 0.051 0.000 0.850 50 Q CB -0.113 28.673 28.738 0.081 0.000 0.901 50 Q HN 0.460 nan 8.270 nan 0.000 0.429 51 N N -0.061 118.722 118.700 0.138 0.000 2.270 51 N HA -0.098 4.643 4.740 0.002 0.000 0.181 51 N C 1.846 177.424 175.510 0.114 0.000 1.016 51 N CA 0.878 54.013 53.050 0.141 0.000 0.870 51 N CB 0.133 38.644 38.487 0.041 0.000 0.979 51 N HN 0.065 nan 8.380 nan 0.000 0.431 52 V N 2.198 122.162 119.914 0.083 0.000 2.358 52 V HA -0.160 3.961 4.120 0.002 0.000 0.246 52 V C 2.262 178.401 176.094 0.075 0.000 1.047 52 V CA 1.432 63.779 62.300 0.078 0.000 1.035 52 V CB -0.343 31.518 31.823 0.063 0.000 0.658 52 V HN 0.213 nan 8.190 nan 0.000 0.452 53 E N -0.262 119.958 120.200 0.033 0.000 2.085 53 E HA -0.248 4.103 4.350 0.002 0.000 0.194 53 E C 2.095 178.687 176.600 -0.014 0.000 0.994 53 E CA 1.757 58.143 56.400 -0.023 0.000 0.801 53 E CB -0.395 29.241 29.700 -0.107 0.000 0.743 53 E HN 0.756 nan 8.360 nan 0.000 0.453 54 H N -0.153 118.953 119.070 0.060 0.000 2.387 54 H HA -0.069 4.487 4.556 0.000 0.000 0.299 54 H C 2.212 177.628 175.328 0.147 0.000 1.090 54 H CA 1.326 57.429 56.048 0.091 0.000 1.332 54 H CB 0.156 29.967 29.762 0.082 0.000 1.386 54 H HN -0.063 nan 8.280 nan 0.000 0.516 55 V N 0.637 120.718 119.914 0.279 0.000 2.358 55 V HA -0.221 3.900 4.120 0.002 0.000 0.246 55 V C 2.206 178.400 176.094 0.166 0.000 1.047 55 V CA 1.514 63.981 62.300 0.279 0.000 1.035 55 V CB -0.427 31.537 31.823 0.235 0.000 0.658 55 V HN 0.397 nan 8.190 nan 0.000 0.452 56 L N -0.407 120.888 121.223 0.120 0.000 2.456 56 L HA -0.086 4.255 4.340 0.002 0.000 0.224 56 L C 2.460 179.373 176.870 0.071 0.000 1.148 56 L CA 1.060 55.951 54.840 0.084 0.000 0.825 56 L CB -0.496 41.602 42.059 0.065 0.000 0.937 56 L HN 0.284 nan 8.230 nan 0.000 0.450 57 R N -0.366 120.182 120.500 0.081 0.000 2.299 57 R HA 0.043 4.384 4.340 0.002 0.000 0.197 57 R C 0.191 176.528 176.300 0.061 0.000 0.971 57 R CA 0.094 56.233 56.100 0.064 0.000 1.030 57 R CB 0.141 30.483 30.300 0.070 0.000 0.932 57 R HN 0.102 nan 8.270 nan 0.000 0.477 58 K N 1.562 122.001 120.400 0.066 0.000 2.339 58 K HA 0.053 4.374 4.320 0.002 0.000 0.286 58 K C 0.751 177.364 176.600 0.022 0.000 1.050 58 K CA 0.083 56.388 56.287 0.031 0.000 0.956 58 K CB 1.293 33.798 32.500 0.008 0.000 0.990 58 K HN 0.037 nan 8.250 nan 0.000 0.475 59 R N 2.112 122.619 120.500 0.011 0.000 2.091 59 R HA -0.227 4.114 4.340 0.002 0.000 0.238 59 R C 1.480 177.787 176.300 0.011 0.000 1.136 59 R CA 1.905 58.013 56.100 0.013 0.000 0.959 59 R CB 0.119 30.422 30.300 0.006 0.000 0.856 59 R HN 0.613 nan 8.270 nan 0.000 0.437 60 E N -0.271 119.927 120.200 -0.003 0.000 2.085 60 E HA -0.155 4.196 4.350 0.002 0.000 0.194 60 E C 1.774 178.379 176.600 0.008 0.000 0.994 60 E CA 1.609 58.006 56.400 -0.006 0.000 0.801 60 E CB -0.016 29.668 29.700 -0.028 0.000 0.743 60 E HN 0.183 nan 8.360 nan 0.000 0.453 61 V N 0.448 120.372 119.914 0.016 0.000 2.379 61 V HA -0.252 3.869 4.120 0.002 0.000 0.245 61 V C 2.285 178.406 176.094 0.045 0.000 1.044 61 V CA 2.074 64.395 62.300 0.034 0.000 1.036 61 V CB -0.564 31.290 31.823 0.052 0.000 0.664 61 V HN 0.316 nan 8.190 nan 0.000 0.453 62 Q N 0.061 119.888 119.800 0.046 0.000 2.084 62 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 62 Q C 2.220 178.256 176.000 0.059 0.000 0.978 62 Q CA 1.695 57.533 55.803 0.058 0.000 0.844 62 Q CB -0.288 28.481 28.738 0.052 0.000 0.898 62 Q HN 0.606 nan 8.270 nan 0.000 0.426 63 N N 0.468 119.194 118.700 0.043 0.000 2.120 63 N HA -0.141 4.600 4.740 0.002 0.000 0.188 63 N C 1.626 177.159 175.510 0.038 0.000 1.024 63 N CA 1.456 54.530 53.050 0.039 0.000 0.852 63 N CB -0.317 38.184 38.487 0.025 0.000 1.003 63 N HN 0.266 nan 8.380 nan 0.000 0.424 64 A N 0.690 123.531 122.820 0.035 0.000 1.898 64 A HA -0.031 4.290 4.320 0.002 0.000 0.216 64 A C 2.541 180.146 177.584 0.035 0.000 1.181 64 A CA 1.016 53.074 52.037 0.035 0.000 0.620 64 A CB -0.697 18.326 19.000 0.039 0.000 0.819 64 A HN 0.089 nan 8.150 nan 0.000 0.442 65 V N -0.248 119.694 119.914 0.047 0.000 2.287 65 V HA -0.252 3.869 4.120 0.002 0.000 0.248 65 V C 2.535 178.644 176.094 0.025 0.000 1.053 65 V CA 2.040 64.364 62.300 0.041 0.000 1.027 65 V CB -0.753 31.113 31.823 0.070 0.000 0.646 65 V HN 0.488 nan 8.190 nan 0.000 0.447 66 L N -0.257 121.027 121.223 0.102 0.000 2.027 66 L HA -0.139 4.202 4.340 0.002 0.000 0.206 66 L C 2.623 179.545 176.870 0.087 0.000 1.074 66 L CA 2.359 57.325 54.840 0.210 0.000 0.745 66 L CB -1.262 40.940 42.059 0.237 0.000 0.898 66 L HN 0.340 nan 8.230 nan 0.000 0.433 67 T N -0.972 113.589 114.554 0.012 0.000 2.708 67 T HA -0.134 4.217 4.350 0.002 0.000 0.266 67 T C 1.828 176.382 174.700 -0.243 0.000 1.037 67 T CA 1.337 63.393 62.100 -0.073 0.000 1.146 67 T CB -0.808 68.024 68.868 -0.059 0.000 0.865 67 T HN 0.514 nan 8.240 nan 0.000 0.435 68 G N 1.345 110.007 108.800 -0.230 0.000 2.433 68 G HA2 -0.121 3.840 3.960 0.002 0.000 0.216 68 G HA3 -0.121 3.840 3.960 0.002 0.000 0.216 68 G C 1.546 176.234 174.900 -0.353 0.000 1.186 68 G CA 0.493 45.381 45.100 -0.353 0.000 0.779 68 G HN 0.488 nan 8.290 nan 0.000 0.543 69 I N 0.453 120.803 120.570 -0.367 0.000 2.286 69 I HA -0.201 3.970 4.170 0.002 0.000 0.248 69 I C 2.824 178.527 176.117 -0.690 0.000 1.115 69 I CA 1.427 62.352 61.300 -0.625 0.000 1.392 69 I CB -0.212 37.114 38.000 -1.125 0.000 1.065 69 I HN 0.213 nan 8.210 nan 0.000 0.418 70 Q N 1.528 121.006 119.800 -0.537 0.000 2.096 70 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 70 Q C 2.095 178.014 176.000 -0.135 0.000 0.982 70 Q CA 1.905 57.641 55.803 -0.112 0.000 0.850 70 Q CB -0.397 28.407 28.738 0.109 0.000 0.901 70 Q HN 0.501 nan 8.270 nan 0.000 0.422 71 L N 0.106 121.163 121.223 -0.278 0.000 2.056 71 L HA -0.174 4.167 4.340 0.002 0.000 0.207 71 L C 1.965 178.764 176.870 -0.118 0.000 1.078 71 L CA 1.264 55.947 54.840 -0.262 0.000 0.749 71 L CB -0.517 41.167 42.059 -0.624 0.000 0.901 71 L HN 0.240 nan 8.230 nan 0.000 0.433 72 D N -0.221 120.116 120.400 -0.105 0.000 2.104 72 D HA -0.097 4.544 4.640 0.002 0.000 0.194 72 D C 1.291 177.537 176.300 -0.089 0.000 0.994 72 D CA 0.760 54.735 54.000 -0.041 0.000 0.830 72 D CB -0.322 40.433 40.800 -0.074 0.000 0.959 72 D HN -0.006 nan 8.370 nan 0.000 0.452 76 E N 0.990 121.159 120.200 -0.052 0.000 2.110 76 E HA -0.121 4.230 4.350 0.002 0.000 0.193 76 E C 1.230 177.812 176.600 -0.030 0.000 0.988 76 E CA 1.313 57.680 56.400 -0.055 0.000 0.804 76 E CB -0.155 29.504 29.700 -0.069 0.000 0.745 76 E HN 0.590 nan 8.360 nan 0.000 0.458 77 K N -0.318 120.072 120.400 -0.016 0.000 2.487 77 K HA 0.057 4.378 4.320 0.002 0.000 0.192 77 K C 0.869 177.464 176.600 -0.008 0.000 1.027 77 K CA 0.431 56.715 56.287 -0.006 0.000 1.054 77 K CB 0.520 33.025 32.500 0.007 0.000 0.824 77 K HN 0.199 nan 8.250 nan 0.000 0.510 78 G N 2.175 110.967 108.800 -0.014 0.000 2.221 78 G HA2 -0.255 3.706 3.960 0.002 0.000 0.265 78 G HA3 -0.255 3.706 3.960 0.002 0.000 0.265 78 G C 0.382 175.277 174.900 -0.009 0.000 1.041 78 G CA 0.256 45.348 45.100 -0.013 0.000 0.807 78 G HN 0.326 nan 8.290 nan 0.000 0.502 79 E N -0.839 119.358 120.200 -0.006 0.000 2.447 79 E HA 0.157 4.508 4.350 0.002 0.000 0.195 79 E C 1.650 178.248 176.600 -0.003 0.000 1.028 79 E CA 0.065 56.464 56.400 -0.002 0.000 0.876 79 E CB 0.349 30.051 29.700 0.004 0.000 0.885 79 E HN 0.658 nan 8.360 nan 0.000 0.500 80 L N 1.809 123.027 121.223 -0.008 0.000 2.436 80 L HA 0.111 4.452 4.340 0.002 0.000 0.265 80 L C 0.763 177.629 176.870 -0.007 0.000 1.168 80 L CA -0.696 54.139 54.840 -0.008 0.000 0.815 80 L CB 0.742 42.793 42.059 -0.014 0.000 1.109 80 L HN -0.146 nan 8.230 nan 0.000 0.462 81 V N -0.383 119.530 119.914 -0.003 0.000 2.924 81 V HA 0.188 4.309 4.120 0.002 0.000 0.305 81 V C 0.127 176.217 176.094 -0.006 0.000 1.073 81 V CA -0.893 61.406 62.300 -0.001 0.000 1.098 81 V CB 0.750 32.576 31.823 0.004 0.000 1.000 81 V HN 0.669 nan 8.190 nan 0.000 0.484 82 Q N 3.532 123.328 119.800 -0.006 0.000 2.260 82 Q HA 0.395 4.736 4.340 0.002 0.000 0.242 82 Q C -1.579 174.419 176.000 -0.003 0.000 0.932 82 Q CA -1.540 54.257 55.803 -0.009 0.000 0.891 82 Q CB 1.258 29.991 28.738 -0.008 0.000 1.222 82 Q HN 0.798 nan 8.270 nan 0.000 0.453 83 P HA 0.022 nan 4.420 nan 0.000 0.255 83 P C 1.007 178.285 177.300 -0.037 0.000 1.248 83 P CA 0.087 63.177 63.100 -0.016 0.000 0.807 83 P CB 0.377 32.072 31.700 -0.009 0.000 1.150 84 L N 0.958 122.163 121.223 -0.031 0.000 2.079 84 L HA -0.194 4.147 4.340 0.002 0.000 0.210 84 L C 2.597 179.413 176.870 -0.090 0.000 1.081 84 L CA 2.037 56.840 54.840 -0.063 0.000 0.752 84 L CB -1.104 40.947 42.059 -0.014 0.000 0.896 84 L HN -0.073 nan 8.230 nan 0.000 0.433 85 Q N -0.181 119.587 119.800 -0.054 0.000 2.030 85 Q HA -0.226 4.115 4.340 0.002 0.000 0.204 85 Q C 1.997 177.958 176.000 -0.065 0.000 0.986 85 Q CA 2.289 58.062 55.803 -0.050 0.000 0.843 85 Q CB -0.390 28.330 28.738 -0.031 0.000 0.904 85 Q HN 0.571 nan 8.270 nan 0.000 0.420 86 N N -0.184 118.480 118.700 -0.059 0.000 2.188 86 N HA -0.065 4.676 4.740 0.002 0.000 0.184 86 N C 1.864 177.322 175.510 -0.087 0.000 1.018 86 N CA 1.372 54.388 53.050 -0.057 0.000 0.858 86 N CB -0.202 38.262 38.487 -0.038 0.000 0.989 86 N HN 0.357 nan 8.380 nan 0.000 0.426 87 I N 1.050 121.543 120.570 -0.127 0.000 2.127 87 I HA -0.234 3.937 4.170 0.002 0.000 0.241 87 I C 2.057 177.994 176.117 -0.299 0.000 1.075 87 I CA 1.101 62.279 61.300 -0.204 0.000 1.334 87 I CB -0.186 37.653 38.000 -0.270 0.000 1.040 87 I HN 0.034 nan 8.210 nan 0.000 0.405 88 I N 0.381 120.753 120.570 -0.330 0.000 2.286 88 I HA -0.238 3.933 4.170 0.002 0.000 0.245 88 I C 2.747 178.787 176.117 -0.128 0.000 1.104 88 I CA 1.548 62.687 61.300 -0.267 0.000 1.397 88 I CB -0.344 37.578 38.000 -0.131 0.000 1.072 88 I HN 0.298 nan 8.210 nan 0.000 0.417 89 S N 1.233 116.874 115.700 -0.098 0.000 2.423 89 S HA -0.049 4.422 4.470 0.002 0.000 0.231 89 S C 1.915 176.479 174.600 -0.060 0.000 1.014 89 S CA 0.815 58.970 58.200 -0.076 0.000 0.965 89 S CB -0.304 62.860 63.200 -0.060 0.000 0.785 89 S HN 0.380 nan 8.310 nan 0.000 0.495 90 A N 0.851 123.644 122.820 -0.046 0.000 2.275 90 A HA 0.302 4.623 4.320 0.002 0.000 0.212 90 A C 0.771 178.381 177.584 0.043 0.000 1.201 90 A CA 0.476 52.517 52.037 0.006 0.000 0.843 90 A CB -0.583 18.413 19.000 -0.005 0.000 0.873 90 A HN 0.441 nan 8.150 nan 0.000 0.492 91 D N 0.626 121.024 120.400 -0.002 0.000 2.686 91 D HA -0.174 4.467 4.640 0.002 0.000 0.235 91 D C -0.038 176.292 176.300 0.049 0.000 1.160 91 D CA 0.858 54.880 54.000 0.036 0.000 0.645 91 D CB -1.763 39.140 40.800 0.172 0.000 1.039 91 D HN 0.705 nan 8.370 nan 0.000 0.423 92 E N -0.836 119.369 120.200 0.009 0.000 2.608 92 E HA 0.122 4.473 4.350 0.002 0.000 0.259 92 E C 1.701 178.338 176.600 0.062 0.000 0.951 92 E CA 0.633 57.051 56.400 0.030 0.000 0.945 92 E CB 0.274 29.986 29.700 0.020 0.000 0.916 92 E HN 0.501 nan 8.360 nan 0.000 0.477 93 G N 4.230 113.051 108.800 0.035 0.000 2.432 93 G HA2 -0.215 3.746 3.960 0.002 0.000 0.219 93 G HA3 -0.215 3.746 3.960 0.002 0.000 0.219 93 G C 1.115 176.033 174.900 0.030 0.000 1.135 93 G CA 0.373 45.486 45.100 0.022 0.000 0.767 93 G HN 0.503 nan 8.290 nan 0.000 0.550 94 L N -0.648 120.604 121.223 0.048 0.000 2.592 94 L HA 0.281 4.622 4.340 0.002 0.000 0.227 94 L C 0.385 177.303 176.870 0.080 0.000 1.127 94 L CA -0.515 54.352 54.840 0.045 0.000 0.884 94 L CB 0.023 42.104 42.059 0.037 0.000 1.065 94 L HN 0.193 nan 8.230 nan 0.000 0.457 95 Y N 0.495 120.774 120.300 -0.035 0.000 2.425 95 Y HA 0.439 4.990 4.550 0.001 0.000 0.347 95 Y C 1.023 176.884 175.900 -0.066 0.000 0.976 95 Y CA -0.953 57.123 58.100 -0.040 0.000 1.190 95 Y CB 1.363 39.796 38.460 -0.046 0.000 1.136 95 Y HN -0.068 nan 8.280 nan 0.000 0.517 96 G N 4.022 112.579 108.800 -0.405 0.000 3.575 96 G HA2 0.103 4.064 3.960 0.002 0.000 0.273 96 G HA3 0.103 4.064 3.960 0.002 0.000 0.273 96 G C 0.705 175.351 174.900 -0.422 0.000 1.053 96 G CA 0.134 45.037 45.100 -0.328 0.000 0.803 96 G HN 0.634 nan 8.290 nan 0.000 0.528 97 V N 1.659 121.089 119.914 -0.806 0.000 2.515 97 V HA -0.127 3.993 4.120 0.002 0.000 0.250 97 V C 2.683 178.666 176.094 -0.186 0.000 1.058 97 V CA 2.059 64.089 62.300 -0.450 0.000 1.064 97 V CB -0.103 31.462 31.823 -0.431 0.000 0.675 97 V HN 0.577 nan 8.190 nan 0.000 0.461 98 D N 0.485 120.635 120.400 -0.415 0.000 2.144 98 D HA -0.222 4.419 4.640 0.002 0.000 0.200 98 D C 1.764 178.018 176.300 -0.076 0.000 0.978 98 D CA 1.177 54.921 54.000 -0.426 0.000 0.833 98 D CB -0.185 40.119 40.800 -0.826 0.000 0.961 98 D HN 0.436 nan 8.370 nan 0.000 0.470 99 E N 0.180 120.334 120.200 -0.077 0.000 2.152 99 E HA -0.010 4.341 4.350 0.002 0.000 0.192 99 E C 2.218 178.875 176.600 0.095 0.000 0.983 99 E CA 0.147 56.588 56.400 0.067 0.000 0.818 99 E CB -0.018 29.680 29.700 -0.005 0.000 0.758 99 E HN 0.262 nan 8.360 nan 0.000 0.467 100 I N 0.349 120.924 120.570 0.007 0.000 2.202 100 I HA -0.182 3.988 4.170 0.002 0.000 0.242 100 I C 2.219 178.353 176.117 0.030 0.000 1.091 100 I CA 0.820 62.121 61.300 0.002 0.000 1.368 100 I CB -0.793 37.190 38.000 -0.028 0.000 1.058 100 I HN 0.219 nan 8.210 nan 0.000 0.410 101 L N 1.569 122.839 121.223 0.079 0.000 2.042 101 L HA -0.130 4.211 4.340 0.002 0.000 0.210 101 L C 2.531 179.440 176.870 0.064 0.000 1.076 101 L CA 2.246 57.147 54.840 0.101 0.000 0.749 101 L CB -0.820 41.365 42.059 0.211 0.000 0.893 101 L HN 0.183 nan 8.230 nan 0.000 0.432 102 A N -0.900 121.969 122.820 0.082 0.000 1.969 102 A HA -0.169 4.152 4.320 0.002 0.000 0.218 102 A C 2.215 179.666 177.584 -0.222 0.000 1.169 102 A CA 1.629 53.671 52.037 0.008 0.000 0.635 102 A CB -0.920 18.182 19.000 0.170 0.000 0.810 102 A HN 0.482 nan 8.150 nan 0.000 0.445 103 L N 0.810 121.915 121.223 -0.197 0.000 2.191 103 L HA -0.130 4.211 4.340 0.002 0.000 0.212 103 L C 2.681 179.475 176.870 -0.126 0.000 1.103 103 L CA 2.299 56.974 54.840 -0.276 0.000 0.769 103 L CB -0.447 41.521 42.059 -0.152 0.000 0.908 103 L HN 0.512 nan 8.230 nan 0.000 0.438 104 S N -1.286 114.376 115.700 -0.064 0.000 2.423 104 S HA -0.133 4.338 4.470 0.002 0.000 0.231 104 S C 1.974 176.558 174.600 -0.027 0.000 1.014 104 S CA 1.265 59.451 58.200 -0.024 0.000 0.965 104 S CB -0.742 62.455 63.200 -0.006 0.000 0.785 104 S HN 0.515 nan 8.310 nan 0.000 0.495 105 I N 1.101 121.643 120.570 -0.046 0.000 2.277 105 I HA -0.076 4.095 4.170 0.002 0.000 0.243 105 I C 2.426 178.536 176.117 -0.012 0.000 1.094 105 I CA 0.764 62.051 61.300 -0.022 0.000 1.393 105 I CB -0.405 37.587 38.000 -0.014 0.000 1.078 105 I HN 0.195 nan 8.210 nan 0.000 0.417 106 V N 1.122 120.992 119.914 -0.074 0.000 2.332 106 V HA -0.328 3.793 4.120 0.002 0.000 0.248 106 V C 1.918 178.064 176.094 0.087 0.000 1.055 106 V CA 2.340 64.642 62.300 0.002 0.000 1.038 106 V CB -1.057 30.727 31.823 -0.065 0.000 0.651 106 V HN 0.473 nan 8.190 nan 0.000 0.450 107 N N -0.187 118.566 118.700 0.088 0.000 2.348 107 N HA -0.150 4.591 4.740 0.002 0.000 0.185 107 N C 1.583 177.077 175.510 -0.027 0.000 1.019 107 N CA 0.984 54.084 53.050 0.084 0.000 0.880 107 N CB -0.153 38.390 38.487 0.094 0.000 0.965 107 N HN 0.345 nan 8.380 nan 0.000 0.437 108 V N -0.339 119.529 119.914 -0.078 0.000 2.568 108 V HA -0.219 3.902 4.120 0.002 0.000 0.253 108 V C 0.532 176.330 176.094 -0.493 0.000 1.072 108 V CA 1.498 63.640 62.300 -0.262 0.000 1.084 108 V CB -0.519 31.135 31.823 -0.281 0.000 0.676 108 V HN 0.413 nan 8.190 nan 0.000 0.469 109 Y N -0.281 119.993 120.300 -0.044 0.000 2.696 109 Y HA 0.560 5.111 4.550 0.003 0.000 0.260 109 Y C 1.111 176.951 175.900 -0.099 0.000 1.165 109 Y CA 0.037 58.084 58.100 -0.090 0.000 1.189 109 Y CB 0.508 38.935 38.460 -0.055 0.000 1.180 109 Y HN 0.279 nan 8.280 nan 0.000 0.538 110 G N 0.133 108.919 108.800 -0.023 0.000 2.756 110 G HA2 -0.253 3.708 3.960 0.002 0.000 0.678 110 G HA3 -0.253 3.708 3.960 0.002 0.000 0.678 110 G C 0.874 175.584 174.900 -0.317 0.000 1.349 110 G CA -0.170 44.865 45.100 -0.108 0.000 0.847 110 G HN 0.446 nan 8.290 nan 0.000 0.548 111 S N -0.716 114.622 115.700 -0.603 0.000 2.442 111 S HA -0.129 4.342 4.470 0.002 0.000 0.236 111 S C 2.524 176.621 174.600 -0.839 0.000 1.007 111 S CA 1.942 59.278 58.200 -1.440 0.000 0.965 111 S CB -0.539 62.061 63.200 -1.000 0.000 0.773 111 S HN 1.780 nan 8.310 nan 0.000 0.504 112 I N -0.720 119.645 120.570 -0.341 0.000 3.083 112 I HA 0.230 4.401 4.170 0.002 0.000 0.273 112 I C 1.849 177.925 176.117 -0.068 0.000 1.297 112 I CA 0.885 62.087 61.300 -0.164 0.000 1.452 112 I CB -0.702 37.243 38.000 -0.091 0.000 1.078 112 I HN 0.283 nan 8.210 nan 0.000 0.484 113 G N 0.106 108.875 108.800 -0.051 0.000 2.986 113 G HA2 0.038 3.999 3.960 0.002 0.000 0.213 113 G HA3 0.038 3.999 3.960 0.002 0.000 0.213 113 G C 1.032 176.105 174.900 0.288 0.000 1.156 113 G CA -0.155 45.014 45.100 0.116 0.000 0.763 113 G HN 0.247 nan 8.290 nan 0.000 0.547 114 F N 2.930 122.945 119.950 0.108 0.000 2.065 114 F HA -0.175 4.353 4.527 0.002 0.000 0.298 114 F C 3.125 179.038 175.800 0.188 0.000 1.112 114 F CA 1.600 59.690 58.000 0.151 0.000 1.212 114 F CB -1.377 37.685 39.000 0.103 0.000 0.975 114 F HN 0.250 nan 8.300 nan 0.000 0.476 115 T N -1.774 112.979 114.554 0.331 0.000 2.788 115 T HA -0.171 4.180 4.350 0.002 0.000 0.268 115 T C 1.761 176.611 174.700 0.250 0.000 1.044 115 T CA 1.463 63.698 62.100 0.225 0.000 1.139 115 T CB -0.562 68.378 68.868 0.120 0.000 0.867 115 T HN 0.086 nan 8.240 nan 0.000 0.454 116 N N 0.559 119.414 118.700 0.259 0.000 2.244 116 N HA -0.035 4.706 4.740 0.002 0.000 0.183 116 N C 1.460 177.187 175.510 0.361 0.000 1.016 116 N CA 0.932 54.169 53.050 0.312 0.000 0.866 116 N CB -0.569 38.073 38.487 0.258 0.000 0.980 116 N HN 0.565 nan 8.380 nan 0.000 0.430 117 Y N 1.182 121.603 120.300 0.201 0.000 2.114 117 Y HA -0.053 4.498 4.550 0.001 0.000 0.284 117 Y C 2.292 178.269 175.900 0.128 0.000 1.143 117 Y CA 1.865 60.058 58.100 0.156 0.000 1.135 117 Y CB -0.819 37.731 38.460 0.150 0.000 0.980 117 Y HN -0.010 nan 8.280 nan 0.000 0.499 118 G N -1.067 107.759 108.800 0.044 0.000 2.404 118 G HA2 -0.348 3.613 3.960 0.002 0.000 0.215 118 G HA3 -0.348 3.613 3.960 0.002 0.000 0.215 118 G C 1.635 176.549 174.900 0.024 0.000 1.174 118 G CA 0.953 45.998 45.100 -0.092 0.000 0.780 118 G HN 0.555 nan 8.290 nan 0.000 0.537 119 Y N 1.024 121.342 120.300 0.030 0.000 2.128 119 Y HA -0.060 4.490 4.550 0.001 0.000 0.284 119 Y C 2.417 178.365 175.900 0.079 0.000 1.154 119 Y CA 1.576 59.715 58.100 0.064 0.000 1.149 119 Y CB -0.324 38.201 38.460 0.107 0.000 0.976 119 Y HN 0.184 nan 8.280 nan 0.000 0.505 120 I N -0.037 120.531 120.570 -0.002 0.000 2.394 120 I HA -0.243 3.928 4.170 0.002 0.000 0.251 120 I C 1.939 177.968 176.117 -0.147 0.000 1.136 120 I CA 1.954 63.192 61.300 -0.102 0.000 1.425 120 I CB -0.288 37.768 38.000 0.093 0.000 1.079 120 I HN 0.308 nan 8.210 nan 0.000 0.425 121 D N 0.405 120.724 120.400 -0.134 0.000 2.178 121 D HA -0.201 4.440 4.640 0.002 0.000 0.202 121 D C 2.128 178.339 176.300 -0.147 0.000 0.974 121 D CA 1.172 55.077 54.000 -0.159 0.000 0.841 121 D CB 0.199 40.846 40.800 -0.255 0.000 0.953 121 D HN 0.034 nan 8.370 nan 0.000 0.478 122 K N -0.191 120.117 120.400 -0.154 0.000 2.098 122 K HA 0.045 4.366 4.320 0.002 0.000 0.203 122 K C 2.114 178.619 176.600 -0.157 0.000 1.051 122 K CA 0.427 56.637 56.287 -0.128 0.000 0.957 122 K CB -0.441 32.010 32.500 -0.082 0.000 0.738 122 K HN 0.127 nan 8.250 nan 0.000 0.447 123 V N 1.404 121.166 119.914 -0.254 0.000 2.548 123 V HA -0.107 4.014 4.120 0.002 0.000 0.249 123 V C 0.326 176.283 176.094 -0.229 0.000 1.055 123 V CA 0.606 62.754 62.300 -0.254 0.000 1.065 123 V CB -0.669 30.923 31.823 -0.384 0.000 0.681 123 V HN 0.443 nan 8.190 nan 0.000 0.462 124 K N -0.186 120.076 120.400 -0.230 0.000 3.451 124 K HA -0.171 4.150 4.320 0.002 0.000 0.273 124 K C -2.302 174.152 176.600 -0.243 0.000 0.944 124 K CA 0.306 56.476 56.287 -0.196 0.000 0.734 124 K CB -1.507 30.916 32.500 -0.128 0.000 1.437 124 K HN 0.474 nan 8.250 nan 0.000 0.454 125 P HA 0.124 nan 4.420 nan 0.000 0.276 125 P C 1.136 178.261 177.300 -0.292 0.000 1.261 125 P CA 0.676 63.508 63.100 -0.447 0.000 0.800 125 P CB 1.063 32.173 31.700 -0.983 0.000 1.066 126 G N 1.358 110.024 108.800 -0.223 0.000 2.672 126 G HA2 -0.388 3.573 3.960 0.002 0.000 0.324 126 G HA3 -0.388 3.573 3.960 0.002 0.000 0.324 126 G C 0.967 175.802 174.900 -0.108 0.000 1.286 126 G CA 0.681 45.699 45.100 -0.136 0.000 1.004 126 G HN 0.530 nan 8.290 nan 0.000 0.548 127 I N 1.322 121.840 120.570 -0.087 0.000 2.399 127 I HA -0.083 4.088 4.170 0.002 0.000 0.254 127 I C 2.643 178.702 176.117 -0.097 0.000 1.146 127 I CA 1.867 63.119 61.300 -0.080 0.000 1.412 127 I CB -0.299 37.664 38.000 -0.062 0.000 1.076 127 I HN 0.455 nan 8.210 nan 0.000 0.432 128 L N -0.081 121.080 121.223 -0.103 0.000 2.191 128 L HA -0.164 4.177 4.340 0.002 0.000 0.212 128 L C 2.578 179.393 176.870 -0.091 0.000 1.103 128 L CA 1.076 55.856 54.840 -0.099 0.000 0.769 128 L CB -0.922 41.074 42.059 -0.105 0.000 0.908 128 L HN 0.332 nan 8.230 nan 0.000 0.438 129 A N 0.280 123.043 122.820 -0.095 0.000 1.929 129 A HA -0.162 4.159 4.320 0.002 0.000 0.216 129 A C 2.287 179.839 177.584 -0.053 0.000 1.176 129 A CA 1.231 53.225 52.037 -0.071 0.000 0.628 129 A CB -0.205 18.749 19.000 -0.076 0.000 0.816 129 A HN 0.315 nan 8.150 nan 0.000 0.444 130 K N -0.318 120.040 120.400 -0.071 0.000 2.211 130 K HA 0.088 4.409 4.320 0.002 0.000 0.203 130 K C 1.293 177.829 176.600 -0.107 0.000 1.050 130 K CA 0.845 57.090 56.287 -0.070 0.000 0.945 130 K CB -0.216 32.238 32.500 -0.077 0.000 0.732 130 K HN 0.439 nan 8.250 nan 0.000 0.451 131 L N 0.364 121.492 121.223 -0.157 0.000 2.558 131 L HA 0.011 4.352 4.340 0.002 0.000 0.225 131 L C 1.033 177.875 176.870 -0.047 0.000 1.128 131 L CA 0.235 54.918 54.840 -0.261 0.000 0.868 131 L CB -0.065 41.812 42.059 -0.303 0.000 1.006 131 L HN 0.100 nan 8.230 nan 0.000 0.454 132 N N -0.102 118.611 118.700 0.022 0.000 2.389 132 N HA 0.025 4.766 4.740 0.002 0.000 0.260 132 N C 1.053 176.712 175.510 0.248 0.000 1.191 132 N CA 0.030 53.174 53.050 0.157 0.000 0.885 132 N CB 0.343 38.881 38.487 0.086 0.000 1.162 132 N HN 0.170 nan 8.380 nan 0.000 0.512 133 E N -0.721 119.590 120.200 0.186 0.000 2.170 133 E HA -0.034 4.317 4.350 0.002 0.000 0.191 133 E C -0.379 176.370 176.600 0.249 0.000 0.981 133 E CA 0.300 56.796 56.400 0.161 0.000 0.830 133 E CB 0.009 29.760 29.700 0.085 0.000 0.775 133 E HN 0.466 nan 8.360 nan 0.000 0.470 134 H N 0.862 119.951 119.070 0.031 0.000 2.677 134 H HA -0.117 4.440 4.556 0.001 0.000 0.321 134 H C 0.174 175.507 175.328 0.007 0.000 1.171 134 H CA 0.851 56.908 56.048 0.015 0.000 1.139 134 H CB -1.677 28.086 29.762 0.002 0.000 1.515 134 H HN 0.369 nan 8.280 nan 0.000 0.423 135 D N -1.138 119.309 120.400 0.078 0.000 2.378 135 D HA 0.078 4.718 4.640 0.002 0.000 0.227 135 D C 2.017 178.335 176.300 0.029 0.000 1.012 135 D CA 0.958 54.987 54.000 0.049 0.000 0.905 135 D CB -0.133 40.687 40.800 0.034 0.000 0.895 135 D HN 0.708 nan 8.370 nan 0.000 0.532 136 G N 0.494 109.306 108.800 0.021 0.000 2.217 136 G HA2 -0.329 3.632 3.960 0.002 0.000 0.246 136 G HA3 -0.329 3.632 3.960 0.002 0.000 0.246 136 G C 0.934 175.824 174.900 -0.017 0.000 0.990 136 G CA 0.477 45.581 45.100 0.005 0.000 0.627 136 G HN 0.592 nan 8.290 nan 0.000 0.522 137 I N -2.341 118.214 120.570 -0.025 0.000 3.565 137 I HA 0.755 4.926 4.170 0.002 0.000 0.287 137 I C 1.274 177.350 176.117 -0.069 0.000 1.193 137 I CA 0.491 61.770 61.300 -0.035 0.000 1.402 137 I CB 0.059 38.048 38.000 -0.018 0.000 1.284 137 I HN 0.438 nan 8.210 nan 0.000 0.454 138 A N 2.156 124.926 122.820 -0.083 0.000 2.331 138 A HA 0.682 5.003 4.320 0.002 0.000 0.283 138 A C -0.360 177.058 177.584 -0.277 0.000 1.142 138 A CA -0.236 51.696 52.037 -0.175 0.000 0.812 138 A CB 0.848 19.789 19.000 -0.098 0.000 1.074 138 A HN 0.158 nan 8.150 nan 0.000 0.497 139 V N 3.866 123.528 119.914 -0.420 0.000 2.487 139 V HA 0.390 4.510 4.120 0.002 0.000 0.298 139 V C -0.235 175.539 176.094 -0.533 0.000 1.028 139 V CA -0.442 61.640 62.300 -0.363 0.000 0.860 139 V CB 1.318 33.022 31.823 -0.198 0.000 0.991 139 V HN 0.979 nan 8.190 nan 0.000 0.427 140 H N 2.294 121.291 119.070 -0.121 0.000 2.637 140 H HA 0.147 4.704 4.556 0.002 0.000 0.245 140 H C 1.405 176.697 175.328 -0.060 0.000 1.190 140 H CA -0.022 55.980 56.048 -0.078 0.000 0.934 140 H CB 0.893 30.601 29.762 -0.089 0.000 1.950 140 H HN 0.620 nan 8.280 nan 0.000 0.614 141 T N 0.076 114.635 114.554 0.008 0.000 2.699 141 T HA -0.149 4.202 4.350 0.002 0.000 0.268 141 T C 1.621 176.243 174.700 -0.130 0.000 1.036 141 T CA 1.595 63.657 62.100 -0.063 0.000 1.147 141 T CB -0.115 68.697 68.868 -0.094 0.000 0.862 141 T HN 0.220 nan 8.240 nan 0.000 0.446 142 F N -0.198 119.773 119.950 0.034 0.000 2.374 142 F HA 0.272 4.800 4.527 0.001 0.000 0.291 142 F C 1.899 177.716 175.800 0.029 0.000 1.084 142 F CA -0.101 57.923 58.000 0.039 0.000 1.413 142 F CB -0.325 38.681 39.000 0.010 0.000 1.099 142 F HN 0.022 nan 8.300 nan 0.000 0.534 143 L N 1.046 122.386 121.223 0.196 0.000 2.083 143 L HA -0.202 4.139 4.340 0.002 0.000 0.209 143 L C 2.013 178.928 176.870 0.075 0.000 1.083 143 L CA 1.995 56.904 54.840 0.115 0.000 0.752 143 L CB -0.995 41.139 42.059 0.125 0.000 0.899 143 L HN 0.205 nan 8.230 nan 0.000 0.433 144 D N -1.571 118.867 120.400 0.063 0.000 2.117 144 D HA -0.229 4.412 4.640 0.002 0.000 0.197 144 D C 1.580 177.915 176.300 0.058 0.000 0.987 144 D CA 1.695 55.711 54.000 0.027 0.000 0.829 144 D CB -0.796 40.011 40.800 0.012 0.000 0.961 144 D HN 0.412 nan 8.370 nan 0.000 0.460 145 D N 0.348 120.798 120.400 0.084 0.000 2.117 145 D HA -0.069 4.572 4.640 0.002 0.000 0.198 145 D C 2.394 178.829 176.300 0.225 0.000 0.982 145 D CA 0.614 54.719 54.000 0.175 0.000 0.828 145 D CB -0.019 40.881 40.800 0.167 0.000 0.967 145 D HN 0.316 nan 8.370 nan 0.000 0.464 146 I N 1.013 121.676 120.570 0.154 0.000 2.163 146 I HA -0.245 3.926 4.170 0.002 0.000 0.243 146 I C 2.558 178.739 176.117 0.107 0.000 1.085 146 I CA 0.778 62.151 61.300 0.122 0.000 1.347 146 I CB -0.165 37.893 38.000 0.096 0.000 1.044 146 I HN -0.125 nan 8.210 nan 0.000 0.408 147 V N 0.864 120.831 119.914 0.088 0.000 2.307 147 V HA -0.206 3.915 4.120 0.002 0.000 0.245 147 V C 2.577 178.733 176.094 0.103 0.000 1.045 147 V CA 2.171 64.514 62.300 0.071 0.000 1.024 147 V CB -1.406 30.434 31.823 0.029 0.000 0.651 147 V HN 0.577 nan 8.190 nan 0.000 0.449 148 G N -0.444 108.437 108.800 0.135 0.000 2.422 148 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 148 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 148 G C 1.741 176.810 174.900 0.283 0.000 1.146 148 G CA 1.052 46.267 45.100 0.191 0.000 0.769 148 G HN 0.608 nan 8.290 nan 0.000 0.547 149 A N 0.614 123.598 122.820 0.274 0.000 1.930 149 A HA 0.128 4.449 4.320 0.002 0.000 0.217 149 A C 2.377 180.016 177.584 0.091 0.000 1.175 149 A CA 1.073 53.168 52.037 0.096 0.000 0.627 149 A CB -0.296 18.644 19.000 -0.100 0.000 0.815 149 A HN 0.366 nan 8.150 nan 0.000 0.443 150 I N -0.234 120.398 120.570 0.103 0.000 2.226 150 I HA -0.274 3.897 4.170 0.002 0.000 0.245 150 I C 2.951 179.138 176.117 0.117 0.000 1.100 150 I CA 0.983 62.346 61.300 0.105 0.000 1.374 150 I CB -0.277 37.778 38.000 0.092 0.000 1.057 150 I HN 0.363 nan 8.210 nan 0.000 0.413 151 A N 0.725 123.620 122.820 0.126 0.000 1.877 151 A HA -0.165 4.156 4.320 0.002 0.000 0.216 151 A C 2.542 180.217 177.584 0.151 0.000 1.186 151 A CA 1.871 53.988 52.037 0.134 0.000 0.620 151 A CB -0.856 18.229 19.000 0.142 0.000 0.822 151 A HN 0.422 nan 8.150 nan 0.000 0.443 152 A N -0.243 122.685 122.820 0.180 0.000 1.902 152 A HA 0.186 4.507 4.320 0.002 0.000 0.217 152 A C 2.491 180.165 177.584 0.150 0.000 1.181 152 A CA 2.038 54.190 52.037 0.192 0.000 0.623 152 A CB -0.961 18.191 19.000 0.254 0.000 0.818 152 A HN 1.031 nan 8.150 nan 0.000 0.443 153 A N -0.124 122.783 122.820 0.145 0.000 1.898 153 A HA 0.186 4.507 4.320 0.002 0.000 0.216 153 A C 2.499 180.124 177.584 0.068 0.000 1.181 153 A CA 2.003 54.150 52.037 0.185 0.000 0.620 153 A CB -0.991 18.160 19.000 0.251 0.000 0.819 153 A HN 1.031 nan 8.150 nan 0.000 0.442 154 A N -0.144 122.708 122.820 0.055 0.000 1.933 154 A HA 0.175 4.496 4.320 0.002 0.000 0.218 154 A C 2.474 180.044 177.584 -0.023 0.000 1.175 154 A CA 1.997 54.024 52.037 -0.016 0.000 0.628 154 A CB -0.945 18.086 19.000 0.052 0.000 0.814 154 A HN 1.048 nan 8.150 nan 0.000 0.444 155 A N -0.802 122.047 122.820 0.049 0.000 1.972 155 A HA -0.079 4.242 4.320 0.002 0.000 0.219 155 A C 2.459 180.068 177.584 0.041 0.000 1.169 155 A CA 2.103 54.182 52.037 0.070 0.000 0.635 155 A CB -0.803 18.269 19.000 0.121 0.000 0.810 155 A HN 0.584 nan 8.150 nan 0.000 0.446 156 S N -0.631 115.089 115.700 0.032 0.000 2.368 156 S HA -0.178 4.293 4.470 0.002 0.000 0.224 156 S C 2.218 176.842 174.600 0.040 0.000 1.029 156 S CA 1.374 59.614 58.200 0.068 0.000 0.988 156 S CB -0.377 62.899 63.200 0.127 0.000 0.838 156 S HN 0.627 nan 8.310 nan 0.000 0.462 157 R N 0.383 120.713 120.500 -0.284 0.000 2.081 157 R HA -0.024 4.317 4.340 0.002 0.000 0.235 157 R C 2.494 178.727 176.300 -0.111 0.000 1.131 157 R CA 1.556 57.370 56.100 -0.477 0.000 0.960 157 R CB -0.516 29.188 30.300 -0.994 0.000 0.856 157 R HN 0.557 nan 8.270 nan 0.000 0.436 158 L N 0.344 121.538 121.223 -0.049 0.000 2.017 158 L HA -0.136 4.205 4.340 0.002 0.000 0.208 158 L C 2.418 179.377 176.870 0.148 0.000 1.073 158 L CA 1.763 56.642 54.840 0.064 0.000 0.745 158 L CB -0.473 41.624 42.059 0.062 0.000 0.894 158 L HN 0.320 nan 8.230 nan 0.000 0.432 159 A N -0.720 122.142 122.820 0.071 0.000 1.917 159 A HA -0.318 4.003 4.320 0.002 0.000 0.219 159 A C 1.888 179.513 177.584 0.067 0.000 1.182 159 A CA 2.154 54.196 52.037 0.008 0.000 0.633 159 A CB -1.129 17.829 19.000 -0.070 0.000 0.819 159 A HN 0.680 nan 8.150 nan 0.000 0.448 160 H N -0.363 118.745 119.070 0.064 0.000 2.491 160 H HA 0.028 4.585 4.556 0.001 0.000 0.290 160 H C 2.146 177.561 175.328 0.145 0.000 1.050 160 H CA 1.258 57.358 56.048 0.087 0.000 1.309 160 H CB 0.012 29.798 29.762 0.040 0.000 1.392 160 H HN 0.451 nan 8.280 nan 0.000 0.554 161 S N -0.016 115.839 115.700 0.258 0.000 2.584 161 S HA -0.114 4.357 4.470 0.002 0.000 0.240 161 S C 0.406 175.048 174.600 0.069 0.000 0.975 161 S CA 0.696 58.973 58.200 0.128 0.000 0.949 161 S CB -0.167 63.053 63.200 0.034 0.000 0.761 161 S HN 0.479 nan 8.310 nan 0.000 0.536 162 Y N -0.971 119.361 120.300 0.053 0.000 2.467 162 Y HA 0.307 4.859 4.550 0.002 0.000 0.250 162 Y C 1.519 177.415 175.900 -0.008 0.000 1.155 162 Y CA -0.162 57.961 58.100 0.038 0.000 1.249 162 Y CB 0.157 38.672 38.460 0.093 0.000 1.146 162 Y HN 0.300 nan 8.280 nan 0.000 0.524 163 H N -2.414 116.728 119.070 0.121 0.000 3.207 163 H HA 0.204 4.761 4.556 0.002 0.000 0.237 163 H C -0.192 175.171 175.328 0.058 0.000 0.959 163 H CA 0.134 56.222 56.048 0.067 0.000 1.091 163 H CB 0.819 30.602 29.762 0.035 0.000 1.447 163 H HN -0.035 nan 8.280 nan 0.000 0.477 164 D N 0.000 120.521 120.400 0.202 0.000 6.856 164 D HA 0.000 4.641 4.640 0.002 0.000 0.175 164 D CA 0.000 54.084 54.000 0.140 0.000 0.868 164 D CB 0.000 40.915 40.800 0.191 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683