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 2amj_1_A DATA FIRST_RESID 12 DATA SEQUENCE SSNILIINGA KXXXXXXGQL NDTLTEVADG TLRDLGHDVR IVRADSDYDV DATA SEQUENCE KAEVQNFLWA DVVIWQXPGW WXGAPWTVKK YIDDVFTEGH GTLYASDGRX DATA SEQUENCE XXXXXXKYGS GGLVQGKKYX LSLTWNAPXE AFTEKDQFFH GVGVDGVYLP DATA SEQUENCE FHKANQFLGX EPLPTFIAND VIKXPDVPRY TEEYRKHLVE IFG 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.693 174.600 0.155 0.000 1.055 12 S CA 0.000 58.277 58.200 0.129 0.000 1.107 12 S CB 0.000 63.207 63.200 0.011 0.000 0.593 13 S N 3.257 119.129 115.700 0.287 0.000 2.648 13 S HA 0.551 5.043 4.470 0.037 0.000 0.305 13 S C -0.381 174.095 174.600 -0.206 0.000 1.094 13 S CA -0.938 57.219 58.200 -0.072 0.000 0.983 13 S CB 1.267 64.351 63.200 -0.194 0.000 1.101 13 S HN 0.784 nan 8.310 nan 0.000 0.514 14 N N 1.089 119.525 118.700 -0.439 0.000 2.419 14 N HA 0.418 5.180 4.740 0.037 0.000 0.264 14 N C -1.106 174.034 175.510 -0.616 0.000 1.031 14 N CA -0.123 52.441 53.050 -0.810 0.000 0.951 14 N CB 0.611 38.047 38.487 -1.751 0.000 1.101 14 N HN 0.413 nan 8.380 nan 0.000 0.488 15 I N 2.820 123.202 120.570 -0.313 0.000 2.406 15 I HA 0.277 4.469 4.170 0.037 0.000 0.290 15 I C -0.789 175.357 176.117 0.049 0.000 0.999 15 I CA -0.936 60.242 61.300 -0.203 0.000 1.124 15 I CB 1.705 39.508 38.000 -0.328 0.000 1.289 15 I HN 0.272 nan 8.210 nan 0.000 0.441 16 L N 8.119 129.333 121.223 -0.016 0.000 2.296 16 L HA 0.593 4.955 4.340 0.037 0.000 0.286 16 L C -0.839 175.916 176.870 -0.192 0.000 1.023 16 L CA 0.015 54.834 54.840 -0.035 0.000 0.812 16 L CB 1.008 42.978 42.059 -0.149 0.000 1.223 16 L HN 0.414 nan 8.230 nan 0.000 0.421 17 I N 6.379 126.851 120.570 -0.163 0.000 2.362 17 I HA 0.346 4.538 4.170 0.037 0.000 0.289 17 I C -0.628 175.349 176.117 -0.234 0.000 0.994 17 I CA -0.604 60.587 61.300 -0.181 0.000 1.158 17 I CB 1.501 39.446 38.000 -0.092 0.000 1.315 17 I HN 0.403 nan 8.210 nan 0.000 0.451 18 I N 5.707 126.071 120.570 -0.343 0.000 2.297 18 I HA 0.164 4.356 4.170 0.037 0.000 0.291 18 I C 0.217 176.228 176.117 -0.177 0.000 1.033 18 I CA -0.130 60.945 61.300 -0.376 0.000 1.253 18 I CB 0.648 38.244 38.000 -0.674 0.000 1.396 18 I HN 0.659 nan 8.210 nan 0.000 0.476 19 N N 4.614 123.232 118.700 -0.137 0.000 2.420 19 N HA 0.255 5.017 4.740 0.037 0.000 0.249 19 N C 0.960 176.427 175.510 -0.071 0.000 1.033 19 N CA -0.219 52.789 53.050 -0.071 0.000 0.944 19 N CB 1.051 39.507 38.487 -0.053 0.000 1.113 19 N HN 0.818 nan 8.380 nan 0.000 0.502 20 G N 2.308 111.083 108.800 -0.042 0.000 3.314 20 G HA2 0.160 4.143 3.960 0.037 0.000 0.238 20 G HA3 0.160 4.143 3.960 0.037 0.000 0.238 20 G C 0.493 175.339 174.900 -0.089 0.000 1.184 20 G CA -0.248 44.812 45.100 -0.065 0.000 0.806 20 G HN 0.714 nan 8.290 nan 0.000 0.536 21 A N 0.505 123.291 122.820 -0.056 0.000 2.540 21 A HA 0.506 4.848 4.320 0.037 0.000 0.239 21 A C 0.620 178.159 177.584 -0.074 0.000 1.061 21 A CA 0.417 52.432 52.037 -0.036 0.000 0.758 21 A CB 0.556 19.550 19.000 -0.011 0.000 0.991 21 A HN 0.288 nan 8.150 nan 0.000 0.502 30 Q N 0.129 119.957 119.800 0.047 0.000 2.170 30 Q HA -0.047 4.316 4.340 0.037 0.000 0.203 30 Q C 2.265 178.295 176.000 0.049 0.000 0.976 30 Q CA 1.782 57.611 55.803 0.044 0.000 0.858 30 Q CB -0.114 28.650 28.738 0.043 0.000 0.907 30 Q HN 0.550 nan 8.270 nan 0.000 0.433 31 L N 0.389 121.645 121.223 0.054 0.000 2.012 31 L HA -0.153 4.209 4.340 0.037 0.000 0.210 31 L C 1.393 178.292 176.870 0.048 0.000 1.073 31 L CA 2.221 57.099 54.840 0.063 0.000 0.748 31 L CB -0.845 41.251 42.059 0.062 0.000 0.891 31 L HN 0.258 nan 8.230 nan 0.000 0.431 32 N N -0.500 118.219 118.700 0.032 0.000 2.244 32 N HA -0.162 4.600 4.740 0.037 0.000 0.183 32 N C 1.413 176.937 175.510 0.023 0.000 1.016 32 N CA 1.204 54.264 53.050 0.017 0.000 0.866 32 N CB -0.140 38.353 38.487 0.010 0.000 0.980 32 N HN 0.401 nan 8.380 nan 0.000 0.430 33 D N -0.561 119.856 120.400 0.028 0.000 2.097 33 D HA -0.071 4.591 4.640 0.037 0.000 0.197 33 D C 1.794 178.118 176.300 0.039 0.000 0.984 33 D CA 1.122 55.137 54.000 0.026 0.000 0.826 33 D CB -0.541 40.274 40.800 0.025 0.000 0.973 33 D HN 0.149 nan 8.370 nan 0.000 0.460 34 T N 0.895 115.480 114.554 0.051 0.000 2.684 34 T HA -0.090 4.282 4.350 0.037 0.000 0.267 34 T C 2.125 176.878 174.700 0.089 0.000 1.036 34 T CA 0.662 62.801 62.100 0.065 0.000 1.148 34 T CB -0.275 68.638 68.868 0.075 0.000 0.863 34 T HN 0.119 nan 8.240 nan 0.000 0.436 35 L N 0.570 121.849 121.223 0.094 0.000 2.201 35 L HA -0.072 4.290 4.340 0.037 0.000 0.212 35 L C 2.830 179.807 176.870 0.178 0.000 1.105 35 L CA 0.944 55.868 54.840 0.141 0.000 0.775 35 L CB -0.825 41.248 42.059 0.023 0.000 0.913 35 L HN 0.281 nan 8.230 nan 0.000 0.440 36 T N -0.635 113.978 114.554 0.097 0.000 2.777 36 T HA -0.168 4.204 4.350 0.037 0.000 0.266 36 T C 1.723 176.464 174.700 0.068 0.000 1.040 36 T CA 1.282 63.428 62.100 0.078 0.000 1.141 36 T CB -0.079 68.806 68.868 0.028 0.000 0.868 36 T HN 0.387 nan 8.240 nan 0.000 0.444 37 E N 0.447 120.681 120.200 0.057 0.000 2.058 37 E HA -0.104 4.268 4.350 0.037 0.000 0.194 37 E C 2.351 178.973 176.600 0.037 0.000 0.997 37 E CA 0.994 57.416 56.400 0.038 0.000 0.801 37 E CB -0.274 29.447 29.700 0.035 0.000 0.746 37 E HN 0.214 nan 8.360 nan 0.000 0.450 38 V N 1.414 121.370 119.914 0.069 0.000 2.287 38 V HA -0.323 3.819 4.120 0.037 0.000 0.248 38 V C 2.326 178.404 176.094 -0.027 0.000 1.053 38 V CA 1.997 64.324 62.300 0.045 0.000 1.027 38 V CB -0.780 31.117 31.823 0.123 0.000 0.646 38 V HN 0.356 nan 8.190 nan 0.000 0.447 39 A N 0.056 122.885 122.820 0.013 0.000 1.877 39 A HA -0.315 4.027 4.320 0.037 0.000 0.216 39 A C 2.053 179.588 177.584 -0.082 0.000 1.186 39 A CA 2.258 54.239 52.037 -0.093 0.000 0.620 39 A CB -0.778 18.256 19.000 0.055 0.000 0.822 39 A HN 0.668 nan 8.150 nan 0.000 0.443 40 D N -1.003 119.378 120.400 -0.032 0.000 2.097 40 D HA -0.048 4.614 4.640 0.037 0.000 0.195 40 D C 1.936 178.216 176.300 -0.033 0.000 0.989 40 D CA 1.745 55.726 54.000 -0.032 0.000 0.827 40 D CB -0.377 40.414 40.800 -0.014 0.000 0.966 40 D HN 0.307 nan 8.370 nan 0.000 0.456 41 G N -1.073 107.710 108.800 -0.028 0.000 2.402 41 G HA2 -0.215 3.767 3.960 0.037 0.000 0.216 41 G HA3 -0.215 3.767 3.960 0.037 0.000 0.216 41 G C 1.725 176.602 174.900 -0.039 0.000 1.162 41 G CA 1.289 46.373 45.100 -0.027 0.000 0.777 41 G HN 0.283 nan 8.290 nan 0.000 0.539 42 T N 1.504 116.021 114.554 -0.060 0.000 2.737 42 T HA -0.014 4.358 4.350 0.037 0.000 0.265 42 T C 2.453 177.124 174.700 -0.048 0.000 1.038 42 T CA 0.912 62.972 62.100 -0.068 0.000 1.144 42 T CB -0.225 68.574 68.868 -0.115 0.000 0.866 42 T HN 0.142 nan 8.240 nan 0.000 0.434 43 L N 0.421 121.608 121.223 -0.060 0.000 2.046 43 L HA -0.059 4.303 4.340 0.037 0.000 0.208 43 L C 2.913 179.799 176.870 0.027 0.000 1.077 43 L CA 1.310 56.151 54.840 0.001 0.000 0.747 43 L CB -0.549 41.436 42.059 -0.124 0.000 0.896 43 L HN 0.145 nan 8.230 nan 0.000 0.432 44 R N -0.024 120.470 120.500 -0.010 0.000 2.092 44 R HA -0.122 4.240 4.340 0.037 0.000 0.231 44 R C 1.658 177.930 176.300 -0.047 0.000 1.119 44 R CA 1.180 57.271 56.100 -0.014 0.000 0.970 44 R CB -0.359 29.936 30.300 -0.008 0.000 0.864 44 R HN 0.394 nan 8.270 nan 0.000 0.440 45 D N 0.758 121.131 120.400 -0.046 0.000 2.310 45 D HA -0.078 4.584 4.640 0.037 0.000 0.212 45 D C 1.453 177.705 176.300 -0.080 0.000 0.965 45 D CA 0.893 54.861 54.000 -0.053 0.000 0.879 45 D CB 0.178 40.953 40.800 -0.041 0.000 0.921 45 D HN 0.233 nan 8.370 nan 0.000 0.510 46 L N -0.779 120.376 121.223 -0.114 0.000 2.628 46 L HA 0.225 4.587 4.340 0.037 0.000 0.229 46 L C 1.476 178.116 176.870 -0.384 0.000 1.137 46 L CA 0.187 54.911 54.840 -0.193 0.000 0.909 46 L CB 0.277 42.259 42.059 -0.128 0.000 1.137 46 L HN 0.057 nan 8.230 nan 0.000 0.470 47 G N -1.014 107.614 108.800 -0.286 0.000 2.176 47 G HA2 -0.210 3.772 3.960 0.037 0.000 0.232 47 G HA3 -0.210 3.772 3.960 0.037 0.000 0.232 47 G C 0.233 174.985 174.900 -0.247 0.000 0.986 47 G CA -0.397 44.546 45.100 -0.262 0.000 0.643 47 G HN 0.376 nan 8.290 nan 0.000 0.522 48 H N 0.927 119.967 119.070 -0.050 0.000 2.505 48 H HA 0.514 5.092 4.556 0.038 0.000 0.355 48 H C -0.467 174.839 175.328 -0.036 0.000 1.179 48 H CA -0.198 55.809 56.048 -0.069 0.000 1.343 48 H CB 0.883 30.568 29.762 -0.128 0.000 1.501 48 H HN 0.162 nan 8.280 nan 0.000 0.569 49 D N 0.926 121.402 120.400 0.127 0.000 2.175 49 D HA 0.342 5.004 4.640 0.037 0.000 0.248 49 D C -0.303 176.128 176.300 0.218 0.000 1.047 49 D CA -0.372 53.732 54.000 0.174 0.000 0.883 49 D CB 1.871 42.834 40.800 0.270 0.000 1.180 49 D HN 0.088 nan 8.370 nan 0.000 0.438 50 V N 2.589 122.629 119.914 0.209 0.000 2.789 50 V HA 0.547 4.689 4.120 0.037 0.000 0.311 50 V C -0.080 176.082 176.094 0.113 0.000 1.073 50 V CA -0.815 61.585 62.300 0.168 0.000 0.921 50 V CB 2.385 34.230 31.823 0.037 0.000 1.009 50 V HN 0.368 nan 8.190 nan 0.000 0.426 51 R N 3.478 124.019 120.500 0.069 0.000 2.686 51 R HA 0.707 5.069 4.340 0.037 0.000 0.283 51 R C -1.653 174.600 176.300 -0.078 0.000 0.978 51 R CA -0.784 55.252 56.100 -0.107 0.000 0.897 51 R CB 2.314 32.401 30.300 -0.355 0.000 1.192 51 R HN 0.459 nan 8.270 nan 0.000 0.457 52 I N 2.701 123.219 120.570 -0.087 0.000 2.509 52 I HA 0.429 4.621 4.170 0.037 0.000 0.293 52 I C -0.643 175.430 176.117 -0.074 0.000 1.020 52 I CA -0.840 60.414 61.300 -0.078 0.000 1.088 52 I CB 1.879 39.848 38.000 -0.052 0.000 1.267 52 I HN 0.308 nan 8.210 nan 0.000 0.430 53 V N 7.026 126.887 119.914 -0.087 0.000 2.686 53 V HA 0.505 4.647 4.120 0.037 0.000 0.306 53 V C -0.447 175.600 176.094 -0.078 0.000 1.065 53 V CA -0.739 61.530 62.300 -0.052 0.000 0.894 53 V CB 2.621 34.432 31.823 -0.018 0.000 1.004 53 V HN 0.853 nan 8.190 nan 0.000 0.424 54 R N 4.814 125.304 120.500 -0.017 0.000 2.234 54 R HA 0.608 4.970 4.340 0.037 0.000 0.324 54 R C 1.123 177.428 176.300 0.009 0.000 1.054 54 R CA 0.541 56.627 56.100 -0.022 0.000 0.912 54 R CB 1.538 31.841 30.300 0.005 0.000 1.030 54 R HN 0.944 nan 8.270 nan 0.000 0.455 55 A N 3.405 126.177 122.820 -0.079 0.000 1.933 55 A HA -0.140 4.202 4.320 0.037 0.000 0.218 55 A C 0.927 178.578 177.584 0.111 0.000 1.175 55 A CA 1.377 53.387 52.037 -0.044 0.000 0.628 55 A CB -0.172 18.745 19.000 -0.139 0.000 0.814 55 A HN 0.773 nan 8.150 nan 0.000 0.444 56 D N 0.376 120.764 120.400 -0.020 0.000 2.619 56 D HA 0.355 5.017 4.640 0.037 0.000 0.224 56 D C -0.051 176.257 176.300 0.012 0.000 1.133 56 D CA 0.693 54.649 54.000 -0.073 0.000 1.017 56 D CB -0.360 40.335 40.800 -0.175 0.000 1.077 56 D HN 0.395 nan 8.370 nan 0.000 0.503 57 S N 0.705 116.466 115.700 0.102 0.000 2.672 57 S HA 0.283 4.775 4.470 0.037 0.000 0.271 57 S C -0.571 174.015 174.600 -0.024 0.000 1.171 57 S CA -1.023 57.219 58.200 0.070 0.000 0.817 57 S CB 1.329 64.598 63.200 0.116 0.000 1.150 57 S HN -0.032 nan 8.310 nan 0.000 0.478 58 D N 1.409 121.767 120.400 -0.070 0.000 2.896 58 D HA 0.264 4.926 4.640 0.037 0.000 0.240 58 D C -0.003 176.183 176.300 -0.190 0.000 1.193 58 D CA -0.602 53.276 54.000 -0.203 0.000 0.983 58 D CB -1.075 39.661 40.800 -0.105 0.000 1.074 58 D HN 0.486 nan 8.370 nan 0.000 0.496 59 Y N -0.649 119.692 120.300 0.068 0.000 2.459 59 Y HA 0.295 4.866 4.550 0.034 0.000 0.349 59 Y C 0.341 176.268 175.900 0.045 0.000 1.266 59 Y CA -1.092 57.054 58.100 0.077 0.000 1.483 59 Y CB 0.190 38.739 38.460 0.149 0.000 1.362 59 Y HN -0.022 nan 8.280 nan 0.000 0.628 60 D N 0.989 121.539 120.400 0.251 0.000 2.329 60 D HA 0.298 4.960 4.640 0.037 0.000 0.232 60 D C 0.838 177.258 176.300 0.201 0.000 1.088 60 D CA -0.615 53.478 54.000 0.154 0.000 0.835 60 D CB 1.402 42.258 40.800 0.092 0.000 1.078 60 D HN 0.582 nan 8.370 nan 0.000 0.495 61 V N 2.545 122.566 119.914 0.178 0.000 2.392 61 V HA -0.247 3.895 4.120 0.037 0.000 0.249 61 V C 1.898 178.030 176.094 0.063 0.000 1.059 61 V CA 1.265 63.633 62.300 0.112 0.000 1.051 61 V CB -0.732 31.142 31.823 0.085 0.000 0.658 61 V HN 0.489 nan 8.190 nan 0.000 0.455 62 K N 1.207 121.645 120.400 0.063 0.000 2.097 62 K HA 0.058 4.400 4.320 0.037 0.000 0.205 62 K C 2.482 179.120 176.600 0.063 0.000 1.050 62 K CA 1.421 57.739 56.287 0.051 0.000 0.938 62 K CB -0.526 31.998 32.500 0.040 0.000 0.718 62 K HN 0.563 nan 8.250 nan 0.000 0.442 63 A N 1.833 124.696 122.820 0.073 0.000 1.902 63 A HA -0.185 4.158 4.320 0.037 0.000 0.217 63 A C 1.925 179.572 177.584 0.104 0.000 1.181 63 A CA 1.463 53.544 52.037 0.073 0.000 0.623 63 A CB -0.253 18.790 19.000 0.072 0.000 0.818 63 A HN 0.153 nan 8.150 nan 0.000 0.443 64 E N -0.122 120.154 120.200 0.126 0.000 2.106 64 E HA -0.096 4.276 4.350 0.037 0.000 0.192 64 E C 2.176 178.935 176.600 0.264 0.000 0.984 64 E CA 1.155 57.672 56.400 0.194 0.000 0.806 64 E CB -0.737 29.000 29.700 0.061 0.000 0.750 64 E HN 0.375 nan 8.360 nan 0.000 0.458 65 V N 1.767 121.762 119.914 0.134 0.000 2.407 65 V HA -0.236 3.906 4.120 0.037 0.000 0.248 65 V C 2.344 178.558 176.094 0.201 0.000 1.055 65 V CA 1.508 63.882 62.300 0.124 0.000 1.049 65 V CB -0.370 31.484 31.823 0.050 0.000 0.662 65 V HN 0.208 nan 8.190 nan 0.000 0.455 66 Q N -0.314 119.580 119.800 0.157 0.000 2.224 66 Q HA -0.121 4.241 4.340 0.037 0.000 0.203 66 Q C 2.111 178.231 176.000 0.200 0.000 0.970 66 Q CA 1.022 56.914 55.803 0.148 0.000 0.865 66 Q CB -0.577 28.213 28.738 0.086 0.000 0.922 66 Q HN 0.614 nan 8.270 nan 0.000 0.445 67 N N -0.029 118.799 118.700 0.214 0.000 2.142 67 N HA -0.063 4.699 4.740 0.037 0.000 0.186 67 N C 1.626 177.315 175.510 0.297 0.000 1.023 67 N CA 0.778 53.947 53.050 0.198 0.000 0.852 67 N CB -0.352 38.216 38.487 0.134 0.000 0.998 67 N HN 0.212 nan 8.380 nan 0.000 0.424 68 F N 1.203 121.255 119.950 0.171 0.000 2.134 68 F HA -0.024 4.529 4.527 0.045 0.000 0.299 68 F C 2.189 178.071 175.800 0.137 0.000 1.097 68 F CA 0.655 58.743 58.000 0.148 0.000 1.264 68 F CB -0.189 38.871 39.000 0.102 0.000 1.001 68 F HN -0.020 nan 8.300 nan 0.000 0.479 69 L N -1.820 119.588 121.223 0.308 0.000 2.141 69 L HA -0.216 4.147 4.340 0.037 0.000 0.209 69 L C 2.213 179.200 176.870 0.196 0.000 1.094 69 L CA 1.205 56.168 54.840 0.204 0.000 0.763 69 L CB -0.655 41.503 42.059 0.166 0.000 0.908 69 L HN 0.385 nan 8.230 nan 0.000 0.437 70 W N 1.234 122.556 121.300 0.036 0.000 2.409 70 W HA 0.091 4.772 4.660 0.035 0.000 0.299 70 W C 1.450 177.955 176.519 -0.022 0.000 1.203 70 W CA 0.504 57.852 57.345 0.005 0.000 1.298 70 W CB -0.004 29.455 29.460 -0.001 0.000 1.127 70 W HN -0.030 nan 8.180 nan 0.000 0.528 71 A N 1.474 124.323 122.820 0.049 0.000 2.407 71 A HA 0.070 4.413 4.320 0.037 0.000 0.248 71 A C 0.796 178.226 177.584 -0.257 0.000 1.082 71 A CA 0.561 52.437 52.037 -0.269 0.000 0.785 71 A CB 0.181 19.129 19.000 -0.085 0.000 1.020 71 A HN 0.390 nan 8.150 nan 0.000 0.489 72 D N 0.121 120.329 120.400 -0.320 0.000 2.338 72 D HA 0.175 4.838 4.640 0.037 0.000 0.208 72 D C -0.207 176.035 176.300 -0.095 0.000 0.997 72 D CA 1.058 54.948 54.000 -0.184 0.000 0.880 72 D CB 0.652 41.330 40.800 -0.203 0.000 0.980 72 D HN 0.235 nan 8.370 nan 0.000 0.509 73 V N 1.191 121.027 119.914 -0.130 0.000 2.808 73 V HA 0.320 4.462 4.120 0.037 0.000 0.308 73 V C -0.442 175.596 176.094 -0.093 0.000 1.099 73 V CA -0.841 61.435 62.300 -0.041 0.000 0.920 73 V CB 3.023 34.843 31.823 -0.006 0.000 1.014 73 V HN -0.290 nan 8.190 nan 0.000 0.425 74 V N 5.544 125.445 119.914 -0.020 0.000 2.409 74 V HA 0.527 4.669 4.120 0.037 0.000 0.291 74 V C -0.303 175.748 176.094 -0.072 0.000 1.020 74 V CA -0.359 61.836 62.300 -0.176 0.000 0.848 74 V CB 1.705 33.363 31.823 -0.274 0.000 0.990 74 V HN 0.680 nan 8.190 nan 0.000 0.430 75 I N 4.166 124.637 120.570 -0.166 0.000 2.321 75 I HA 0.347 4.539 4.170 0.037 0.000 0.291 75 I C -0.927 175.124 176.117 -0.111 0.000 0.998 75 I CA -0.244 61.052 61.300 -0.006 0.000 1.227 75 I CB 1.463 39.488 38.000 0.043 0.000 1.368 75 I HN 0.619 nan 8.210 nan 0.000 0.466 76 W N 6.325 127.701 121.300 0.127 0.000 2.288 76 W HA 0.419 5.100 4.660 0.036 0.000 0.325 76 W C 0.419 176.914 176.519 -0.039 0.000 1.019 76 W CA -0.373 57.008 57.345 0.059 0.000 1.403 76 W CB 0.558 30.085 29.460 0.112 0.000 1.226 76 W HN 0.412 nan 8.180 nan 0.000 0.391 80 G N 0.224 108.779 108.800 -0.407 0.000 2.349 80 G HA2 0.475 4.457 3.960 0.037 0.000 0.281 80 G HA3 0.475 4.457 3.960 0.037 0.000 0.281 80 G C -1.433 173.126 174.900 -0.569 0.000 1.182 80 G CA -0.272 44.364 45.100 -0.773 0.000 0.899 80 G HN 0.343 nan 8.290 nan 0.000 0.455 81 W N 2.614 123.669 121.300 -0.408 0.000 2.475 81 W HA 0.564 5.247 4.660 0.038 0.000 0.320 81 W C -0.303 176.142 176.519 -0.122 0.000 1.022 81 W CA -0.602 56.580 57.345 -0.272 0.000 1.240 81 W CB 0.593 30.029 29.460 -0.040 0.000 1.328 81 W HN 0.834 nan 8.180 nan 0.000 0.439 85 A N 0.721 123.623 122.820 0.136 0.000 2.462 85 A HA 0.674 5.016 4.320 0.037 0.000 0.243 85 A C -2.033 175.612 177.584 0.102 0.000 1.076 85 A CA -0.574 51.532 52.037 0.114 0.000 0.773 85 A CB -0.414 18.678 19.000 0.152 0.000 1.010 85 A HN 0.364 nan 8.150 nan 0.000 0.493 86 P HA -0.058 nan 4.420 nan 0.000 0.268 86 P C 1.103 178.332 177.300 -0.118 0.000 1.208 86 P CA -0.207 62.764 63.100 -0.214 0.000 0.777 86 P CB 0.286 31.631 31.700 -0.591 0.000 0.875 87 W N 1.798 123.042 121.300 -0.093 0.000 2.364 87 W HA -0.182 4.498 4.660 0.033 0.000 0.281 87 W C 0.717 177.231 176.519 -0.008 0.000 1.219 87 W CA 1.841 59.168 57.345 -0.030 0.000 1.220 87 W CB -2.504 26.938 29.460 -0.030 0.000 1.127 87 W HN 0.287 nan 8.180 nan 0.000 0.556 88 T N -0.399 113.608 114.554 -0.912 0.000 2.951 88 T HA -0.089 4.283 4.350 0.037 0.000 0.268 88 T C 1.943 176.534 174.700 -0.182 0.000 1.073 88 T CA 1.316 62.965 62.100 -0.753 0.000 1.134 88 T CB -0.720 67.575 68.868 -0.954 0.000 0.884 88 T HN 0.067 nan 8.240 nan 0.000 0.479 89 V N 1.255 121.091 119.914 -0.130 0.000 2.488 89 V HA 0.028 4.170 4.120 0.037 0.000 0.246 89 V C 2.708 178.867 176.094 0.107 0.000 1.046 89 V CA 1.375 63.707 62.300 0.053 0.000 1.053 89 V CB -0.429 31.439 31.823 0.075 0.000 0.679 89 V HN 0.327 nan 8.190 nan 0.000 0.458 90 K N 1.193 121.636 120.400 0.072 0.000 2.097 90 K HA -0.159 4.183 4.320 0.037 0.000 0.205 90 K C 2.093 178.726 176.600 0.054 0.000 1.050 90 K CA 1.588 57.901 56.287 0.042 0.000 0.938 90 K CB -0.369 32.179 32.500 0.081 0.000 0.718 90 K HN 0.380 nan 8.250 nan 0.000 0.442 91 K N -1.094 119.393 120.400 0.145 0.000 2.097 91 K HA -0.177 4.165 4.320 0.037 0.000 0.205 91 K C 2.078 178.787 176.600 0.180 0.000 1.050 91 K CA 1.234 57.636 56.287 0.191 0.000 0.938 91 K CB -0.331 32.355 32.500 0.309 0.000 0.718 91 K HN 0.200 nan 8.250 nan 0.000 0.442 92 Y N 1.448 121.771 120.300 0.039 0.000 2.128 92 Y HA -0.233 4.342 4.550 0.041 0.000 0.284 92 Y C 1.780 177.592 175.900 -0.148 0.000 1.154 92 Y CA 1.804 59.831 58.100 -0.120 0.000 1.149 92 Y CB -0.156 38.217 38.460 -0.145 0.000 0.976 92 Y HN 0.002 nan 8.280 nan 0.000 0.505 93 I N 0.109 120.656 120.570 -0.038 0.000 2.127 93 I HA -0.352 3.840 4.170 0.037 0.000 0.241 93 I C 2.021 177.900 176.117 -0.396 0.000 1.075 93 I CA 1.769 62.741 61.300 -0.548 0.000 1.334 93 I CB -0.516 36.975 38.000 -0.848 0.000 1.040 93 I HN 0.227 nan 8.210 nan 0.000 0.405 94 D N 0.845 121.120 120.400 -0.208 0.000 2.133 94 D HA -0.195 4.467 4.640 0.037 0.000 0.195 94 D C 1.762 178.039 176.300 -0.038 0.000 0.997 94 D CA 1.376 55.315 54.000 -0.103 0.000 0.840 94 D CB -0.397 40.381 40.800 -0.037 0.000 0.947 94 D HN 0.338 nan 8.370 nan 0.000 0.452 95 D N -0.261 120.125 120.400 -0.023 0.000 2.085 95 D HA -0.066 4.596 4.640 0.037 0.000 0.199 95 D C 2.372 178.655 176.300 -0.028 0.000 0.981 95 D CA 0.549 54.562 54.000 0.020 0.000 0.834 95 D CB -0.403 40.481 40.800 0.140 0.000 0.992 95 D HN 0.048 nan 8.370 nan 0.000 0.457 96 V N 0.893 120.699 119.914 -0.179 0.000 2.358 96 V HA -0.187 3.955 4.120 0.037 0.000 0.246 96 V C 2.248 178.363 176.094 0.036 0.000 1.047 96 V CA 1.110 63.300 62.300 -0.184 0.000 1.035 96 V CB -0.535 30.961 31.823 -0.545 0.000 0.658 96 V HN 0.036 nan 8.190 nan 0.000 0.452 97 F N 1.157 120.972 119.950 -0.224 0.000 2.171 97 F HA -0.132 4.412 4.527 0.029 0.000 0.300 97 F C 2.582 178.408 175.800 0.043 0.000 1.090 97 F CA 1.651 59.567 58.000 -0.140 0.000 1.293 97 F CB -1.524 37.364 39.000 -0.186 0.000 1.013 97 F HN 0.132 nan 8.300 nan 0.000 0.486 98 T N -0.960 113.723 114.554 0.215 0.000 2.812 98 T HA -0.187 4.185 4.350 0.037 0.000 0.264 98 T C 1.792 176.615 174.700 0.204 0.000 1.042 98 T CA 1.457 63.688 62.100 0.218 0.000 1.140 98 T CB -0.225 68.709 68.868 0.110 0.000 0.870 98 T HN 0.130 nan 8.240 nan 0.000 0.445 99 E N 1.448 121.719 120.200 0.119 0.000 2.204 99 E HA -0.034 4.339 4.350 0.037 0.000 0.195 99 E C 2.109 178.753 176.600 0.073 0.000 0.990 99 E CA 1.229 57.677 56.400 0.080 0.000 0.821 99 E CB -0.807 28.919 29.700 0.043 0.000 0.750 99 E HN 0.462 nan 8.360 nan 0.000 0.477 100 G N -0.606 108.251 108.800 0.096 0.000 2.776 100 G HA2 -0.208 3.775 3.960 0.037 0.000 0.209 100 G HA3 -0.208 3.775 3.960 0.037 0.000 0.209 100 G C 0.213 175.129 174.900 0.027 0.000 1.145 100 G CA 0.125 45.261 45.100 0.061 0.000 0.791 100 G HN 0.475 nan 8.290 nan 0.000 0.530 101 H N -0.169 118.812 119.070 -0.149 0.000 3.046 101 H HA 0.301 4.884 4.556 0.045 0.000 0.303 101 H C 1.502 176.619 175.328 -0.350 0.000 1.002 101 H CA 0.421 56.102 56.048 -0.611 0.000 1.460 101 H CB 0.160 29.682 29.762 -0.399 0.000 1.493 101 H HN 0.217 nan 8.280 nan 0.000 0.559 102 G N 3.162 111.686 108.800 -0.459 0.000 2.195 102 G HA2 -0.337 3.645 3.960 0.037 0.000 0.224 102 G HA3 -0.337 3.645 3.960 0.037 0.000 0.224 102 G C 0.871 175.666 174.900 -0.175 0.000 0.990 102 G CA 0.710 45.598 45.100 -0.353 0.000 0.639 102 G HN 0.763 nan 8.290 nan 0.000 0.514 103 T N -2.718 111.764 114.554 -0.121 0.000 3.250 103 T HA 0.400 4.772 4.350 0.037 0.000 0.265 103 T C 2.148 176.843 174.700 -0.009 0.000 0.973 103 T CA 0.719 62.791 62.100 -0.047 0.000 1.040 103 T CB -0.157 68.700 68.868 -0.017 0.000 1.167 103 T HN 0.251 nan 8.240 nan 0.000 0.471 104 L N 0.100 121.327 121.223 0.007 0.000 2.298 104 L HA 0.421 4.784 4.340 0.037 0.000 0.209 104 L C 0.528 177.481 176.870 0.138 0.000 1.084 104 L CA 0.106 54.973 54.840 0.045 0.000 0.816 104 L CB 0.031 42.069 42.059 -0.036 0.000 0.967 104 L HN 0.517 nan 8.230 nan 0.000 0.460 105 Y N -3.736 116.573 120.300 0.015 0.000 2.571 105 Y HA 0.710 5.268 4.550 0.013 0.000 0.341 105 Y C 0.147 176.125 175.900 0.130 0.000 1.076 105 Y CA -0.908 57.217 58.100 0.040 0.000 1.029 105 Y CB 1.260 39.777 38.460 0.096 0.000 1.308 105 Y HN -0.190 nan 8.280 nan 0.000 0.461 106 A N 1.806 124.657 122.820 0.052 0.000 1.963 106 A HA 0.569 4.911 4.320 0.037 0.000 0.207 106 A C 0.625 178.311 177.584 0.169 0.000 1.243 106 A CA 1.167 53.211 52.037 0.012 0.000 0.728 106 A CB -0.589 18.410 19.000 -0.002 0.000 0.895 106 A HN 1.404 nan 8.150 nan 0.000 0.467 107 S N -1.180 114.662 115.700 0.236 0.000 2.714 107 S HA 0.303 4.795 4.470 0.037 0.000 0.280 107 S C -0.646 174.024 174.600 0.117 0.000 1.200 107 S CA 0.245 58.594 58.200 0.248 0.000 0.900 107 S CB 0.164 63.443 63.200 0.133 0.000 1.235 107 S HN 0.219 nan 8.310 nan 0.000 0.512 108 D N -0.408 120.039 120.400 0.079 0.000 2.349 108 D HA 0.371 5.033 4.640 0.037 0.000 0.224 108 D C 1.461 177.581 176.300 -0.301 0.000 1.029 108 D CA 0.938 54.818 54.000 -0.200 0.000 0.879 108 D CB -0.434 40.410 40.800 0.073 0.000 0.906 108 D HN 1.596 nan 8.370 nan 0.000 0.528 109 G N -0.246 108.464 108.800 -0.151 0.000 2.234 109 G HA2 -0.319 3.663 3.960 0.037 0.000 0.235 109 G HA3 -0.319 3.663 3.960 0.037 0.000 0.235 109 G C 0.543 175.426 174.900 -0.028 0.000 0.997 109 G CA -0.008 45.024 45.100 -0.112 0.000 0.623 109 G HN 0.497 nan 8.290 nan 0.000 0.514 119 Y N 0.910 121.221 120.300 0.018 0.000 2.610 119 Y HA 0.254 4.818 4.550 0.024 0.000 0.332 119 Y C 1.337 177.241 175.900 0.006 0.000 1.201 119 Y CA 2.523 60.646 58.100 0.038 0.000 1.465 119 Y CB 0.187 38.697 38.460 0.083 0.000 1.283 119 Y HN 0.865 nan 8.280 nan 0.000 0.563 120 G N 2.442 110.886 108.800 -0.595 0.000 2.175 120 G HA2 -0.301 3.681 3.960 0.037 0.000 0.244 120 G HA3 -0.301 3.681 3.960 0.037 0.000 0.244 120 G C 0.578 175.215 174.900 -0.438 0.000 0.982 120 G CA 0.497 45.277 45.100 -0.534 0.000 0.641 120 G HN 1.294 nan 8.290 nan 0.000 0.527 121 S N -0.259 115.239 115.700 -0.336 0.000 2.583 121 S HA 0.542 5.034 4.470 0.037 0.000 0.239 121 S C 1.407 175.867 174.600 -0.234 0.000 0.966 121 S CA 0.824 58.894 58.200 -0.216 0.000 0.973 121 S CB 0.863 63.999 63.200 -0.106 0.000 0.794 121 S HN 1.442 nan 8.310 nan 0.000 0.463 122 G N 0.511 109.079 108.800 -0.387 0.000 3.690 122 G HA2 0.538 4.520 3.960 0.037 0.000 0.283 122 G HA3 0.538 4.520 3.960 0.037 0.000 0.283 122 G C 0.525 175.318 174.900 -0.179 0.000 1.057 122 G CA -0.184 44.763 45.100 -0.254 0.000 0.821 122 G HN 0.620 nan 8.290 nan 0.000 0.526 123 G N -0.521 108.162 108.800 -0.195 0.000 2.634 123 G HA2 0.426 4.408 3.960 0.037 0.000 0.255 123 G HA3 0.426 4.408 3.960 0.037 0.000 0.255 123 G C 0.515 175.407 174.900 -0.013 0.000 1.205 123 G CA -0.497 44.563 45.100 -0.067 0.000 0.884 123 G HN 0.209 nan 8.290 nan 0.000 0.549 124 L N 0.001 121.238 121.223 0.024 0.000 2.966 124 L HA 0.160 4.523 4.340 0.037 0.000 0.262 124 L C 1.053 177.938 176.870 0.024 0.000 1.165 124 L CA 0.016 54.864 54.840 0.014 0.000 0.978 124 L CB 0.897 42.961 42.059 0.009 0.000 1.337 124 L HN 0.429 nan 8.230 nan 0.000 0.563 125 V N -3.169 116.767 119.914 0.037 0.000 2.843 125 V HA 0.323 4.465 4.120 0.037 0.000 0.366 125 V C 0.090 176.218 176.094 0.057 0.000 1.283 125 V CA -0.679 61.653 62.300 0.053 0.000 1.303 125 V CB -0.341 31.532 31.823 0.083 0.000 1.418 125 V HN 0.141 nan 8.190 nan 0.000 0.598 126 Q N 1.434 121.257 119.800 0.039 0.000 2.395 126 Q HA 0.554 4.916 4.340 0.037 0.000 0.271 126 Q C 1.427 177.452 176.000 0.041 0.000 1.026 126 Q CA 1.707 57.535 55.803 0.042 0.000 0.900 126 Q CB 0.775 29.527 28.738 0.023 0.000 1.266 126 Q HN 0.934 nan 8.270 nan 0.000 0.430 127 G N 0.996 109.825 108.800 0.048 0.000 2.284 127 G HA2 -0.240 3.742 3.960 0.037 0.000 0.216 127 G HA3 -0.240 3.742 3.960 0.037 0.000 0.216 127 G C -0.071 174.855 174.900 0.043 0.000 1.009 127 G CA -0.165 44.956 45.100 0.034 0.000 0.625 127 G HN 0.433 nan 8.290 nan 0.000 0.501 128 K N 0.789 121.230 120.400 0.069 0.000 2.126 128 K HA 0.603 4.946 4.320 0.037 0.000 0.257 128 K C -0.056 176.626 176.600 0.137 0.000 1.007 128 K CA -0.262 56.075 56.287 0.083 0.000 0.928 128 K CB 0.724 33.286 32.500 0.102 0.000 1.013 128 K HN 0.021 nan 8.250 nan 0.000 0.473 129 K N 1.494 121.978 120.400 0.140 0.000 2.340 129 K HA 0.372 4.714 4.320 0.037 0.000 0.244 129 K C -0.786 175.982 176.600 0.280 0.000 0.973 129 K CA -0.706 55.685 56.287 0.173 0.000 0.828 129 K CB 1.669 34.220 32.500 0.084 0.000 1.226 129 K HN 0.625 nan 8.250 nan 0.000 0.437 133 S N 3.435 119.132 115.700 -0.005 0.000 2.733 133 S HA 0.811 5.303 4.470 0.037 0.000 0.307 133 S C -0.968 173.548 174.600 -0.140 0.000 1.127 133 S CA -0.397 57.775 58.200 -0.047 0.000 1.097 133 S CB 0.485 63.639 63.200 -0.078 0.000 1.003 133 S HN 0.470 nan 8.310 nan 0.000 0.477 134 L N 3.524 124.615 121.223 -0.220 0.000 2.319 134 L HA 0.758 5.120 4.340 0.037 0.000 0.267 134 L C 0.008 176.794 176.870 -0.140 0.000 1.011 134 L CA -0.961 53.784 54.840 -0.159 0.000 0.818 134 L CB 2.349 44.314 42.059 -0.157 0.000 1.316 134 L HN 0.653 nan 8.230 nan 0.000 0.432 135 T N -2.941 111.611 114.554 -0.003 0.000 2.840 135 T HA 0.617 4.989 4.350 0.037 0.000 0.287 135 T C -1.354 173.402 174.700 0.094 0.000 0.991 135 T CA -0.522 61.549 62.100 -0.048 0.000 0.964 135 T CB 0.843 69.655 68.868 -0.095 0.000 0.954 135 T HN 0.424 nan 8.240 nan 0.000 0.438 136 W N 1.797 122.996 121.300 -0.169 0.000 2.962 136 W HA 0.547 5.229 4.660 0.036 0.000 0.341 136 W C 1.335 177.803 176.519 -0.085 0.000 1.155 136 W CA -1.126 56.176 57.345 -0.071 0.000 1.165 136 W CB 2.129 31.622 29.460 0.055 0.000 1.435 136 W HN 0.818 nan 8.180 nan 0.000 0.546 137 N N 0.955 119.735 118.700 0.135 0.000 2.251 137 N HA 0.031 4.793 4.740 0.037 0.000 0.181 137 N C 0.718 176.311 175.510 0.139 0.000 1.019 137 N CA 0.541 53.616 53.050 0.041 0.000 0.862 137 N CB 0.046 38.469 38.487 -0.106 0.000 0.992 137 N HN 0.387 nan 8.380 nan 0.000 0.429 138 A N 1.948 124.951 122.820 0.306 0.000 2.466 138 A HA 0.249 4.592 4.320 0.037 0.000 0.238 138 A C -2.144 175.586 177.584 0.243 0.000 1.074 138 A CA -0.919 51.281 52.037 0.271 0.000 0.774 138 A CB -0.013 19.222 19.000 0.391 0.000 1.015 138 A HN 0.342 nan 8.150 nan 0.000 0.498 142 A N 0.641 123.531 122.820 0.116 0.000 2.121 142 A HA 0.159 4.501 4.320 0.037 0.000 0.218 142 A C 1.420 179.061 177.584 0.095 0.000 1.154 142 A CA 0.998 53.057 52.037 0.037 0.000 0.679 142 A CB -0.699 18.269 19.000 -0.053 0.000 0.795 142 A HN 0.284 nan 8.150 nan 0.000 0.458 143 F N -0.518 119.529 119.950 0.162 0.000 2.582 143 F HA 0.022 4.571 4.527 0.036 0.000 0.290 143 F C 2.624 178.453 175.800 0.048 0.000 1.115 143 F CA 1.448 59.500 58.000 0.087 0.000 1.445 143 F CB 0.059 38.982 39.000 -0.129 0.000 1.126 143 F HN 0.282 nan 8.300 nan 0.000 0.574 144 T N -3.188 111.500 114.554 0.222 0.000 3.037 144 T HA 0.128 4.500 4.350 0.037 0.000 0.252 144 T C 0.579 175.342 174.700 0.105 0.000 1.073 144 T CA 0.017 62.197 62.100 0.133 0.000 1.091 144 T CB -0.282 68.641 68.868 0.093 0.000 0.935 144 T HN 0.041 nan 8.240 nan 0.000 0.488 145 E N 1.546 121.807 120.200 0.102 0.000 2.194 145 E HA 0.264 4.636 4.350 0.037 0.000 0.284 145 E C 0.515 177.173 176.600 0.097 0.000 1.035 145 E CA -0.399 56.051 56.400 0.082 0.000 0.836 145 E CB 1.252 30.992 29.700 0.066 0.000 1.070 145 E HN 0.298 nan 8.360 nan 0.000 0.401 146 K N 2.001 122.457 120.400 0.094 0.000 2.218 146 K HA -0.186 4.156 4.320 0.037 0.000 0.205 146 K C 1.203 177.894 176.600 0.151 0.000 1.046 146 K CA 1.553 57.910 56.287 0.116 0.000 0.933 146 K CB 0.064 32.609 32.500 0.074 0.000 0.728 146 K HN 0.558 nan 8.250 nan 0.000 0.454 147 D N -0.041 120.426 120.400 0.111 0.000 2.339 147 D HA -0.052 4.610 4.640 0.037 0.000 0.217 147 D C 0.458 176.831 176.300 0.122 0.000 1.050 147 D CA 0.174 54.245 54.000 0.118 0.000 0.856 147 D CB 0.221 41.060 40.800 0.065 0.000 0.922 147 D HN 0.180 nan 8.370 nan 0.000 0.518 148 Q N -0.601 119.254 119.800 0.092 0.000 2.171 148 Q HA 0.223 4.585 4.340 0.037 0.000 0.217 148 Q C 0.696 176.658 176.000 -0.062 0.000 0.995 148 Q CA -0.889 54.934 55.803 0.033 0.000 0.979 148 Q CB 1.199 29.949 28.738 0.019 0.000 1.152 148 Q HN 0.003 nan 8.270 nan 0.000 0.525 149 F N 0.440 120.180 119.950 -0.350 0.000 2.063 149 F HA -0.264 4.285 4.527 0.037 0.000 0.297 149 F C 0.374 175.686 175.800 -0.814 0.000 1.099 149 F CA 1.246 58.872 58.000 -0.622 0.000 1.220 149 F CB 0.162 38.657 39.000 -0.842 0.000 0.972 149 F HN 0.362 nan 8.300 nan 0.000 0.487 150 F N 0.625 120.371 119.950 -0.339 0.000 2.335 150 F HA 0.195 4.744 4.527 0.037 0.000 0.365 150 F C 0.515 176.163 175.800 -0.253 0.000 1.122 150 F CA -1.041 56.714 58.000 -0.408 0.000 1.151 150 F CB -0.105 38.698 39.000 -0.328 0.000 1.282 150 F HN -0.064 nan 8.300 nan 0.000 0.513 151 H N 2.958 122.052 119.070 0.041 0.000 5.271 151 H HA 0.027 4.605 4.556 0.037 0.000 0.157 151 H C 1.634 176.999 175.328 0.062 0.000 0.680 151 H CA 0.595 56.662 56.048 0.032 0.000 1.275 151 H CB -0.886 28.879 29.762 0.004 0.000 1.393 151 H HN 0.983 nan 8.280 nan 0.000 0.983 152 G N 0.330 109.228 108.800 0.164 0.000 2.153 152 G HA2 -0.361 3.621 3.960 0.037 0.000 0.252 152 G HA3 -0.361 3.621 3.960 0.037 0.000 0.252 152 G C 1.262 176.236 174.900 0.123 0.000 0.994 152 G CA 0.635 45.817 45.100 0.137 0.000 0.698 152 G HN 0.569 nan 8.290 nan 0.000 0.521 153 V N -1.937 118.057 119.914 0.132 0.000 3.380 153 V HA 0.515 4.657 4.120 0.037 0.000 0.268 153 V C 1.644 177.789 176.094 0.087 0.000 1.168 153 V CA 1.024 63.384 62.300 0.101 0.000 1.156 153 V CB -0.717 31.162 31.823 0.094 0.000 0.785 153 V HN 2.375 nan 8.190 nan 0.000 0.487 154 G N -0.490 108.379 108.800 0.115 0.000 2.787 154 G HA2 -0.152 3.830 3.960 0.037 0.000 0.685 154 G HA3 -0.152 3.830 3.960 0.037 0.000 0.685 154 G C 0.054 174.979 174.900 0.041 0.000 1.437 154 G CA -0.374 44.772 45.100 0.076 0.000 0.872 154 G HN 0.662 nan 8.290 nan 0.000 0.566 155 V N 0.504 120.298 119.914 -0.200 0.000 2.332 155 V HA -0.180 3.962 4.120 0.037 0.000 0.248 155 V C 2.562 178.633 176.094 -0.038 0.000 1.055 155 V CA 2.793 64.831 62.300 -0.435 0.000 1.038 155 V CB -0.512 30.849 31.823 -0.770 0.000 0.651 155 V HN 0.777 nan 8.190 nan 0.000 0.450 156 D N 0.322 120.735 120.400 0.022 0.000 2.264 156 D HA -0.080 4.582 4.640 0.037 0.000 0.208 156 D C 2.136 178.565 176.300 0.215 0.000 0.966 156 D CA 1.423 55.544 54.000 0.202 0.000 0.864 156 D CB -0.268 40.602 40.800 0.116 0.000 0.933 156 D HN 0.515 nan 8.370 nan 0.000 0.499 157 G N 0.799 109.666 108.800 0.113 0.000 2.404 157 G HA2 -0.181 3.801 3.960 0.037 0.000 0.215 157 G HA3 -0.181 3.801 3.960 0.037 0.000 0.215 157 G C 1.851 176.802 174.900 0.085 0.000 1.174 157 G CA 0.378 45.536 45.100 0.097 0.000 0.780 157 G HN 0.214 nan 8.290 nan 0.000 0.537 158 V N -0.280 119.645 119.914 0.019 0.000 2.469 158 V HA -0.144 3.998 4.120 0.037 0.000 0.251 158 V C 1.945 177.979 176.094 -0.100 0.000 1.064 158 V CA 1.218 63.450 62.300 -0.114 0.000 1.066 158 V CB -0.571 31.039 31.823 -0.355 0.000 0.667 158 V HN 0.465 nan 8.190 nan 0.000 0.461 159 Y N -0.834 119.511 120.300 0.075 0.000 2.532 159 Y HA 0.214 4.785 4.550 0.036 0.000 0.283 159 Y C 1.772 177.816 175.900 0.241 0.000 1.181 159 Y CA -0.271 57.906 58.100 0.128 0.000 1.256 159 Y CB 0.105 38.576 38.460 0.018 0.000 1.112 159 Y HN 0.093 nan 8.280 nan 0.000 0.521 160 L N 2.727 124.130 121.223 0.299 0.000 1.991 160 L HA -0.196 4.166 4.340 0.037 0.000 0.221 160 L C -0.626 176.397 176.870 0.254 0.000 1.079 160 L CA 2.428 57.435 54.840 0.278 0.000 0.778 160 L CB -1.613 40.544 42.059 0.162 0.000 0.893 160 L HN 0.132 nan 8.230 nan 0.000 0.437 161 P HA -0.247 nan 4.420 nan 0.000 0.218 161 P C 1.878 179.236 177.300 0.096 0.000 1.148 161 P CA 1.567 64.735 63.100 0.113 0.000 0.822 161 P CB -0.376 31.363 31.700 0.066 0.000 0.784 162 F N 0.431 120.400 119.950 0.031 0.000 2.113 162 F HA -0.152 4.400 4.527 0.042 0.000 0.297 162 F C 2.712 178.470 175.800 -0.069 0.000 1.103 162 F CA 1.497 59.457 58.000 -0.068 0.000 1.248 162 F CB -0.760 38.233 39.000 -0.012 0.000 0.999 162 F HN -0.092 nan 8.300 nan 0.000 0.475 163 H N 0.543 119.804 119.070 0.319 0.000 2.319 163 H HA -0.134 4.443 4.556 0.036 0.000 0.297 163 H C 2.198 177.574 175.328 0.081 0.000 1.097 163 H CA 1.669 57.887 56.048 0.283 0.000 1.285 163 H CB -0.187 29.790 29.762 0.359 0.000 1.368 163 H HN 0.131 nan 8.280 nan 0.000 0.495 164 K N 0.606 121.142 120.400 0.228 0.000 2.147 164 K HA -0.012 4.330 4.320 0.037 0.000 0.205 164 K C 2.254 178.895 176.600 0.069 0.000 1.049 164 K CA 0.837 57.216 56.287 0.154 0.000 0.936 164 K CB -0.430 32.168 32.500 0.164 0.000 0.722 164 K HN 0.243 nan 8.250 nan 0.000 0.446 165 A N 1.588 124.367 122.820 -0.067 0.000 1.902 165 A HA -0.204 4.138 4.320 0.037 0.000 0.217 165 A C 1.970 179.584 177.584 0.050 0.000 1.181 165 A CA 1.923 53.898 52.037 -0.103 0.000 0.623 165 A CB -0.646 18.145 19.000 -0.347 0.000 0.818 165 A HN 0.387 nan 8.150 nan 0.000 0.443 166 N N -0.394 118.235 118.700 -0.119 0.000 2.142 166 N HA -0.128 4.634 4.740 0.037 0.000 0.186 166 N C 1.925 177.389 175.510 -0.076 0.000 1.023 166 N CA 1.491 54.440 53.050 -0.168 0.000 0.852 166 N CB -0.237 37.727 38.487 -0.872 0.000 0.998 166 N HN 0.610 nan 8.380 nan 0.000 0.424 167 Q N -0.581 119.220 119.800 0.001 0.000 2.224 167 Q HA -0.096 4.266 4.340 0.037 0.000 0.203 167 Q C 1.391 177.449 176.000 0.096 0.000 0.970 167 Q CA 0.695 56.571 55.803 0.122 0.000 0.865 167 Q CB -0.135 28.714 28.738 0.184 0.000 0.922 167 Q HN 0.409 nan 8.270 nan 0.000 0.445 168 F N 0.697 120.605 119.950 -0.069 0.000 2.202 168 F HA -0.200 4.344 4.527 0.030 0.000 0.301 168 F C 1.270 176.993 175.800 -0.127 0.000 1.082 168 F CA 0.908 58.825 58.000 -0.139 0.000 1.313 168 F CB 0.236 39.113 39.000 -0.205 0.000 1.024 168 F HN 0.030 nan 8.300 nan 0.000 0.495 169 L N 0.044 121.304 121.223 0.061 0.000 2.478 169 L HA 0.282 4.645 4.340 0.037 0.000 0.223 169 L C 1.179 178.051 176.870 0.004 0.000 1.140 169 L CA 0.852 55.695 54.840 0.005 0.000 0.842 169 L CB -1.107 40.893 42.059 -0.099 0.000 0.953 169 L HN 0.301 nan 8.230 nan 0.000 0.452 173 P HA 0.306 nan 4.420 nan 0.000 0.278 173 P C -0.600 176.541 177.300 -0.265 0.000 1.238 173 P CA -0.281 62.465 63.100 -0.590 0.000 0.794 173 P CB 1.159 32.675 31.700 -0.306 0.000 0.955 174 L N 2.777 123.858 121.223 -0.237 0.000 2.304 174 L HA 0.509 4.872 4.340 0.037 0.000 0.268 174 L C -2.095 174.756 176.870 -0.032 0.000 1.010 174 L CA -2.673 52.097 54.840 -0.116 0.000 0.813 174 L CB 1.181 43.182 42.059 -0.097 0.000 1.315 174 L HN 0.186 nan 8.230 nan 0.000 0.445 175 P HA 0.030 nan 4.420 nan 0.000 0.261 175 P C -0.729 176.725 177.300 0.257 0.000 1.183 175 P CA 0.134 63.296 63.100 0.102 0.000 0.761 175 P CB 0.289 32.028 31.700 0.065 0.000 0.785 176 T N 3.755 118.409 114.554 0.167 0.000 2.919 176 T HA 0.264 4.636 4.350 0.037 0.000 0.302 176 T C -0.272 174.431 174.700 0.006 0.000 1.031 176 T CA 0.336 62.486 62.100 0.083 0.000 1.127 176 T CB -0.037 68.816 68.868 -0.025 0.000 0.952 176 T HN 0.178 nan 8.240 nan 0.000 0.540 177 F N 4.163 123.931 119.950 -0.304 0.000 2.495 177 F HA 0.738 5.287 4.527 0.036 0.000 0.327 177 F C -0.923 174.657 175.800 -0.366 0.000 1.103 177 F CA -1.564 56.134 58.000 -0.503 0.000 0.949 177 F CB 0.867 39.441 39.000 -0.711 0.000 1.142 177 F HN 0.337 nan 8.300 nan 0.000 0.457 178 I N 4.942 124.690 120.570 -1.368 0.000 2.644 178 I HA 0.590 4.782 4.170 0.037 0.000 0.291 178 I C -1.652 173.808 176.117 -1.095 0.000 1.180 178 I CA -0.537 60.141 61.300 -1.037 0.000 1.040 178 I CB 1.623 39.198 38.000 -0.707 0.000 1.255 178 I HN 0.788 nan 8.210 nan 0.000 0.422 179 A N 6.408 128.744 122.820 -0.806 0.000 2.258 179 A HA 0.707 5.049 4.320 0.037 0.000 0.316 179 A C -0.675 176.613 177.584 -0.492 0.000 1.279 179 A CA -0.551 51.063 52.037 -0.704 0.000 0.876 179 A CB 0.161 18.660 19.000 -0.835 0.000 1.170 179 A HN 0.779 nan 8.150 nan 0.000 0.520 180 N N 1.031 119.538 118.700 -0.321 0.000 2.477 180 N HA 0.388 5.150 4.740 0.037 0.000 0.284 180 N C -0.325 175.172 175.510 -0.021 0.000 1.182 180 N CA -0.391 52.600 53.050 -0.098 0.000 0.949 180 N CB 0.665 39.141 38.487 -0.019 0.000 1.204 180 N HN 0.614 nan 8.380 nan 0.000 0.526 181 D N -0.077 120.360 120.400 0.063 0.000 2.701 181 D HA -0.139 4.523 4.640 0.037 0.000 0.235 181 D C 0.937 177.300 176.300 0.106 0.000 1.155 181 D CA 0.407 54.458 54.000 0.085 0.000 0.649 181 D CB -0.477 40.385 40.800 0.103 0.000 1.050 181 D HN 0.426 nan 8.370 nan 0.000 0.425 182 V N -1.899 118.027 119.914 0.021 0.000 2.913 182 V HA -0.090 4.052 4.120 0.037 0.000 0.260 182 V C 1.955 178.107 176.094 0.097 0.000 1.098 182 V CA 1.496 63.831 62.300 0.057 0.000 1.121 182 V CB -0.255 31.490 31.823 -0.131 0.000 0.714 182 V HN 0.476 nan 8.190 nan 0.000 0.487 183 I N -1.207 119.387 120.570 0.040 0.000 3.039 183 I HA 0.270 4.462 4.170 0.037 0.000 0.270 183 I C 1.529 177.661 176.117 0.026 0.000 1.150 183 I CA 0.067 61.378 61.300 0.018 0.000 1.448 183 I CB 0.359 38.337 38.000 -0.036 0.000 1.197 183 I HN 0.200 nan 8.210 nan 0.000 0.450 187 D N 1.030 121.346 120.400 -0.140 0.000 2.970 187 D HA 0.307 4.969 4.640 0.037 0.000 0.282 187 D C -0.596 175.336 176.300 -0.615 0.000 1.291 187 D CA -0.061 53.646 54.000 -0.488 0.000 0.967 187 D CB 0.534 40.914 40.800 -0.701 0.000 1.017 187 D HN -0.038 nan 8.370 nan 0.000 0.512 188 V N 2.671 122.472 119.914 -0.189 0.000 2.304 188 V HA 0.370 4.512 4.120 0.037 0.000 0.278 188 V C -1.604 174.468 176.094 -0.037 0.000 1.018 188 V CA -1.471 60.801 62.300 -0.047 0.000 0.814 188 V CB 0.883 32.764 31.823 0.096 0.000 1.021 188 V HN 0.294 nan 8.190 nan 0.000 0.440 189 P HA 0.520 nan 4.420 nan 0.000 0.271 189 P C 0.591 177.798 177.300 -0.155 0.000 1.233 189 P CA -0.302 62.763 63.100 -0.057 0.000 0.789 189 P CB 0.771 32.456 31.700 -0.025 0.000 0.951 190 R N -1.065 119.371 120.500 -0.107 0.000 1.289 190 R HA -0.157 4.205 4.340 0.037 0.000 0.090 190 R C 1.629 177.950 176.300 0.036 0.000 0.911 190 R CA 0.297 56.327 56.100 -0.116 0.000 1.938 190 R CB -1.588 28.530 30.300 -0.303 0.000 0.535 190 R HN 0.466 nan 8.270 nan 0.000 0.695 191 Y N 1.023 121.402 120.300 0.131 0.000 2.224 191 Y HA -0.123 4.450 4.550 0.038 0.000 0.289 191 Y C 2.300 178.336 175.900 0.227 0.000 1.146 191 Y CA 1.478 59.704 58.100 0.211 0.000 1.182 191 Y CB -0.065 38.493 38.460 0.164 0.000 0.983 191 Y HN 0.221 nan 8.280 nan 0.000 0.524 192 T N -0.351 114.372 114.554 0.281 0.000 2.777 192 T HA -0.183 4.189 4.350 0.037 0.000 0.266 192 T C 1.776 176.559 174.700 0.138 0.000 1.040 192 T CA 1.348 63.568 62.100 0.201 0.000 1.141 192 T CB -0.170 68.776 68.868 0.131 0.000 0.868 192 T HN 0.303 nan 8.240 nan 0.000 0.444 193 E N 1.379 121.647 120.200 0.112 0.000 2.072 193 E HA -0.136 4.236 4.350 0.037 0.000 0.191 193 E C 2.041 178.694 176.600 0.089 0.000 0.985 193 E CA 1.116 57.560 56.400 0.074 0.000 0.801 193 E CB -0.011 29.722 29.700 0.056 0.000 0.750 193 E HN 0.610 nan 8.360 nan 0.000 0.452 194 E N -0.617 119.682 120.200 0.166 0.000 2.106 194 E HA -0.181 4.192 4.350 0.037 0.000 0.192 194 E C 2.060 178.705 176.600 0.075 0.000 0.984 194 E CA 0.883 57.413 56.400 0.217 0.000 0.806 194 E CB -0.337 29.606 29.700 0.405 0.000 0.750 194 E HN 0.404 nan 8.360 nan 0.000 0.458 195 Y N 1.872 121.965 120.300 -0.345 0.000 2.163 195 Y HA -0.208 4.364 4.550 0.037 0.000 0.288 195 Y C 2.718 178.414 175.900 -0.340 0.000 1.136 195 Y CA 1.310 58.846 58.100 -0.940 0.000 1.147 195 Y CB 0.133 38.083 38.460 -0.850 0.000 0.987 195 Y HN -0.132 nan 8.280 nan 0.000 0.509 196 R N 1.212 121.590 120.500 -0.203 0.000 2.096 196 R HA -0.266 4.096 4.340 0.037 0.000 0.240 196 R C 2.355 178.574 176.300 -0.134 0.000 1.139 196 R CA 2.260 58.238 56.100 -0.203 0.000 0.952 196 R CB -0.384 29.868 30.300 -0.080 0.000 0.854 196 R HN 0.319 nan 8.270 nan 0.000 0.436 197 K N -0.542 119.827 120.400 -0.053 0.000 2.097 197 K HA -0.216 4.127 4.320 0.037 0.000 0.205 197 K C 2.294 178.891 176.600 -0.004 0.000 1.050 197 K CA 1.566 57.847 56.287 -0.010 0.000 0.938 197 K CB -0.360 32.162 32.500 0.036 0.000 0.718 197 K HN 0.368 nan 8.250 nan 0.000 0.442 198 H N 0.980 119.994 119.070 -0.094 0.000 2.353 198 H HA -0.114 4.464 4.556 0.037 0.000 0.300 198 H C 1.990 177.269 175.328 -0.081 0.000 1.090 198 H CA 1.792 57.808 56.048 -0.053 0.000 1.327 198 H CB 0.008 29.752 29.762 -0.031 0.000 1.383 198 H HN 0.200 nan 8.280 nan 0.000 0.508 199 L N 0.047 121.232 121.223 -0.064 0.000 2.056 199 L HA -0.150 4.212 4.340 0.037 0.000 0.207 199 L C 2.929 179.830 176.870 0.051 0.000 1.078 199 L CA 0.848 55.697 54.840 0.016 0.000 0.749 199 L CB -0.337 41.622 42.059 -0.167 0.000 0.901 199 L HN 0.099 nan 8.230 nan 0.000 0.433 200 V N -0.215 119.684 119.914 -0.025 0.000 2.427 200 V HA -0.243 3.899 4.120 0.037 0.000 0.248 200 V C 2.325 178.388 176.094 -0.052 0.000 1.051 200 V CA 1.630 63.925 62.300 -0.009 0.000 1.048 200 V CB -0.466 31.343 31.823 -0.025 0.000 0.666 200 V HN 0.448 nan 8.190 nan 0.000 0.456 201 E N -0.235 119.899 120.200 -0.109 0.000 2.110 201 E HA -0.185 4.187 4.350 0.037 0.000 0.193 201 E C 2.082 178.547 176.600 -0.225 0.000 0.988 201 E CA 1.250 57.560 56.400 -0.149 0.000 0.804 201 E CB -0.031 29.569 29.700 -0.166 0.000 0.745 201 E HN 0.451 nan 8.360 nan 0.000 0.458 202 I N -0.616 119.745 120.570 -0.349 0.000 2.556 202 I HA -0.074 4.118 4.170 0.037 0.000 0.251 202 I C 1.470 177.226 176.117 -0.602 0.000 1.105 202 I CA 1.094 62.049 61.300 -0.574 0.000 1.436 202 I CB -0.573 36.869 38.000 -0.931 0.000 1.139 202 I HN 0.040 nan 8.210 nan 0.000 0.438 203 F N 1.008 120.919 119.950 -0.066 0.000 2.695 203 F HA 0.390 4.939 4.527 0.036 0.000 0.303 203 F C 1.675 177.525 175.800 0.084 0.000 1.091 203 F CA -0.489 57.522 58.000 0.017 0.000 1.300 203 F CB -0.706 38.299 39.000 0.008 0.000 1.071 203 F HN -0.099 nan 8.300 nan 0.000 0.578 204 G N 0.000 108.866 108.800 0.109 0.000 5.446 204 G HA2 0.000 3.982 3.960 0.037 0.000 0.244 204 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 204 G CA 0.000 45.135 45.100 0.058 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925