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 3c11_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASETFEFQA EITQLMSLII NTVYSNKEIF LRELISNASD ALDKIRYKSL DATA SEQUENCE SDPKQLETEP DLFIRITPKP EQKVLEIRDS GIGMTKAELI NNLGTIAAAG DATA SEQUENCE TKAFMEALSA GADVSMIGQF GVGFYSLFLV ADRVQVISKS NDDEQYIWES DATA SEQUENCE NAGGSFTVTL DEVNERIGRG TILRLFLKDD QLEYLEEKRI KEVIKRHSEF DATA SEQUENCE VAYPIQLVVT KEVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 A N 2.879 125.717 122.820 0.031 0.000 2.444 2 A HA 0.636 4.953 4.320 -0.005 0.000 0.273 2 A C 0.535 178.145 177.584 0.042 0.000 1.136 2 A CA 0.381 52.433 52.037 0.026 0.000 0.799 2 A CB -0.328 18.683 19.000 0.018 0.000 1.081 2 A HN 1.147 nan 8.150 nan 0.000 0.509 3 S N 1.963 117.681 115.700 0.029 0.000 2.617 3 S HA 0.316 4.783 4.470 -0.005 0.000 0.269 3 S C 0.055 174.654 174.600 -0.002 0.000 1.292 3 S CA -0.433 57.792 58.200 0.042 0.000 1.010 3 S CB 0.854 64.069 63.200 0.024 0.000 0.944 3 S HN 0.763 nan 8.310 nan 0.000 0.536 4 E N 0.503 120.711 120.200 0.014 0.000 2.195 4 E HA 0.437 4.784 4.350 -0.005 0.000 0.271 4 E C -0.993 175.414 176.600 -0.322 0.000 0.923 4 E CA -0.533 55.766 56.400 -0.168 0.000 0.790 4 E CB 1.716 31.358 29.700 -0.096 0.000 1.155 4 E HN 0.422 nan 8.360 nan 0.000 0.402 5 T N 2.649 116.843 114.554 -0.600 0.000 2.823 5 T HA 0.548 4.895 4.350 -0.005 0.000 0.279 5 T C -1.003 173.113 174.700 -0.973 0.000 0.998 5 T CA -0.482 61.276 62.100 -0.570 0.000 0.994 5 T CB 0.336 69.002 68.868 -0.337 0.000 0.960 5 T HN 0.206 nan 8.240 nan 0.000 0.448 6 F N 0.898 120.431 119.950 -0.695 0.000 2.588 6 F HA 0.471 4.995 4.527 -0.005 0.000 0.314 6 F C 0.379 175.717 175.800 -0.770 0.000 1.069 6 F CA -1.259 56.259 58.000 -0.803 0.000 0.931 6 F CB 1.484 39.774 39.000 -1.183 0.000 1.260 6 F HN 0.280 nan 8.300 nan 0.000 0.465 7 E N 1.490 121.566 120.200 -0.206 0.000 2.249 7 E HA 0.267 4.614 4.350 -0.005 0.000 0.280 7 E C -0.960 175.714 176.600 0.123 0.000 1.016 7 E CA -0.518 55.859 56.400 -0.038 0.000 0.830 7 E CB 1.219 30.936 29.700 0.029 0.000 1.081 7 E HN 0.310 nan 8.360 nan 0.000 0.395 8 F N 1.330 121.448 119.950 0.280 0.000 2.459 8 F HA 0.003 4.526 4.527 -0.005 0.000 0.346 8 F C 1.631 177.546 175.800 0.193 0.000 1.128 8 F CA 0.257 58.464 58.000 0.345 0.000 1.268 8 F CB 0.502 39.674 39.000 0.287 0.000 1.161 8 F HN 0.277 nan 8.300 nan 0.000 0.583 9 Q N 2.181 122.211 119.800 0.383 0.000 2.349 9 Q HA 0.131 4.469 4.340 -0.005 0.000 0.287 9 Q C 1.041 177.150 176.000 0.182 0.000 1.044 9 Q CA 0.148 56.086 55.803 0.225 0.000 0.918 9 Q CB 1.174 30.017 28.738 0.175 0.000 1.242 9 Q HN 0.912 nan 8.270 nan 0.000 0.405 10 A N 4.329 127.217 122.820 0.114 0.000 1.948 10 A HA -0.267 4.050 4.320 -0.005 0.000 0.220 10 A C 1.616 179.214 177.584 0.024 0.000 1.177 10 A CA 2.130 54.207 52.037 0.066 0.000 0.636 10 A CB -0.441 18.584 19.000 0.043 0.000 0.815 10 A HN 0.982 nan 8.150 nan 0.000 0.449 11 E N -0.531 119.682 120.200 0.022 0.000 2.153 11 E HA -0.133 4.214 4.350 -0.005 0.000 0.194 11 E C 1.828 178.387 176.600 -0.069 0.000 0.988 11 E CA 1.170 57.561 56.400 -0.016 0.000 0.811 11 E CB -0.261 29.439 29.700 0.001 0.000 0.746 11 E HN 0.754 nan 8.360 nan 0.000 0.466 12 I N 0.652 121.185 120.570 -0.061 0.000 2.286 12 I HA -0.217 3.950 4.170 -0.005 0.000 0.245 12 I C 2.332 178.262 176.117 -0.311 0.000 1.104 12 I CA 0.977 62.150 61.300 -0.211 0.000 1.397 12 I CB -0.382 37.575 38.000 -0.072 0.000 1.072 12 I HN 0.064 nan 8.210 nan 0.000 0.417 13 T N 0.120 114.544 114.554 -0.216 0.000 2.699 13 T HA -0.306 4.041 4.350 -0.005 0.000 0.268 13 T C 1.865 176.443 174.700 -0.203 0.000 1.036 13 T CA 1.703 63.655 62.100 -0.247 0.000 1.147 13 T CB -0.299 68.518 68.868 -0.086 0.000 0.862 13 T HN 0.414 nan 8.240 nan 0.000 0.446 14 Q N -0.009 119.708 119.800 -0.138 0.000 2.084 14 Q HA -0.110 4.227 4.340 -0.005 0.000 0.202 14 Q C 2.333 178.251 176.000 -0.136 0.000 0.978 14 Q CA 1.186 56.920 55.803 -0.115 0.000 0.844 14 Q CB -0.246 28.444 28.738 -0.081 0.000 0.898 14 Q HN 0.400 nan 8.270 nan 0.000 0.426 15 L N 0.333 121.461 121.223 -0.158 0.000 2.046 15 L HA -0.160 4.177 4.340 -0.005 0.000 0.208 15 L C 2.141 178.924 176.870 -0.145 0.000 1.077 15 L CA 1.793 56.551 54.840 -0.136 0.000 0.747 15 L CB -0.376 41.592 42.059 -0.153 0.000 0.896 15 L HN 0.322 nan 8.230 nan 0.000 0.432 16 M N -1.629 117.819 119.600 -0.253 0.000 2.117 16 M HA -0.192 4.286 4.480 -0.005 0.000 0.262 16 M C 2.504 178.638 176.300 -0.277 0.000 1.065 16 M CA 1.849 56.960 55.300 -0.316 0.000 1.114 16 M CB -0.506 31.750 32.600 -0.574 0.000 1.361 16 M HN 0.413 nan 8.290 nan 0.000 0.408 17 S N 0.941 116.502 115.700 -0.231 0.000 2.368 17 S HA -0.141 4.326 4.470 -0.005 0.000 0.225 17 S C 1.824 176.360 174.600 -0.107 0.000 1.030 17 S CA 1.103 59.203 58.200 -0.167 0.000 0.999 17 S CB -0.299 62.821 63.200 -0.133 0.000 0.844 17 S HN 0.479 nan 8.310 nan 0.000 0.459 18 L N 0.743 121.910 121.223 -0.093 0.000 2.017 18 L HA -0.064 4.273 4.340 -0.005 0.000 0.208 18 L C 2.170 179.023 176.870 -0.028 0.000 1.073 18 L CA 1.740 56.542 54.840 -0.062 0.000 0.745 18 L CB -0.325 41.689 42.059 -0.075 0.000 0.894 18 L HN 0.403 nan 8.230 nan 0.000 0.432 19 I N -0.396 120.167 120.570 -0.010 0.000 2.252 19 I HA -0.312 3.855 4.170 -0.005 0.000 0.245 19 I C 2.434 178.593 176.117 0.070 0.000 1.102 19 I CA 1.323 62.656 61.300 0.055 0.000 1.385 19 I CB -0.160 37.917 38.000 0.129 0.000 1.064 19 I HN 0.311 nan 8.210 nan 0.000 0.414 20 I N 1.037 121.623 120.570 0.025 0.000 2.614 20 I HA -0.238 3.929 4.170 -0.005 0.000 0.258 20 I C 1.659 177.797 176.117 0.036 0.000 1.189 20 I CA 1.314 62.645 61.300 0.051 0.000 1.462 20 I CB -0.113 37.872 38.000 -0.025 0.000 1.092 20 I HN 0.318 nan 8.210 nan 0.000 0.442 21 N N -0.047 118.660 118.700 0.011 0.000 2.299 21 N HA 0.009 4.746 4.740 -0.005 0.000 0.187 21 N C 0.678 176.205 175.510 0.030 0.000 1.099 21 N CA 0.167 53.224 53.050 0.013 0.000 0.867 21 N CB 0.147 38.628 38.487 -0.009 0.000 0.974 21 N HN 0.173 nan 8.380 nan 0.000 0.477 22 T N 0.681 115.263 114.554 0.045 0.000 2.926 22 T HA 0.129 4.476 4.350 -0.005 0.000 0.307 22 T C 1.374 176.131 174.700 0.095 0.000 1.059 22 T CA -0.229 61.911 62.100 0.067 0.000 1.122 22 T CB 0.857 69.773 68.868 0.080 0.000 0.972 22 T HN 0.013 nan 8.240 nan 0.000 0.545 23 V N 3.758 123.729 119.914 0.094 0.000 3.421 23 V HA 0.348 4.465 4.120 -0.005 0.000 0.316 23 V C 0.575 176.739 176.094 0.117 0.000 1.347 23 V CA -0.757 61.595 62.300 0.087 0.000 1.183 23 V CB -1.870 29.985 31.823 0.052 0.000 1.092 23 V HN 0.833 nan 8.190 nan 0.000 0.433 24 Y N 1.486 121.806 120.300 0.033 0.000 2.987 24 Y HA -0.032 4.515 4.550 -0.005 0.000 0.339 24 Y C 1.649 177.581 175.900 0.052 0.000 1.272 24 Y CA 1.099 59.224 58.100 0.041 0.000 1.562 24 Y CB 0.929 39.419 38.460 0.049 0.000 1.253 24 Y HN 0.275 nan 8.280 nan 0.000 0.604 25 S N 2.821 118.184 115.700 -0.562 0.000 2.486 25 S HA -0.055 4.412 4.470 -0.005 0.000 0.220 25 S C 0.666 175.029 174.600 -0.396 0.000 1.011 25 S CA 0.436 58.420 58.200 -0.359 0.000 0.921 25 S CB -0.063 62.992 63.200 -0.241 0.000 0.785 25 S HN 0.673 nan 8.310 nan 0.000 0.517 26 N N 1.815 120.006 118.700 -0.849 0.000 3.131 26 N HA 0.220 4.957 4.740 -0.005 0.000 0.312 26 N C 0.525 176.093 175.510 0.096 0.000 1.433 26 N CA -0.075 52.782 53.050 -0.323 0.000 1.141 26 N CB -0.069 38.263 38.487 -0.259 0.000 1.431 26 N HN 0.153 nan 8.380 nan 0.000 0.523 27 K N -0.087 120.404 120.400 0.152 0.000 2.362 27 K HA -0.091 4.226 4.320 -0.005 0.000 0.200 27 K C 1.396 178.156 176.600 0.266 0.000 1.046 27 K CA 0.778 57.226 56.287 0.268 0.000 0.952 27 K CB 0.232 32.858 32.500 0.210 0.000 0.753 27 K HN 0.467 nan 8.250 nan 0.000 0.466 28 E N 1.836 122.178 120.200 0.235 0.000 2.401 28 E HA -0.208 4.139 4.350 -0.005 0.000 0.199 28 E C 1.730 178.288 176.600 -0.071 0.000 1.023 28 E CA 1.017 57.500 56.400 0.138 0.000 0.859 28 E CB -0.619 29.227 29.700 0.243 0.000 0.780 28 E HN 0.596 nan 8.360 nan 0.000 0.523 29 I N -0.502 120.060 120.570 -0.014 0.000 2.530 29 I HA -0.200 3.967 4.170 -0.005 0.000 0.257 29 I C 2.548 178.578 176.117 -0.145 0.000 1.179 29 I CA 1.081 62.294 61.300 -0.144 0.000 1.440 29 I CB -0.982 36.999 38.000 -0.031 0.000 1.087 29 I HN -0.001 nan 8.210 nan 0.000 0.440 30 F N 1.662 121.527 119.950 -0.142 0.000 2.154 30 F HA -0.188 4.336 4.527 -0.005 0.000 0.301 30 F C 1.969 177.673 175.800 -0.160 0.000 1.087 30 F CA 1.407 59.308 58.000 -0.165 0.000 1.274 30 F CB -0.992 37.881 39.000 -0.212 0.000 1.009 30 F HN 0.122 nan 8.300 nan 0.000 0.485 31 L N 1.124 121.509 121.223 -1.398 0.000 2.056 31 L HA -0.027 4.310 4.340 -0.005 0.000 0.207 31 L C 2.786 179.396 176.870 -0.433 0.000 1.078 31 L CA 1.678 55.872 54.840 -1.078 0.000 0.749 31 L CB -1.016 40.427 42.059 -1.026 0.000 0.901 31 L HN 0.301 nan 8.230 nan 0.000 0.433 32 R N -0.665 119.645 120.500 -0.317 0.000 2.091 32 R HA -0.174 4.163 4.340 -0.005 0.000 0.238 32 R C 2.032 178.262 176.300 -0.116 0.000 1.136 32 R CA 1.576 57.584 56.100 -0.153 0.000 0.959 32 R CB -0.113 30.112 30.300 -0.125 0.000 0.856 32 R HN 0.386 nan 8.270 nan 0.000 0.437 33 E N 0.778 120.901 120.200 -0.129 0.000 2.051 33 E HA -0.190 4.157 4.350 -0.005 0.000 0.192 33 E C 2.122 178.685 176.600 -0.062 0.000 0.991 33 E CA 1.199 57.553 56.400 -0.078 0.000 0.799 33 E CB -0.241 29.420 29.700 -0.065 0.000 0.748 33 E HN 0.441 nan 8.360 nan 0.000 0.449 34 L N 0.282 121.456 121.223 -0.082 0.000 2.109 34 L HA -0.050 4.287 4.340 -0.005 0.000 0.207 34 L C 2.557 179.400 176.870 -0.047 0.000 1.086 34 L CA 0.581 55.392 54.840 -0.047 0.000 0.760 34 L CB -0.373 41.667 42.059 -0.031 0.000 0.910 34 L HN 0.060 nan 8.230 nan 0.000 0.437 35 I N -0.562 119.968 120.570 -0.066 0.000 2.286 35 I HA -0.256 3.911 4.170 -0.005 0.000 0.248 35 I C 2.611 178.722 176.117 -0.009 0.000 1.115 35 I CA 1.052 62.332 61.300 -0.033 0.000 1.392 35 I CB -0.187 37.792 38.000 -0.034 0.000 1.065 35 I HN 0.165 nan 8.210 nan 0.000 0.418 36 S N 0.847 116.538 115.700 -0.015 0.000 2.368 36 S HA -0.143 4.324 4.470 -0.005 0.000 0.225 36 S C 1.732 176.326 174.600 -0.009 0.000 1.030 36 S CA 1.290 59.491 58.200 0.002 0.000 0.999 36 S CB -0.338 62.859 63.200 -0.004 0.000 0.844 36 S HN 0.443 nan 8.310 nan 0.000 0.459 37 N N 2.159 120.844 118.700 -0.025 0.000 2.120 37 N HA -0.011 4.726 4.740 -0.005 0.000 0.188 37 N C 1.808 177.284 175.510 -0.057 0.000 1.024 37 N CA 1.323 54.349 53.050 -0.040 0.000 0.852 37 N CB -0.751 37.716 38.487 -0.032 0.000 1.003 37 N HN 0.408 nan 8.380 nan 0.000 0.424 38 A N 0.210 122.998 122.820 -0.053 0.000 1.883 38 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 38 A C 2.472 179.991 177.584 -0.107 0.000 1.186 38 A CA 2.040 54.026 52.037 -0.085 0.000 0.624 38 A CB -1.044 17.918 19.000 -0.065 0.000 0.822 38 A HN 0.318 nan 8.150 nan 0.000 0.444 39 S N -0.514 115.169 115.700 -0.027 0.000 2.368 39 S HA -0.223 4.244 4.470 -0.005 0.000 0.225 39 S C 1.848 176.463 174.600 0.024 0.000 1.030 39 S CA 1.906 60.138 58.200 0.053 0.000 0.999 39 S CB -0.482 62.818 63.200 0.167 0.000 0.844 39 S HN 0.663 nan 8.310 nan 0.000 0.459 40 D N 0.692 121.088 120.400 -0.007 0.000 2.117 40 D HA -0.022 4.615 4.640 -0.005 0.000 0.197 40 D C 1.993 178.254 176.300 -0.065 0.000 0.987 40 D CA 1.430 55.416 54.000 -0.024 0.000 0.829 40 D CB -0.425 40.350 40.800 -0.042 0.000 0.961 40 D HN 0.421 nan 8.370 nan 0.000 0.460 41 A N -0.179 122.578 122.820 -0.105 0.000 1.933 41 A HA -0.066 4.251 4.320 -0.005 0.000 0.218 41 A C 2.373 179.856 177.584 -0.168 0.000 1.175 41 A CA 0.988 52.946 52.037 -0.132 0.000 0.628 41 A CB -0.723 18.188 19.000 -0.148 0.000 0.814 41 A HN 0.367 nan 8.150 nan 0.000 0.444 42 L N -0.658 120.408 121.223 -0.262 0.000 2.072 42 L HA -0.150 4.187 4.340 -0.005 0.000 0.205 42 L C 2.059 178.823 176.870 -0.175 0.000 1.079 42 L CA 1.205 55.796 54.840 -0.415 0.000 0.752 42 L CB -0.556 40.865 42.059 -1.064 0.000 0.906 42 L HN 0.250 nan 8.230 nan 0.000 0.436 43 D N 0.391 120.785 120.400 -0.010 0.000 2.133 43 D HA -0.198 4.439 4.640 -0.005 0.000 0.195 43 D C 2.197 178.544 176.300 0.078 0.000 0.997 43 D CA 1.339 55.414 54.000 0.124 0.000 0.840 43 D CB -0.020 40.842 40.800 0.103 0.000 0.947 43 D HN 0.252 nan 8.370 nan 0.000 0.452 44 K N -0.245 120.160 120.400 0.008 0.000 2.062 44 K HA -0.057 4.260 4.320 -0.005 0.000 0.205 44 K C 2.075 178.701 176.600 0.043 0.000 1.051 44 K CA 0.315 56.609 56.287 0.012 0.000 0.941 44 K CB -0.040 32.434 32.500 -0.042 0.000 0.719 44 K HN 0.045 nan 8.250 nan 0.000 0.440 45 I N 1.493 122.058 120.570 -0.008 0.000 2.394 45 I HA -0.192 3.975 4.170 -0.005 0.000 0.251 45 I C 1.957 178.089 176.117 0.025 0.000 1.136 45 I CA 1.281 62.576 61.300 -0.009 0.000 1.425 45 I CB -0.006 37.958 38.000 -0.061 0.000 1.079 45 I HN 0.019 nan 8.210 nan 0.000 0.425 46 R N -1.144 119.385 120.500 0.048 0.000 2.081 46 R HA -0.221 4.116 4.340 -0.005 0.000 0.235 46 R C 2.323 178.676 176.300 0.090 0.000 1.131 46 R CA 1.978 58.123 56.100 0.076 0.000 0.960 46 R CB -0.651 29.727 30.300 0.131 0.000 0.856 46 R HN 0.424 nan 8.270 nan 0.000 0.436 47 Y N 1.527 121.832 120.300 0.008 0.000 2.200 47 Y HA -0.171 4.376 4.550 -0.005 0.000 0.290 47 Y C 2.248 178.145 175.900 -0.005 0.000 1.137 47 Y CA 1.478 59.580 58.100 0.003 0.000 1.163 47 Y CB 0.032 38.493 38.460 0.001 0.000 0.988 47 Y HN -0.154 nan 8.280 nan 0.000 0.518 48 K N -0.509 120.007 120.400 0.193 0.000 2.103 48 K HA -0.147 4.170 4.320 -0.005 0.000 0.207 48 K C 1.970 178.569 176.600 -0.002 0.000 1.048 48 K CA 1.617 57.964 56.287 0.100 0.000 0.930 48 K CB -0.208 32.338 32.500 0.076 0.000 0.716 48 K HN 0.223 nan 8.250 nan 0.000 0.444 49 S N 1.043 116.737 115.700 -0.010 0.000 2.561 49 S HA 0.038 4.505 4.470 -0.005 0.000 0.225 49 S C 1.535 176.099 174.600 -0.060 0.000 0.977 49 S CA 0.277 58.461 58.200 -0.027 0.000 0.926 49 S CB -0.053 63.141 63.200 -0.011 0.000 0.769 49 S HN 0.240 nan 8.310 nan 0.000 0.533 50 L N 0.566 121.717 121.223 -0.119 0.000 2.131 50 L HA -0.066 4.271 4.340 -0.005 0.000 0.210 50 L C 1.856 178.655 176.870 -0.118 0.000 1.092 50 L CA 1.001 55.749 54.840 -0.154 0.000 0.759 50 L CB -0.242 41.639 42.059 -0.297 0.000 0.903 50 L HN 0.234 nan 8.230 nan 0.000 0.435 51 S N -2.567 113.069 115.700 -0.106 0.000 2.603 51 S HA 0.075 4.542 4.470 -0.005 0.000 0.232 51 S C 0.036 174.611 174.600 -0.040 0.000 1.016 51 S CA -0.184 57.974 58.200 -0.070 0.000 0.976 51 S CB 0.462 63.620 63.200 -0.069 0.000 0.921 51 S HN 0.239 nan 8.310 nan 0.000 0.516 52 D N 1.003 121.381 120.400 -0.035 0.000 2.846 52 D HA 0.288 4.925 4.640 -0.005 0.000 0.279 52 D C -2.480 173.810 176.300 -0.017 0.000 1.222 52 D CA -1.692 52.296 54.000 -0.020 0.000 0.769 52 D CB 1.039 41.833 40.800 -0.011 0.000 1.299 52 D HN -0.077 nan 8.370 nan 0.000 0.537 53 P HA -0.111 nan 4.420 nan 0.000 0.219 53 P C 1.374 178.669 177.300 -0.008 0.000 1.146 53 P CA 1.376 64.467 63.100 -0.014 0.000 0.808 53 P CB 0.235 31.927 31.700 -0.014 0.000 0.779 54 K N 0.243 120.639 120.400 -0.007 0.000 2.360 54 K HA -0.174 4.143 4.320 -0.005 0.000 0.201 54 K C 1.954 178.552 176.600 -0.003 0.000 1.046 54 K CA 1.241 57.526 56.287 -0.003 0.000 0.945 54 K CB -1.468 31.030 32.500 -0.002 0.000 0.750 54 K HN 0.242 nan 8.250 nan 0.000 0.464 55 Q N -0.239 119.558 119.800 -0.005 0.000 2.291 55 Q HA 0.015 4.352 4.340 -0.005 0.000 0.206 55 Q C 2.051 178.045 176.000 -0.009 0.000 0.976 55 Q CA 1.090 56.889 55.803 -0.006 0.000 0.875 55 Q CB -0.137 28.597 28.738 -0.006 0.000 0.927 55 Q HN 0.644 nan 8.270 nan 0.000 0.450 56 L N 0.379 121.598 121.223 -0.007 0.000 2.395 56 L HA -0.090 4.247 4.340 -0.005 0.000 0.218 56 L C 1.960 178.830 176.870 0.000 0.000 1.130 56 L CA 0.508 55.344 54.840 -0.006 0.000 0.826 56 L CB -0.171 41.889 42.059 0.000 0.000 0.941 56 L HN 0.185 nan 8.230 nan 0.000 0.451 57 E N -0.149 120.053 120.200 0.002 0.000 2.265 57 E HA -0.180 4.167 4.350 -0.005 0.000 0.196 57 E C 1.998 178.604 176.600 0.010 0.000 0.996 57 E CA 1.673 58.077 56.400 0.007 0.000 0.832 57 E CB -0.086 29.617 29.700 0.006 0.000 0.756 57 E HN 0.587 nan 8.360 nan 0.000 0.491 58 T N -0.848 113.709 114.554 0.005 0.000 2.962 58 T HA -0.128 4.219 4.350 -0.005 0.000 0.270 58 T C 0.787 175.495 174.700 0.014 0.000 1.088 58 T CA 0.987 63.091 62.100 0.007 0.000 1.127 58 T CB 0.126 68.994 68.868 0.000 0.000 0.883 58 T HN -0.028 nan 8.240 nan 0.000 0.493 59 E N 0.651 120.859 120.200 0.013 0.000 2.683 59 E HA 0.299 4.646 4.350 -0.005 0.000 0.389 59 E C -2.775 173.845 176.600 0.033 0.000 1.040 59 E CA -1.496 54.924 56.400 0.033 0.000 0.739 59 E CB 0.937 30.649 29.700 0.019 0.000 1.597 59 E HN -0.052 nan 8.360 nan 0.000 0.381 60 P HA 0.029 nan 4.420 nan 0.000 0.223 60 P C -0.427 176.916 177.300 0.072 0.000 1.151 60 P CA 0.660 63.788 63.100 0.047 0.000 0.787 60 P CB 0.287 32.014 31.700 0.045 0.000 0.788 61 D N -0.045 120.431 120.400 0.127 0.000 2.264 61 D HA 0.222 4.859 4.640 -0.005 0.000 0.250 61 D C 0.069 176.483 176.300 0.190 0.000 1.113 61 D CA 0.014 54.139 54.000 0.209 0.000 0.871 61 D CB 0.671 41.651 40.800 0.301 0.000 1.167 61 D HN 0.019 nan 8.370 nan 0.000 0.447 62 L N 4.110 125.421 121.223 0.146 0.000 2.265 62 L HA 0.513 4.850 4.340 -0.005 0.000 0.289 62 L C -0.476 176.456 176.870 0.104 0.000 1.033 62 L CA -0.816 54.011 54.840 -0.022 0.000 0.814 62 L CB -0.085 41.989 42.059 0.025 0.000 1.203 62 L HN 0.325 nan 8.230 nan 0.000 0.423 63 F N 1.950 121.877 119.950 -0.039 0.000 2.713 63 F HA 0.722 5.247 4.527 -0.004 0.000 0.311 63 F C -1.252 174.527 175.800 -0.034 0.000 1.141 63 F CA -1.189 56.814 58.000 0.004 0.000 0.939 63 F CB 1.235 40.244 39.000 0.015 0.000 1.325 63 F HN 0.054 nan 8.300 nan 0.000 0.453 64 I N 2.240 122.965 120.570 0.258 0.000 2.474 64 I HA 0.578 4.745 4.170 -0.005 0.000 0.294 64 I C -0.655 175.628 176.117 0.276 0.000 1.005 64 I CA -0.772 60.636 61.300 0.180 0.000 1.113 64 I CB 2.154 40.209 38.000 0.093 0.000 1.289 64 I HN 0.731 nan 8.210 nan 0.000 0.436 65 R N 6.515 127.165 120.500 0.251 0.000 2.575 65 R HA 0.683 5.020 4.340 -0.005 0.000 0.293 65 R C -1.762 174.596 176.300 0.096 0.000 0.983 65 R CA -0.571 55.630 56.100 0.168 0.000 0.887 65 R CB 1.723 32.129 30.300 0.177 0.000 1.184 65 R HN 0.606 nan 8.270 nan 0.000 0.445 66 I N 3.140 123.745 120.570 0.058 0.000 2.389 66 I HA 0.312 4.479 4.170 -0.005 0.000 0.288 66 I C -0.586 175.550 176.117 0.033 0.000 0.999 66 I CA -0.531 60.796 61.300 0.045 0.000 1.129 66 I CB 2.414 40.438 38.000 0.040 0.000 1.288 66 I HN 0.539 nan 8.210 nan 0.000 0.444 67 T N 6.966 121.537 114.554 0.029 0.000 2.934 67 T HA 0.347 4.694 4.350 -0.005 0.000 0.328 67 T C -2.632 172.076 174.700 0.012 0.000 1.068 67 T CA -1.349 60.760 62.100 0.016 0.000 1.018 67 T CB 1.224 70.098 68.868 0.009 0.000 1.009 67 T HN 0.274 nan 8.240 nan 0.000 0.471 68 P HA 0.313 nan 4.420 nan 0.000 0.276 68 P C -0.770 176.529 177.300 -0.001 0.000 1.230 68 P CA -0.608 62.501 63.100 0.015 0.000 0.776 68 P CB 0.888 32.605 31.700 0.029 0.000 0.888 69 K N 4.612 125.003 120.400 -0.015 0.000 2.562 69 K HA 0.260 4.577 4.320 -0.005 0.000 0.206 69 K C -2.024 174.569 176.600 -0.012 0.000 1.033 69 K CA -1.695 54.581 56.287 -0.019 0.000 1.029 69 K CB 1.299 33.775 32.500 -0.040 0.000 1.393 69 K HN 0.207 nan 8.250 nan 0.000 0.539 70 P HA -0.256 nan 4.420 nan 0.000 0.215 70 P C 1.506 178.813 177.300 0.012 0.000 1.157 70 P CA 1.574 64.678 63.100 0.007 0.000 0.868 70 P CB 0.387 32.092 31.700 0.008 0.000 0.788 71 E N 0.277 120.485 120.200 0.012 0.000 2.118 71 E HA -0.259 4.088 4.350 -0.005 0.000 0.195 71 E C 1.834 178.452 176.600 0.030 0.000 0.992 71 E CA 1.511 57.923 56.400 0.020 0.000 0.804 71 E CB -1.668 28.044 29.700 0.019 0.000 0.741 71 E HN 0.503 nan 8.360 nan 0.000 0.458 72 Q N -0.937 118.878 119.800 0.025 0.000 2.403 72 Q HA 0.183 4.520 4.340 -0.005 0.000 0.203 72 Q C -0.064 175.963 176.000 0.045 0.000 0.932 72 Q CA 0.263 56.093 55.803 0.045 0.000 0.945 72 Q CB 0.311 29.065 28.738 0.027 0.000 1.045 72 Q HN 0.463 nan 8.270 nan 0.000 0.511 73 K N 0.022 120.437 120.400 0.024 0.000 3.077 73 K HA -0.165 4.152 4.320 -0.005 0.000 0.264 73 K C -1.153 175.431 176.600 -0.026 0.000 1.008 73 K CA 0.120 56.421 56.287 0.023 0.000 0.740 73 K CB -1.678 30.859 32.500 0.061 0.000 1.273 73 K HN 0.031 nan 8.250 nan 0.000 0.477 74 V N 1.076 120.934 119.914 -0.093 0.000 2.680 74 V HA 0.540 4.657 4.120 -0.005 0.000 0.309 74 V C -0.561 175.457 176.094 -0.127 0.000 1.052 74 V CA -0.967 61.198 62.300 -0.225 0.000 0.908 74 V CB 1.863 33.464 31.823 -0.369 0.000 1.001 74 V HN 0.233 nan 8.190 nan 0.000 0.431 75 L N 4.282 125.433 121.223 -0.121 0.000 2.349 75 L HA 0.606 4.943 4.340 -0.005 0.000 0.278 75 L C -0.313 176.529 176.870 -0.048 0.000 0.996 75 L CA 0.133 54.952 54.840 -0.035 0.000 0.825 75 L CB 1.733 43.820 42.059 0.047 0.000 1.243 75 L HN 0.681 nan 8.230 nan 0.000 0.412 76 E N 5.146 125.332 120.200 -0.023 0.000 2.175 76 E HA 0.478 4.825 4.350 -0.005 0.000 0.278 76 E C -1.185 175.430 176.600 0.026 0.000 0.969 76 E CA -0.555 55.840 56.400 -0.009 0.000 0.796 76 E CB 2.037 31.730 29.700 -0.012 0.000 1.104 76 E HN 0.432 nan 8.360 nan 0.000 0.395 77 I N 3.197 123.786 120.570 0.032 0.000 2.382 77 I HA 0.274 4.441 4.170 -0.005 0.000 0.285 77 I C -0.257 175.882 176.117 0.036 0.000 1.007 77 I CA -0.495 60.828 61.300 0.038 0.000 1.142 77 I CB 1.139 39.158 38.000 0.031 0.000 1.289 77 I HN 0.269 nan 8.210 nan 0.000 0.453 78 R N 4.957 125.491 120.500 0.057 0.000 2.589 78 R HA 0.747 5.084 4.340 -0.005 0.000 0.293 78 R C -1.504 174.810 176.300 0.024 0.000 0.963 78 R CA -0.516 55.621 56.100 0.062 0.000 0.905 78 R CB 1.244 31.625 30.300 0.134 0.000 1.144 78 R HN 0.744 nan 8.270 nan 0.000 0.459 79 D N 0.077 120.427 120.400 -0.085 0.000 2.547 79 D HA 0.280 4.917 4.640 -0.005 0.000 0.231 79 D C -0.919 175.130 176.300 -0.418 0.000 1.099 79 D CA -0.868 52.975 54.000 -0.261 0.000 0.901 79 D CB 1.923 42.590 40.800 -0.222 0.000 1.478 79 D HN 0.391 nan 8.370 nan 0.000 0.471 80 S N -0.261 115.007 115.700 -0.721 0.000 2.526 80 S HA 0.475 4.942 4.470 -0.005 0.000 0.247 80 S C 0.874 175.244 174.600 -0.383 0.000 1.076 80 S CA -0.634 57.209 58.200 -0.594 0.000 1.105 80 S CB -0.168 62.519 63.200 -0.854 0.000 0.793 80 S HN 0.667 nan 8.310 nan 0.000 0.458 81 G N 1.249 109.859 108.800 -0.317 0.000 2.489 81 G HA2 0.416 4.373 3.960 -0.005 0.000 0.271 81 G HA3 0.416 4.373 3.960 -0.005 0.000 0.271 81 G C 0.719 175.521 174.900 -0.164 0.000 1.427 81 G CA -0.615 44.338 45.100 -0.245 0.000 1.057 81 G HN 0.426 nan 8.290 nan 0.000 0.532 82 I N -0.240 120.253 120.570 -0.128 0.000 2.614 82 I HA 0.167 4.335 4.170 -0.005 0.000 0.258 82 I C 1.399 177.467 176.117 -0.081 0.000 1.189 82 I CA 1.485 62.732 61.300 -0.089 0.000 1.462 82 I CB -0.521 37.436 38.000 -0.072 0.000 1.092 82 I HN 0.941 nan 8.210 nan 0.000 0.442 83 G N 1.001 109.744 108.800 -0.096 0.000 2.855 83 G HA2 -0.267 3.691 3.960 -0.005 0.000 0.352 83 G HA3 -0.267 3.691 3.960 -0.005 0.000 0.352 83 G C -0.531 174.319 174.900 -0.083 0.000 1.415 83 G CA -0.171 44.881 45.100 -0.081 0.000 0.871 83 G HN 0.267 nan 8.290 nan 0.000 0.543 84 M N 0.945 120.500 119.600 -0.075 0.000 2.393 84 M HA 0.479 4.956 4.480 -0.005 0.000 0.299 84 M C 0.786 177.055 176.300 -0.051 0.000 1.103 84 M CA -0.355 54.889 55.300 -0.093 0.000 0.910 84 M CB 2.577 35.082 32.600 -0.158 0.000 1.659 84 M HN 1.092 nan 8.290 nan 0.000 0.445 85 T N -1.716 112.803 114.554 -0.059 0.000 2.754 85 T HA 0.248 4.595 4.350 -0.005 0.000 0.286 85 T C 0.994 175.620 174.700 -0.123 0.000 0.997 85 T CA -0.526 61.549 62.100 -0.042 0.000 0.982 85 T CB 1.157 69.997 68.868 -0.046 0.000 1.027 85 T HN 0.827 nan 8.240 nan 0.000 0.529 86 K N 0.250 120.508 120.400 -0.238 0.000 2.032 86 K HA -0.137 4.180 4.320 -0.005 0.000 0.209 86 K C 2.457 178.882 176.600 -0.292 0.000 1.048 86 K CA 1.413 57.405 56.287 -0.491 0.000 0.927 86 K CB -0.910 31.058 32.500 -0.886 0.000 0.712 86 K HN 0.729 nan 8.250 nan 0.000 0.441 87 A N 1.206 123.902 122.820 -0.207 0.000 1.933 87 A HA -0.184 4.133 4.320 -0.005 0.000 0.218 87 A C 1.835 179.326 177.584 -0.155 0.000 1.175 87 A CA 1.675 53.618 52.037 -0.157 0.000 0.628 87 A CB -0.423 18.516 19.000 -0.101 0.000 0.814 87 A HN 0.487 nan 8.150 nan 0.000 0.444 88 E N -0.196 119.912 120.200 -0.153 0.000 2.072 88 E HA -0.136 4.211 4.350 -0.005 0.000 0.191 88 E C 1.951 178.408 176.600 -0.239 0.000 0.985 88 E CA 1.096 57.394 56.400 -0.170 0.000 0.801 88 E CB -0.289 29.319 29.700 -0.153 0.000 0.750 88 E HN 0.626 nan 8.360 nan 0.000 0.452 89 L N 0.661 121.734 121.223 -0.251 0.000 2.012 89 L HA -0.226 4.111 4.340 -0.005 0.000 0.210 89 L C 2.452 179.130 176.870 -0.320 0.000 1.073 89 L CA 1.113 55.744 54.840 -0.348 0.000 0.748 89 L CB -0.408 41.542 42.059 -0.182 0.000 0.891 89 L HN 0.162 nan 8.230 nan 0.000 0.431 90 I N -0.210 120.247 120.570 -0.187 0.000 2.142 90 I HA -0.299 3.868 4.170 -0.005 0.000 0.240 90 I C 2.241 178.293 176.117 -0.109 0.000 1.078 90 I CA 1.358 62.573 61.300 -0.143 0.000 1.343 90 I CB -0.422 37.357 38.000 -0.368 0.000 1.046 90 I HN 0.319 nan 8.210 nan 0.000 0.405 91 N N 0.794 119.417 118.700 -0.129 0.000 2.135 91 N HA -0.121 4.616 4.740 -0.005 0.000 0.186 91 N C 1.564 177.020 175.510 -0.090 0.000 1.027 91 N CA 1.241 54.245 53.050 -0.077 0.000 0.849 91 N CB -0.507 37.936 38.487 -0.074 0.000 1.002 91 N HN 0.347 nan 8.380 nan 0.000 0.425 92 N N 0.398 118.996 118.700 -0.169 0.000 2.300 92 N HA 0.046 4.783 4.740 -0.005 0.000 0.179 92 N C 1.567 176.939 175.510 -0.230 0.000 1.016 92 N CA 0.514 53.453 53.050 -0.185 0.000 0.876 92 N CB 0.178 38.524 38.487 -0.235 0.000 0.979 92 N HN 0.241 nan 8.380 nan 0.000 0.432 93 L N -0.676 120.306 121.223 -0.402 0.000 2.307 93 L HA 0.143 4.480 4.340 -0.005 0.000 0.211 93 L C 2.086 178.972 176.870 0.027 0.000 1.099 93 L CA 0.785 55.347 54.840 -0.463 0.000 0.816 93 L CB -0.005 41.258 42.059 -1.326 0.000 0.952 93 L HN 0.158 nan 8.230 nan 0.000 0.455 94 G N -1.082 107.668 108.800 -0.084 0.000 2.775 94 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.198 94 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.198 94 G C 1.375 176.448 174.900 0.288 0.000 1.121 94 G CA 0.866 45.934 45.100 -0.054 0.000 0.686 94 G HN 0.253 nan 8.290 nan 0.000 0.782 95 T N -0.687 113.996 114.554 0.216 0.000 3.022 95 T HA 0.388 4.735 4.350 -0.005 0.000 0.250 95 T C 0.727 175.515 174.700 0.146 0.000 1.060 95 T CA 0.004 62.230 62.100 0.211 0.000 1.013 95 T CB -0.165 68.807 68.868 0.173 0.000 0.982 95 T HN 0.397 nan 8.240 nan 0.000 0.508 96 I N 0.215 120.855 120.570 0.116 0.000 2.540 96 I HA 0.756 4.923 4.170 -0.005 0.000 0.280 96 I C -0.045 176.126 176.117 0.091 0.000 1.083 96 I CA -1.665 59.687 61.300 0.088 0.000 1.080 96 I CB 1.033 39.063 38.000 0.050 0.000 1.205 96 I HN 0.011 nan 8.210 nan 0.000 0.459 97 A N 4.239 127.120 122.820 0.103 0.000 2.531 97 A HA 0.575 4.892 4.320 -0.005 0.000 0.236 97 A C 0.938 178.571 177.584 0.080 0.000 1.062 97 A CA 0.384 52.479 52.037 0.097 0.000 0.760 97 A CB 0.261 19.304 19.000 0.071 0.000 0.995 97 A HN 1.095 nan 8.150 nan 0.000 0.501 98 A N 1.594 124.471 122.820 0.096 0.000 2.466 98 A HA 0.465 4.782 4.320 -0.005 0.000 0.238 98 A C 1.693 179.323 177.584 0.078 0.000 1.074 98 A CA 0.388 52.474 52.037 0.081 0.000 0.774 98 A CB -0.413 18.650 19.000 0.105 0.000 1.015 98 A HN 2.171 nan 8.150 nan 0.000 0.498 99 A N 1.870 124.728 122.820 0.063 0.000 1.927 99 A HA -0.050 4.267 4.320 -0.005 0.000 0.220 99 A C 2.056 179.700 177.584 0.101 0.000 1.185 99 A CA 2.407 54.483 52.037 0.065 0.000 0.639 99 A CB -1.117 17.910 19.000 0.045 0.000 0.820 99 A HN 1.601 nan 8.150 nan 0.000 0.451 100 G N -2.069 106.814 108.800 0.137 0.000 2.920 100 G HA2 0.212 4.169 3.960 -0.005 0.000 0.208 100 G HA3 0.212 4.169 3.960 -0.005 0.000 0.208 100 G C 1.127 176.182 174.900 0.259 0.000 1.159 100 G CA 1.061 46.308 45.100 0.245 0.000 0.784 100 G HN 0.430 nan 8.290 nan 0.000 0.535 101 T N 0.991 115.640 114.554 0.158 0.000 2.334 101 T HA -0.186 4.161 4.350 -0.005 0.000 0.224 101 T C 2.076 176.835 174.700 0.098 0.000 1.464 101 T CA 1.406 63.575 62.100 0.114 0.000 1.331 101 T CB -0.329 68.569 68.868 0.051 0.000 0.874 101 T HN 0.329 nan 8.240 nan 0.000 0.385 102 K N 0.749 121.177 120.400 0.047 0.000 2.285 102 K HA -0.364 3.953 4.320 -0.005 0.000 0.214 102 K C 2.245 178.857 176.600 0.020 0.000 1.015 102 K CA 2.047 58.346 56.287 0.020 0.000 0.930 102 K CB -0.637 31.879 32.500 0.027 0.000 0.887 102 K HN 0.417 nan 8.250 nan 0.000 0.486 103 A N -0.101 122.775 122.820 0.094 0.000 1.933 103 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 103 A C 1.975 179.529 177.584 -0.050 0.000 1.175 103 A CA 1.577 53.699 52.037 0.141 0.000 0.628 103 A CB -0.709 18.495 19.000 0.340 0.000 0.814 103 A HN 0.558 nan 8.150 nan 0.000 0.444 104 F N 0.094 119.812 119.950 -0.387 0.000 2.186 104 F HA -0.074 4.450 4.527 -0.005 0.000 0.299 104 F C 2.196 177.709 175.800 -0.477 0.000 1.090 104 F CA 1.698 59.152 58.000 -0.911 0.000 1.307 104 F CB -0.337 38.265 39.000 -0.665 0.000 1.019 104 F HN 0.144 nan 8.300 nan 0.000 0.489 105 M N -0.083 119.287 119.600 -0.384 0.000 2.159 105 M HA -0.198 4.279 4.480 -0.005 0.000 0.263 105 M C 2.034 178.135 176.300 -0.332 0.000 1.063 105 M CA 1.789 56.853 55.300 -0.394 0.000 1.110 105 M CB -0.457 32.028 32.600 -0.192 0.000 1.374 105 M HN 0.164 nan 8.290 nan 0.000 0.411 106 E N 0.299 120.362 120.200 -0.228 0.000 2.077 106 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 106 E C 2.067 178.557 176.600 -0.184 0.000 0.989 106 E CA 1.279 57.587 56.400 -0.154 0.000 0.800 106 E CB -0.141 29.519 29.700 -0.066 0.000 0.746 106 E HN 0.504 nan 8.360 nan 0.000 0.452 107 A N 1.080 123.743 122.820 -0.262 0.000 1.902 107 A HA -0.162 4.155 4.320 -0.005 0.000 0.217 107 A C 2.170 179.574 177.584 -0.300 0.000 1.181 107 A CA 0.981 52.882 52.037 -0.227 0.000 0.623 107 A CB -0.622 18.247 19.000 -0.219 0.000 0.818 107 A HN 0.138 nan 8.150 nan 0.000 0.443 108 L N -0.385 120.523 121.223 -0.524 0.000 2.012 108 L HA -0.200 4.137 4.340 -0.005 0.000 0.210 108 L C 2.789 179.511 176.870 -0.246 0.000 1.073 108 L CA 1.698 56.270 54.840 -0.447 0.000 0.748 108 L CB -0.535 41.157 42.059 -0.610 0.000 0.891 108 L HN 0.330 nan 8.230 nan 0.000 0.431 109 S N -0.389 115.181 115.700 -0.217 0.000 2.440 109 S HA -0.134 4.333 4.470 -0.005 0.000 0.238 109 S C 1.876 176.420 174.600 -0.093 0.000 1.010 109 S CA 1.104 59.224 58.200 -0.133 0.000 0.972 109 S CB -0.168 62.964 63.200 -0.115 0.000 0.774 109 S HN 0.516 nan 8.310 nan 0.000 0.501 110 A N -0.042 122.721 122.820 -0.096 0.000 2.147 110 A HA 0.541 4.858 4.320 -0.005 0.000 0.211 110 A C 1.611 179.172 177.584 -0.039 0.000 1.160 110 A CA 0.859 52.864 52.037 -0.054 0.000 0.781 110 A CB -0.154 18.823 19.000 -0.038 0.000 0.842 110 A HN 0.750 nan 8.150 nan 0.000 0.475 111 G N -2.249 106.518 108.800 -0.056 0.000 2.227 111 G HA2 0.241 4.198 3.960 -0.005 0.000 0.168 111 G HA3 0.241 4.198 3.960 -0.005 0.000 0.168 111 G C 0.377 175.267 174.900 -0.017 0.000 1.006 111 G CA -0.011 45.072 45.100 -0.027 0.000 0.684 111 G HN 1.354 nan 8.290 nan 0.000 0.489 112 A N 0.552 123.346 122.820 -0.044 0.000 2.531 112 A HA 0.444 4.761 4.320 -0.005 0.000 0.236 112 A C 0.524 178.107 177.584 -0.003 0.000 1.062 112 A CA 0.576 52.611 52.037 -0.004 0.000 0.760 112 A CB 0.241 19.232 19.000 -0.016 0.000 0.995 112 A HN 0.349 nan 8.150 nan 0.000 0.501 113 D N 1.821 122.260 120.400 0.065 0.000 2.455 113 D HA 0.061 4.698 4.640 -0.005 0.000 0.241 113 D C 1.351 177.661 176.300 0.018 0.000 1.138 113 D CA -0.021 54.027 54.000 0.080 0.000 0.877 113 D CB 1.012 41.899 40.800 0.146 0.000 1.187 113 D HN 0.214 nan 8.370 nan 0.000 0.451 114 V N 3.518 123.303 119.914 -0.215 0.000 2.546 114 V HA -0.252 3.865 4.120 -0.005 0.000 0.254 114 V C 2.500 178.567 176.094 -0.044 0.000 1.076 114 V CA 1.945 64.111 62.300 -0.224 0.000 1.087 114 V CB -0.628 30.708 31.823 -0.813 0.000 0.674 114 V HN 0.630 nan 8.190 nan 0.000 0.470 115 S N -0.653 115.032 115.700 -0.026 0.000 2.469 115 S HA -0.154 4.313 4.470 -0.005 0.000 0.238 115 S C 1.754 176.397 174.600 0.072 0.000 0.998 115 S CA 1.244 59.471 58.200 0.046 0.000 0.957 115 S CB -0.412 62.850 63.200 0.103 0.000 0.764 115 S HN 0.612 nan 8.310 nan 0.000 0.514 116 M N 0.590 120.285 119.600 0.158 0.000 2.686 116 M HA 0.118 4.596 4.480 -0.005 0.000 0.246 116 M C 1.804 178.201 176.300 0.163 0.000 1.096 116 M CA 0.409 55.849 55.300 0.233 0.000 1.076 116 M CB -0.333 32.508 32.600 0.402 0.000 1.504 116 M HN 0.441 nan 8.290 nan 0.000 0.524 117 I N 0.354 120.854 120.570 -0.116 0.000 2.264 117 I HA -0.232 3.935 4.170 -0.005 0.000 0.248 117 I C 2.121 178.071 176.117 -0.279 0.000 1.111 117 I CA 1.533 62.423 61.300 -0.684 0.000 1.382 117 I CB -0.178 37.404 38.000 -0.697 0.000 1.060 117 I HN 0.305 nan 8.210 nan 0.000 0.418 118 G N -0.403 108.337 108.800 -0.101 0.000 2.422 118 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.218 118 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.218 118 G C 1.461 176.354 174.900 -0.010 0.000 1.140 118 G CA 0.385 45.458 45.100 -0.045 0.000 0.775 118 G HN 0.497 nan 8.290 nan 0.000 0.545 119 Q N -0.843 118.971 119.800 0.025 0.000 2.369 119 Q HA 0.060 4.397 4.340 -0.005 0.000 0.206 119 Q C 1.359 177.263 176.000 -0.161 0.000 0.963 119 Q CA 0.538 56.307 55.803 -0.056 0.000 0.894 119 Q CB -0.059 28.638 28.738 -0.068 0.000 0.965 119 Q HN 0.587 nan 8.270 nan 0.000 0.475 120 F N -0.788 119.121 119.950 -0.069 0.000 2.727 120 F HA 0.258 4.782 4.527 -0.005 0.000 0.302 120 F C 1.401 177.172 175.800 -0.048 0.000 1.097 120 F CA 0.410 58.388 58.000 -0.037 0.000 1.330 120 F CB 0.630 39.627 39.000 -0.006 0.000 1.084 120 F HN 0.067 nan 8.300 nan 0.000 0.578 121 G N 0.825 109.663 108.800 0.064 0.000 2.160 121 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.251 121 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.251 121 G C 0.529 175.467 174.900 0.064 0.000 1.008 121 G CA 0.541 45.663 45.100 0.036 0.000 0.724 121 G HN 0.643 nan 8.290 nan 0.000 0.514 122 V N -3.140 116.805 119.914 0.052 0.000 3.078 122 V HA 0.690 4.807 4.120 -0.005 0.000 0.344 122 V C 1.806 177.976 176.094 0.128 0.000 1.409 122 V CA 1.019 63.413 62.300 0.157 0.000 1.146 122 V CB 0.150 32.077 31.823 0.173 0.000 1.126 122 V HN 0.804 nan 8.190 nan 0.000 0.513 123 G N 0.523 109.329 108.800 0.010 0.000 2.498 123 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.219 123 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.219 123 G C 1.097 175.997 174.900 -0.001 0.000 1.119 123 G CA 1.082 46.164 45.100 -0.029 0.000 0.766 123 G HN 0.624 nan 8.290 nan 0.000 0.552 124 F N 1.111 120.955 119.950 -0.176 0.000 2.120 124 F HA -0.159 4.365 4.527 -0.005 0.000 0.300 124 F C 2.101 177.728 175.800 -0.288 0.000 1.095 124 F CA 1.169 58.976 58.000 -0.321 0.000 1.249 124 F CB -0.209 38.447 39.000 -0.573 0.000 0.995 124 F HN 0.228 nan 8.300 nan 0.000 0.480 125 Y N 0.516 120.799 120.300 -0.027 0.000 2.616 125 Y HA -0.061 4.486 4.550 -0.005 0.000 0.296 125 Y C 2.728 178.614 175.900 -0.025 0.000 1.154 125 Y CA 0.764 58.855 58.100 -0.016 0.000 1.325 125 Y CB -1.132 37.444 38.460 0.194 0.000 1.007 125 Y HN 0.229 nan 8.280 nan 0.000 0.542 126 S N 0.406 116.111 115.700 0.009 0.000 2.469 126 S HA -0.180 4.287 4.470 -0.005 0.000 0.238 126 S C 1.835 176.403 174.600 -0.054 0.000 0.998 126 S CA 1.116 59.327 58.200 0.019 0.000 0.957 126 S CB -0.988 62.220 63.200 0.013 0.000 0.764 126 S HN 0.565 nan 8.310 nan 0.000 0.514 127 L N -1.787 119.276 121.223 -0.266 0.000 2.191 127 L HA 0.233 4.570 4.340 -0.005 0.000 0.212 127 L C 1.812 178.408 176.870 -0.456 0.000 1.103 127 L CA 1.373 55.958 54.840 -0.424 0.000 0.769 127 L CB -1.510 40.163 42.059 -0.643 0.000 0.908 127 L HN 0.128 nan 8.230 nan 0.000 0.438 128 F N 0.058 119.928 119.950 -0.133 0.000 2.699 128 F HA 0.064 4.589 4.527 -0.004 0.000 0.298 128 F C 1.996 177.756 175.800 -0.067 0.000 1.154 128 F CA 0.555 58.509 58.000 -0.078 0.000 1.457 128 F CB -0.719 38.267 39.000 -0.023 0.000 1.106 128 F HN 0.081 nan 8.300 nan 0.000 0.585 129 L N -0.491 120.757 121.223 0.042 0.000 2.131 129 L HA -0.160 4.177 4.340 -0.005 0.000 0.210 129 L C 2.143 178.982 176.870 -0.053 0.000 1.092 129 L CA 1.262 56.123 54.840 0.034 0.000 0.759 129 L CB -0.521 41.579 42.059 0.069 0.000 0.903 129 L HN 0.212 nan 8.230 nan 0.000 0.435 130 V N -5.165 114.603 119.914 -0.243 0.000 3.612 130 V HA 0.519 4.636 4.120 -0.005 0.000 0.268 130 V C 0.634 176.606 176.094 -0.202 0.000 1.365 130 V CA 0.061 62.181 62.300 -0.298 0.000 1.044 130 V CB 0.050 31.429 31.823 -0.739 0.000 0.820 130 V HN 0.115 nan 8.190 nan 0.000 0.444 131 A N 1.524 124.237 122.820 -0.179 0.000 2.374 131 A HA 0.743 5.060 4.320 -0.005 0.000 0.317 131 A C -0.051 177.593 177.584 0.101 0.000 1.094 131 A CA 0.178 52.173 52.037 -0.071 0.000 0.765 131 A CB 1.599 20.497 19.000 -0.171 0.000 1.268 131 A HN 0.415 nan 8.150 nan 0.000 0.438 132 D N 0.016 120.512 120.400 0.159 0.000 2.398 132 D HA 0.205 4.842 4.640 -0.005 0.000 0.210 132 D C 0.418 176.876 176.300 0.263 0.000 1.094 132 D CA 0.070 54.207 54.000 0.228 0.000 0.839 132 D CB 0.311 41.188 40.800 0.130 0.000 0.963 132 D HN 0.485 nan 8.370 nan 0.000 0.506 133 R N -0.353 120.298 120.500 0.253 0.000 2.629 133 R HA 0.592 4.929 4.340 -0.005 0.000 0.266 133 R C -2.421 174.064 176.300 0.309 0.000 1.051 133 R CA -0.922 55.316 56.100 0.230 0.000 0.895 133 R CB 2.304 32.589 30.300 -0.026 0.000 1.246 133 R HN -0.043 nan 8.270 nan 0.000 0.459 134 V N 3.123 123.222 119.914 0.309 0.000 2.888 134 V HA 0.452 4.569 4.120 -0.005 0.000 0.309 134 V C -1.638 174.706 176.094 0.416 0.000 1.114 134 V CA -0.465 62.037 62.300 0.337 0.000 0.940 134 V CB 2.438 34.336 31.823 0.126 0.000 1.021 134 V HN 0.877 nan 8.190 nan 0.000 0.426 135 Q N 4.091 124.156 119.800 0.443 0.000 2.322 135 Q HA 0.631 4.968 4.340 -0.005 0.000 0.265 135 Q C -1.215 175.001 176.000 0.360 0.000 0.985 135 Q CA -0.648 55.398 55.803 0.405 0.000 0.849 135 Q CB 2.509 31.469 28.738 0.369 0.000 1.274 135 Q HN 0.647 nan 8.270 nan 0.000 0.449 136 V N 5.085 125.265 119.914 0.444 0.000 2.333 136 V HA 0.347 4.464 4.120 -0.005 0.000 0.274 136 V C -0.247 175.986 176.094 0.232 0.000 1.028 136 V CA -0.332 62.138 62.300 0.283 0.000 0.851 136 V CB 0.538 32.462 31.823 0.167 0.000 1.000 136 V HN 0.653 nan 8.190 nan 0.000 0.456 137 I N 4.311 124.976 120.570 0.158 0.000 2.339 137 I HA 0.530 4.698 4.170 -0.005 0.000 0.290 137 I C 0.201 176.370 176.117 0.087 0.000 0.994 137 I CA 0.260 61.642 61.300 0.137 0.000 1.191 137 I CB 1.660 39.728 38.000 0.114 0.000 1.343 137 I HN 0.581 nan 8.210 nan 0.000 0.458 138 S N 5.095 120.852 115.700 0.093 0.000 2.546 138 S HA 0.644 5.111 4.470 -0.005 0.000 0.274 138 S C -1.092 173.546 174.600 0.065 0.000 1.121 138 S CA -0.687 57.542 58.200 0.049 0.000 0.887 138 S CB 1.501 64.705 63.200 0.007 0.000 1.094 138 S HN 0.514 nan 8.310 nan 0.000 0.474 139 K N 2.107 122.525 120.400 0.029 0.000 2.604 139 K HA 0.518 4.835 4.320 -0.005 0.000 0.247 139 K C -0.729 175.875 176.600 0.007 0.000 0.956 139 K CA -0.280 56.025 56.287 0.030 0.000 0.896 139 K CB 1.481 33.991 32.500 0.017 0.000 1.131 139 K HN 0.463 nan 8.250 nan 0.000 0.440 140 S N 3.033 118.744 115.700 0.018 0.000 2.610 140 S HA 0.248 4.715 4.470 -0.005 0.000 0.273 140 S C 0.678 175.282 174.600 0.007 0.000 1.274 140 S CA -0.478 57.721 58.200 -0.001 0.000 1.023 140 S CB 0.668 63.865 63.200 -0.004 0.000 0.962 140 S HN 0.653 nan 8.310 nan 0.000 0.523 141 N N 2.403 121.101 118.700 -0.004 0.000 2.348 141 N HA -0.073 4.664 4.740 -0.005 0.000 0.185 141 N C 0.369 175.885 175.510 0.010 0.000 1.019 141 N CA 1.016 54.067 53.050 0.002 0.000 0.880 141 N CB -0.208 38.277 38.487 -0.004 0.000 0.965 141 N HN 0.600 nan 8.380 nan 0.000 0.437 142 D N -0.397 120.010 120.400 0.012 0.000 2.339 142 D HA 0.074 4.712 4.640 -0.005 0.000 0.217 142 D C -0.106 176.216 176.300 0.036 0.000 1.050 142 D CA 0.444 54.454 54.000 0.017 0.000 0.856 142 D CB 0.461 41.265 40.800 0.007 0.000 0.922 142 D HN 0.153 nan 8.370 nan 0.000 0.518 143 D N -0.603 119.830 120.400 0.055 0.000 2.677 143 D HA 0.129 4.766 4.640 -0.005 0.000 0.298 143 D C -0.473 175.891 176.300 0.108 0.000 1.250 143 D CA -0.446 53.617 54.000 0.105 0.000 0.888 143 D CB 1.520 42.407 40.800 0.144 0.000 1.397 143 D HN -0.337 nan 8.370 nan 0.000 0.461 144 E N 0.232 120.520 120.200 0.147 0.000 2.376 144 E HA 0.129 4.476 4.350 -0.005 0.000 0.254 144 E C -0.190 176.402 176.600 -0.013 0.000 1.213 144 E CA -0.316 56.088 56.400 0.006 0.000 0.945 144 E CB 0.418 30.038 29.700 -0.135 0.000 1.057 144 E HN 0.330 nan 8.360 nan 0.000 0.479 145 Q N 0.629 120.359 119.800 -0.118 0.000 2.304 145 Q HA 0.182 4.519 4.340 -0.005 0.000 0.260 145 Q C -1.462 174.418 176.000 -0.199 0.000 0.965 145 Q CA 0.099 55.864 55.803 -0.064 0.000 0.898 145 Q CB 0.340 29.053 28.738 -0.042 0.000 1.196 145 Q HN 0.364 nan 8.270 nan 0.000 0.402 146 Y N 2.611 122.945 120.300 0.057 0.000 2.536 146 Y HA 0.506 5.053 4.550 -0.005 0.000 0.347 146 Y C -0.509 175.460 175.900 0.116 0.000 1.000 146 Y CA -0.951 57.200 58.100 0.086 0.000 1.051 146 Y CB 1.735 40.248 38.460 0.088 0.000 1.259 146 Y HN 0.489 nan 8.280 nan 0.000 0.468 147 I N 1.704 122.470 120.570 0.326 0.000 2.362 147 I HA 0.182 4.349 4.170 -0.005 0.000 0.289 147 I C -1.264 175.070 176.117 0.362 0.000 0.994 147 I CA -0.471 61.004 61.300 0.290 0.000 1.158 147 I CB 1.108 39.236 38.000 0.213 0.000 1.315 147 I HN 0.545 nan 8.210 nan 0.000 0.451 148 W N 7.521 128.919 121.300 0.163 0.000 2.391 148 W HA 0.514 5.171 4.660 -0.005 0.000 0.311 148 W C -0.443 176.198 176.519 0.203 0.000 1.087 148 W CA -0.306 57.138 57.345 0.165 0.000 1.209 148 W CB 1.094 30.582 29.460 0.047 0.000 1.273 148 W HN 0.454 nan 8.180 nan 0.000 0.482 149 E N 4.561 124.672 120.200 -0.148 0.000 2.256 149 E HA 0.500 4.847 4.350 -0.005 0.000 0.268 149 E C -1.544 174.864 176.600 -0.320 0.000 0.877 149 E CA -0.627 55.719 56.400 -0.089 0.000 0.757 149 E CB 1.948 31.666 29.700 0.031 0.000 1.183 149 E HN 0.268 nan 8.360 nan 0.000 0.418 150 S N 2.767 118.406 115.700 -0.102 0.000 2.546 150 S HA 0.362 4.829 4.470 -0.005 0.000 0.274 150 S C -0.978 173.779 174.600 0.263 0.000 1.121 150 S CA -0.771 57.484 58.200 0.091 0.000 0.887 150 S CB 0.881 64.243 63.200 0.270 0.000 1.094 150 S HN 0.638 nan 8.310 nan 0.000 0.474 151 N N 2.412 121.232 118.700 0.201 0.000 2.416 151 N HA 0.367 5.104 4.740 -0.005 0.000 0.267 151 N C 0.583 176.113 175.510 0.034 0.000 1.294 151 N CA 0.228 53.382 53.050 0.173 0.000 0.891 151 N CB 0.233 38.762 38.487 0.069 0.000 1.238 151 N HN 1.291 nan 8.380 nan 0.000 0.508 152 A N -1.854 120.903 122.820 -0.106 0.000 3.413 152 A HA -0.115 4.202 4.320 -0.005 0.000 0.268 152 A C 1.001 178.417 177.584 -0.280 0.000 1.128 152 A CA 1.118 52.839 52.037 -0.527 0.000 1.062 152 A CB -2.203 16.292 19.000 -0.843 0.000 1.121 152 A HN 0.798 nan 8.150 nan 0.000 0.895 153 G N -1.937 106.817 108.800 -0.077 0.000 2.621 153 G HA2 0.513 4.470 3.960 -0.005 0.000 0.271 153 G HA3 0.513 4.470 3.960 -0.005 0.000 0.271 153 G C 1.200 176.147 174.900 0.079 0.000 1.236 153 G CA 0.059 45.152 45.100 -0.012 0.000 0.958 153 G HN 1.412 nan 8.290 nan 0.000 0.512 154 G N -1.069 107.800 108.800 0.115 0.000 2.679 154 G HA2 0.265 4.222 3.960 -0.005 0.000 0.212 154 G HA3 0.265 4.222 3.960 -0.005 0.000 0.212 154 G C 0.803 175.962 174.900 0.432 0.000 1.137 154 G CA 1.277 46.513 45.100 0.226 0.000 0.787 154 G HN 1.064 nan 8.290 nan 0.000 0.534 155 S N -0.635 115.282 115.700 0.361 0.000 2.599 155 S HA 0.805 5.272 4.470 -0.005 0.000 0.287 155 S C -0.778 173.943 174.600 0.201 0.000 1.105 155 S CA -1.116 57.190 58.200 0.177 0.000 0.899 155 S CB 2.129 65.318 63.200 -0.018 0.000 1.100 155 S HN 0.499 nan 8.310 nan 0.000 0.482 156 F N -0.900 118.950 119.950 -0.167 0.000 2.640 156 F HA 0.908 5.432 4.527 -0.005 0.000 0.324 156 F C -0.348 175.332 175.800 -0.201 0.000 1.077 156 F CA -0.763 57.044 58.000 -0.322 0.000 0.965 156 F CB 1.284 39.794 39.000 -0.816 0.000 1.351 156 F HN 0.779 nan 8.300 nan 0.000 0.487 157 T N -0.593 113.935 114.554 -0.043 0.000 2.912 157 T HA 0.810 5.157 4.350 -0.005 0.000 0.288 157 T C -1.342 173.462 174.700 0.174 0.000 1.030 157 T CA -0.789 61.333 62.100 0.036 0.000 1.020 157 T CB 1.641 70.511 68.868 0.003 0.000 1.056 157 T HN 0.733 nan 8.240 nan 0.000 0.480 158 V N 2.025 122.119 119.914 0.300 0.000 2.577 158 V HA 0.679 4.796 4.120 -0.005 0.000 0.303 158 V C -0.353 175.929 176.094 0.312 0.000 1.042 158 V CA -0.654 61.845 62.300 0.333 0.000 0.872 158 V CB 1.999 34.022 31.823 0.334 0.000 0.998 158 V HN 1.204 nan 8.190 nan 0.000 0.423 159 T N 4.993 119.746 114.554 0.332 0.000 2.921 159 T HA 0.478 4.825 4.350 -0.005 0.000 0.297 159 T C -0.632 174.245 174.700 0.294 0.000 1.013 159 T CA -0.487 61.776 62.100 0.272 0.000 0.990 159 T CB 1.768 70.731 68.868 0.160 0.000 1.023 159 T HN 0.503 nan 8.240 nan 0.000 0.447 160 L N 3.208 124.535 121.223 0.173 0.000 2.540 160 L HA 0.207 4.544 4.340 -0.005 0.000 0.276 160 L C 0.179 176.974 176.870 -0.125 0.000 1.212 160 L CA 0.227 54.932 54.840 -0.224 0.000 0.893 160 L CB 0.179 42.129 42.059 -0.182 0.000 1.138 160 L HN 0.554 nan 8.230 nan 0.000 0.491 161 D N 4.725 125.013 120.400 -0.187 0.000 2.365 161 D HA 0.111 4.748 4.640 -0.005 0.000 0.237 161 D C -0.112 176.156 176.300 -0.054 0.000 1.190 161 D CA 0.189 54.151 54.000 -0.062 0.000 0.867 161 D CB 0.519 41.300 40.800 -0.032 0.000 1.050 161 D HN 0.695 nan 8.370 nan 0.000 0.491 162 E N 2.316 122.504 120.200 -0.020 0.000 2.734 162 E HA 0.076 4.423 4.350 -0.005 0.000 0.211 162 E C 0.972 177.577 176.600 0.007 0.000 0.991 162 E CA -0.005 56.388 56.400 -0.012 0.000 1.065 162 E CB 0.986 30.679 29.700 -0.012 0.000 1.047 162 E HN 0.403 nan 8.360 nan 0.000 0.470 163 V N -3.529 116.396 119.914 0.018 0.000 3.426 163 V HA 0.304 4.421 4.120 -0.005 0.000 0.271 163 V C 0.319 176.435 176.094 0.037 0.000 1.530 163 V CA -0.419 61.899 62.300 0.030 0.000 1.021 163 V CB 0.333 32.182 31.823 0.042 0.000 0.824 163 V HN -0.005 nan 8.190 nan 0.000 0.432 164 N N 1.650 120.372 118.700 0.037 0.000 2.459 164 N HA 0.347 5.084 4.740 -0.005 0.000 0.288 164 N C -0.420 175.109 175.510 0.031 0.000 1.186 164 N CA -0.451 52.624 53.050 0.042 0.000 0.917 164 N CB 1.767 40.287 38.487 0.055 0.000 1.219 164 N HN 0.551 nan 8.380 nan 0.000 0.525 165 E N 0.939 121.158 120.200 0.032 0.000 2.467 165 E HA -0.085 4.263 4.350 -0.005 0.000 0.264 165 E C -0.354 176.263 176.600 0.027 0.000 1.020 165 E CA -0.235 56.181 56.400 0.027 0.000 0.945 165 E CB 0.612 30.329 29.700 0.029 0.000 0.942 165 E HN 0.137 nan 8.360 nan 0.000 0.449 166 R N 3.639 124.152 120.500 0.023 0.000 2.442 166 R HA 0.182 4.519 4.340 -0.005 0.000 0.291 166 R C 0.129 176.449 176.300 0.032 0.000 1.069 166 R CA -0.103 56.009 56.100 0.021 0.000 1.022 166 R CB -0.302 30.007 30.300 0.016 0.000 0.976 166 R HN 0.496 nan 8.270 nan 0.000 0.443 167 I N -1.093 119.496 120.570 0.032 0.000 2.392 167 I HA 0.374 4.541 4.170 -0.005 0.000 0.295 167 I C 1.174 177.309 176.117 0.030 0.000 0.985 167 I CA -0.547 60.777 61.300 0.042 0.000 1.221 167 I CB 1.841 39.864 38.000 0.039 0.000 1.366 167 I HN 0.521 nan 8.210 nan 0.000 0.467 168 G N 5.831 114.654 108.800 0.038 0.000 2.446 168 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.217 168 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.217 168 G C 0.755 175.658 174.900 0.006 0.000 1.168 168 G CA 0.402 45.517 45.100 0.025 0.000 0.771 168 G HN 0.800 nan 8.290 nan 0.000 0.551 169 R N -1.980 118.514 120.500 -0.011 0.000 2.644 169 R HA 0.497 4.834 4.340 -0.005 0.000 0.257 169 R C -0.293 175.962 176.300 -0.075 0.000 1.082 169 R CA 0.290 56.367 56.100 -0.037 0.000 0.927 169 R CB 0.604 30.877 30.300 -0.045 0.000 1.258 169 R HN 0.893 nan 8.270 nan 0.000 0.459 170 G N 0.920 109.675 108.800 -0.075 0.000 2.306 170 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.262 170 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.262 170 G C -1.466 173.393 174.900 -0.068 0.000 1.263 170 G CA -0.318 44.718 45.100 -0.108 0.000 1.088 170 G HN 0.630 nan 8.290 nan 0.000 0.489 171 T N 0.202 114.713 114.554 -0.072 0.000 2.933 171 T HA 0.649 4.996 4.350 -0.005 0.000 0.305 171 T C -0.510 174.183 174.700 -0.011 0.000 1.092 171 T CA -0.343 61.734 62.100 -0.038 0.000 1.008 171 T CB 1.669 70.498 68.868 -0.065 0.000 1.102 171 T HN 0.664 nan 8.240 nan 0.000 0.469 172 I N 2.842 123.426 120.570 0.023 0.000 2.389 172 I HA 0.366 4.533 4.170 -0.005 0.000 0.288 172 I C -1.019 175.133 176.117 0.058 0.000 0.999 172 I CA -0.918 60.407 61.300 0.041 0.000 1.129 172 I CB 1.539 39.570 38.000 0.052 0.000 1.288 172 I HN 0.303 nan 8.210 nan 0.000 0.444 173 L N 7.042 128.296 121.223 0.051 0.000 2.261 173 L HA 0.359 4.697 4.340 -0.005 0.000 0.289 173 L C 0.332 177.223 176.870 0.034 0.000 1.059 173 L CA 0.085 54.966 54.840 0.068 0.000 0.816 173 L CB 0.610 42.704 42.059 0.057 0.000 1.191 173 L HN 0.460 nan 8.230 nan 0.000 0.431 174 R N 4.970 125.498 120.500 0.046 0.000 2.233 174 R HA 0.460 4.797 4.340 -0.005 0.000 0.334 174 R C -1.213 175.028 176.300 -0.099 0.000 1.037 174 R CA -0.492 55.574 56.100 -0.056 0.000 0.920 174 R CB 0.315 30.591 30.300 -0.040 0.000 1.137 174 R HN 0.569 nan 8.270 nan 0.000 0.492 175 L N 5.611 126.736 121.223 -0.163 0.000 2.276 175 L HA 0.355 4.692 4.340 -0.005 0.000 0.286 175 L C -0.579 176.143 176.870 -0.246 0.000 1.061 175 L CA -0.575 54.183 54.840 -0.137 0.000 0.807 175 L CB 0.796 42.765 42.059 -0.150 0.000 1.177 175 L HN 0.531 nan 8.230 nan 0.000 0.429 176 F N 4.056 123.990 119.950 -0.026 0.000 2.368 176 F HA 0.324 4.849 4.527 -0.004 0.000 0.362 176 F C 0.475 176.262 175.800 -0.020 0.000 1.137 176 F CA -0.367 57.632 58.000 -0.002 0.000 1.161 176 F CB 0.373 39.388 39.000 0.025 0.000 1.265 176 F HN 0.268 nan 8.300 nan 0.000 0.530 177 L N 4.011 125.275 121.223 0.069 0.000 2.426 177 L HA 0.169 4.506 4.340 -0.005 0.000 0.271 177 L C 0.633 177.542 176.870 0.066 0.000 1.169 177 L CA -0.454 54.403 54.840 0.028 0.000 0.836 177 L CB 0.499 42.570 42.059 0.020 0.000 1.112 177 L HN 0.521 nan 8.230 nan 0.000 0.465 178 K N 1.445 121.872 120.400 0.046 0.000 2.276 178 K HA -0.019 4.298 4.320 -0.005 0.000 0.259 178 K C 0.395 177.027 176.600 0.053 0.000 1.001 178 K CA -0.575 55.746 56.287 0.056 0.000 0.927 178 K CB 0.574 33.103 32.500 0.048 0.000 0.969 178 K HN 0.467 nan 8.250 nan 0.000 0.490 179 D N 1.484 121.913 120.400 0.048 0.000 2.218 179 D HA -0.150 4.487 4.640 -0.005 0.000 0.204 179 D C 0.936 177.256 176.300 0.033 0.000 0.976 179 D CA 1.312 55.335 54.000 0.040 0.000 0.853 179 D CB -0.006 40.815 40.800 0.034 0.000 0.939 179 D HN 0.581 nan 8.370 nan 0.000 0.481 180 D N -0.589 119.833 120.400 0.036 0.000 2.342 180 D HA -0.047 4.590 4.640 -0.005 0.000 0.221 180 D C 0.592 176.917 176.300 0.041 0.000 1.101 180 D CA 0.117 54.136 54.000 0.031 0.000 0.837 180 D CB 0.124 40.943 40.800 0.031 0.000 0.938 180 D HN 0.039 nan 8.370 nan 0.000 0.508 181 Q N 0.480 120.317 119.800 0.061 0.000 2.141 181 Q HA 0.281 4.618 4.340 -0.005 0.000 0.248 181 Q C 1.527 177.588 176.000 0.102 0.000 0.834 181 Q CA -0.124 55.751 55.803 0.119 0.000 1.096 181 Q CB 1.048 29.889 28.738 0.171 0.000 1.189 181 Q HN 0.355 nan 8.270 nan 0.000 0.471 182 L N 0.610 121.849 121.223 0.026 0.000 2.610 182 L HA -0.074 4.263 4.340 -0.005 0.000 0.232 182 L C 2.148 178.994 176.870 -0.041 0.000 1.149 182 L CA 0.652 55.501 54.840 0.016 0.000 0.872 182 L CB -0.222 41.844 42.059 0.011 0.000 0.992 182 L HN 0.328 nan 8.230 nan 0.000 0.447 183 E N 0.096 120.202 120.200 -0.157 0.000 2.209 183 E HA -0.255 4.092 4.350 -0.005 0.000 0.196 183 E C 1.242 177.664 176.600 -0.298 0.000 0.993 183 E CA 1.366 57.599 56.400 -0.278 0.000 0.819 183 E CB -0.403 29.036 29.700 -0.433 0.000 0.745 183 E HN 0.493 nan 8.360 nan 0.000 0.477 184 Y N 0.808 121.149 120.300 0.069 0.000 2.553 184 Y HA 0.153 4.700 4.550 -0.005 0.000 0.303 184 Y C 1.661 177.607 175.900 0.076 0.000 1.194 184 Y CA 0.310 58.477 58.100 0.110 0.000 1.305 184 Y CB 0.004 38.585 38.460 0.203 0.000 1.045 184 Y HN 0.043 nan 8.280 nan 0.000 0.514 185 L N -0.529 120.760 121.223 0.109 0.000 2.529 185 L HA 0.078 4.415 4.340 -0.005 0.000 0.223 185 L C 0.298 177.193 176.870 0.041 0.000 1.113 185 L CA 0.331 55.213 54.840 0.069 0.000 0.861 185 L CB 0.005 42.087 42.059 0.038 0.000 1.012 185 L HN 0.096 nan 8.230 nan 0.000 0.461 186 E N 0.583 120.796 120.200 0.022 0.000 2.259 186 E HA 0.000 4.347 4.350 -0.005 0.000 0.281 186 E C 0.509 177.121 176.600 0.019 0.000 1.027 186 E CA -0.182 56.221 56.400 0.006 0.000 0.838 186 E CB 1.547 31.234 29.700 -0.022 0.000 1.066 186 E HN 0.092 nan 8.360 nan 0.000 0.401 187 E N 4.144 124.353 120.200 0.015 0.000 2.070 187 E HA -0.323 4.024 4.350 -0.005 0.000 0.197 187 E C 1.738 178.346 176.600 0.014 0.000 1.004 187 E CA 1.617 58.027 56.400 0.017 0.000 0.805 187 E CB 0.168 29.872 29.700 0.008 0.000 0.744 187 E HN 0.440 nan 8.360 nan 0.000 0.451 188 K N 0.325 120.728 120.400 0.004 0.000 2.009 188 K HA -0.258 4.059 4.320 -0.005 0.000 0.210 188 K C 2.399 179.003 176.600 0.006 0.000 1.049 188 K CA 1.790 58.077 56.287 0.001 0.000 0.929 188 K CB -0.169 32.327 32.500 -0.008 0.000 0.714 188 K HN -0.073 nan 8.250 nan 0.000 0.440 189 R N 1.016 121.518 120.500 0.003 0.000 2.081 189 R HA -0.040 4.297 4.340 -0.005 0.000 0.235 189 R C 2.067 178.410 176.300 0.071 0.000 1.131 189 R CA 1.598 57.706 56.100 0.013 0.000 0.960 189 R CB -0.454 29.815 30.300 -0.051 0.000 0.856 189 R HN 0.344 nan 8.270 nan 0.000 0.436 190 I N 0.498 121.117 120.570 0.081 0.000 2.226 190 I HA -0.282 3.885 4.170 -0.005 0.000 0.245 190 I C 2.137 178.285 176.117 0.053 0.000 1.100 190 I CA 1.491 62.850 61.300 0.098 0.000 1.374 190 I CB -0.271 37.782 38.000 0.088 0.000 1.057 190 I HN 0.175 nan 8.210 nan 0.000 0.413 191 K N 0.903 121.322 120.400 0.032 0.000 2.057 191 K HA -0.234 4.083 4.320 -0.005 0.000 0.207 191 K C 2.003 178.608 176.600 0.008 0.000 1.049 191 K CA 1.972 58.267 56.287 0.012 0.000 0.931 191 K CB -0.269 32.233 32.500 0.003 0.000 0.714 191 K HN 0.545 nan 8.250 nan 0.000 0.440 192 E N 0.823 121.033 120.200 0.016 0.000 2.106 192 E HA -0.129 4.218 4.350 -0.005 0.000 0.192 192 E C 1.929 178.541 176.600 0.019 0.000 0.984 192 E CA 1.108 57.513 56.400 0.008 0.000 0.806 192 E CB -0.294 29.413 29.700 0.010 0.000 0.750 192 E HN -0.026 nan 8.360 nan 0.000 0.458 193 V N 1.656 121.607 119.914 0.063 0.000 2.358 193 V HA -0.224 3.893 4.120 -0.005 0.000 0.246 193 V C 2.417 178.547 176.094 0.061 0.000 1.047 193 V CA 1.533 63.894 62.300 0.102 0.000 1.035 193 V CB -0.423 31.475 31.823 0.124 0.000 0.658 193 V HN 0.291 nan 8.190 nan 0.000 0.452 194 I N -0.250 120.329 120.570 0.016 0.000 2.179 194 I HA -0.249 3.918 4.170 -0.005 0.000 0.242 194 I C 2.517 178.616 176.117 -0.031 0.000 1.088 194 I CA 1.651 62.947 61.300 -0.007 0.000 1.357 194 I CB -0.449 37.543 38.000 -0.012 0.000 1.051 194 I HN 0.244 nan 8.210 nan 0.000 0.409 195 K N 0.275 120.647 120.400 -0.046 0.000 2.209 195 K HA -0.203 4.114 4.320 -0.005 0.000 0.204 195 K C 2.248 178.776 176.600 -0.121 0.000 1.048 195 K CA 1.146 57.385 56.287 -0.081 0.000 0.940 195 K CB -0.180 32.279 32.500 -0.069 0.000 0.729 195 K HN 0.233 nan 8.250 nan 0.000 0.451 196 R N -0.185 120.229 120.500 -0.144 0.000 2.100 196 R HA -0.035 4.302 4.340 -0.005 0.000 0.220 196 R C 1.294 177.336 176.300 -0.430 0.000 1.091 196 R CA 1.039 56.954 56.100 -0.309 0.000 0.986 196 R CB 0.292 30.357 30.300 -0.393 0.000 0.888 196 R HN 0.287 nan 8.270 nan 0.000 0.444 197 H N -2.209 116.840 119.070 -0.034 0.000 3.233 197 H HA 0.328 4.882 4.556 -0.004 0.000 0.263 197 H C -0.212 175.100 175.328 -0.027 0.000 1.168 197 H CA 0.023 56.057 56.048 -0.023 0.000 1.159 197 H CB 1.423 31.171 29.762 -0.024 0.000 1.593 197 H HN -0.011 nan 8.280 nan 0.000 0.580 198 S N 0.910 116.632 115.700 0.036 0.000 2.399 198 S HA 0.055 4.522 4.470 -0.005 0.000 0.198 198 S C 1.234 175.797 174.600 -0.062 0.000 1.294 198 S CA -0.342 57.865 58.200 0.012 0.000 1.237 198 S CB 1.374 64.581 63.200 0.011 0.000 1.286 198 S HN 0.395 nan 8.310 nan 0.000 0.404 199 E N 0.969 121.077 120.200 -0.152 0.000 2.152 199 E HA -0.029 4.318 4.350 -0.005 0.000 0.192 199 E C -0.616 175.674 176.600 -0.517 0.000 0.983 199 E CA 1.047 57.207 56.400 -0.401 0.000 0.818 199 E CB 0.176 29.492 29.700 -0.640 0.000 0.758 199 E HN 0.479 nan 8.360 nan 0.000 0.467 200 F N 1.260 121.206 119.950 -0.005 0.000 2.334 200 F HA 0.297 4.822 4.527 -0.002 0.000 0.343 200 F C -0.688 175.101 175.800 -0.017 0.000 1.136 200 F CA -0.583 57.408 58.000 -0.015 0.000 1.237 200 F CB 1.221 40.211 39.000 -0.016 0.000 1.525 200 F HN -0.260 nan 8.300 nan 0.000 0.528 201 V N 1.512 121.479 119.914 0.089 0.000 2.459 201 V HA 0.503 4.620 4.120 -0.005 0.000 0.295 201 V C 0.857 176.938 176.094 -0.021 0.000 1.029 201 V CA -0.521 61.815 62.300 0.060 0.000 0.874 201 V CB 1.616 33.483 31.823 0.073 0.000 0.985 201 V HN 0.634 nan 8.190 nan 0.000 0.438 202 A N 3.774 126.492 122.820 -0.169 0.000 2.167 202 A HA 0.170 4.487 4.320 -0.005 0.000 0.214 202 A C 0.396 177.636 177.584 -0.574 0.000 1.151 202 A CA 0.895 52.675 52.037 -0.429 0.000 0.735 202 A CB -0.158 18.453 19.000 -0.647 0.000 0.802 202 A HN 0.704 nan 8.150 nan 0.000 0.467 203 Y N -0.664 119.658 120.300 0.038 0.000 2.487 203 Y HA 0.505 5.052 4.550 -0.006 0.000 0.337 203 Y C -2.362 173.570 175.900 0.053 0.000 1.076 203 Y CA -3.345 54.781 58.100 0.043 0.000 1.115 203 Y CB 0.427 38.907 38.460 0.032 0.000 1.235 203 Y HN -0.056 nan 8.280 nan 0.000 0.468 204 P HA 0.118 nan 4.420 nan 0.000 0.264 204 P C -0.714 176.683 177.300 0.161 0.000 1.193 204 P CA 0.383 63.573 63.100 0.150 0.000 0.763 204 P CB 0.448 32.237 31.700 0.148 0.000 0.810 205 I N 3.503 124.135 120.570 0.103 0.000 2.328 205 I HA 0.199 4.366 4.170 -0.005 0.000 0.287 205 I C 0.486 176.639 176.117 0.060 0.000 1.012 205 I CA -0.397 60.957 61.300 0.089 0.000 1.195 205 I CB 0.766 38.801 38.000 0.058 0.000 1.350 205 I HN 0.204 nan 8.210 nan 0.000 0.464 206 Q N 5.734 125.572 119.800 0.063 0.000 2.271 206 Q HA 0.563 4.900 4.340 -0.005 0.000 0.258 206 Q C -1.111 174.898 176.000 0.016 0.000 0.936 206 Q CA -0.887 54.927 55.803 0.019 0.000 0.909 206 Q CB 2.921 31.643 28.738 -0.028 0.000 1.253 206 Q HN 0.415 nan 8.270 nan 0.000 0.440 207 L N 2.940 124.165 121.223 0.004 0.000 2.313 207 L HA 0.420 4.757 4.340 -0.005 0.000 0.283 207 L C -1.291 175.577 176.870 -0.005 0.000 1.013 207 L CA -0.631 54.213 54.840 0.007 0.000 0.816 207 L CB 1.801 43.866 42.059 0.010 0.000 1.236 207 L HN 0.417 nan 8.230 nan 0.000 0.419 208 V N 6.304 126.216 119.914 -0.003 0.000 2.348 208 V HA 0.457 4.574 4.120 -0.005 0.000 0.270 208 V C -0.230 175.862 176.094 -0.004 0.000 1.037 208 V CA -0.488 61.805 62.300 -0.011 0.000 0.872 208 V CB 1.289 33.104 31.823 -0.014 0.000 1.002 208 V HN 0.538 nan 8.190 nan 0.000 0.464 209 V N 3.851 123.761 119.914 -0.006 0.000 2.555 209 V HA 0.469 4.586 4.120 -0.005 0.000 0.302 209 V C 0.228 176.320 176.094 -0.004 0.000 1.038 209 V CA -0.475 61.824 62.300 -0.002 0.000 0.887 209 V CB 2.221 34.043 31.823 -0.002 0.000 0.991 209 V HN 0.828 nan 8.190 nan 0.000 0.434 210 T N 4.371 118.924 114.554 -0.002 0.000 2.743 210 T HA 0.679 5.026 4.350 -0.005 0.000 0.292 210 T C 0.113 174.812 174.700 -0.002 0.000 0.972 210 T CA -0.441 61.658 62.100 -0.003 0.000 0.967 210 T CB 0.964 69.832 68.868 -0.001 0.000 0.926 210 T HN 0.926 nan 8.240 nan 0.000 0.459 211 K N 2.327 122.725 120.400 -0.003 0.000 2.378 211 K HA 0.585 4.902 4.320 -0.005 0.000 0.252 211 K C -0.421 176.177 176.600 -0.002 0.000 0.931 211 K CA -1.021 55.265 56.287 -0.003 0.000 0.794 211 K CB 1.261 33.759 32.500 -0.004 0.000 1.181 211 K HN 0.809 nan 8.250 nan 0.000 0.425 212 E N 1.410 121.609 120.200 -0.002 0.000 2.316 212 E HA 0.329 4.676 4.350 -0.005 0.000 0.275 212 E C -0.618 175.981 176.600 -0.002 0.000 1.029 212 E CA -0.421 55.978 56.400 -0.001 0.000 0.871 212 E CB 0.982 30.682 29.700 -0.001 0.000 1.022 212 E HN 0.375 nan 8.360 nan 0.000 0.418 213 V N 4.874 124.787 119.914 -0.002 0.000 2.530 213 V HA 0.196 4.313 4.120 -0.005 0.000 0.282 213 V C 0.152 176.245 176.094 -0.002 0.000 1.048 213 V CA 0.195 62.494 62.300 -0.002 0.000 0.997 213 V CB 1.029 32.850 31.823 -0.002 0.000 0.987 213 V HN 0.790 nan 8.190 nan 0.000 0.477 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 214 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440