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 2eb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFDKHTHTLI AQRLDQAEKQ REQIRAISLD YPEITIEDAY AVQREWVRLK DATA SEQUENCE IAEGRTLKGH KIGLTSKAMQ ASSQISEPDY GALLDDMFFH DGSDIPTDRF DATA SEQUENCE IVPRIEVELA FVLAKPLRGP NCTLFDVYNA TDYVIPALEL IDARCHNIXX DATA SEQUENCE XXXXPRKVFD TISDNAANAG VILGGRPIKP DELDLRWISA LMYRNGVIEE DATA SEQUENCE TGVAAGVLNH PANGVAWLAN KLAPYDVQLE AGQIILGGSF TRPVPARKGD DATA SEQUENCE TFHVDYGNMG SISCRFV 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 F N 1.478 121.434 119.950 0.010 0.000 2.440 2 F HA 0.291 4.815 4.527 -0.005 0.000 0.323 2 F C 1.187 176.818 175.800 -0.281 0.000 1.192 2 F CA -0.344 57.562 58.000 -0.158 0.000 1.252 2 F CB 0.106 38.935 39.000 -0.285 0.000 1.214 2 F HN 0.497 nan 8.300 nan 0.000 0.578 3 D N -0.361 120.031 120.400 -0.014 0.000 2.357 3 D HA 0.106 4.742 4.640 -0.006 0.000 0.242 3 D C 0.861 177.033 176.300 -0.214 0.000 1.153 3 D CA -0.539 53.425 54.000 -0.060 0.000 0.918 3 D CB 0.547 41.360 40.800 0.022 0.000 1.181 3 D HN 0.551 nan 8.370 nan 0.000 0.435 4 K N -0.487 119.886 120.400 -0.045 0.000 2.113 4 K HA -0.313 4.004 4.320 -0.006 0.000 0.208 4 K C 1.904 178.527 176.600 0.037 0.000 1.047 4 K CA 1.388 57.706 56.287 0.051 0.000 0.928 4 K CB -0.231 32.339 32.500 0.116 0.000 0.716 4 K HN 0.632 nan 8.250 nan 0.000 0.446 5 H N -0.327 118.719 119.070 -0.041 0.000 2.387 5 H HA -0.084 4.468 4.556 -0.006 0.000 0.299 5 H C 1.285 176.582 175.328 -0.052 0.000 1.090 5 H CA 1.830 57.862 56.048 -0.027 0.000 1.332 5 H CB 0.181 29.928 29.762 -0.024 0.000 1.386 5 H HN 0.198 nan 8.280 nan 0.000 0.516 6 T N -0.012 114.393 114.554 -0.247 0.000 2.777 6 T HA -0.101 4.246 4.350 -0.006 0.000 0.266 6 T C 1.629 176.191 174.700 -0.229 0.000 1.040 6 T CA 1.472 63.380 62.100 -0.319 0.000 1.141 6 T CB -0.442 68.248 68.868 -0.297 0.000 0.868 6 T HN 0.649 nan 8.240 nan 0.000 0.444 7 H N 0.722 119.755 119.070 -0.061 0.000 2.352 7 H HA -0.065 4.487 4.556 -0.005 0.000 0.299 7 H C 2.590 177.869 175.328 -0.082 0.000 1.097 7 H CA 1.405 57.425 56.048 -0.047 0.000 1.311 7 H CB -0.197 29.573 29.762 0.014 0.000 1.377 7 H HN 0.238 nan 8.280 nan 0.000 0.504 8 T N 0.996 115.571 114.554 0.034 0.000 2.788 8 T HA -0.138 4.209 4.350 -0.006 0.000 0.268 8 T C 2.097 176.745 174.700 -0.087 0.000 1.044 8 T CA 0.907 63.002 62.100 -0.009 0.000 1.139 8 T CB -0.280 68.592 68.868 0.007 0.000 0.867 8 T HN 0.202 nan 8.240 nan 0.000 0.454 9 L N 0.403 121.511 121.223 -0.191 0.000 2.017 9 L HA -0.041 4.296 4.340 -0.006 0.000 0.208 9 L C 2.295 179.078 176.870 -0.145 0.000 1.073 9 L CA 1.434 56.157 54.840 -0.196 0.000 0.745 9 L CB -0.298 41.584 42.059 -0.294 0.000 0.894 9 L HN 0.249 nan 8.230 nan 0.000 0.432 10 I N -0.420 120.053 120.570 -0.162 0.000 2.226 10 I HA -0.306 3.860 4.170 -0.006 0.000 0.245 10 I C 2.704 178.696 176.117 -0.208 0.000 1.100 10 I CA 1.162 62.361 61.300 -0.169 0.000 1.374 10 I CB -0.606 37.265 38.000 -0.215 0.000 1.057 10 I HN 0.306 nan 8.210 nan 0.000 0.413 11 A N 0.187 122.902 122.820 -0.175 0.000 1.933 11 A HA -0.263 4.054 4.320 -0.006 0.000 0.218 11 A C 2.268 179.650 177.584 -0.338 0.000 1.175 11 A CA 1.640 53.528 52.037 -0.248 0.000 0.628 11 A CB -0.600 18.385 19.000 -0.025 0.000 0.814 11 A HN 0.487 nan 8.150 nan 0.000 0.444 12 Q N -0.883 118.812 119.800 -0.176 0.000 2.167 12 Q HA -0.111 4.226 4.340 -0.006 0.000 0.202 12 Q C 2.310 178.210 176.000 -0.168 0.000 0.970 12 Q CA 1.316 57.044 55.803 -0.125 0.000 0.855 12 Q CB -0.108 28.593 28.738 -0.062 0.000 0.911 12 Q HN 0.631 nan 8.270 nan 0.000 0.438 13 R N 0.076 120.462 120.500 -0.190 0.000 2.090 13 R HA -0.035 4.301 4.340 -0.006 0.000 0.228 13 R C 2.223 178.366 176.300 -0.263 0.000 1.110 13 R CA 0.774 56.772 56.100 -0.169 0.000 0.973 13 R CB -0.158 30.074 30.300 -0.114 0.000 0.869 13 R HN 0.222 nan 8.270 nan 0.000 0.440 14 L N 0.407 121.349 121.223 -0.469 0.000 2.046 14 L HA -0.196 4.141 4.340 -0.006 0.000 0.208 14 L C 2.044 178.490 176.870 -0.707 0.000 1.077 14 L CA 1.402 55.795 54.840 -0.746 0.000 0.747 14 L CB -0.392 40.885 42.059 -1.304 0.000 0.896 14 L HN 0.155 nan 8.230 nan 0.000 0.432 15 D N -0.482 119.533 120.400 -0.640 0.000 2.097 15 D HA -0.269 4.367 4.640 -0.006 0.000 0.195 15 D C 2.235 178.557 176.300 0.036 0.000 0.989 15 D CA 1.246 55.234 54.000 -0.020 0.000 0.827 15 D CB 0.097 40.979 40.800 0.137 0.000 0.966 15 D HN 0.227 nan 8.370 nan 0.000 0.456 16 Q N -0.401 119.370 119.800 -0.048 0.000 2.084 16 Q HA -0.170 4.167 4.340 -0.006 0.000 0.202 16 Q C 2.060 178.049 176.000 -0.018 0.000 0.978 16 Q CA 1.555 57.347 55.803 -0.019 0.000 0.844 16 Q CB -0.229 28.488 28.738 -0.034 0.000 0.898 16 Q HN 0.321 nan 8.270 nan 0.000 0.426 17 A N 0.930 123.714 122.820 -0.059 0.000 1.908 17 A HA -0.278 4.039 4.320 -0.006 0.000 0.218 17 A C 1.918 179.507 177.584 0.008 0.000 1.181 17 A CA 1.803 53.812 52.037 -0.047 0.000 0.627 17 A CB -0.764 18.179 19.000 -0.095 0.000 0.818 17 A HN 0.654 nan 8.150 nan 0.000 0.445 18 E N -0.251 119.989 120.200 0.067 0.000 2.047 18 E HA -0.208 4.139 4.350 -0.006 0.000 0.191 18 E C 1.993 178.644 176.600 0.085 0.000 0.987 18 E CA 1.446 57.934 56.400 0.147 0.000 0.799 18 E CB -0.098 29.811 29.700 0.347 0.000 0.752 18 E HN 0.618 nan 8.360 nan 0.000 0.449 19 K N -0.188 120.259 120.400 0.078 0.000 2.097 19 K HA -0.098 4.219 4.320 -0.006 0.000 0.205 19 K C 2.196 178.805 176.600 0.015 0.000 1.050 19 K CA 1.139 57.451 56.287 0.042 0.000 0.938 19 K CB 0.104 32.633 32.500 0.049 0.000 0.718 19 K HN 0.098 nan 8.250 nan 0.000 0.442 20 Q N 0.308 120.116 119.800 0.014 0.000 2.424 20 Q HA 0.051 4.388 4.340 -0.006 0.000 0.204 20 Q C -0.148 175.853 176.000 0.002 0.000 0.933 20 Q CA 0.299 56.105 55.803 0.005 0.000 0.929 20 Q CB 0.480 29.219 28.738 0.003 0.000 1.037 20 Q HN 0.090 nan 8.270 nan 0.000 0.511 21 R N 1.253 121.756 120.500 0.004 0.000 3.422 21 R HA -0.134 4.202 4.340 -0.006 0.000 0.267 21 R C -0.896 175.403 176.300 -0.002 0.000 1.074 21 R CA 0.555 56.658 56.100 0.005 0.000 0.718 21 R CB -1.638 28.663 30.300 0.002 0.000 1.157 21 R HN 0.133 nan 8.270 nan 0.000 0.440 22 E N 0.711 120.902 120.200 -0.015 0.000 2.255 22 E HA 0.154 4.500 4.350 -0.006 0.000 0.256 22 E C -0.326 176.230 176.600 -0.073 0.000 0.887 22 E CA -0.660 55.724 56.400 -0.027 0.000 0.782 22 E CB 1.377 31.073 29.700 -0.007 0.000 1.214 22 E HN 0.241 nan 8.360 nan 0.000 0.417 23 Q N 1.965 121.666 119.800 -0.166 0.000 2.392 23 Q HA 0.258 4.595 4.340 -0.006 0.000 0.262 23 Q C 0.683 176.551 176.000 -0.220 0.000 1.003 23 Q CA 0.155 55.766 55.803 -0.320 0.000 0.888 23 Q CB 0.885 29.169 28.738 -0.756 0.000 1.260 23 Q HN 0.534 nan 8.270 nan 0.000 0.435 24 I N -1.912 118.580 120.570 -0.129 0.000 2.793 24 I HA 0.500 4.667 4.170 -0.006 0.000 0.313 24 I C 0.087 176.284 176.117 0.133 0.000 0.998 24 I CA -1.217 60.091 61.300 0.013 0.000 1.140 24 I CB 1.153 39.142 38.000 -0.017 0.000 1.327 24 I HN 0.459 nan 8.210 nan 0.000 0.491 25 R N 2.525 123.127 120.500 0.170 0.000 2.640 25 R HA 0.315 4.652 4.340 -0.006 0.000 0.270 25 R C 0.006 176.374 176.300 0.113 0.000 1.024 25 R CA 0.165 56.360 56.100 0.159 0.000 1.085 25 R CB 0.555 30.903 30.300 0.081 0.000 0.963 25 R HN 0.903 nan 8.270 nan 0.000 0.426 26 A N 5.048 127.937 122.820 0.114 0.000 2.580 26 A HA -0.040 4.277 4.320 -0.006 0.000 0.244 26 A C 1.395 179.049 177.584 0.117 0.000 1.045 26 A CA 0.139 52.234 52.037 0.097 0.000 0.761 26 A CB -0.211 18.842 19.000 0.089 0.000 0.962 26 A HN 0.929 nan 8.150 nan 0.000 0.512 27 I N 2.699 123.345 120.570 0.126 0.000 2.264 27 I HA -0.308 3.859 4.170 -0.006 0.000 0.248 27 I C 2.617 178.899 176.117 0.274 0.000 1.111 27 I CA 2.021 63.441 61.300 0.200 0.000 1.382 27 I CB -0.223 37.849 38.000 0.119 0.000 1.060 27 I HN 0.850 nan 8.210 nan 0.000 0.418 28 S N 0.631 116.460 115.700 0.216 0.000 2.447 28 S HA -0.045 4.421 4.470 -0.006 0.000 0.233 28 S C 1.870 176.579 174.600 0.181 0.000 1.006 28 S CA 0.694 59.037 58.200 0.238 0.000 0.957 28 S CB -0.544 62.803 63.200 0.245 0.000 0.773 28 S HN 0.436 nan 8.310 nan 0.000 0.507 29 L N 0.944 122.245 121.223 0.130 0.000 2.162 29 L HA 0.055 4.392 4.340 -0.006 0.000 0.205 29 L C 2.109 178.997 176.870 0.029 0.000 1.086 29 L CA 1.074 55.958 54.840 0.073 0.000 0.778 29 L CB -0.379 41.710 42.059 0.050 0.000 0.928 29 L HN 0.206 nan 8.230 nan 0.000 0.446 30 D N -0.788 119.626 120.400 0.024 0.000 2.234 30 D HA -0.084 4.552 4.640 -0.006 0.000 0.205 30 D C 0.015 176.088 176.300 -0.377 0.000 0.962 30 D CA 1.217 55.115 54.000 -0.169 0.000 0.855 30 D CB 0.212 40.907 40.800 -0.175 0.000 0.951 30 D HN 0.258 nan 8.370 nan 0.000 0.500 31 Y N -0.694 119.628 120.300 0.036 0.000 2.658 31 Y HA 0.269 4.816 4.550 -0.005 0.000 0.362 31 Y C -1.786 174.205 175.900 0.152 0.000 1.017 31 Y CA -1.835 56.307 58.100 0.070 0.000 1.134 31 Y CB 1.736 40.259 38.460 0.104 0.000 1.144 31 Y HN -0.110 nan 8.280 nan 0.000 0.655 32 P HA -0.147 nan 4.420 nan 0.000 0.221 32 P C 0.900 178.309 177.300 0.182 0.000 1.145 32 P CA 1.439 64.635 63.100 0.161 0.000 0.795 32 P CB 0.476 32.232 31.700 0.093 0.000 0.775 33 E N -0.956 119.383 120.200 0.231 0.000 2.463 33 E HA 0.121 4.468 4.350 -0.006 0.000 0.193 33 E C 0.794 177.450 176.600 0.094 0.000 1.041 33 E CA -0.579 55.928 56.400 0.179 0.000 0.879 33 E CB -0.366 29.456 29.700 0.203 0.000 0.997 33 E HN 0.346 nan 8.360 nan 0.000 0.478 34 I N 2.567 123.223 120.570 0.144 0.000 2.775 34 I HA -0.095 4.072 4.170 -0.006 0.000 0.290 34 I C 0.604 176.370 176.117 -0.584 0.000 1.203 34 I CA 0.535 61.726 61.300 -0.182 0.000 1.433 34 I CB 0.581 38.599 38.000 0.031 0.000 1.354 34 I HN -0.016 nan 8.210 nan 0.000 0.579 35 T N 3.948 118.078 114.554 -0.706 0.000 2.938 35 T HA 0.300 4.646 4.350 -0.006 0.000 0.285 35 T C 1.058 175.272 174.700 -0.810 0.000 1.028 35 T CA -0.660 60.981 62.100 -0.764 0.000 1.005 35 T CB 1.471 70.103 68.868 -0.394 0.000 1.157 35 T HN 0.660 nan 8.240 nan 0.000 0.550 36 I N 0.452 120.710 120.570 -0.520 0.000 2.361 36 I HA -0.119 4.048 4.170 -0.006 0.000 0.251 36 I C 2.203 178.328 176.117 0.014 0.000 1.133 36 I CA 1.596 62.855 61.300 -0.068 0.000 1.413 36 I CB -0.104 38.061 38.000 0.277 0.000 1.073 36 I HN 0.759 nan 8.210 nan 0.000 0.424 37 E N 0.812 120.993 120.200 -0.032 0.000 2.077 37 E HA -0.226 4.120 4.350 -0.006 0.000 0.193 37 E C 1.851 178.392 176.600 -0.099 0.000 0.989 37 E CA 1.484 57.893 56.400 0.014 0.000 0.800 37 E CB -0.258 29.437 29.700 -0.009 0.000 0.746 37 E HN 0.508 nan 8.360 nan 0.000 0.452 38 D N 0.193 120.449 120.400 -0.240 0.000 2.097 38 D HA -0.160 4.476 4.640 -0.006 0.000 0.195 38 D C 1.901 178.025 176.300 -0.294 0.000 0.989 38 D CA 1.477 55.287 54.000 -0.317 0.000 0.827 38 D CB -0.211 40.295 40.800 -0.490 0.000 0.966 38 D HN 0.205 nan 8.370 nan 0.000 0.456 39 A N 0.470 123.144 122.820 -0.243 0.000 1.883 39 A HA -0.219 4.097 4.320 -0.006 0.000 0.217 39 A C 2.051 179.475 177.584 -0.265 0.000 1.186 39 A CA 1.267 53.171 52.037 -0.221 0.000 0.624 39 A CB -1.109 17.775 19.000 -0.193 0.000 0.822 39 A HN 0.234 nan 8.150 nan 0.000 0.444 40 Y N -0.204 120.009 120.300 -0.145 0.000 2.352 40 Y HA 0.009 4.557 4.550 -0.004 0.000 0.292 40 Y C 2.820 178.599 175.900 -0.202 0.000 1.136 40 Y CA 0.576 58.576 58.100 -0.167 0.000 1.227 40 Y CB -0.453 37.919 38.460 -0.146 0.000 0.991 40 Y HN 0.342 nan 8.280 nan 0.000 0.545 41 A N -0.596 122.124 122.820 -0.167 0.000 1.898 41 A HA -0.118 4.199 4.320 -0.006 0.000 0.216 41 A C 2.387 179.803 177.584 -0.280 0.000 1.181 41 A CA 1.742 53.572 52.037 -0.344 0.000 0.620 41 A CB -1.113 17.388 19.000 -0.831 0.000 0.819 41 A HN 0.218 nan 8.150 nan 0.000 0.442 42 V N 0.179 119.936 119.914 -0.261 0.000 2.295 42 V HA -0.337 3.779 4.120 -0.006 0.000 0.246 42 V C 2.747 178.862 176.094 0.036 0.000 1.049 42 V CA 2.375 64.630 62.300 -0.074 0.000 1.024 42 V CB -0.850 30.934 31.823 -0.066 0.000 0.648 42 V HN 0.790 nan 8.190 nan 0.000 0.447 43 Q N -0.013 119.805 119.800 0.030 0.000 2.061 43 Q HA -0.263 4.073 4.340 -0.006 0.000 0.204 43 Q C 2.503 178.582 176.000 0.132 0.000 0.984 43 Q CA 1.985 57.864 55.803 0.127 0.000 0.846 43 Q CB -0.123 28.654 28.738 0.065 0.000 0.902 43 Q HN 0.543 nan 8.270 nan 0.000 0.421 44 R N -0.111 120.427 120.500 0.063 0.000 2.091 44 R HA -0.145 4.192 4.340 -0.006 0.000 0.238 44 R C 2.282 178.625 176.300 0.072 0.000 1.136 44 R CA 1.412 57.536 56.100 0.041 0.000 0.959 44 R CB -0.132 30.148 30.300 -0.032 0.000 0.856 44 R HN 0.326 nan 8.270 nan 0.000 0.437 45 E N -0.272 119.980 120.200 0.086 0.000 2.077 45 E HA -0.212 4.135 4.350 -0.006 0.000 0.193 45 E C 1.589 178.309 176.600 0.199 0.000 0.989 45 E CA 0.823 57.294 56.400 0.118 0.000 0.800 45 E CB -0.249 29.515 29.700 0.107 0.000 0.746 45 E HN 0.387 nan 8.360 nan 0.000 0.452 46 W N 1.469 122.768 121.300 -0.001 0.000 2.358 46 W HA -0.148 4.508 4.660 -0.005 0.000 0.303 46 W C 2.099 178.623 176.519 0.009 0.000 1.208 46 W CA 0.940 58.287 57.345 0.002 0.000 1.274 46 W CB -0.684 28.775 29.460 -0.003 0.000 1.138 46 W HN -0.174 nan 8.180 nan 0.000 0.515 47 V N 1.295 121.255 119.914 0.077 0.000 2.295 47 V HA -0.300 3.817 4.120 -0.006 0.000 0.246 47 V C 2.687 178.775 176.094 -0.011 0.000 1.049 47 V CA 2.370 64.633 62.300 -0.062 0.000 1.024 47 V CB -0.998 30.808 31.823 -0.029 0.000 0.648 47 V HN 0.159 nan 8.190 nan 0.000 0.447 48 R N -0.201 120.325 120.500 0.044 0.000 2.083 48 R HA -0.185 4.152 4.340 -0.006 0.000 0.237 48 R C 2.394 178.726 176.300 0.053 0.000 1.137 48 R CA 1.953 58.079 56.100 0.044 0.000 0.951 48 R CB -0.424 29.910 30.300 0.056 0.000 0.851 48 R HN 0.493 nan 8.270 nan 0.000 0.434 49 L N 1.121 122.402 121.223 0.096 0.000 2.012 49 L HA -0.232 4.104 4.340 -0.006 0.000 0.210 49 L C 2.289 179.206 176.870 0.079 0.000 1.073 49 L CA 1.863 56.773 54.840 0.116 0.000 0.748 49 L CB -0.160 42.030 42.059 0.218 0.000 0.891 49 L HN 0.200 nan 8.230 nan 0.000 0.431 50 K N -0.448 119.975 120.400 0.038 0.000 2.097 50 K HA -0.107 4.209 4.320 -0.006 0.000 0.205 50 K C 1.978 178.561 176.600 -0.029 0.000 1.050 50 K CA 1.328 57.600 56.287 -0.025 0.000 0.938 50 K CB -0.117 32.286 32.500 -0.161 0.000 0.718 50 K HN 0.343 nan 8.250 nan 0.000 0.442 51 I N 1.035 121.589 120.570 -0.028 0.000 2.252 51 I HA -0.241 3.926 4.170 -0.006 0.000 0.245 51 I C 2.450 178.565 176.117 -0.005 0.000 1.102 51 I CA 0.916 62.203 61.300 -0.022 0.000 1.385 51 I CB -0.341 37.647 38.000 -0.020 0.000 1.064 51 I HN 0.122 nan 8.210 nan 0.000 0.414 52 A N 0.059 122.885 122.820 0.010 0.000 1.978 52 A HA -0.259 4.058 4.320 -0.006 0.000 0.220 52 A C 2.268 179.861 177.584 0.015 0.000 1.170 52 A CA 1.706 53.753 52.037 0.017 0.000 0.636 52 A CB -0.597 18.421 19.000 0.030 0.000 0.810 52 A HN 0.470 nan 8.150 nan 0.000 0.448 53 E N -1.770 118.440 120.200 0.016 0.000 2.338 53 E HA 0.067 4.414 4.350 -0.006 0.000 0.197 53 E C 1.222 177.824 176.600 0.002 0.000 1.007 53 E CA 0.650 57.059 56.400 0.015 0.000 0.849 53 E CB -0.100 29.613 29.700 0.022 0.000 0.774 53 E HN 0.713 nan 8.360 nan 0.000 0.506 54 G N 0.386 109.182 108.800 -0.006 0.000 2.273 54 G HA2 -0.143 3.813 3.960 -0.006 0.000 0.162 54 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.162 54 G C 0.070 174.955 174.900 -0.025 0.000 1.006 54 G CA -0.413 44.678 45.100 -0.014 0.000 0.704 54 G HN -0.034 nan 8.290 nan 0.000 0.487 55 R N 0.746 121.227 120.500 -0.031 0.000 2.637 55 R HA 0.636 4.972 4.340 -0.006 0.000 0.269 55 R C -0.420 175.853 176.300 -0.044 0.000 1.089 55 R CA 0.223 56.297 56.100 -0.044 0.000 1.177 55 R CB 0.104 30.369 30.300 -0.059 0.000 1.091 55 R HN 0.159 nan 8.270 nan 0.000 0.540 56 T N 1.400 115.923 114.554 -0.051 0.000 2.861 56 T HA 0.253 4.600 4.350 -0.006 0.000 0.287 56 T C -0.377 174.288 174.700 -0.059 0.000 1.003 56 T CA -0.736 61.332 62.100 -0.053 0.000 0.977 56 T CB 1.706 70.539 68.868 -0.059 0.000 0.996 56 T HN 0.316 nan 8.240 nan 0.000 0.448 57 L N 3.716 124.902 121.223 -0.062 0.000 2.477 57 L HA 0.290 4.626 4.340 -0.006 0.000 0.272 57 L C 0.902 177.724 176.870 -0.080 0.000 1.157 57 L CA 0.656 55.447 54.840 -0.081 0.000 0.889 57 L CB 0.234 42.241 42.059 -0.086 0.000 1.158 57 L HN 0.457 nan 8.230 nan 0.000 0.473 58 K N 3.664 124.024 120.400 -0.067 0.000 2.412 58 K HA 0.507 4.824 4.320 -0.006 0.000 0.202 58 K C 0.435 177.020 176.600 -0.025 0.000 1.102 58 K CA 0.542 56.783 56.287 -0.077 0.000 1.027 58 K CB 1.061 33.457 32.500 -0.173 0.000 0.931 58 K HN 0.851 nan 8.250 nan 0.000 0.557 59 G N -0.149 108.611 108.800 -0.067 0.000 2.367 59 G HA2 0.182 4.139 3.960 -0.006 0.000 0.272 59 G HA3 0.182 4.139 3.960 -0.006 0.000 0.272 59 G C -1.573 173.149 174.900 -0.296 0.000 1.271 59 G CA -0.799 44.269 45.100 -0.054 0.000 0.893 59 G HN 0.097 nan 8.290 nan 0.000 0.485 60 H N -0.408 118.732 119.070 0.117 0.000 2.990 60 H HA 0.632 5.184 4.556 -0.006 0.000 0.343 60 H C -0.745 174.665 175.328 0.137 0.000 1.270 60 H CA -0.479 55.641 56.048 0.121 0.000 1.118 60 H CB 2.378 32.199 29.762 0.099 0.000 1.861 60 H HN 0.749 nan 8.280 nan 0.000 0.544 61 K N 0.430 121.006 120.400 0.294 0.000 2.385 61 K HA 0.611 4.928 4.320 -0.006 0.000 0.248 61 K C -1.344 175.428 176.600 0.288 0.000 0.955 61 K CA -0.679 55.746 56.287 0.230 0.000 0.816 61 K CB 1.460 34.044 32.500 0.140 0.000 1.250 61 K HN 0.297 nan 8.250 nan 0.000 0.434 62 I N 1.368 122.080 120.570 0.236 0.000 2.378 62 I HA 0.625 4.792 4.170 -0.006 0.000 0.291 62 I C 0.300 176.490 176.117 0.122 0.000 0.992 62 I CA -0.032 61.410 61.300 0.238 0.000 1.154 62 I CB 1.962 40.076 38.000 0.191 0.000 1.315 62 I HN 0.889 nan 8.210 nan 0.000 0.448 63 G N 4.526 113.388 108.800 0.102 0.000 3.108 63 G HA2 0.650 4.607 3.960 -0.006 0.000 0.268 63 G HA3 0.650 4.607 3.960 -0.006 0.000 0.268 63 G C 0.030 174.924 174.900 -0.011 0.000 1.361 63 G CA -1.009 44.115 45.100 0.041 0.000 1.047 63 G HN 0.626 nan 8.290 nan 0.000 0.540 64 L N -0.489 120.723 121.223 -0.019 0.000 3.858 64 L HA -0.285 4.052 4.340 -0.006 0.000 0.425 64 L C 2.331 179.159 176.870 -0.071 0.000 1.177 64 L CA 0.664 55.480 54.840 -0.040 0.000 0.943 64 L CB -2.216 39.824 42.059 -0.032 0.000 1.861 64 L HN 0.824 nan 8.230 nan 0.000 0.985 65 T N -6.487 108.023 114.554 -0.073 0.000 2.812 65 T HA -0.124 4.223 4.350 -0.006 0.000 0.264 65 T C 1.745 176.401 174.700 -0.072 0.000 1.042 65 T CA 1.305 63.345 62.100 -0.100 0.000 1.140 65 T CB -0.001 68.823 68.868 -0.074 0.000 0.870 65 T HN 0.367 nan 8.240 nan 0.000 0.445 66 S N 1.650 117.324 115.700 -0.043 0.000 2.355 66 S HA -0.011 4.456 4.470 -0.006 0.000 0.222 66 S C 2.111 176.687 174.600 -0.040 0.000 1.031 66 S CA 1.136 59.316 58.200 -0.034 0.000 0.993 66 S CB -0.276 62.912 63.200 -0.020 0.000 0.859 66 S HN 0.564 nan 8.310 nan 0.000 0.453 67 K N 1.338 121.712 120.400 -0.042 0.000 2.097 67 K HA 0.018 4.335 4.320 -0.006 0.000 0.206 67 K C 2.332 178.904 176.600 -0.047 0.000 1.049 67 K CA 1.059 57.322 56.287 -0.041 0.000 0.933 67 K CB -0.297 32.178 32.500 -0.042 0.000 0.717 67 K HN 0.322 nan 8.250 nan 0.000 0.442 68 A N 1.062 123.845 122.820 -0.062 0.000 1.940 68 A HA -0.187 4.129 4.320 -0.006 0.000 0.219 68 A C 2.076 179.623 177.584 -0.062 0.000 1.176 68 A CA 1.630 53.624 52.037 -0.071 0.000 0.631 68 A CB -0.402 18.524 19.000 -0.122 0.000 0.814 68 A HN 0.194 nan 8.150 nan 0.000 0.446 69 M N -0.807 118.757 119.600 -0.061 0.000 2.193 69 M HA -0.018 4.459 4.480 -0.006 0.000 0.265 69 M C 0.737 177.016 176.300 -0.035 0.000 1.071 69 M CA 0.470 55.740 55.300 -0.050 0.000 1.140 69 M CB -0.209 32.360 32.600 -0.051 0.000 1.369 69 M HN 0.340 nan 8.290 nan 0.000 0.423 70 Q N 0.452 120.232 119.800 -0.033 0.000 2.286 70 Q HA 0.036 4.373 4.340 -0.006 0.000 0.290 70 Q C 1.069 177.056 176.000 -0.021 0.000 1.049 70 Q CA -0.033 55.755 55.803 -0.025 0.000 0.923 70 Q CB 0.789 29.512 28.738 -0.025 0.000 1.183 70 Q HN 0.402 nan 8.270 nan 0.000 0.383 71 A N 2.217 125.027 122.820 -0.017 0.000 1.969 71 A HA -0.174 4.142 4.320 -0.006 0.000 0.218 71 A C 2.055 179.631 177.584 -0.013 0.000 1.169 71 A CA 1.672 53.701 52.037 -0.013 0.000 0.635 71 A CB -0.354 18.640 19.000 -0.010 0.000 0.810 71 A HN 0.816 nan 8.150 nan 0.000 0.445 72 S N -0.906 114.785 115.700 -0.014 0.000 2.428 72 S HA 0.043 4.510 4.470 -0.006 0.000 0.230 72 S C 1.133 175.723 174.600 -0.017 0.000 1.014 72 S CA 0.707 58.899 58.200 -0.014 0.000 0.957 72 S CB -0.500 62.691 63.200 -0.014 0.000 0.784 72 S HN 0.410 nan 8.310 nan 0.000 0.499 73 S N 0.562 116.250 115.700 -0.021 0.000 2.562 73 S HA 0.288 4.755 4.470 -0.006 0.000 0.275 73 S C 0.758 175.343 174.600 -0.025 0.000 1.281 73 S CA -0.643 57.541 58.200 -0.026 0.000 1.045 73 S CB 1.095 64.277 63.200 -0.031 0.000 0.962 73 S HN 0.500 nan 8.310 nan 0.000 0.503 74 Q N 2.617 122.399 119.800 -0.029 0.000 2.432 74 Q HA 0.177 4.514 4.340 -0.006 0.000 0.205 74 Q C -0.111 175.872 176.000 -0.028 0.000 0.945 74 Q CA 0.379 56.166 55.803 -0.026 0.000 0.924 74 Q CB -0.041 28.679 28.738 -0.030 0.000 1.016 74 Q HN 0.703 nan 8.270 nan 0.000 0.503 75 I N 1.686 122.234 120.570 -0.037 0.000 2.662 75 I HA -0.126 4.041 4.170 -0.006 0.000 0.285 75 I C 1.295 177.403 176.117 -0.016 0.000 1.161 75 I CA 0.107 61.387 61.300 -0.033 0.000 1.415 75 I CB 0.925 38.898 38.000 -0.044 0.000 1.385 75 I HN 0.152 nan 8.210 nan 0.000 0.552 76 S N 4.264 119.968 115.700 0.007 0.000 2.492 76 S HA 0.098 4.565 4.470 -0.006 0.000 0.218 76 S C 0.333 174.946 174.600 0.022 0.000 1.016 76 S CA -0.219 57.993 58.200 0.020 0.000 0.916 76 S CB 0.004 63.230 63.200 0.044 0.000 0.791 76 S HN 0.800 nan 8.310 nan 0.000 0.513 77 E N 0.181 120.400 120.200 0.032 0.000 2.445 77 E HA 0.598 4.945 4.350 -0.006 0.000 0.279 77 E C -3.449 173.116 176.600 -0.060 0.000 1.018 77 E CA -2.482 53.916 56.400 -0.003 0.000 0.816 77 E CB 0.544 30.341 29.700 0.163 0.000 1.356 77 E HN -0.064 nan 8.360 nan 0.000 0.462 78 P HA 0.097 nan 4.420 nan 0.000 0.271 78 P C -0.999 176.322 177.300 0.035 0.000 1.244 78 P CA 0.004 62.891 63.100 -0.354 0.000 0.793 78 P CB 0.346 31.491 31.700 -0.925 0.000 0.984 79 D N -0.484 120.001 120.400 0.142 0.000 2.494 79 D HA 0.422 5.059 4.640 -0.006 0.000 0.259 79 D C -0.930 175.681 176.300 0.518 0.000 1.109 79 D CA -0.617 53.602 54.000 0.365 0.000 1.040 79 D CB 0.505 41.396 40.800 0.152 0.000 1.175 79 D HN 0.500 nan 8.370 nan 0.000 0.584 80 Y N -3.594 117.015 120.300 0.515 0.000 2.588 80 Y HA 0.775 5.323 4.550 -0.003 0.000 0.343 80 Y C -0.463 175.644 175.900 0.345 0.000 1.065 80 Y CA -1.274 57.065 58.100 0.399 0.000 1.038 80 Y CB 1.641 40.320 38.460 0.365 0.000 1.297 80 Y HN 0.673 nan 8.280 nan 0.000 0.467 81 G N -0.008 109.076 108.800 0.473 0.000 2.708 81 G HA2 0.682 4.639 3.960 -0.006 0.000 0.289 81 G HA3 0.682 4.639 3.960 -0.006 0.000 0.289 81 G C -1.946 173.160 174.900 0.343 0.000 1.416 81 G CA -0.752 44.546 45.100 0.329 0.000 0.829 81 G HN 1.068 nan 8.290 nan 0.000 0.480 82 A N -0.055 122.873 122.820 0.179 0.000 2.305 82 A HA 0.756 5.073 4.320 -0.006 0.000 0.322 82 A C -0.288 177.253 177.584 -0.073 0.000 1.187 82 A CA -0.480 51.559 52.037 0.004 0.000 0.825 82 A CB 0.592 19.570 19.000 -0.036 0.000 1.164 82 A HN 0.606 nan 8.150 nan 0.000 0.498 83 L N 3.354 124.511 121.223 -0.109 0.000 2.264 83 L HA 0.429 4.765 4.340 -0.006 0.000 0.289 83 L C -0.511 176.369 176.870 0.018 0.000 1.044 83 L CA -0.168 54.655 54.840 -0.029 0.000 0.807 83 L CB 0.875 42.969 42.059 0.059 0.000 1.192 83 L HN 0.595 nan 8.230 nan 0.000 0.425 84 L N 2.034 123.267 121.223 0.017 0.000 2.334 84 L HA 0.321 4.657 4.340 -0.006 0.000 0.270 84 L C 1.152 178.109 176.870 0.144 0.000 1.018 84 L CA -0.823 54.030 54.840 0.021 0.000 0.811 84 L CB 1.429 43.446 42.059 -0.069 0.000 1.271 84 L HN 0.626 nan 8.230 nan 0.000 0.443 85 D N 0.386 120.820 120.400 0.057 0.000 2.149 85 D HA -0.261 4.376 4.640 -0.006 0.000 0.198 85 D C 1.000 177.335 176.300 0.059 0.000 0.990 85 D CA 1.619 55.638 54.000 0.033 0.000 0.839 85 D CB -0.341 40.411 40.800 -0.081 0.000 0.948 85 D HN 0.729 nan 8.370 nan 0.000 0.460 86 D N 0.082 120.474 120.400 -0.013 0.000 2.378 86 D HA -0.119 4.518 4.640 -0.006 0.000 0.227 86 D C 1.817 178.032 176.300 -0.141 0.000 1.012 86 D CA 0.151 54.097 54.000 -0.090 0.000 0.905 86 D CB -0.435 40.318 40.800 -0.078 0.000 0.895 86 D HN 0.332 nan 8.370 nan 0.000 0.532 87 M N -0.744 118.821 119.600 -0.059 0.000 2.514 87 M HA 0.144 4.621 4.480 -0.006 0.000 0.258 87 M C -0.063 176.057 176.300 -0.300 0.000 1.119 87 M CA 0.209 55.426 55.300 -0.137 0.000 1.111 87 M CB 0.150 32.642 32.600 -0.178 0.000 1.390 87 M HN -0.178 nan 8.290 nan 0.000 0.475 88 F N 0.147 119.902 119.950 -0.325 0.000 2.420 88 F HA 0.357 4.881 4.527 -0.006 0.000 0.352 88 F C -0.270 175.217 175.800 -0.523 0.000 1.108 88 F CA -0.455 57.374 58.000 -0.284 0.000 1.162 88 F CB 0.486 39.349 39.000 -0.229 0.000 1.118 88 F HN -0.180 nan 8.300 nan 0.000 0.510 89 F N 1.839 121.779 119.950 -0.017 0.000 2.522 89 F HA 0.374 4.898 4.527 -0.005 0.000 0.324 89 F C 0.410 176.161 175.800 -0.082 0.000 1.077 89 F CA -1.080 56.879 58.000 -0.068 0.000 0.944 89 F CB 0.949 39.913 39.000 -0.058 0.000 1.175 89 F HN 0.340 nan 8.300 nan 0.000 0.468 90 H N 0.780 119.966 119.070 0.193 0.000 2.790 90 H HA -0.006 4.547 4.556 -0.005 0.000 0.358 90 H C -0.452 174.927 175.328 0.085 0.000 1.103 90 H CA -0.071 56.041 56.048 0.107 0.000 1.426 90 H CB 0.773 30.575 29.762 0.066 0.000 1.424 90 H HN 0.556 nan 8.280 nan 0.000 0.599 91 D N 0.453 120.963 120.400 0.183 0.000 2.525 91 D HA 0.035 4.672 4.640 -0.006 0.000 0.235 91 D C 1.205 177.556 176.300 0.084 0.000 1.137 91 D CA 1.557 55.613 54.000 0.094 0.000 0.868 91 D CB 0.215 41.049 40.800 0.056 0.000 1.180 91 D HN 0.818 nan 8.370 nan 0.000 0.465 92 G N 2.258 111.089 108.800 0.053 0.000 2.143 92 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.249 92 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.249 92 G C 0.417 175.343 174.900 0.043 0.000 0.981 92 G CA 0.381 45.509 45.100 0.046 0.000 0.665 92 G HN 0.621 nan 8.290 nan 0.000 0.528 93 S N 0.642 116.372 115.700 0.050 0.000 2.592 93 S HA 0.438 4.904 4.470 -0.006 0.000 0.271 93 S C 0.053 174.629 174.600 -0.039 0.000 1.326 93 S CA -0.408 57.821 58.200 0.049 0.000 1.024 93 S CB 0.925 64.199 63.200 0.123 0.000 0.921 93 S HN 0.305 nan 8.310 nan 0.000 0.527 94 D N 2.113 122.499 120.400 -0.022 0.000 2.312 94 D HA 0.256 4.893 4.640 -0.006 0.000 0.252 94 D C -0.263 175.945 176.300 -0.154 0.000 1.150 94 D CA -0.041 53.915 54.000 -0.073 0.000 0.870 94 D CB 0.400 41.194 40.800 -0.011 0.000 1.153 94 D HN 0.179 nan 8.370 nan 0.000 0.457 95 I N 4.682 125.035 120.570 -0.362 0.000 2.336 95 I HA 0.206 4.372 4.170 -0.006 0.000 0.292 95 I C -2.192 173.795 176.117 -0.216 0.000 0.991 95 I CA -2.799 58.175 61.300 -0.544 0.000 1.227 95 I CB 1.235 38.492 38.000 -1.238 0.000 1.366 95 I HN 0.009 nan 8.210 nan 0.000 0.466 96 P HA 0.135 nan 4.420 nan 0.000 0.273 96 P C 0.678 178.096 177.300 0.197 0.000 1.319 96 P CA -0.059 63.086 63.100 0.075 0.000 0.885 96 P CB 0.294 32.027 31.700 0.055 0.000 1.015 97 T N 1.141 115.858 114.554 0.272 0.000 2.759 97 T HA -0.150 4.197 4.350 -0.006 0.000 0.269 97 T C 1.073 175.924 174.700 0.252 0.000 1.042 97 T CA 1.537 63.877 62.100 0.401 0.000 1.140 97 T CB -0.497 68.563 68.868 0.320 0.000 0.864 97 T HN 0.343 nan 8.240 nan 0.000 0.455 98 D N 0.665 121.137 120.400 0.119 0.000 2.263 98 D HA -0.056 4.581 4.640 -0.006 0.000 0.208 98 D C 2.085 178.358 176.300 -0.044 0.000 0.971 98 D CA 0.593 54.619 54.000 0.044 0.000 0.867 98 D CB -0.282 40.533 40.800 0.025 0.000 0.929 98 D HN 0.354 nan 8.370 nan 0.000 0.492 99 R N -0.814 119.575 120.500 -0.184 0.000 2.189 99 R HA -0.041 4.296 4.340 -0.006 0.000 0.223 99 R C -0.017 175.929 176.300 -0.590 0.000 1.092 99 R CA 0.593 56.390 56.100 -0.506 0.000 0.989 99 R CB 0.116 29.865 30.300 -0.918 0.000 0.876 99 R HN -0.001 nan 8.270 nan 0.000 0.457 100 F N -1.399 118.598 119.950 0.080 0.000 2.594 100 F HA 0.362 4.885 4.527 -0.006 0.000 0.335 100 F C 1.058 176.884 175.800 0.043 0.000 1.058 100 F CA -1.076 56.965 58.000 0.068 0.000 0.981 100 F CB 1.130 40.179 39.000 0.082 0.000 1.289 100 F HN -0.302 nan 8.300 nan 0.000 0.490 101 I N 0.132 120.840 120.570 0.230 0.000 3.098 101 I HA 0.054 4.220 4.170 -0.006 0.000 0.241 101 I C 0.251 176.415 176.117 0.080 0.000 1.081 101 I CA 0.364 61.730 61.300 0.109 0.000 1.487 101 I CB 0.200 38.236 38.000 0.061 0.000 1.366 101 I HN 0.331 nan 8.210 nan 0.000 0.463 102 V N -0.502 119.450 119.914 0.063 0.000 2.468 102 V HA 0.431 4.547 4.120 -0.006 0.000 0.256 102 V C -2.740 173.341 176.094 -0.023 0.000 0.998 102 V CA -1.678 60.630 62.300 0.014 0.000 1.114 102 V CB -0.375 31.450 31.823 0.004 0.000 1.378 102 V HN 0.029 nan 8.190 nan 0.000 0.573 103 P HA 0.426 nan 4.420 nan 0.000 0.271 103 P C -0.520 176.649 177.300 -0.218 0.000 1.216 103 P CA 0.179 63.181 63.100 -0.164 0.000 0.776 103 P CB 1.149 32.707 31.700 -0.237 0.000 0.881 104 R N 1.915 122.283 120.500 -0.220 0.000 2.771 104 R HA 0.621 4.958 4.340 -0.006 0.000 0.274 104 R C -0.462 175.679 176.300 -0.265 0.000 0.987 104 R CA -1.104 54.868 56.100 -0.214 0.000 0.908 104 R CB 1.880 32.103 30.300 -0.129 0.000 1.213 104 R HN 0.400 nan 8.270 nan 0.000 0.468 105 I N 2.000 122.384 120.570 -0.310 0.000 2.377 105 I HA 0.321 4.487 4.170 -0.006 0.000 0.293 105 I C 0.074 176.061 176.117 -0.217 0.000 0.987 105 I CA -0.246 60.840 61.300 -0.357 0.000 1.185 105 I CB 1.685 39.260 38.000 -0.709 0.000 1.341 105 I HN 0.579 nan 8.210 nan 0.000 0.455 106 E N 4.209 124.295 120.200 -0.191 0.000 2.277 106 E HA 0.562 4.909 4.350 -0.006 0.000 0.266 106 E C -1.298 175.191 176.600 -0.185 0.000 0.901 106 E CA -0.818 55.484 56.400 -0.163 0.000 0.782 106 E CB 3.156 32.780 29.700 -0.127 0.000 1.228 106 E HN 0.217 nan 8.360 nan 0.000 0.424 107 V N 2.699 122.450 119.914 -0.272 0.000 2.384 107 V HA 0.326 4.443 4.120 -0.006 0.000 0.287 107 V C -0.230 175.538 176.094 -0.542 0.000 1.020 107 V CA -0.313 61.742 62.300 -0.409 0.000 0.850 107 V CB 1.131 32.564 31.823 -0.650 0.000 0.987 107 V HN 0.637 nan 8.190 nan 0.000 0.436 108 E N 4.283 124.370 120.200 -0.187 0.000 2.450 108 E HA 0.681 5.028 4.350 -0.006 0.000 0.272 108 E C -1.522 175.247 176.600 0.282 0.000 0.967 108 E CA -1.047 55.376 56.400 0.039 0.000 0.818 108 E CB 2.898 32.638 29.700 0.066 0.000 1.401 108 E HN 0.359 nan 8.360 nan 0.000 0.450 109 L N 0.936 122.358 121.223 0.333 0.000 2.365 109 L HA 0.673 5.010 4.340 -0.006 0.000 0.273 109 L C -0.717 176.221 176.870 0.113 0.000 1.000 109 L CA -0.818 54.126 54.840 0.174 0.000 0.819 109 L CB 1.847 43.994 42.059 0.148 0.000 1.284 109 L HN 0.581 nan 8.230 nan 0.000 0.418 110 A N 2.911 125.714 122.820 -0.028 0.000 2.324 110 A HA 0.786 5.103 4.320 -0.006 0.000 0.330 110 A C -1.185 176.316 177.584 -0.139 0.000 1.165 110 A CA -0.296 51.771 52.037 0.050 0.000 0.813 110 A CB 0.497 19.536 19.000 0.065 0.000 1.197 110 A HN 0.521 nan 8.150 nan 0.000 0.484 111 F N 1.909 121.898 119.950 0.066 0.000 2.402 111 F HA 0.423 4.947 4.527 -0.005 0.000 0.355 111 F C 0.046 175.880 175.800 0.058 0.000 1.123 111 F CA -0.579 57.448 58.000 0.044 0.000 1.021 111 F CB 2.058 41.072 39.000 0.024 0.000 1.160 111 F HN 0.249 nan 8.300 nan 0.000 0.451 112 V N 5.584 125.598 119.914 0.167 0.000 2.364 112 V HA 0.244 4.360 4.120 -0.006 0.000 0.272 112 V C 0.189 176.361 176.094 0.130 0.000 1.036 112 V CA -0.678 61.708 62.300 0.143 0.000 0.880 112 V CB 0.881 32.790 31.823 0.143 0.000 0.991 112 V HN 0.547 nan 8.190 nan 0.000 0.460 113 L N 4.113 125.402 121.223 0.109 0.000 2.331 113 L HA 0.429 4.766 4.340 -0.006 0.000 0.278 113 L C 1.328 178.231 176.870 0.054 0.000 1.106 113 L CA -0.117 54.770 54.840 0.078 0.000 0.824 113 L CB 1.160 43.261 42.059 0.070 0.000 1.142 113 L HN 0.737 nan 8.230 nan 0.000 0.443 114 A N 3.635 126.475 122.820 0.034 0.000 2.095 114 A HA 0.169 4.486 4.320 -0.006 0.000 0.212 114 A C 0.680 178.275 177.584 0.018 0.000 1.162 114 A CA 0.611 52.661 52.037 0.021 0.000 0.753 114 A CB 0.217 19.216 19.000 -0.003 0.000 0.840 114 A HN 0.725 nan 8.150 nan 0.000 0.468 115 K N -0.005 120.407 120.400 0.020 0.000 2.477 115 K HA 0.435 4.752 4.320 -0.006 0.000 0.255 115 K C -3.124 173.486 176.600 0.017 0.000 0.952 115 K CA -2.285 54.011 56.287 0.016 0.000 0.826 115 K CB 2.387 34.895 32.500 0.014 0.000 1.331 115 K HN -0.071 nan 8.250 nan 0.000 0.437 116 P HA 0.145 nan 4.420 nan 0.000 0.272 116 P C -0.945 176.355 177.300 -0.000 0.000 1.223 116 P CA -0.181 62.923 63.100 0.007 0.000 0.784 116 P CB 0.698 32.400 31.700 0.002 0.000 0.923 117 L N 2.257 123.474 121.223 -0.011 0.000 2.349 117 L HA 0.532 4.869 4.340 -0.006 0.000 0.278 117 L C 0.604 177.446 176.870 -0.048 0.000 0.996 117 L CA -0.492 54.332 54.840 -0.027 0.000 0.825 117 L CB 1.958 43.996 42.059 -0.035 0.000 1.243 117 L HN 0.348 nan 8.230 nan 0.000 0.412 118 R N 1.464 121.936 120.500 -0.047 0.000 2.599 118 R HA 0.687 5.024 4.340 -0.006 0.000 0.295 118 R C -0.055 176.203 176.300 -0.071 0.000 0.963 118 R CA -0.464 55.599 56.100 -0.062 0.000 0.883 118 R CB 2.050 32.322 30.300 -0.045 0.000 1.171 118 R HN 0.716 nan 8.270 nan 0.000 0.450 119 G N 2.952 111.693 108.800 -0.098 0.000 2.563 119 G HA2 0.414 4.371 3.960 -0.006 0.000 0.283 119 G HA3 0.414 4.371 3.960 -0.006 0.000 0.283 119 G C -2.241 172.607 174.900 -0.086 0.000 1.309 119 G CA -0.937 44.102 45.100 -0.102 0.000 1.022 119 G HN 0.480 nan 8.290 nan 0.000 0.501 120 P HA 0.199 nan 4.420 nan 0.000 0.289 120 P C -0.481 176.783 177.300 -0.061 0.000 1.299 120 P CA -0.444 62.603 63.100 -0.088 0.000 0.766 120 P CB 0.575 32.224 31.700 -0.085 0.000 1.226 121 N N -4.616 114.053 118.700 -0.051 0.000 2.800 121 N HA -0.145 4.592 4.740 -0.006 0.000 0.250 121 N C -0.014 175.486 175.510 -0.016 0.000 1.078 121 N CA 0.397 53.432 53.050 -0.025 0.000 0.804 121 N CB -2.631 35.846 38.487 -0.017 0.000 1.135 121 N HN 0.491 nan 8.380 nan 0.000 0.565 122 C N 2.002 121.281 119.300 -0.035 0.000 2.648 122 C HA 0.460 4.916 4.460 -0.006 0.000 0.419 122 C C 1.456 176.434 174.990 -0.021 0.000 1.352 122 C CA 0.646 59.646 59.018 -0.029 0.000 1.816 122 C CB -0.627 27.079 27.740 -0.058 0.000 2.598 122 C HN 0.526 nan 8.230 nan 0.000 0.598 123 T N 3.613 118.164 114.554 -0.004 0.000 2.940 123 T HA 0.367 4.713 4.350 -0.006 0.000 0.288 123 T C 0.821 175.431 174.700 -0.151 0.000 1.045 123 T CA -0.719 61.361 62.100 -0.035 0.000 1.018 123 T CB 1.082 70.022 68.868 0.120 0.000 1.151 123 T HN 0.667 nan 8.240 nan 0.000 0.529 124 L N 0.263 121.258 121.223 -0.381 0.000 2.089 124 L HA -0.008 4.328 4.340 -0.006 0.000 0.213 124 L C 1.925 178.548 176.870 -0.411 0.000 1.079 124 L CA 2.022 56.550 54.840 -0.519 0.000 0.758 124 L CB -1.115 40.424 42.059 -0.868 0.000 0.891 124 L HN 0.763 nan 8.230 nan 0.000 0.433 125 F N -0.453 119.475 119.950 -0.037 0.000 2.206 125 F HA -0.126 4.396 4.527 -0.007 0.000 0.298 125 F C 2.336 178.164 175.800 0.047 0.000 1.090 125 F CA 1.062 59.051 58.000 -0.019 0.000 1.323 125 F CB -1.082 37.884 39.000 -0.057 0.000 1.028 125 F HN 0.123 nan 8.300 nan 0.000 0.492 126 D N 0.595 121.090 120.400 0.159 0.000 2.123 126 D HA -0.136 4.500 4.640 -0.006 0.000 0.196 126 D C 2.576 178.919 176.300 0.072 0.000 0.992 126 D CA 1.385 55.442 54.000 0.095 0.000 0.833 126 D CB -0.597 40.232 40.800 0.048 0.000 0.954 126 D HN 0.130 nan 8.370 nan 0.000 0.455 127 V N 0.709 120.644 119.914 0.035 0.000 2.287 127 V HA -0.285 3.832 4.120 -0.006 0.000 0.248 127 V C 2.219 178.357 176.094 0.072 0.000 1.053 127 V CA 1.482 63.780 62.300 -0.002 0.000 1.027 127 V CB -0.790 30.961 31.823 -0.120 0.000 0.646 127 V HN 0.131 nan 8.190 nan 0.000 0.447 128 Y N 1.143 121.441 120.300 -0.003 0.000 2.128 128 Y HA -0.209 4.337 4.550 -0.007 0.000 0.284 128 Y C 2.624 178.559 175.900 0.058 0.000 1.154 128 Y CA 1.883 60.019 58.100 0.060 0.000 1.149 128 Y CB -0.563 37.939 38.460 0.070 0.000 0.976 128 Y HN 0.303 nan 8.280 nan 0.000 0.505 129 N N -0.598 118.224 118.700 0.202 0.000 2.244 129 N HA -0.109 4.627 4.740 -0.006 0.000 0.183 129 N C 1.762 177.310 175.510 0.064 0.000 1.016 129 N CA 1.267 54.388 53.050 0.118 0.000 0.866 129 N CB -0.401 38.148 38.487 0.102 0.000 0.980 129 N HN 0.367 nan 8.380 nan 0.000 0.430 130 A N -0.247 122.607 122.820 0.056 0.000 2.195 130 A HA 0.112 4.429 4.320 -0.006 0.000 0.210 130 A C 0.823 178.424 177.584 0.028 0.000 1.165 130 A CA 0.257 52.315 52.037 0.033 0.000 0.806 130 A CB -0.071 18.946 19.000 0.028 0.000 0.847 130 A HN 0.081 nan 8.150 nan 0.000 0.482 131 T N 0.677 115.248 114.554 0.030 0.000 2.780 131 T HA 0.204 4.550 4.350 -0.006 0.000 0.294 131 T C 0.497 175.163 174.700 -0.057 0.000 0.949 131 T CA -0.109 62.011 62.100 0.034 0.000 1.074 131 T CB 1.352 70.277 68.868 0.094 0.000 0.910 131 T HN 0.247 nan 8.240 nan 0.000 0.501 132 D N 1.724 122.079 120.400 -0.075 0.000 2.144 132 D HA 0.055 4.691 4.640 -0.006 0.000 0.207 132 D C -0.378 175.547 176.300 -0.625 0.000 0.970 132 D CA 1.242 55.076 54.000 -0.276 0.000 0.853 132 D CB 0.320 41.069 40.800 -0.086 0.000 1.007 132 D HN 0.582 nan 8.370 nan 0.000 0.469 133 Y N -1.320 118.965 120.300 -0.026 0.000 2.562 133 Y HA 0.454 5.001 4.550 -0.005 0.000 0.345 133 Y C -0.510 175.305 175.900 -0.142 0.000 1.045 133 Y CA -1.145 56.913 58.100 -0.069 0.000 1.028 133 Y CB 2.033 40.457 38.460 -0.060 0.000 1.297 133 Y HN -0.424 nan 8.280 nan 0.000 0.463 134 V N 4.250 124.129 119.914 -0.059 0.000 2.483 134 V HA 0.543 4.660 4.120 -0.006 0.000 0.295 134 V C -0.550 175.442 176.094 -0.170 0.000 1.035 134 V CA -0.739 61.380 62.300 -0.301 0.000 0.896 134 V CB 1.744 33.293 31.823 -0.457 0.000 0.986 134 V HN 0.677 nan 8.190 nan 0.000 0.447 135 I N 5.619 126.067 120.570 -0.203 0.000 2.722 135 I HA 0.531 4.698 4.170 -0.006 0.000 0.295 135 I C -2.674 173.314 176.117 -0.215 0.000 1.161 135 I CA -2.434 58.766 61.300 -0.167 0.000 1.032 135 I CB 3.416 41.349 38.000 -0.111 0.000 1.244 135 I HN 0.466 nan 8.210 nan 0.000 0.421 136 P HA 0.214 nan 4.420 nan 0.000 0.267 136 P C -1.537 175.608 177.300 -0.259 0.000 1.200 136 P CA -0.057 62.716 63.100 -0.545 0.000 0.772 136 P CB 0.626 31.593 31.700 -1.222 0.000 0.855 137 A N 3.001 125.758 122.820 -0.106 0.000 2.488 137 A HA 0.579 4.895 4.320 -0.006 0.000 0.295 137 A C -1.205 176.398 177.584 0.031 0.000 1.045 137 A CA -0.614 51.415 52.037 -0.014 0.000 0.703 137 A CB 0.850 19.859 19.000 0.015 0.000 1.271 137 A HN 0.387 nan 8.150 nan 0.000 0.400 138 L N 1.270 122.493 121.223 0.001 0.000 2.343 138 L HA 0.584 4.921 4.340 -0.006 0.000 0.275 138 L C 0.383 177.199 176.870 -0.090 0.000 1.056 138 L CA -0.463 54.351 54.840 -0.043 0.000 0.804 138 L CB 1.642 43.663 42.059 -0.063 0.000 1.203 138 L HN 0.891 nan 8.230 nan 0.000 0.440 139 E N 2.271 122.403 120.200 -0.114 0.000 2.183 139 E HA 0.425 4.772 4.350 -0.006 0.000 0.271 139 E C -1.417 175.077 176.600 -0.176 0.000 0.919 139 E CA -0.724 55.595 56.400 -0.135 0.000 0.781 139 E CB 2.148 31.788 29.700 -0.101 0.000 1.140 139 E HN 0.454 nan 8.360 nan 0.000 0.402 140 L N 7.118 128.222 121.223 -0.198 0.000 2.276 140 L HA 0.463 4.799 4.340 -0.006 0.000 0.286 140 L C -0.639 176.101 176.870 -0.216 0.000 1.024 140 L CA -0.553 54.131 54.840 -0.259 0.000 0.826 140 L CB 0.384 42.220 42.059 -0.372 0.000 1.211 140 L HN 0.566 nan 8.230 nan 0.000 0.422 141 I N 1.081 121.545 120.570 -0.177 0.000 2.793 141 I HA 0.708 4.875 4.170 -0.006 0.000 0.313 141 I C -0.825 175.237 176.117 -0.093 0.000 0.998 141 I CA -0.532 60.704 61.300 -0.106 0.000 1.140 141 I CB 1.783 39.740 38.000 -0.072 0.000 1.327 141 I HN 0.445 nan 8.210 nan 0.000 0.491 142 D N 1.707 122.096 120.400 -0.018 0.000 2.643 142 D HA 0.753 5.390 4.640 -0.006 0.000 0.283 142 D C -1.841 174.491 176.300 0.053 0.000 1.242 142 D CA -0.457 53.561 54.000 0.030 0.000 0.863 142 D CB 2.500 43.371 40.800 0.119 0.000 1.382 142 D HN 0.935 nan 8.370 nan 0.000 0.444 143 A N 1.175 124.029 122.820 0.056 0.000 2.385 143 A HA 0.562 4.878 4.320 -0.006 0.000 0.290 143 A C -0.018 177.582 177.584 0.026 0.000 1.094 143 A CA -0.439 51.622 52.037 0.040 0.000 0.729 143 A CB 1.365 20.372 19.000 0.012 0.000 1.194 143 A HN 0.381 nan 8.150 nan 0.000 0.442 144 R N 0.430 120.951 120.500 0.034 0.000 2.276 144 R HA 0.154 4.491 4.340 -0.006 0.000 0.196 144 R C -0.032 176.217 176.300 -0.085 0.000 0.961 144 R CA 0.697 56.787 56.100 -0.017 0.000 1.024 144 R CB -0.215 30.078 30.300 -0.012 0.000 0.940 144 R HN 0.683 nan 8.270 nan 0.000 0.480 145 C N 0.777 120.042 119.300 -0.059 0.000 2.358 145 C HA 0.358 4.815 4.460 -0.006 0.000 0.342 145 C C 0.129 175.089 174.990 -0.050 0.000 1.234 145 C CA -1.203 57.785 59.018 -0.050 0.000 1.969 145 C CB 0.643 28.387 27.740 0.007 0.000 2.346 145 C HN 0.458 nan 8.230 nan 0.000 0.525 146 H N 2.491 121.567 119.070 0.011 0.000 2.972 146 H HA 0.026 4.579 4.556 -0.005 0.000 0.343 146 H C 0.128 175.461 175.328 0.009 0.000 1.054 146 H CA 0.961 57.014 56.048 0.010 0.000 1.412 146 H CB 0.523 30.289 29.762 0.007 0.000 1.385 146 H HN 0.538 nan 8.280 nan 0.000 0.600 147 N N 3.985 122.772 118.700 0.145 0.000 2.706 147 N HA 0.170 4.907 4.740 -0.006 0.000 0.240 147 N C -0.032 175.519 175.510 0.069 0.000 1.039 147 N CA -0.370 52.729 53.050 0.081 0.000 0.888 147 N CB 0.066 38.580 38.487 0.044 0.000 1.128 147 N HN 0.441 nan 8.380 nan 0.000 0.512 156 R N 2.404 122.932 120.500 0.046 0.000 2.291 156 R HA 0.218 4.555 4.340 -0.006 0.000 0.333 156 R C 0.935 177.125 176.300 -0.183 0.000 1.082 156 R CA 0.153 56.169 56.100 -0.140 0.000 0.948 156 R CB 0.226 30.328 30.300 -0.331 0.000 1.009 156 R HN 0.369 nan 8.270 nan 0.000 0.460 157 K N 2.846 123.159 120.400 -0.146 0.000 2.365 157 K HA -0.069 4.248 4.320 -0.006 0.000 0.199 157 K C 1.515 178.041 176.600 -0.123 0.000 1.045 157 K CA 0.836 57.073 56.287 -0.083 0.000 0.962 157 K CB 0.082 32.552 32.500 -0.051 0.000 0.759 157 K HN 0.340 nan 8.250 nan 0.000 0.469 158 V N 1.006 120.765 119.914 -0.258 0.000 2.407 158 V HA -0.241 3.876 4.120 -0.006 0.000 0.248 158 V C 1.612 177.616 176.094 -0.150 0.000 1.055 158 V CA 1.717 63.871 62.300 -0.242 0.000 1.049 158 V CB -0.395 31.242 31.823 -0.310 0.000 0.662 158 V HN 0.143 nan 8.190 nan 0.000 0.455 159 F N 0.774 120.695 119.950 -0.047 0.000 2.171 159 F HA -0.078 4.445 4.527 -0.006 0.000 0.300 159 F C 2.347 178.102 175.800 -0.076 0.000 1.090 159 F CA 1.346 59.302 58.000 -0.073 0.000 1.293 159 F CB -1.153 37.828 39.000 -0.032 0.000 1.013 159 F HN 0.281 nan 8.300 nan 0.000 0.486 160 D N -0.413 120.064 120.400 0.128 0.000 2.097 160 D HA -0.125 4.512 4.640 -0.006 0.000 0.197 160 D C 2.246 178.558 176.300 0.020 0.000 0.984 160 D CA 1.898 55.938 54.000 0.065 0.000 0.826 160 D CB -0.803 40.032 40.800 0.058 0.000 0.973 160 D HN 0.206 nan 8.370 nan 0.000 0.460 161 T N 1.539 116.092 114.554 -0.002 0.000 2.684 161 T HA -0.097 4.250 4.350 -0.006 0.000 0.267 161 T C 2.284 176.962 174.700 -0.036 0.000 1.036 161 T CA 0.660 62.753 62.100 -0.012 0.000 1.148 161 T CB -0.254 68.597 68.868 -0.028 0.000 0.863 161 T HN 0.136 nan 8.240 nan 0.000 0.436 162 I N 1.005 121.512 120.570 -0.105 0.000 2.179 162 I HA -0.184 3.983 4.170 -0.006 0.000 0.242 162 I C 2.738 178.729 176.117 -0.209 0.000 1.088 162 I CA 0.980 62.118 61.300 -0.269 0.000 1.357 162 I CB -0.402 37.275 38.000 -0.539 0.000 1.051 162 I HN 0.179 nan 8.210 nan 0.000 0.409 163 S N -0.024 115.604 115.700 -0.121 0.000 2.374 163 S HA -0.244 4.222 4.470 -0.006 0.000 0.227 163 S C 1.356 175.995 174.600 0.065 0.000 1.037 163 S CA 1.487 59.655 58.200 -0.053 0.000 1.024 163 S CB -0.379 62.796 63.200 -0.041 0.000 0.861 163 S HN 0.414 nan 8.310 nan 0.000 0.456 164 D N 1.589 122.038 120.400 0.083 0.000 2.652 164 D HA 0.042 4.679 4.640 -0.006 0.000 0.247 164 D C 0.234 176.749 176.300 0.358 0.000 1.232 164 D CA -0.079 54.057 54.000 0.226 0.000 0.863 164 D CB -1.325 39.545 40.800 0.115 0.000 1.023 164 D HN 0.134 nan 8.370 nan 0.000 0.474 165 N N 0.967 119.852 118.700 0.308 0.000 2.716 165 N HA -0.326 4.411 4.740 -0.006 0.000 0.250 165 N C 0.255 175.812 175.510 0.078 0.000 1.033 165 N CA 1.028 54.166 53.050 0.147 0.000 0.727 165 N CB -1.434 37.047 38.487 -0.010 0.000 0.950 165 N HN 0.356 nan 8.380 nan 0.000 0.541 166 A N -1.241 121.605 122.820 0.044 0.000 2.798 166 A HA 0.114 4.430 4.320 -0.006 0.000 0.282 166 A C 1.593 179.201 177.584 0.040 0.000 1.464 166 A CA 1.940 53.995 52.037 0.031 0.000 0.844 166 A CB -2.162 16.877 19.000 0.066 0.000 1.006 166 A HN 2.330 nan 8.150 nan 0.000 0.577 167 A N -2.921 119.934 122.820 0.059 0.000 3.021 167 A HA -0.210 4.107 4.320 -0.006 0.000 0.257 167 A C 0.231 177.837 177.584 0.037 0.000 1.277 167 A CA 1.162 53.231 52.037 0.053 0.000 1.012 167 A CB -2.503 16.509 19.000 0.019 0.000 1.147 167 A HN 1.744 nan 8.150 nan 0.000 0.861 168 N N -0.567 118.150 118.700 0.029 0.000 2.454 168 N HA 0.547 5.284 4.740 -0.006 0.000 0.254 168 N C 0.968 176.483 175.510 0.007 0.000 1.228 168 N CA 0.948 53.991 53.050 -0.012 0.000 0.900 168 N CB 1.144 39.605 38.487 -0.044 0.000 1.089 168 N HN 1.081 nan 8.380 nan 0.000 0.449 169 A N 0.179 122.996 122.820 -0.004 0.000 1.570 169 A HA 0.468 4.785 4.320 -0.006 0.000 0.212 169 A C 0.485 178.136 177.584 0.111 0.000 1.855 169 A CA 0.597 52.695 52.037 0.102 0.000 1.415 169 A CB -0.130 18.933 19.000 0.105 0.000 1.376 169 A HN 0.664 nan 8.150 nan 0.000 0.370 170 G N -0.782 107.996 108.800 -0.037 0.000 2.690 170 G HA2 0.578 4.535 3.960 -0.006 0.000 0.293 170 G HA3 0.578 4.535 3.960 -0.006 0.000 0.293 170 G C -1.713 173.096 174.900 -0.151 0.000 1.399 170 G CA -0.271 44.837 45.100 0.014 0.000 0.890 170 G HN 0.736 nan 8.290 nan 0.000 0.485 171 V N 0.917 120.701 119.914 -0.217 0.000 2.760 171 V HA 0.581 4.698 4.120 -0.006 0.000 0.309 171 V C -0.681 175.336 176.094 -0.128 0.000 1.077 171 V CA -0.589 61.507 62.300 -0.340 0.000 0.910 171 V CB 1.899 33.188 31.823 -0.890 0.000 1.008 171 V HN 0.684 nan 8.190 nan 0.000 0.424 172 I N 5.024 125.560 120.570 -0.057 0.000 2.468 172 I HA 0.441 4.608 4.170 -0.006 0.000 0.284 172 I C -0.603 175.531 176.117 0.029 0.000 1.038 172 I CA -0.295 61.022 61.300 0.028 0.000 1.083 172 I CB 1.615 39.618 38.000 0.005 0.000 1.223 172 I HN 0.322 nan 8.210 nan 0.000 0.443 173 L N 5.463 126.731 121.223 0.075 0.000 2.375 173 L HA 0.904 5.241 4.340 -0.006 0.000 0.271 173 L C 0.663 177.542 176.870 0.015 0.000 1.107 173 L CA -0.302 54.565 54.840 0.044 0.000 0.806 173 L CB 1.420 43.527 42.059 0.080 0.000 1.146 173 L HN 0.799 nan 8.230 nan 0.000 0.447 174 G N -0.160 108.616 108.800 -0.041 0.000 2.441 174 G HA2 0.544 4.501 3.960 -0.006 0.000 0.294 174 G HA3 0.544 4.501 3.960 -0.006 0.000 0.294 174 G C -0.557 174.278 174.900 -0.109 0.000 1.393 174 G CA 0.163 45.233 45.100 -0.049 0.000 0.796 174 G HN 1.016 nan 8.290 nan 0.000 0.494 175 G N -0.537 108.213 108.800 -0.083 0.000 2.499 175 G HA2 0.111 4.067 3.960 -0.006 0.000 0.232 175 G HA3 0.111 4.067 3.960 -0.006 0.000 0.232 175 G C 0.104 174.954 174.900 -0.084 0.000 1.251 175 G CA 0.436 45.480 45.100 -0.095 0.000 0.917 175 G HN 1.194 nan 8.290 nan 0.000 0.580 176 R N 1.733 122.180 120.500 -0.088 0.000 2.229 176 R HA 0.535 4.872 4.340 -0.006 0.000 0.332 176 R C -2.304 173.952 176.300 -0.073 0.000 0.989 176 R CA -1.692 54.372 56.100 -0.061 0.000 0.842 176 R CB 1.578 31.863 30.300 -0.026 0.000 1.119 176 R HN 0.449 nan 8.270 nan 0.000 0.456 177 P HA 0.167 nan 4.420 nan 0.000 0.280 177 P C -0.630 176.698 177.300 0.048 0.000 1.244 177 P CA -0.154 62.908 63.100 -0.062 0.000 0.784 177 P CB 0.896 32.463 31.700 -0.223 0.000 0.913 178 I N -0.765 119.868 120.570 0.104 0.000 2.785 178 I HA 0.562 4.728 4.170 -0.006 0.000 0.302 178 I C -0.310 175.886 176.117 0.132 0.000 1.069 178 I CA -1.586 59.785 61.300 0.119 0.000 1.045 178 I CB 2.114 40.138 38.000 0.040 0.000 1.236 178 I HN -0.103 nan 8.210 nan 0.000 0.429 179 K N 4.346 124.786 120.400 0.067 0.000 2.382 179 K HA 0.221 4.538 4.320 -0.006 0.000 0.275 179 K C -1.708 174.871 176.600 -0.036 0.000 1.009 179 K CA -1.945 54.305 56.287 -0.061 0.000 0.970 179 K CB 0.620 33.086 32.500 -0.056 0.000 0.934 179 K HN 0.448 nan 8.250 nan 0.000 0.479 180 P HA -0.168 nan 4.420 nan 0.000 0.217 180 P C 0.100 177.450 177.300 0.082 0.000 1.148 180 P CA 1.350 64.384 63.100 -0.111 0.000 0.828 180 P CB 0.315 31.826 31.700 -0.314 0.000 0.783 181 D N -0.518 119.965 120.400 0.139 0.000 2.349 181 D HA -0.072 4.564 4.640 -0.006 0.000 0.224 181 D C 1.822 178.203 176.300 0.135 0.000 1.029 181 D CA 0.384 54.506 54.000 0.204 0.000 0.879 181 D CB -0.007 40.899 40.800 0.176 0.000 0.906 181 D HN 0.228 nan 8.370 nan 0.000 0.528 182 E N 0.791 121.048 120.200 0.094 0.000 2.110 182 E HA -0.122 4.225 4.350 -0.006 0.000 0.193 182 E C 0.373 177.022 176.600 0.082 0.000 0.988 182 E CA 0.966 57.411 56.400 0.075 0.000 0.804 182 E CB 0.115 29.849 29.700 0.058 0.000 0.745 182 E HN 0.306 nan 8.360 nan 0.000 0.458 183 L N -3.160 118.122 121.223 0.098 0.000 2.720 183 L HA 0.499 4.836 4.340 -0.006 0.000 0.261 183 L C -0.946 176.006 176.870 0.137 0.000 1.046 183 L CA -1.276 53.627 54.840 0.104 0.000 0.886 183 L CB 0.711 42.821 42.059 0.084 0.000 1.493 183 L HN -0.356 nan 8.230 nan 0.000 0.407 184 D N 0.699 121.187 120.400 0.145 0.000 2.342 184 D HA 0.237 4.874 4.640 -0.006 0.000 0.260 184 D C 0.998 177.368 176.300 0.117 0.000 1.278 184 D CA 0.260 54.362 54.000 0.170 0.000 0.910 184 D CB 0.727 41.657 40.800 0.215 0.000 1.079 184 D HN 0.673 nan 8.370 nan 0.000 0.496 185 L N 3.673 124.940 121.223 0.073 0.000 2.187 185 L HA -0.144 4.193 4.340 -0.006 0.000 0.213 185 L C 2.391 179.141 176.870 -0.199 0.000 1.100 185 L CA 0.742 55.556 54.840 -0.044 0.000 0.765 185 L CB -0.278 41.774 42.059 -0.011 0.000 0.904 185 L HN 0.359 nan 8.230 nan 0.000 0.437 186 R N -0.682 119.647 120.500 -0.285 0.000 2.127 186 R HA -0.179 4.158 4.340 -0.006 0.000 0.238 186 R C 1.489 177.483 176.300 -0.509 0.000 1.134 186 R CA 1.673 57.501 56.100 -0.453 0.000 0.975 186 R CB -0.227 29.815 30.300 -0.431 0.000 0.865 186 R HN 0.419 nan 8.270 nan 0.000 0.447 187 W N 0.465 121.689 121.300 -0.127 0.000 3.239 187 W HA 0.302 4.959 4.660 -0.005 0.000 0.348 187 W C -0.107 176.359 176.519 -0.089 0.000 1.183 187 W CA -0.782 56.506 57.345 -0.096 0.000 1.819 187 W CB 0.345 29.777 29.460 -0.047 0.000 1.091 187 W HN -0.128 nan 8.180 nan 0.000 0.629 188 I N 2.464 123.054 120.570 0.033 0.000 2.683 188 I HA -0.060 4.107 4.170 -0.006 0.000 0.286 188 I C 0.976 177.071 176.117 -0.037 0.000 1.175 188 I CA 0.800 62.123 61.300 0.039 0.000 1.429 188 I CB 0.234 38.251 38.000 0.029 0.000 1.371 188 I HN -0.124 nan 8.210 nan 0.000 0.569 189 S N 5.021 120.793 115.700 0.120 0.000 2.632 189 S HA 0.955 5.421 4.470 -0.006 0.000 0.289 189 S C -0.787 173.929 174.600 0.194 0.000 1.115 189 S CA -0.772 57.510 58.200 0.136 0.000 0.889 189 S CB 2.416 65.701 63.200 0.141 0.000 1.116 189 S HN 0.823 nan 8.310 nan 0.000 0.486 190 A N 0.858 123.771 122.820 0.156 0.000 2.572 190 A HA 0.751 5.068 4.320 -0.006 0.000 0.295 190 A C -1.589 175.964 177.584 -0.052 0.000 1.072 190 A CA -0.896 51.101 52.037 -0.066 0.000 0.691 190 A CB 1.124 19.829 19.000 -0.492 0.000 1.291 190 A HN 0.887 nan 8.150 nan 0.000 0.404 191 L N 2.189 123.384 121.223 -0.048 0.000 2.319 191 L HA 0.525 4.862 4.340 -0.006 0.000 0.281 191 L C -0.092 176.746 176.870 -0.053 0.000 1.005 191 L CA -0.214 54.583 54.840 -0.072 0.000 0.828 191 L CB 1.710 43.754 42.059 -0.024 0.000 1.227 191 L HN 0.784 nan 8.230 nan 0.000 0.415 192 M N 4.238 123.769 119.600 -0.115 0.000 2.069 192 M HA 0.353 4.830 4.480 -0.006 0.000 0.349 192 M C -1.427 174.862 176.300 -0.017 0.000 1.194 192 M CA -0.367 54.931 55.300 -0.003 0.000 1.081 192 M CB 0.343 32.937 32.600 -0.011 0.000 1.500 192 M HN 0.422 nan 8.290 nan 0.000 0.438 193 Y N 3.715 124.068 120.300 0.087 0.000 2.308 193 Y HA 0.431 4.977 4.550 -0.006 0.000 0.329 193 Y C 0.241 176.118 175.900 -0.039 0.000 1.111 193 Y CA -0.313 57.809 58.100 0.037 0.000 1.179 193 Y CB 0.935 39.430 38.460 0.058 0.000 1.201 193 Y HN 0.545 nan 8.280 nan 0.000 0.483 194 R N 3.045 123.518 120.500 -0.046 0.000 2.476 194 R HA 0.270 4.606 4.340 -0.006 0.000 0.305 194 R C -0.691 175.478 176.300 -0.219 0.000 0.965 194 R CA -0.503 55.357 56.100 -0.399 0.000 0.867 194 R CB 0.496 30.432 30.300 -0.607 0.000 1.176 194 R HN 0.891 nan 8.270 nan 0.000 0.447 195 N N 2.878 121.453 118.700 -0.208 0.000 2.721 195 N HA -0.214 4.523 4.740 -0.006 0.000 0.249 195 N C 0.526 176.015 175.510 -0.035 0.000 1.072 195 N CA 1.686 54.672 53.050 -0.106 0.000 0.710 195 N CB -1.070 37.348 38.487 -0.114 0.000 0.993 195 N HN 1.097 nan 8.380 nan 0.000 0.547 196 G N -3.134 105.676 108.800 0.017 0.000 2.175 196 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.244 196 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.244 196 G C -0.103 174.909 174.900 0.187 0.000 0.982 196 G CA 0.284 45.422 45.100 0.063 0.000 0.641 196 G HN 0.522 nan 8.290 nan 0.000 0.527 197 V N 1.808 121.807 119.914 0.142 0.000 2.495 197 V HA 0.542 4.658 4.120 -0.006 0.000 0.298 197 V C 0.768 176.823 176.094 -0.065 0.000 1.031 197 V CA -0.943 61.388 62.300 0.053 0.000 0.871 197 V CB 1.867 33.680 31.823 -0.017 0.000 0.988 197 V HN 0.299 nan 8.190 nan 0.000 0.432 198 I N 4.151 124.569 120.570 -0.253 0.000 2.505 198 I HA 0.110 4.277 4.170 -0.006 0.000 0.287 198 I C 1.226 177.220 176.117 -0.205 0.000 1.104 198 I CA 0.222 61.262 61.300 -0.434 0.000 1.387 198 I CB 0.553 38.255 38.000 -0.497 0.000 1.404 198 I HN 0.711 nan 8.210 nan 0.000 0.528 199 E N 4.779 124.885 120.200 -0.155 0.000 2.251 199 E HA 0.125 4.471 4.350 -0.006 0.000 0.194 199 E C 0.131 176.685 176.600 -0.075 0.000 0.964 199 E CA 0.712 57.060 56.400 -0.086 0.000 0.868 199 E CB 0.605 30.277 29.700 -0.047 0.000 0.828 199 E HN 0.575 nan 8.360 nan 0.000 0.481 200 E N 0.318 120.465 120.200 -0.089 0.000 2.390 200 E HA 0.311 4.658 4.350 -0.006 0.000 0.277 200 E C -0.463 176.082 176.600 -0.092 0.000 0.939 200 E CA -0.359 55.996 56.400 -0.074 0.000 0.769 200 E CB 2.172 31.837 29.700 -0.058 0.000 1.251 200 E HN 0.049 nan 8.360 nan 0.000 0.450 201 T N -1.930 112.588 114.554 -0.059 0.000 2.906 201 T HA 0.912 5.259 4.350 -0.006 0.000 0.295 201 T C 0.077 174.791 174.700 0.023 0.000 1.075 201 T CA -0.604 61.475 62.100 -0.034 0.000 1.005 201 T CB 2.306 71.158 68.868 -0.026 0.000 1.136 201 T HN 0.579 nan 8.240 nan 0.000 0.498 202 G N -0.181 108.677 108.800 0.097 0.000 2.576 202 G HA2 0.573 4.530 3.960 -0.006 0.000 0.290 202 G HA3 0.573 4.530 3.960 -0.006 0.000 0.290 202 G C -1.956 173.099 174.900 0.259 0.000 1.442 202 G CA -0.633 44.584 45.100 0.196 0.000 0.792 202 G HN 0.981 nan 8.290 nan 0.000 0.491 203 V N 0.376 120.335 119.914 0.075 0.000 2.735 203 V HA 0.614 4.730 4.120 -0.006 0.000 0.310 203 V C 1.263 176.978 176.094 -0.631 0.000 1.061 203 V CA 0.121 62.278 62.300 -0.238 0.000 0.913 203 V CB 1.467 33.172 31.823 -0.196 0.000 1.005 203 V HN 1.411 nan 8.190 nan 0.000 0.428 204 A N 3.004 125.201 122.820 -1.037 0.000 2.019 204 A HA -0.031 4.286 4.320 -0.006 0.000 0.219 204 A C 2.176 179.438 177.584 -0.537 0.000 1.164 204 A CA 1.950 53.316 52.037 -1.119 0.000 0.644 204 A CB -0.443 18.054 19.000 -0.839 0.000 0.805 204 A HN 1.305 nan 8.150 nan 0.000 0.449 205 A N -0.403 122.104 122.820 -0.522 0.000 2.076 205 A HA 0.112 4.428 4.320 -0.006 0.000 0.220 205 A C 2.237 179.666 177.584 -0.257 0.000 1.160 205 A CA 1.617 53.407 52.037 -0.411 0.000 0.653 205 A CB -1.192 17.465 19.000 -0.570 0.000 0.801 205 A HN 0.771 nan 8.150 nan 0.000 0.455 206 G N -0.822 107.843 108.800 -0.224 0.000 2.535 206 G HA2 0.105 4.062 3.960 -0.006 0.000 0.218 206 G HA3 0.105 4.062 3.960 -0.006 0.000 0.218 206 G C 0.514 175.391 174.900 -0.039 0.000 1.122 206 G CA 0.845 45.887 45.100 -0.097 0.000 0.769 206 G HN 0.322 nan 8.290 nan 0.000 0.549 207 V N 1.991 121.884 119.914 -0.036 0.000 2.299 207 V HA 0.270 4.386 4.120 -0.006 0.000 0.255 207 V C 0.793 176.873 176.094 -0.024 0.000 1.100 207 V CA -0.322 61.986 62.300 0.014 0.000 0.938 207 V CB -0.046 31.837 31.823 0.102 0.000 1.139 207 V HN 0.425 nan 8.190 nan 0.000 0.490 208 L N 3.821 125.015 121.223 -0.048 0.000 4.001 208 L HA -0.366 3.971 4.340 -0.006 0.000 0.413 208 L C 1.128 177.975 176.870 -0.037 0.000 1.185 208 L CA 0.848 55.652 54.840 -0.060 0.000 0.963 208 L CB -2.339 39.672 42.059 -0.080 0.000 1.976 208 L HN 0.898 nan 8.230 nan 0.000 0.939 209 N N -2.981 115.687 118.700 -0.053 0.000 2.924 209 N HA -0.242 4.495 4.740 -0.006 0.000 0.210 209 N C 0.320 175.819 175.510 -0.019 0.000 0.902 209 N CA 1.593 54.611 53.050 -0.054 0.000 1.061 209 N CB -0.492 37.979 38.487 -0.027 0.000 0.985 209 N HN 0.658 nan 8.380 nan 0.000 0.600 210 H N -1.113 117.908 119.070 -0.082 0.000 3.099 210 H HA 0.156 4.709 4.556 -0.005 0.000 0.342 210 H C -2.528 172.795 175.328 -0.008 0.000 1.054 210 H CA -1.397 54.622 56.048 -0.048 0.000 1.328 210 H CB 1.709 31.454 29.762 -0.028 0.000 1.876 210 H HN -0.206 nan 8.280 nan 0.000 0.495 211 P HA -0.026 nan 4.420 nan 0.000 0.231 211 P C 0.829 178.301 177.300 0.286 0.000 1.158 211 P CA 0.949 64.175 63.100 0.210 0.000 0.763 211 P CB 0.152 31.969 31.700 0.194 0.000 0.805 212 A N -0.450 122.591 122.820 0.369 0.000 2.178 212 A HA -0.021 4.296 4.320 -0.006 0.000 0.211 212 A C 2.043 179.510 177.584 -0.195 0.000 1.157 212 A CA 0.415 52.316 52.037 -0.225 0.000 0.780 212 A CB -0.885 18.046 19.000 -0.114 0.000 0.828 212 A HN 0.053 nan 8.150 nan 0.000 0.476 213 N N 1.043 119.719 118.700 -0.041 0.000 2.104 213 N HA -0.137 4.600 4.740 -0.006 0.000 0.190 213 N C 1.831 177.332 175.510 -0.015 0.000 1.024 213 N CA 1.601 54.615 53.050 -0.060 0.000 0.853 213 N CB -0.690 37.779 38.487 -0.030 0.000 1.008 213 N HN 0.463 nan 8.380 nan 0.000 0.424 214 G N 0.570 109.361 108.800 -0.014 0.000 2.432 214 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.219 214 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.219 214 G C 1.683 176.665 174.900 0.138 0.000 1.135 214 G CA 0.811 45.950 45.100 0.065 0.000 0.767 214 G HN 0.207 nan 8.290 nan 0.000 0.550 215 V N 1.437 121.325 119.914 -0.045 0.000 2.295 215 V HA -0.120 3.996 4.120 -0.006 0.000 0.246 215 V C 3.293 179.355 176.094 -0.053 0.000 1.049 215 V CA 2.014 64.258 62.300 -0.094 0.000 1.024 215 V CB -0.961 30.676 31.823 -0.311 0.000 0.648 215 V HN 0.459 nan 8.190 nan 0.000 0.447 216 A N -0.726 122.061 122.820 -0.057 0.000 1.877 216 A HA -0.278 4.038 4.320 -0.006 0.000 0.216 216 A C 1.972 179.560 177.584 0.008 0.000 1.186 216 A CA 1.896 53.908 52.037 -0.042 0.000 0.620 216 A CB -1.013 17.951 19.000 -0.060 0.000 0.822 216 A HN 0.733 nan 8.150 nan 0.000 0.443 217 W N 0.512 121.748 121.300 -0.106 0.000 2.318 217 W HA -0.242 4.417 4.660 -0.003 0.000 0.313 217 W C 1.721 178.174 176.519 -0.111 0.000 1.221 217 W CA 2.132 59.428 57.345 -0.082 0.000 1.266 217 W CB -0.380 29.051 29.460 -0.048 0.000 1.150 217 W HN 0.303 nan 8.180 nan 0.000 0.496 218 L N 1.775 122.997 121.223 -0.002 0.000 2.017 218 L HA -0.061 4.275 4.340 -0.006 0.000 0.208 218 L C 2.535 179.125 176.870 -0.468 0.000 1.073 218 L CA 2.944 57.575 54.840 -0.348 0.000 0.745 218 L CB -1.600 40.395 42.059 -0.106 0.000 0.894 218 L HN 0.096 nan 8.230 nan 0.000 0.432 219 A N -0.366 122.282 122.820 -0.286 0.000 1.948 219 A HA -0.250 4.066 4.320 -0.006 0.000 0.220 219 A C 2.058 179.475 177.584 -0.278 0.000 1.177 219 A CA 2.042 53.927 52.037 -0.253 0.000 0.636 219 A CB -0.838 18.069 19.000 -0.155 0.000 0.815 219 A HN 0.647 nan 8.150 nan 0.000 0.449 220 N N -0.138 118.382 118.700 -0.300 0.000 2.270 220 N HA -0.079 4.658 4.740 -0.006 0.000 0.181 220 N C 1.494 176.770 175.510 -0.389 0.000 1.016 220 N CA 1.056 53.929 53.050 -0.296 0.000 0.870 220 N CB -0.212 38.129 38.487 -0.244 0.000 0.979 220 N HN 0.373 nan 8.380 nan 0.000 0.431 221 K N 0.864 120.908 120.400 -0.592 0.000 2.148 221 K HA 0.074 4.391 4.320 -0.006 0.000 0.204 221 K C 1.954 178.326 176.600 -0.381 0.000 1.050 221 K CA 0.423 56.358 56.287 -0.586 0.000 0.942 221 K CB -0.204 31.750 32.500 -0.908 0.000 0.724 221 K HN 0.269 nan 8.250 nan 0.000 0.446 222 L N 0.226 121.210 121.223 -0.398 0.000 2.341 222 L HA 0.032 4.369 4.340 -0.006 0.000 0.214 222 L C 2.432 179.247 176.870 -0.091 0.000 1.115 222 L CA 0.384 55.106 54.840 -0.198 0.000 0.820 222 L CB -0.527 41.330 42.059 -0.337 0.000 0.944 222 L HN 0.017 nan 8.230 nan 0.000 0.452 223 A N 1.449 124.163 122.820 -0.176 0.000 1.884 223 A HA -0.172 4.144 4.320 -0.006 0.000 0.219 223 A C -0.079 177.408 177.584 -0.163 0.000 1.197 223 A CA 1.886 53.835 52.037 -0.148 0.000 0.637 223 A CB -1.890 17.017 19.000 -0.155 0.000 0.827 223 A HN 0.279 nan 8.150 nan 0.000 0.450 224 P HA -0.125 nan 4.420 nan 0.000 0.223 224 P C 0.203 177.271 177.300 -0.387 0.000 1.144 224 P CA 0.977 63.853 63.100 -0.374 0.000 0.783 224 P CB -0.173 31.193 31.700 -0.557 0.000 0.771 225 Y N -1.649 118.598 120.300 -0.089 0.000 2.468 225 Y HA 0.164 4.710 4.550 -0.006 0.000 0.268 225 Y C 0.650 176.520 175.900 -0.050 0.000 1.177 225 Y CA -0.489 57.574 58.100 -0.061 0.000 1.265 225 Y CB -0.846 37.578 38.460 -0.061 0.000 1.103 225 Y HN -0.068 nan 8.280 nan 0.000 0.522 226 D N 0.087 120.509 120.400 0.037 0.000 2.772 226 D HA -0.162 4.475 4.640 -0.006 0.000 0.233 226 D C -1.153 175.162 176.300 0.026 0.000 1.143 226 D CA 0.403 54.412 54.000 0.015 0.000 0.700 226 D CB -0.953 39.856 40.800 0.016 0.000 1.076 226 D HN 0.040 nan 8.370 nan 0.000 0.430 227 V N 0.815 120.744 119.914 0.025 0.000 2.628 227 V HA 0.620 4.737 4.120 -0.006 0.000 0.306 227 V C 0.493 176.560 176.094 -0.045 0.000 1.045 227 V CA -0.476 61.826 62.300 0.003 0.000 0.905 227 V CB 1.867 33.695 31.823 0.008 0.000 0.997 227 V HN 0.325 nan 8.190 nan 0.000 0.436 228 Q N 3.677 123.454 119.800 -0.038 0.000 2.528 228 Q HA 0.754 5.090 4.340 -0.006 0.000 0.289 228 Q C -1.520 174.457 176.000 -0.038 0.000 1.091 228 Q CA -1.070 54.699 55.803 -0.058 0.000 0.797 228 Q CB 2.315 31.032 28.738 -0.036 0.000 1.466 228 Q HN 0.573 nan 8.270 nan 0.000 0.436 229 L N 2.177 123.372 121.223 -0.047 0.000 2.315 229 L HA 0.301 4.637 4.340 -0.006 0.000 0.283 229 L C 0.090 176.978 176.870 0.029 0.000 1.089 229 L CA -0.602 54.244 54.840 0.011 0.000 0.833 229 L CB 0.373 42.428 42.059 -0.006 0.000 1.170 229 L HN 0.537 nan 8.230 nan 0.000 0.442 230 E N 2.295 122.526 120.200 0.052 0.000 2.349 230 E HA 0.364 4.711 4.350 -0.006 0.000 0.265 230 E C 0.013 176.633 176.600 0.032 0.000 1.064 230 E CA -0.504 55.916 56.400 0.033 0.000 0.886 230 E CB 1.451 31.169 29.700 0.030 0.000 1.036 230 E HN 0.624 nan 8.360 nan 0.000 0.413 231 A N 0.776 123.609 122.820 0.022 0.000 2.540 231 A HA 0.359 4.675 4.320 -0.006 0.000 0.239 231 A C 1.299 178.894 177.584 0.019 0.000 1.061 231 A CA 0.942 52.992 52.037 0.022 0.000 0.758 231 A CB -0.437 18.573 19.000 0.016 0.000 0.991 231 A HN 0.808 nan 8.150 nan 0.000 0.502 232 G N 0.849 109.664 108.800 0.024 0.000 2.217 232 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.246 232 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.246 232 G C 0.346 175.251 174.900 0.008 0.000 0.990 232 G CA 0.528 45.635 45.100 0.012 0.000 0.627 232 G HN 0.955 nan 8.290 nan 0.000 0.522 233 Q N -0.104 119.715 119.800 0.031 0.000 2.394 233 Q HA 0.569 4.906 4.340 -0.006 0.000 0.248 233 Q C 0.200 176.248 176.000 0.080 0.000 0.992 233 Q CA 0.133 55.964 55.803 0.046 0.000 0.888 233 Q CB 0.995 29.784 28.738 0.084 0.000 1.257 233 Q HN 0.501 nan 8.270 nan 0.000 0.462 234 I N 2.941 123.570 120.570 0.099 0.000 2.339 234 I HA 0.278 4.444 4.170 -0.006 0.000 0.290 234 I C -0.587 175.654 176.117 0.207 0.000 0.994 234 I CA -0.572 60.822 61.300 0.158 0.000 1.191 234 I CB 1.065 39.176 38.000 0.186 0.000 1.343 234 I HN 0.331 nan 8.210 nan 0.000 0.458 235 I N 7.273 127.984 120.570 0.235 0.000 2.382 235 I HA 0.324 4.490 4.170 -0.006 0.000 0.286 235 I C -0.403 175.887 176.117 0.288 0.000 1.002 235 I CA -0.716 60.733 61.300 0.249 0.000 1.135 235 I CB 1.344 39.468 38.000 0.207 0.000 1.288 235 I HN 0.337 nan 8.210 nan 0.000 0.448 236 L N 5.154 126.518 121.223 0.234 0.000 2.265 236 L HA 0.443 4.779 4.340 -0.006 0.000 0.288 236 L C 1.403 178.405 176.870 0.220 0.000 1.058 236 L CA 0.392 55.362 54.840 0.217 0.000 0.809 236 L CB 1.459 43.598 42.059 0.133 0.000 1.179 236 L HN 0.769 nan 8.230 nan 0.000 0.429 237 G N 1.587 110.546 108.800 0.264 0.000 2.880 237 G HA2 0.475 4.432 3.960 -0.006 0.000 0.209 237 G HA3 0.475 4.432 3.960 -0.006 0.000 0.209 237 G C 0.527 175.518 174.900 0.152 0.000 1.157 237 G CA 0.553 45.779 45.100 0.210 0.000 0.779 237 G HN 0.980 nan 8.290 nan 0.000 0.539 238 G N -1.236 107.654 108.800 0.149 0.000 2.335 238 G HA2 0.298 4.254 3.960 -0.006 0.000 0.592 238 G HA3 0.298 4.254 3.960 -0.006 0.000 0.592 238 G C -0.736 174.238 174.900 0.124 0.000 1.442 238 G CA -0.086 45.076 45.100 0.103 0.000 0.976 238 G HN 0.659 nan 8.290 nan 0.000 0.652 239 S N -0.677 115.057 115.700 0.055 0.000 2.525 239 S HA 0.653 5.120 4.470 -0.006 0.000 0.278 239 S C 1.139 175.780 174.600 0.069 0.000 1.234 239 S CA -0.082 58.107 58.200 -0.018 0.000 1.058 239 S CB 0.155 63.311 63.200 -0.073 0.000 0.983 239 S HN 1.262 nan 8.310 nan 0.000 0.495 240 F N 2.122 122.063 119.950 -0.014 0.000 2.732 240 F HA 0.331 4.855 4.527 -0.006 0.000 0.303 240 F C 0.881 176.652 175.800 -0.048 0.000 1.110 240 F CA -0.635 57.343 58.000 -0.036 0.000 1.355 240 F CB -0.651 38.324 39.000 -0.041 0.000 1.081 240 F HN 0.450 nan 8.300 nan 0.000 0.565 241 T N -1.948 112.557 114.554 -0.081 0.000 2.906 241 T HA 0.514 4.861 4.350 -0.006 0.000 0.295 241 T C -0.362 174.300 174.700 -0.063 0.000 1.075 241 T CA -1.115 60.942 62.100 -0.073 0.000 1.005 241 T CB 1.999 70.789 68.868 -0.131 0.000 1.136 241 T HN 0.148 nan 8.240 nan 0.000 0.498 242 R N 1.511 121.983 120.500 -0.045 0.000 2.590 242 R HA 0.336 4.673 4.340 -0.006 0.000 0.274 242 R C -2.395 173.872 176.300 -0.054 0.000 1.061 242 R CA -1.230 54.844 56.100 -0.043 0.000 1.081 242 R CB -0.131 30.149 30.300 -0.032 0.000 0.984 242 R HN 0.457 nan 8.270 nan 0.000 0.448 243 P HA 0.011 nan 4.420 nan 0.000 0.269 243 P C -0.936 176.336 177.300 -0.047 0.000 1.209 243 P CA -0.050 63.009 63.100 -0.069 0.000 0.776 243 P CB 0.675 32.332 31.700 -0.072 0.000 0.876 244 V N 5.331 125.222 119.914 -0.038 0.000 2.448 244 V HA 0.326 4.443 4.120 -0.006 0.000 0.295 244 V C -2.222 173.882 176.094 0.017 0.000 1.025 244 V CA -2.221 60.094 62.300 0.024 0.000 0.859 244 V CB 1.694 33.597 31.823 0.133 0.000 0.988 244 V HN 0.486 nan 8.190 nan 0.000 0.431 245 P HA 0.180 nan 4.420 nan 0.000 0.265 245 P C -0.715 176.586 177.300 0.001 0.000 1.193 245 P CA 0.258 63.335 63.100 -0.039 0.000 0.765 245 P CB 0.540 32.218 31.700 -0.036 0.000 0.823 246 A N 4.054 126.758 122.820 -0.194 0.000 2.288 246 A HA 0.667 4.984 4.320 -0.006 0.000 0.320 246 A C -0.119 177.230 177.584 -0.391 0.000 1.217 246 A CA -0.443 51.354 52.037 -0.400 0.000 0.840 246 A CB 0.505 18.704 19.000 -1.335 0.000 1.179 246 A HN 0.407 nan 8.150 nan 0.000 0.504 247 R N 1.013 121.376 120.500 -0.227 0.000 2.832 247 R HA 0.476 4.813 4.340 -0.006 0.000 0.271 247 R C -0.262 176.030 176.300 -0.013 0.000 0.996 247 R CA -0.857 55.182 56.100 -0.102 0.000 0.977 247 R CB 1.121 31.391 30.300 -0.051 0.000 1.168 247 R HN 0.748 nan 8.270 nan 0.000 0.482 248 K N 0.611 121.044 120.400 0.055 0.000 2.484 248 K HA 0.163 4.479 4.320 -0.006 0.000 0.280 248 K C 0.493 177.150 176.600 0.096 0.000 1.013 248 K CA 1.512 57.872 56.287 0.122 0.000 1.029 248 K CB 0.057 32.616 32.500 0.098 0.000 0.902 248 K HN 0.745 nan 8.250 nan 0.000 0.481 249 G N 3.175 112.055 108.800 0.133 0.000 2.234 249 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.235 249 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.235 249 G C -0.467 174.484 174.900 0.086 0.000 0.997 249 G CA 0.030 45.183 45.100 0.090 0.000 0.623 249 G HN 0.703 nan 8.290 nan 0.000 0.514 250 D N 1.835 122.302 120.400 0.112 0.000 2.425 250 D HA 0.489 5.126 4.640 -0.006 0.000 0.247 250 D C 0.478 176.868 176.300 0.150 0.000 1.147 250 D CA 0.775 54.800 54.000 0.041 0.000 0.879 250 D CB 1.093 41.875 40.800 -0.030 0.000 1.179 250 D HN 0.131 nan 8.370 nan 0.000 0.456 251 T N 2.586 117.143 114.554 0.004 0.000 2.795 251 T HA 0.437 4.784 4.350 -0.006 0.000 0.282 251 T C -0.100 174.571 174.700 -0.048 0.000 0.980 251 T CA -0.404 61.744 62.100 0.079 0.000 1.012 251 T CB 0.365 69.262 68.868 0.048 0.000 0.936 251 T HN 0.081 nan 8.240 nan 0.000 0.457 252 F N 1.590 121.635 119.950 0.159 0.000 2.480 252 F HA 0.485 5.009 4.527 -0.005 0.000 0.329 252 F C 0.399 176.305 175.800 0.177 0.000 1.091 252 F CA -0.847 57.249 58.000 0.159 0.000 0.972 252 F CB 1.580 40.668 39.000 0.147 0.000 1.150 252 F HN 0.606 nan 8.300 nan 0.000 0.467 253 H N 1.672 120.902 119.070 0.268 0.000 3.018 253 H HA 0.620 5.173 4.556 -0.005 0.000 0.334 253 H C -1.811 173.674 175.328 0.261 0.000 0.983 253 H CA -0.570 55.589 56.048 0.186 0.000 1.363 253 H CB 1.333 31.112 29.762 0.029 0.000 1.668 253 H HN 0.380 nan 8.280 nan 0.000 0.513 254 V N 4.974 124.935 119.914 0.078 0.000 2.328 254 V HA 0.145 4.262 4.120 -0.006 0.000 0.278 254 V C -0.175 176.001 176.094 0.137 0.000 1.021 254 V CA -0.699 61.682 62.300 0.134 0.000 0.838 254 V CB 1.165 33.032 31.823 0.072 0.000 0.999 254 V HN 0.780 nan 8.190 nan 0.000 0.447 255 D N 3.671 124.218 120.400 0.245 0.000 2.396 255 D HA 0.233 4.869 4.640 -0.006 0.000 0.225 255 D C -0.071 176.343 176.300 0.190 0.000 1.121 255 D CA -0.215 53.956 54.000 0.284 0.000 0.853 255 D CB 0.770 41.810 40.800 0.399 0.000 1.043 255 D HN 0.550 nan 8.370 nan 0.000 0.500 256 Y N 2.836 123.214 120.300 0.130 0.000 2.583 256 Y HA 0.267 4.814 4.550 -0.005 0.000 0.294 256 Y C 1.909 177.882 175.900 0.123 0.000 1.170 256 Y CA 0.033 58.217 58.100 0.140 0.000 1.265 256 Y CB 0.359 38.894 38.460 0.124 0.000 1.119 256 Y HN 0.680 nan 8.280 nan 0.000 0.522 257 G N 2.077 111.021 108.800 0.240 0.000 2.591 257 G HA2 -0.502 3.454 3.960 -0.006 0.000 0.298 257 G HA3 -0.502 3.454 3.960 -0.006 0.000 0.298 257 G C 0.991 175.980 174.900 0.148 0.000 1.195 257 G CA 0.661 45.865 45.100 0.173 0.000 0.989 257 G HN 0.553 nan 8.290 nan 0.000 0.551 258 N N 0.593 119.365 118.700 0.121 0.000 2.571 258 N HA 0.078 4.815 4.740 -0.006 0.000 0.189 258 N C 1.672 177.232 175.510 0.084 0.000 1.154 258 N CA 1.721 54.825 53.050 0.090 0.000 0.907 258 N CB -0.080 38.450 38.487 0.071 0.000 0.977 258 N HN 0.441 nan 8.380 nan 0.000 0.449 259 M N -0.217 119.450 119.600 0.112 0.000 2.428 259 M HA 0.284 4.761 4.480 -0.006 0.000 0.239 259 M C 0.865 177.183 176.300 0.030 0.000 1.121 259 M CA 0.296 55.634 55.300 0.063 0.000 1.019 259 M CB -0.879 31.765 32.600 0.073 0.000 1.485 259 M HN 0.355 nan 8.290 nan 0.000 0.484 260 G N 0.969 109.822 108.800 0.087 0.000 2.660 260 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.215 260 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.215 260 G C -0.427 174.546 174.900 0.121 0.000 1.345 260 G CA -0.221 44.920 45.100 0.069 0.000 0.877 260 G HN 0.629 nan 8.290 nan 0.000 0.549 261 S N -1.396 114.339 115.700 0.058 0.000 2.627 261 S HA 0.847 5.314 4.470 -0.006 0.000 0.283 261 S C -0.655 173.916 174.600 -0.050 0.000 1.127 261 S CA -0.578 57.643 58.200 0.034 0.000 0.863 261 S CB 2.287 65.418 63.200 -0.116 0.000 1.121 261 S HN 1.263 nan 8.310 nan 0.000 0.479 262 I N 1.368 121.904 120.570 -0.057 0.000 2.498 262 I HA 0.560 4.727 4.170 -0.006 0.000 0.290 262 I C -0.558 175.494 176.117 -0.107 0.000 1.032 262 I CA -0.492 60.778 61.300 -0.050 0.000 1.073 262 I CB 2.346 40.367 38.000 0.035 0.000 1.251 262 I HN 0.636 nan 8.210 nan 0.000 0.426 263 S N 3.886 119.552 115.700 -0.057 0.000 2.570 263 S HA 0.826 5.293 4.470 -0.006 0.000 0.286 263 S C -0.840 173.791 174.600 0.052 0.000 1.099 263 S CA -0.660 57.552 58.200 0.019 0.000 0.913 263 S CB 2.316 65.552 63.200 0.060 0.000 1.085 263 S HN 0.878 nan 8.310 nan 0.000 0.480 264 C N 0.880 120.243 119.300 0.104 0.000 3.306 264 C HA 0.860 5.316 4.460 -0.006 0.000 0.335 264 C C -1.333 173.716 174.990 0.097 0.000 1.382 264 C CA -0.993 58.041 59.018 0.026 0.000 1.254 264 C CB 1.204 28.873 27.740 -0.120 0.000 1.555 264 C HN 1.038 nan 8.230 nan 0.000 0.463 265 R N 0.512 121.003 120.500 -0.015 0.000 2.575 265 R HA 0.684 5.021 4.340 -0.006 0.000 0.293 265 R C -1.886 174.374 176.300 -0.066 0.000 0.983 265 R CA -0.532 55.610 56.100 0.070 0.000 0.887 265 R CB 1.243 31.581 30.300 0.063 0.000 1.184 265 R HN 0.738 nan 8.270 nan 0.000 0.445 266 F N 4.686 124.688 119.950 0.086 0.000 2.424 266 F HA 0.253 4.777 4.527 -0.006 0.000 0.356 266 F C 0.699 176.531 175.800 0.054 0.000 1.110 266 F CA -0.203 57.835 58.000 0.063 0.000 1.161 266 F CB 1.417 40.473 39.000 0.095 0.000 1.115 266 F HN 0.227 nan 8.300 nan 0.000 0.507 267 V N 0.000 119.997 119.914 0.138 0.000 2.409 267 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 267 V CA 0.000 62.360 62.300 0.101 0.000 1.235 267 V CB 0.000 31.853 31.823 0.050 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556