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 1u02_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLIFLDYDGT LVPIIXNPEE SYADAGLLSL ISDLKERFDT YIVTGRSPEE DATA SEQUENCE ISRFLPLDIN XICYHGACSK INGQIVYNNG SDRFLGVFDR IYEDTRSWVS DATA SEQUENCE DFPGLRIYRK NLAVLYHLGL XGADXKPKLR SRIEEIARIF GVETYYGKXI DATA SEQUENCE IELRVPGVNK GSAIRSVRGE RPAIIAGDDA TDEAAFEAND DALTIKVGEG DATA SEQUENCE ETHAKFHVAD YIEXRKILKF IEXLGVQKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.728 174.600 0.213 0.000 1.055 2 S CA 0.000 58.297 58.200 0.162 0.000 1.107 2 S CB 0.000 63.324 63.200 0.206 0.000 0.593 3 L N 1.240 122.557 121.223 0.157 0.000 2.325 3 L HA 0.749 5.092 4.340 0.005 0.000 0.279 3 L C -0.631 176.232 176.870 -0.011 0.000 1.054 3 L CA -0.754 54.114 54.840 0.047 0.000 0.804 3 L CB 1.490 43.575 42.059 0.043 0.000 1.200 3 L HN 0.722 nan 8.230 nan 0.000 0.436 4 I N 1.850 122.308 120.570 -0.186 0.000 2.534 4 I HA 0.409 4.582 4.170 0.005 0.000 0.288 4 I C -1.575 174.387 176.117 -0.259 0.000 1.077 4 I CA -0.266 60.953 61.300 -0.135 0.000 1.051 4 I CB 1.517 39.428 38.000 -0.149 0.000 1.234 4 I HN 0.331 nan 8.210 nan 0.000 0.425 5 F N 7.629 127.635 119.950 0.093 0.000 2.427 5 F HA 0.556 5.086 4.527 0.005 0.000 0.348 5 F C -0.648 175.206 175.800 0.089 0.000 1.125 5 F CA -0.540 57.521 58.000 0.103 0.000 0.989 5 F CB 1.549 40.579 39.000 0.049 0.000 1.165 5 F HN 0.130 nan 8.300 nan 0.000 0.442 6 L N 2.907 124.265 121.223 0.224 0.000 2.356 6 L HA 0.425 4.768 4.340 0.005 0.000 0.277 6 L C -0.455 176.506 176.870 0.151 0.000 0.996 6 L CA -0.963 53.974 54.840 0.163 0.000 0.822 6 L CB 1.829 43.954 42.059 0.111 0.000 1.256 6 L HN 0.475 nan 8.230 nan 0.000 0.413 7 D N 0.563 121.038 120.400 0.125 0.000 2.357 7 D HA 0.004 4.648 4.640 0.005 0.000 0.242 7 D C 0.112 176.484 176.300 0.119 0.000 1.153 7 D CA 0.342 54.397 54.000 0.091 0.000 0.918 7 D CB 1.065 41.897 40.800 0.053 0.000 1.181 7 D HN 0.375 nan 8.370 nan 0.000 0.435 8 Y N 0.874 121.153 120.300 -0.036 0.000 2.269 8 Y HA 0.169 4.722 4.550 0.005 0.000 0.279 8 Y C 0.197 176.053 175.900 -0.073 0.000 1.118 8 Y CA 0.481 58.551 58.100 -0.051 0.000 1.145 8 Y CB -0.059 38.365 38.460 -0.060 0.000 1.081 8 Y HN 0.344 nan 8.280 nan 0.000 0.501 9 D N 0.802 121.179 120.400 -0.038 0.000 2.450 9 D HA 0.215 4.858 4.640 0.005 0.000 0.247 9 D C 1.090 177.318 176.300 -0.119 0.000 1.162 9 D CA 1.632 55.543 54.000 -0.148 0.000 0.879 9 D CB 0.723 41.503 40.800 -0.033 0.000 1.163 9 D HN 0.802 nan 8.370 nan 0.000 0.472 10 G N 2.441 111.142 108.800 -0.166 0.000 2.184 10 G HA2 -0.334 3.629 3.960 0.005 0.000 0.264 10 G HA3 -0.334 3.629 3.960 0.005 0.000 0.264 10 G C 1.062 175.944 174.900 -0.030 0.000 0.975 10 G CA 0.852 45.906 45.100 -0.078 0.000 0.642 10 G HN 0.549 nan 8.290 nan 0.000 0.536 11 T N -0.539 113.976 114.554 -0.065 0.000 3.138 11 T HA 0.338 4.691 4.350 0.005 0.000 0.245 11 T C 2.213 176.913 174.700 0.001 0.000 0.982 11 T CA 0.936 63.034 62.100 -0.003 0.000 1.134 11 T CB 0.082 68.961 68.868 0.018 0.000 1.032 11 T HN 0.168 nan 8.240 nan 0.000 0.442 12 L N 1.551 122.697 121.223 -0.128 0.000 2.470 12 L HA 0.364 4.708 4.340 0.005 0.000 0.219 12 L C 0.416 177.132 176.870 -0.256 0.000 1.071 12 L CA -0.013 54.751 54.840 -0.127 0.000 0.850 12 L CB 0.512 42.480 42.059 -0.153 0.000 1.040 12 L HN 0.160 nan 8.230 nan 0.000 0.475 13 V N -4.130 115.456 119.914 -0.547 0.000 3.040 13 V HA 0.644 4.767 4.120 0.005 0.000 0.312 13 V C -2.779 172.842 176.094 -0.787 0.000 1.115 13 V CA -2.242 59.590 62.300 -0.780 0.000 0.998 13 V CB 1.874 33.214 31.823 -0.805 0.000 1.042 13 V HN -0.184 nan 8.190 nan 0.000 0.433 14 P HA 0.359 nan 4.420 nan 0.000 0.276 14 P C -0.701 176.417 177.300 -0.303 0.000 1.252 14 P CA -0.328 62.434 63.100 -0.564 0.000 0.802 14 P CB 0.949 32.338 31.700 -0.517 0.000 1.035 15 I N 2.665 123.145 120.570 -0.151 0.000 2.416 15 I HA 0.217 4.391 4.170 0.005 0.000 0.288 15 I C 1.026 177.107 176.117 -0.061 0.000 1.051 15 I CA -0.169 61.080 61.300 -0.085 0.000 1.375 15 I CB -0.257 37.728 38.000 -0.024 0.000 1.407 15 I HN 0.385 nan 8.210 nan 0.000 0.516 19 P HA -0.193 nan 4.420 nan 0.000 0.220 19 P C 0.957 178.266 177.300 0.016 0.000 1.144 19 P CA 1.295 64.356 63.100 -0.065 0.000 0.800 19 P CB 0.463 32.069 31.700 -0.157 0.000 0.772 20 E N 1.053 121.322 120.200 0.115 0.000 2.347 20 E HA -0.160 4.194 4.350 0.005 0.000 0.196 20 E C 1.122 177.956 176.600 0.390 0.000 1.008 20 E CA 0.906 57.487 56.400 0.302 0.000 0.852 20 E CB -0.652 29.268 29.700 0.368 0.000 0.783 20 E HN 0.394 nan 8.360 nan 0.000 0.505 21 E N 0.847 121.179 120.200 0.221 0.000 2.479 21 E HA 0.097 4.450 4.350 0.005 0.000 0.193 21 E C 0.262 176.926 176.600 0.107 0.000 1.049 21 E CA -0.102 56.435 56.400 0.229 0.000 0.870 21 E CB 0.298 30.061 29.700 0.105 0.000 0.944 21 E HN 0.050 nan 8.360 nan 0.000 0.492 22 S N 1.413 116.962 115.700 -0.251 0.000 3.361 22 S HA 0.027 4.500 4.470 0.005 0.000 0.246 22 S C -0.283 173.773 174.600 -0.908 0.000 1.237 22 S CA 0.125 57.971 58.200 -0.590 0.000 1.240 22 S CB -0.737 62.089 63.200 -0.624 0.000 1.154 22 S HN 0.207 nan 8.310 nan 0.000 0.461 23 Y N 1.587 121.627 120.300 -0.433 0.000 2.336 23 Y HA 0.347 4.900 4.550 0.006 0.000 0.331 23 Y C 0.920 176.786 175.900 -0.058 0.000 1.211 23 Y CA -0.694 57.341 58.100 -0.108 0.000 1.346 23 Y CB 0.448 38.961 38.460 0.089 0.000 1.271 23 Y HN 0.323 nan 8.280 nan 0.000 0.538 24 A N 2.940 125.870 122.820 0.183 0.000 2.450 24 A HA 0.196 4.519 4.320 0.005 0.000 0.255 24 A C -0.352 177.298 177.584 0.110 0.000 1.096 24 A CA -0.823 51.292 52.037 0.130 0.000 0.778 24 A CB -0.274 18.829 19.000 0.172 0.000 1.031 24 A HN 0.755 nan 8.150 nan 0.000 0.494 25 D N 1.678 122.115 120.400 0.061 0.000 2.383 25 D HA 0.436 5.079 4.640 0.005 0.000 0.248 25 D C 1.147 177.481 176.300 0.057 0.000 1.170 25 D CA 0.041 54.074 54.000 0.055 0.000 0.977 25 D CB 0.626 41.450 40.800 0.039 0.000 1.120 25 D HN 0.418 nan 8.370 nan 0.000 0.481 26 A N 0.556 123.405 122.820 0.047 0.000 1.948 26 A HA -0.084 4.240 4.320 0.005 0.000 0.220 26 A C 2.119 179.728 177.584 0.042 0.000 1.177 26 A CA 2.308 54.370 52.037 0.042 0.000 0.636 26 A CB -1.645 17.374 19.000 0.032 0.000 0.815 26 A HN 0.705 nan 8.150 nan 0.000 0.449 27 G N -0.404 108.422 108.800 0.043 0.000 2.421 27 G HA2 -0.154 3.809 3.960 0.005 0.000 0.216 27 G HA3 -0.154 3.809 3.960 0.005 0.000 0.216 27 G C 1.471 176.401 174.900 0.049 0.000 1.171 27 G CA 1.235 46.361 45.100 0.044 0.000 0.775 27 G HN 0.522 nan 8.290 nan 0.000 0.543 28 L N 0.469 121.726 121.223 0.056 0.000 2.093 28 L HA 0.185 4.529 4.340 0.005 0.000 0.208 28 L C 2.681 179.588 176.870 0.061 0.000 1.085 28 L CA 1.182 56.059 54.840 0.061 0.000 0.755 28 L CB -0.473 41.623 42.059 0.060 0.000 0.904 28 L HN 0.208 nan 8.230 nan 0.000 0.435 29 L N -1.199 120.061 121.223 0.061 0.000 2.042 29 L HA -0.223 4.120 4.340 0.005 0.000 0.210 29 L C 2.718 179.614 176.870 0.042 0.000 1.076 29 L CA 1.597 56.470 54.840 0.055 0.000 0.749 29 L CB -0.828 41.264 42.059 0.055 0.000 0.893 29 L HN 0.397 nan 8.230 nan 0.000 0.432 30 S N 0.015 115.738 115.700 0.038 0.000 2.355 30 S HA -0.139 4.335 4.470 0.005 0.000 0.222 30 S C 2.035 176.655 174.600 0.033 0.000 1.031 30 S CA 1.034 59.253 58.200 0.031 0.000 0.993 30 S CB -0.196 63.022 63.200 0.029 0.000 0.859 30 S HN 0.282 nan 8.310 nan 0.000 0.453 31 L N 1.072 122.317 121.223 0.037 0.000 2.012 31 L HA -0.109 4.235 4.340 0.005 0.000 0.210 31 L C 2.420 179.311 176.870 0.036 0.000 1.073 31 L CA 1.132 55.994 54.840 0.037 0.000 0.748 31 L CB -0.468 41.615 42.059 0.040 0.000 0.891 31 L HN 0.375 nan 8.230 nan 0.000 0.431 32 I N -1.032 119.562 120.570 0.039 0.000 2.353 32 I HA -0.223 3.950 4.170 0.005 0.000 0.248 32 I C 2.790 178.924 176.117 0.028 0.000 1.119 32 I CA 1.241 62.562 61.300 0.035 0.000 1.417 32 I CB -1.242 36.784 38.000 0.044 0.000 1.078 32 I HN 0.240 nan 8.210 nan 0.000 0.421 33 S N 1.009 116.725 115.700 0.026 0.000 2.359 33 S HA -0.216 4.257 4.470 0.005 0.000 0.224 33 S C 1.680 176.292 174.600 0.021 0.000 1.035 33 S CA 1.934 60.145 58.200 0.018 0.000 1.018 33 S CB -0.124 63.087 63.200 0.017 0.000 0.876 33 S HN 0.374 nan 8.310 nan 0.000 0.448 34 D N 0.875 121.293 120.400 0.029 0.000 2.097 34 D HA -0.043 4.600 4.640 0.005 0.000 0.197 34 D C 1.948 178.286 176.300 0.064 0.000 0.984 34 D CA 0.901 54.922 54.000 0.036 0.000 0.826 34 D CB -0.707 40.114 40.800 0.035 0.000 0.973 34 D HN 0.347 nan 8.370 nan 0.000 0.460 35 L N 1.408 122.677 121.223 0.077 0.000 2.043 35 L HA -0.231 4.112 4.340 0.005 0.000 0.212 35 L C 1.964 178.935 176.870 0.168 0.000 1.075 35 L CA 1.946 56.868 54.840 0.135 0.000 0.752 35 L CB -0.503 41.589 42.059 0.055 0.000 0.891 35 L HN -0.016 nan 8.230 nan 0.000 0.432 36 K N -1.369 119.076 120.400 0.075 0.000 2.362 36 K HA -0.102 4.221 4.320 0.005 0.000 0.200 36 K C 1.608 178.220 176.600 0.020 0.000 1.046 36 K CA 1.310 57.620 56.287 0.038 0.000 0.952 36 K CB -0.422 32.070 32.500 -0.012 0.000 0.753 36 K HN 0.307 nan 8.250 nan 0.000 0.466 37 E N 1.024 121.238 120.200 0.023 0.000 2.216 37 E HA -0.028 4.325 4.350 0.005 0.000 0.192 37 E C 1.624 178.192 176.600 -0.054 0.000 0.988 37 E CA 0.817 57.208 56.400 -0.015 0.000 0.834 37 E CB 0.134 29.826 29.700 -0.013 0.000 0.772 37 E HN 0.473 nan 8.360 nan 0.000 0.479 38 R N -1.104 119.371 120.500 -0.042 0.000 2.279 38 R HA 0.200 4.543 4.340 0.005 0.000 0.195 38 R C 0.006 175.965 176.300 -0.567 0.000 0.905 38 R CA 0.110 56.038 56.100 -0.287 0.000 1.044 38 R CB 0.700 30.807 30.300 -0.322 0.000 1.056 38 R HN -0.055 nan 8.270 nan 0.000 0.535 39 F N 0.032 119.954 119.950 -0.047 0.000 2.576 39 F HA 0.216 4.745 4.527 0.004 0.000 0.313 39 F C -0.110 175.647 175.800 -0.071 0.000 1.078 39 F CA -1.684 56.286 58.000 -0.050 0.000 0.921 39 F CB 1.173 40.146 39.000 -0.045 0.000 1.232 39 F HN -0.266 nan 8.300 nan 0.000 0.459 40 D N 1.999 122.463 120.400 0.107 0.000 2.348 40 D HA 0.096 4.739 4.640 0.005 0.000 0.259 40 D C -0.508 175.771 176.300 -0.036 0.000 1.296 40 D CA 0.381 54.382 54.000 0.001 0.000 0.931 40 D CB 0.452 41.278 40.800 0.043 0.000 1.067 40 D HN 0.443 nan 8.370 nan 0.000 0.503 41 T N 4.060 118.545 114.554 -0.115 0.000 2.799 41 T HA 0.309 4.662 4.350 0.005 0.000 0.286 41 T C -0.380 174.155 174.700 -0.274 0.000 0.973 41 T CA -0.274 61.748 62.100 -0.130 0.000 1.035 41 T CB 0.594 69.424 68.868 -0.062 0.000 0.932 41 T HN 0.173 nan 8.240 nan 0.000 0.469 42 Y N 2.012 122.174 120.300 -0.230 0.000 2.391 42 Y HA 0.470 5.024 4.550 0.007 0.000 0.341 42 Y C -0.038 175.848 175.900 -0.023 0.000 0.965 42 Y CA -1.335 56.683 58.100 -0.137 0.000 1.067 42 Y CB 1.232 39.584 38.460 -0.179 0.000 1.199 42 Y HN 0.387 nan 8.280 nan 0.000 0.450 43 I N 4.716 125.365 120.570 0.132 0.000 2.342 43 I HA 0.274 4.447 4.170 0.005 0.000 0.291 43 I C -0.474 175.718 176.117 0.124 0.000 1.010 43 I CA -0.710 60.652 61.300 0.104 0.000 1.308 43 I CB 1.113 39.121 38.000 0.014 0.000 1.400 43 I HN 0.264 nan 8.210 nan 0.000 0.488 44 V N 5.968 125.957 119.914 0.125 0.000 2.378 44 V HA 0.600 4.723 4.120 0.005 0.000 0.288 44 V C 0.133 176.206 176.094 -0.035 0.000 1.016 44 V CA -0.285 62.054 62.300 0.066 0.000 0.840 44 V CB 1.723 33.610 31.823 0.106 0.000 0.994 44 V HN 0.917 nan 8.190 nan 0.000 0.431 45 T N 2.565 117.032 114.554 -0.146 0.000 2.762 45 T HA 0.576 4.930 4.350 0.005 0.000 0.301 45 T C 0.893 175.299 174.700 -0.491 0.000 1.299 45 T CA 0.378 62.327 62.100 -0.251 0.000 1.005 45 T CB 1.928 70.699 68.868 -0.162 0.000 1.377 45 T HN 0.672 nan 8.240 nan 0.000 0.504 46 G N 0.967 109.412 108.800 -0.592 0.000 2.939 46 G HA2 0.181 4.144 3.960 0.005 0.000 0.210 46 G HA3 0.181 4.144 3.960 0.005 0.000 0.210 46 G C 0.683 175.378 174.900 -0.343 0.000 1.160 46 G CA -0.125 44.584 45.100 -0.653 0.000 0.770 46 G HN 0.549 nan 8.290 nan 0.000 0.543 47 R N 1.084 121.383 120.500 -0.335 0.000 2.801 47 R HA 0.278 4.621 4.340 0.005 0.000 0.273 47 R C 0.763 176.672 176.300 -0.651 0.000 1.080 47 R CA 0.115 56.000 56.100 -0.358 0.000 1.197 47 R CB 0.472 30.616 30.300 -0.260 0.000 1.109 47 R HN 0.302 nan 8.270 nan 0.000 0.535 48 S N 0.146 115.426 115.700 -0.699 0.000 2.669 48 S HA 0.260 4.733 4.470 0.005 0.000 0.270 48 S C -1.917 172.340 174.600 -0.570 0.000 1.225 48 S CA -1.252 56.384 58.200 -0.940 0.000 0.991 48 S CB 1.471 64.351 63.200 -0.534 0.000 0.987 48 S HN 0.238 nan 8.310 nan 0.000 0.552 49 P HA 0.015 nan 4.420 nan 0.000 0.219 49 P C 0.891 178.020 177.300 -0.285 0.000 1.150 49 P CA 0.955 63.873 63.100 -0.303 0.000 0.814 49 P CB 0.004 31.576 31.700 -0.212 0.000 0.787 50 E N -0.100 119.941 120.200 -0.265 0.000 2.110 50 E HA -0.172 4.181 4.350 0.005 0.000 0.193 50 E C 1.910 178.280 176.600 -0.383 0.000 0.988 50 E CA 1.177 57.426 56.400 -0.252 0.000 0.804 50 E CB -0.668 28.919 29.700 -0.187 0.000 0.745 50 E HN 0.407 nan 8.360 nan 0.000 0.458 51 E N -0.012 119.891 120.200 -0.495 0.000 2.028 51 E HA -0.126 4.228 4.350 0.005 0.000 0.191 51 E C 1.928 177.972 176.600 -0.927 0.000 0.988 51 E CA 0.786 56.684 56.400 -0.835 0.000 0.799 51 E CB -0.053 29.204 29.700 -0.738 0.000 0.755 51 E HN 0.164 nan 8.360 nan 0.000 0.447 52 I N 1.202 121.423 120.570 -0.582 0.000 2.286 52 I HA -0.207 3.966 4.170 0.005 0.000 0.248 52 I C 2.283 178.191 176.117 -0.348 0.000 1.115 52 I CA 1.141 62.164 61.300 -0.462 0.000 1.392 52 I CB -1.138 36.629 38.000 -0.389 0.000 1.065 52 I HN -0.007 nan 8.210 nan 0.000 0.418 53 S N 1.000 116.513 115.700 -0.311 0.000 2.383 53 S HA -0.191 4.283 4.470 0.005 0.000 0.229 53 S C 1.968 176.462 174.600 -0.177 0.000 1.030 53 S CA 1.558 59.633 58.200 -0.209 0.000 1.002 53 S CB -0.214 62.878 63.200 -0.181 0.000 0.829 53 S HN 0.574 nan 8.310 nan 0.000 0.467 54 R N -0.365 119.977 120.500 -0.264 0.000 2.140 54 R HA 0.146 4.489 4.340 0.005 0.000 0.213 54 R C 1.501 177.742 176.300 -0.097 0.000 1.059 54 R CA 0.760 56.773 56.100 -0.145 0.000 1.000 54 R CB -0.604 29.613 30.300 -0.138 0.000 0.910 54 R HN 0.233 nan 8.270 nan 0.000 0.455 55 F N 1.385 121.075 119.950 -0.433 0.000 2.146 55 F HA 0.076 4.606 4.527 0.005 0.000 0.298 55 F C 1.067 176.772 175.800 -0.157 0.000 1.096 55 F CA 0.492 58.199 58.000 -0.490 0.000 1.275 55 F CB -0.167 38.493 39.000 -0.567 0.000 1.008 55 F HN 0.017 nan 8.300 nan 0.000 0.480 56 L N 2.190 123.426 121.223 0.022 0.000 2.488 56 L HA 0.410 4.753 4.340 0.005 0.000 0.250 56 L C -2.375 174.487 176.870 -0.013 0.000 1.280 56 L CA -1.671 53.185 54.840 0.025 0.000 0.929 56 L CB 0.653 42.704 42.059 -0.012 0.000 1.200 56 L HN -0.273 nan 8.230 nan 0.000 0.495 57 P HA 0.091 nan 4.420 nan 0.000 0.232 57 P C -0.603 176.691 177.300 -0.010 0.000 1.738 57 P CA 0.376 63.472 63.100 -0.007 0.000 0.948 57 P CB -0.227 31.484 31.700 0.019 0.000 1.943 58 L N 0.093 121.302 121.223 -0.023 0.000 2.303 58 L HA 0.435 4.778 4.340 0.005 0.000 0.266 58 L C 0.599 177.441 176.870 -0.047 0.000 1.011 58 L CA -1.023 53.803 54.840 -0.024 0.000 0.818 58 L CB 1.289 43.340 42.059 -0.013 0.000 1.326 58 L HN -0.135 nan 8.230 nan 0.000 0.435 59 D N 2.001 122.373 120.400 -0.047 0.000 2.508 59 D HA 0.422 5.065 4.640 0.005 0.000 0.224 59 D C -0.955 175.293 176.300 -0.086 0.000 1.171 59 D CA -0.095 53.867 54.000 -0.064 0.000 1.006 59 D CB -0.204 40.564 40.800 -0.053 0.000 1.073 59 D HN 0.308 nan 8.370 nan 0.000 0.513 60 I N -0.373 120.132 120.570 -0.109 0.000 3.095 60 I HA 0.535 4.708 4.170 0.005 0.000 0.310 60 I C -0.125 175.870 176.117 -0.205 0.000 1.196 60 I CA -1.121 60.084 61.300 -0.157 0.000 0.985 60 I CB 1.150 39.075 38.000 -0.125 0.000 1.250 60 I HN -0.125 nan 8.210 nan 0.000 0.446 64 C N 3.821 123.070 119.300 -0.085 0.000 2.407 64 C HA 0.535 4.999 4.460 0.005 0.000 0.366 64 C C 0.229 175.155 174.990 -0.106 0.000 1.213 64 C CA -0.303 58.580 59.018 -0.224 0.000 2.011 64 C CB 0.657 28.154 27.740 -0.407 0.000 2.306 64 C HN 0.831 nan 8.230 nan 0.000 0.527 65 Y N 0.911 121.112 120.300 -0.166 0.000 3.491 65 Y HA -0.222 4.331 4.550 0.005 0.000 0.215 65 Y C 1.202 177.078 175.900 -0.040 0.000 1.219 65 Y CA 1.371 59.396 58.100 -0.125 0.000 1.485 65 Y CB -2.709 35.693 38.460 -0.098 0.000 1.450 65 Y HN 0.981 nan 8.280 nan 0.000 0.603 66 H N -2.372 116.689 119.070 -0.016 0.000 2.921 66 H HA -0.214 4.344 4.556 0.005 0.000 0.281 66 H C 1.616 176.930 175.328 -0.024 0.000 1.165 66 H CA 1.925 57.942 56.048 -0.053 0.000 1.151 66 H CB -1.312 28.389 29.762 -0.102 0.000 1.311 66 H HN 1.154 nan 8.280 nan 0.000 0.361 67 G N -1.832 107.016 108.800 0.079 0.000 2.255 67 G HA2 -0.160 3.804 3.960 0.005 0.000 0.196 67 G HA3 -0.160 3.804 3.960 0.005 0.000 0.196 67 G C 1.224 176.179 174.900 0.091 0.000 0.998 67 G CA 0.817 45.957 45.100 0.066 0.000 0.656 67 G HN 0.832 nan 8.290 nan 0.000 0.490 68 A N -0.993 121.905 122.820 0.130 0.000 2.015 68 A HA 0.452 4.775 4.320 0.005 0.000 0.219 68 A C 1.383 179.072 177.584 0.175 0.000 1.163 68 A CA 1.942 54.052 52.037 0.122 0.000 0.646 68 A CB -0.204 18.819 19.000 0.037 0.000 0.806 68 A HN 1.630 nan 8.150 nan 0.000 0.448 69 C N -1.460 117.962 119.300 0.203 0.000 2.880 69 C HA 0.695 5.158 4.460 0.005 0.000 0.320 69 C C -0.462 174.549 174.990 0.035 0.000 1.176 69 C CA -0.455 58.631 59.018 0.114 0.000 1.390 69 C CB 1.330 29.169 27.740 0.163 0.000 1.846 69 C HN 0.349 nan 8.230 nan 0.000 0.478 70 S N 2.617 118.302 115.700 -0.025 0.000 2.599 70 S HA 0.647 5.121 4.470 0.005 0.000 0.294 70 S C -1.347 173.216 174.600 -0.061 0.000 1.094 70 S CA -0.671 57.523 58.200 -0.011 0.000 0.931 70 S CB 1.742 64.972 63.200 0.050 0.000 1.093 70 S HN 0.748 nan 8.310 nan 0.000 0.488 71 K N 2.264 122.635 120.400 -0.049 0.000 2.559 71 K HA 0.465 4.788 4.320 0.005 0.000 0.249 71 K C -1.547 175.022 176.600 -0.052 0.000 0.958 71 K CA -0.424 55.818 56.287 -0.076 0.000 0.901 71 K CB 0.336 32.772 32.500 -0.106 0.000 1.124 71 K HN 0.442 nan 8.250 nan 0.000 0.437 72 I N 4.034 124.582 120.570 -0.037 0.000 2.389 72 I HA 0.223 4.397 4.170 0.005 0.000 0.288 72 I C -0.041 176.050 176.117 -0.044 0.000 0.999 72 I CA -0.580 60.702 61.300 -0.029 0.000 1.129 72 I CB 1.357 39.375 38.000 0.029 0.000 1.288 72 I HN 0.795 nan 8.210 nan 0.000 0.444 73 N N 4.952 123.613 118.700 -0.066 0.000 2.725 73 N HA -0.216 4.527 4.740 0.005 0.000 0.249 73 N C 1.139 176.618 175.510 -0.052 0.000 1.103 73 N CA 1.274 54.290 53.050 -0.056 0.000 0.707 73 N CB -0.958 37.508 38.487 -0.035 0.000 1.043 73 N HN 1.160 nan 8.380 nan 0.000 0.553 74 G N -0.610 108.153 108.800 -0.063 0.000 2.225 74 G HA2 -0.376 3.588 3.960 0.005 0.000 0.254 74 G HA3 -0.376 3.588 3.960 0.005 0.000 0.254 74 G C -0.130 174.735 174.900 -0.057 0.000 0.988 74 G CA 0.669 45.733 45.100 -0.060 0.000 0.625 74 G HN 0.653 nan 8.290 nan 0.000 0.527 75 Q N 0.851 120.620 119.800 -0.051 0.000 2.279 75 Q HA 0.524 4.867 4.340 0.005 0.000 0.256 75 Q C 0.234 176.186 176.000 -0.080 0.000 0.937 75 Q CA -0.867 54.906 55.803 -0.051 0.000 0.933 75 Q CB 0.344 29.064 28.738 -0.030 0.000 1.189 75 Q HN 0.214 nan 8.270 nan 0.000 0.417 76 I N 5.343 125.847 120.570 -0.109 0.000 2.421 76 I HA 0.086 4.259 4.170 0.005 0.000 0.291 76 I C -0.436 175.531 176.117 -0.251 0.000 1.089 76 I CA 0.011 61.187 61.300 -0.207 0.000 1.354 76 I CB 0.450 38.304 38.000 -0.244 0.000 1.413 76 I HN 0.395 nan 8.210 nan 0.000 0.513 77 V N 8.591 128.370 119.914 -0.226 0.000 2.334 77 V HA 0.260 4.383 4.120 0.005 0.000 0.281 77 V C -0.322 175.676 176.094 -0.160 0.000 1.016 77 V CA -0.791 61.427 62.300 -0.136 0.000 0.832 77 V CB 0.862 32.668 31.823 -0.029 0.000 0.999 77 V HN 0.368 nan 8.190 nan 0.000 0.439 78 Y N 3.321 123.654 120.300 0.054 0.000 2.377 78 Y HA 0.281 4.834 4.550 0.005 0.000 0.330 78 Y C 0.890 176.825 175.900 0.059 0.000 1.108 78 Y CA 0.050 58.187 58.100 0.062 0.000 1.308 78 Y CB 0.495 38.990 38.460 0.059 0.000 1.216 78 Y HN 0.617 nan 8.280 nan 0.000 0.518 79 N N 1.826 120.648 118.700 0.204 0.000 2.417 79 N HA 0.266 5.009 4.740 0.005 0.000 0.300 79 N C -0.781 174.811 175.510 0.137 0.000 1.102 79 N CA -0.995 52.137 53.050 0.137 0.000 0.886 79 N CB 0.732 39.277 38.487 0.097 0.000 1.203 79 N HN 0.644 nan 8.380 nan 0.000 0.496 80 N N 0.392 119.156 118.700 0.107 0.000 2.708 80 N HA -0.224 4.519 4.740 0.005 0.000 0.249 80 N C 0.355 175.939 175.510 0.124 0.000 1.097 80 N CA 0.227 53.337 53.050 0.100 0.000 0.710 80 N CB -1.089 37.452 38.487 0.091 0.000 1.032 80 N HN 0.969 nan 8.380 nan 0.000 0.551 81 G N -0.298 108.575 108.800 0.121 0.000 2.283 81 G HA2 -0.382 3.581 3.960 0.005 0.000 0.280 81 G HA3 -0.382 3.581 3.960 0.005 0.000 0.280 81 G C 0.995 175.980 174.900 0.141 0.000 1.029 81 G CA 0.932 46.093 45.100 0.103 0.000 0.840 81 G HN 0.992 nan 8.290 nan 0.000 0.505 82 S N 0.189 116.004 115.700 0.192 0.000 2.442 82 S HA -0.130 4.343 4.470 0.005 0.000 0.236 82 S C 1.902 176.587 174.600 0.142 0.000 1.007 82 S CA 1.437 59.793 58.200 0.260 0.000 0.965 82 S CB -0.153 63.170 63.200 0.205 0.000 0.773 82 S HN 0.718 nan 8.310 nan 0.000 0.504 83 D N 1.753 122.059 120.400 -0.157 0.000 2.351 83 D HA -0.159 4.484 4.640 0.005 0.000 0.216 83 D C 1.701 177.869 176.300 -0.220 0.000 0.968 83 D CA 0.521 54.210 54.000 -0.519 0.000 0.899 83 D CB -0.530 39.691 40.800 -0.966 0.000 0.907 83 D HN 0.472 nan 8.370 nan 0.000 0.514 84 R N -0.708 119.723 120.500 -0.116 0.000 2.237 84 R HA 0.011 4.355 4.340 0.005 0.000 0.219 84 R C 1.202 177.324 176.300 -0.296 0.000 1.080 84 R CA 0.668 56.637 56.100 -0.218 0.000 0.995 84 R CB -0.285 29.835 30.300 -0.300 0.000 0.875 84 R HN 0.215 nan 8.270 nan 0.000 0.462 85 F N 0.017 119.944 119.950 -0.038 0.000 2.765 85 F HA 0.127 4.657 4.527 0.005 0.000 0.302 85 F C 1.672 177.509 175.800 0.061 0.000 1.111 85 F CA 0.066 58.072 58.000 0.009 0.000 1.359 85 F CB 0.030 39.105 39.000 0.126 0.000 1.097 85 F HN -0.093 nan 8.300 nan 0.000 0.577 86 L N -0.316 120.982 121.223 0.126 0.000 2.012 86 L HA -0.195 4.148 4.340 0.005 0.000 0.210 86 L C 2.715 179.637 176.870 0.086 0.000 1.073 86 L CA 1.687 56.586 54.840 0.099 0.000 0.748 86 L CB -1.234 40.815 42.059 -0.017 0.000 0.891 86 L HN 0.296 nan 8.230 nan 0.000 0.431 87 G N -0.755 108.060 108.800 0.024 0.000 2.422 87 G HA2 -0.137 3.826 3.960 0.005 0.000 0.218 87 G HA3 -0.137 3.826 3.960 0.005 0.000 0.218 87 G C 1.587 176.493 174.900 0.011 0.000 1.140 87 G CA 0.712 45.821 45.100 0.016 0.000 0.775 87 G HN 0.186 nan 8.290 nan 0.000 0.545 88 V N 0.466 120.369 119.914 -0.018 0.000 2.261 88 V HA -0.135 3.988 4.120 0.005 0.000 0.246 88 V C 2.448 178.341 176.094 -0.335 0.000 1.047 88 V CA 1.582 63.805 62.300 -0.129 0.000 1.015 88 V CB -0.700 31.036 31.823 -0.144 0.000 0.642 88 V HN 0.310 nan 8.190 nan 0.000 0.446 89 F N 0.458 120.380 119.950 -0.046 0.000 2.269 89 F HA -0.115 4.415 4.527 0.005 0.000 0.301 89 F C 2.243 177.997 175.800 -0.076 0.000 1.082 89 F CA 1.293 59.237 58.000 -0.095 0.000 1.360 89 F CB -0.591 38.370 39.000 -0.066 0.000 1.041 89 F HN 0.216 nan 8.300 nan 0.000 0.512 90 D N -0.099 120.356 120.400 0.091 0.000 2.097 90 D HA -0.107 4.537 4.640 0.005 0.000 0.197 90 D C 2.368 178.691 176.300 0.038 0.000 0.984 90 D CA 1.001 55.047 54.000 0.077 0.000 0.826 90 D CB -0.269 40.566 40.800 0.058 0.000 0.973 90 D HN 0.260 nan 8.370 nan 0.000 0.460 91 R N 0.283 120.757 120.500 -0.044 0.000 2.092 91 R HA 0.003 4.346 4.340 0.005 0.000 0.231 91 R C 2.583 178.737 176.300 -0.244 0.000 1.119 91 R CA 0.509 56.569 56.100 -0.066 0.000 0.970 91 R CB -0.253 30.087 30.300 0.067 0.000 0.864 91 R HN 0.251 nan 8.270 nan 0.000 0.440 92 I N -0.146 120.118 120.570 -0.509 0.000 2.226 92 I HA -0.325 3.848 4.170 0.005 0.000 0.245 92 I C 2.360 178.351 176.117 -0.210 0.000 1.100 92 I CA 1.364 62.338 61.300 -0.543 0.000 1.374 92 I CB -0.333 37.365 38.000 -0.503 0.000 1.057 92 I HN 0.128 nan 8.210 nan 0.000 0.413 93 Y N 1.878 122.076 120.300 -0.169 0.000 2.163 93 Y HA -0.305 4.249 4.550 0.005 0.000 0.288 93 Y C 2.509 178.328 175.900 -0.135 0.000 1.136 93 Y CA 2.069 60.090 58.100 -0.131 0.000 1.147 93 Y CB -0.237 38.175 38.460 -0.080 0.000 0.987 93 Y HN 0.130 nan 8.280 nan 0.000 0.509 94 E N 0.483 120.603 120.200 -0.134 0.000 2.085 94 E HA -0.194 4.160 4.350 0.005 0.000 0.194 94 E C 1.485 177.953 176.600 -0.219 0.000 0.994 94 E CA 2.069 58.369 56.400 -0.166 0.000 0.801 94 E CB -0.439 29.248 29.700 -0.021 0.000 0.743 94 E HN 0.519 nan 8.360 nan 0.000 0.453 95 D N -1.273 119.015 120.400 -0.187 0.000 2.323 95 D HA -0.029 4.615 4.640 0.005 0.000 0.209 95 D C 1.322 177.404 176.300 -0.363 0.000 0.973 95 D CA 1.534 55.442 54.000 -0.154 0.000 0.874 95 D CB 0.143 40.946 40.800 0.005 0.000 0.930 95 D HN 0.429 nan 8.370 nan 0.000 0.521 96 T N -2.308 111.884 114.554 -0.603 0.000 3.003 96 T HA 0.059 4.412 4.350 0.005 0.000 0.261 96 T C 1.712 175.912 174.700 -0.835 0.000 1.003 96 T CA -0.413 60.980 62.100 -1.178 0.000 0.917 96 T CB 0.225 68.313 68.868 -1.300 0.000 1.084 96 T HN 0.127 nan 8.240 nan 0.000 0.522 97 R N 2.344 122.442 120.500 -0.669 0.000 2.159 97 R HA -0.084 4.259 4.340 0.005 0.000 0.237 97 R C 2.232 178.398 176.300 -0.224 0.000 1.131 97 R CA 1.929 57.685 56.100 -0.573 0.000 0.982 97 R CB -1.066 28.686 30.300 -0.914 0.000 0.868 97 R HN 0.492 nan 8.270 nan 0.000 0.453 98 S N -0.438 115.162 115.700 -0.166 0.000 2.515 98 S HA -0.063 4.410 4.470 0.005 0.000 0.231 98 S C 1.117 175.849 174.600 0.220 0.000 0.987 98 S CA 0.133 58.347 58.200 0.023 0.000 0.936 98 S CB -0.374 62.852 63.200 0.043 0.000 0.766 98 S HN 0.491 nan 8.310 nan 0.000 0.528 99 W N 2.550 123.889 121.300 0.065 0.000 2.468 99 W HA 0.063 4.726 4.660 0.005 0.000 0.262 99 W C 2.365 178.992 176.519 0.180 0.000 1.241 99 W CA 0.088 57.526 57.345 0.155 0.000 1.232 99 W CB -1.348 28.311 29.460 0.332 0.000 1.124 99 W HN 0.413 nan 8.180 nan 0.000 0.597 100 V N -0.581 119.528 119.914 0.324 0.000 2.594 100 V HA -0.221 3.902 4.120 0.005 0.000 0.253 100 V C 2.046 178.232 176.094 0.153 0.000 1.069 100 V CA 2.378 64.815 62.300 0.228 0.000 1.082 100 V CB -1.250 30.652 31.823 0.132 0.000 0.680 100 V HN 0.173 nan 8.190 nan 0.000 0.469 101 S N -0.605 115.158 115.700 0.105 0.000 2.456 101 S HA -0.051 4.422 4.470 0.005 0.000 0.224 101 S C 1.551 176.125 174.600 -0.043 0.000 1.035 101 S CA 0.644 58.866 58.200 0.036 0.000 0.940 101 S CB -0.309 62.904 63.200 0.022 0.000 0.799 101 S HN 0.560 nan 8.310 nan 0.000 0.508 102 D N 1.178 121.505 120.400 -0.121 0.000 2.178 102 D HA 0.056 4.699 4.640 0.005 0.000 0.202 102 D C -0.437 175.450 176.300 -0.688 0.000 0.974 102 D CA 0.917 54.630 54.000 -0.478 0.000 0.841 102 D CB -0.143 40.207 40.800 -0.751 0.000 0.953 102 D HN 0.486 nan 8.370 nan 0.000 0.478 103 F N 0.339 120.322 119.950 0.055 0.000 2.550 103 F HA 0.329 4.859 4.527 0.006 0.000 0.348 103 F C -2.343 173.499 175.800 0.070 0.000 1.219 103 F CA -2.611 55.417 58.000 0.047 0.000 1.203 103 F CB 1.146 40.175 39.000 0.049 0.000 1.436 103 F HN -0.373 nan 8.300 nan 0.000 0.541 104 P HA 0.139 nan 4.420 nan 0.000 0.258 104 P C 0.990 178.371 177.300 0.136 0.000 1.172 104 P CA 1.431 64.603 63.100 0.120 0.000 0.762 104 P CB 0.574 32.318 31.700 0.073 0.000 0.764 105 G N 2.201 111.076 108.800 0.126 0.000 2.339 105 G HA2 -0.223 3.740 3.960 0.005 0.000 0.209 105 G HA3 -0.223 3.740 3.960 0.005 0.000 0.209 105 G C -0.139 174.848 174.900 0.145 0.000 1.015 105 G CA -0.241 44.929 45.100 0.117 0.000 0.635 105 G HN 0.626 nan 8.290 nan 0.000 0.499 106 L N 2.324 123.666 121.223 0.199 0.000 2.490 106 L HA 0.655 4.998 4.340 0.005 0.000 0.274 106 L C 0.540 177.525 176.870 0.192 0.000 1.201 106 L CA 0.218 55.203 54.840 0.241 0.000 0.869 106 L CB 0.286 42.545 42.059 0.335 0.000 1.123 106 L HN 0.350 nan 8.230 nan 0.000 0.484 107 R N 5.652 126.266 120.500 0.191 0.000 2.599 107 R HA 0.645 4.988 4.340 0.005 0.000 0.295 107 R C -1.168 175.140 176.300 0.012 0.000 0.963 107 R CA -0.710 55.408 56.100 0.030 0.000 0.883 107 R CB 1.654 31.939 30.300 -0.025 0.000 1.171 107 R HN 0.638 nan 8.270 nan 0.000 0.450 108 I N 3.307 123.781 120.570 -0.160 0.000 2.418 108 I HA 0.284 4.457 4.170 0.005 0.000 0.287 108 I C -1.062 174.892 176.117 -0.272 0.000 1.008 108 I CA -0.762 60.456 61.300 -0.136 0.000 1.104 108 I CB 1.302 39.292 38.000 -0.016 0.000 1.264 108 I HN 0.480 nan 8.210 nan 0.000 0.438 109 Y N 5.545 125.820 120.300 -0.041 0.000 2.369 109 Y HA 0.415 4.968 4.550 0.006 0.000 0.337 109 Y C 0.432 176.259 175.900 -0.122 0.000 0.961 109 Y CA -0.572 57.498 58.100 -0.049 0.000 1.186 109 Y CB 0.978 39.432 38.460 -0.009 0.000 1.139 109 Y HN 0.470 nan 8.280 nan 0.000 0.494 110 R N 4.044 124.480 120.500 -0.107 0.000 2.357 110 R HA 0.473 4.816 4.340 0.005 0.000 0.296 110 R C -1.083 175.124 176.300 -0.154 0.000 1.052 110 R CA -0.335 55.612 56.100 -0.256 0.000 0.988 110 R CB 0.543 30.370 30.300 -0.788 0.000 1.025 110 R HN 0.690 nan 8.270 nan 0.000 0.469 111 K N 2.416 122.748 120.400 -0.113 0.000 2.512 111 K HA 0.264 4.588 4.320 0.005 0.000 0.263 111 K C 0.130 176.691 176.600 -0.065 0.000 0.966 111 K CA -1.064 55.195 56.287 -0.046 0.000 0.851 111 K CB 1.482 34.015 32.500 0.055 0.000 1.395 111 K HN 0.479 nan 8.250 nan 0.000 0.440 112 N N 0.560 119.269 118.700 0.014 0.000 2.205 112 N HA -0.110 4.633 4.740 0.005 0.000 0.186 112 N C 0.740 176.138 175.510 -0.186 0.000 1.015 112 N CA 1.341 54.387 53.050 -0.007 0.000 0.862 112 N CB 0.069 38.612 38.487 0.093 0.000 0.986 112 N HN 0.417 nan 8.380 nan 0.000 0.429 113 L N -0.435 120.425 121.223 -0.606 0.000 3.202 113 L HA 0.538 4.881 4.340 0.005 0.000 0.278 113 L C -0.233 175.547 176.870 -1.818 0.000 1.268 113 L CA -0.375 53.742 54.840 -1.205 0.000 1.034 113 L CB 0.485 41.737 42.059 -1.345 0.000 1.407 113 L HN -0.062 nan 8.230 nan 0.000 0.581 114 A N -0.327 121.660 122.820 -1.388 0.000 2.581 114 A HA 0.687 5.010 4.320 0.005 0.000 0.294 114 A C -1.605 175.785 177.584 -0.322 0.000 1.035 114 A CA -0.426 51.058 52.037 -0.921 0.000 0.684 114 A CB 1.513 20.311 19.000 -0.336 0.000 1.282 114 A HN -0.190 nan 8.150 nan 0.000 0.417 115 V N 1.836 121.706 119.914 -0.074 0.000 2.482 115 V HA 0.542 4.665 4.120 0.005 0.000 0.295 115 V C -0.491 175.536 176.094 -0.111 0.000 1.026 115 V CA -0.303 61.962 62.300 -0.058 0.000 0.856 115 V CB 1.448 33.277 31.823 0.008 0.000 1.001 115 V HN 0.870 nan 8.190 nan 0.000 0.424 116 L N 5.766 126.924 121.223 -0.107 0.000 2.282 116 L HA 0.630 4.974 4.340 0.005 0.000 0.288 116 L C -1.353 175.493 176.870 -0.041 0.000 1.033 116 L CA -0.385 54.465 54.840 0.016 0.000 0.807 116 L CB 1.025 43.147 42.059 0.106 0.000 1.209 116 L HN 0.600 nan 8.230 nan 0.000 0.423 117 Y N 3.936 124.378 120.300 0.236 0.000 2.353 117 Y HA 0.328 4.881 4.550 0.005 0.000 0.340 117 Y C 0.012 176.065 175.900 0.255 0.000 0.972 117 Y CA -0.525 57.727 58.100 0.253 0.000 1.157 117 Y CB 0.675 39.261 38.460 0.211 0.000 1.157 117 Y HN 0.467 nan 8.280 nan 0.000 0.495 118 H N 4.826 124.107 119.070 0.352 0.000 2.556 118 H HA 0.259 4.819 4.556 0.006 0.000 0.310 118 H C -0.400 175.065 175.328 0.228 0.000 1.057 118 H CA -0.554 55.669 56.048 0.291 0.000 1.264 118 H CB 1.325 31.315 29.762 0.380 0.000 1.404 118 H HN 0.717 nan 8.280 nan 0.000 0.462 119 L N 4.536 125.968 121.223 0.348 0.000 2.628 119 L HA 0.177 4.520 4.340 0.005 0.000 0.229 119 L C 2.345 179.388 176.870 0.288 0.000 1.137 119 L CA 0.607 55.603 54.840 0.259 0.000 0.909 119 L CB -0.040 42.094 42.059 0.125 0.000 1.137 119 L HN 0.818 nan 8.230 nan 0.000 0.470 120 G N -0.010 109.109 108.800 0.531 0.000 2.469 120 G HA2 -0.151 3.813 3.960 0.005 0.000 0.219 120 G HA3 -0.151 3.813 3.960 0.005 0.000 0.219 120 G C 0.933 175.933 174.900 0.167 0.000 1.150 120 G CA 0.597 45.902 45.100 0.342 0.000 0.763 120 G HN 0.246 nan 8.290 nan 0.000 0.561 124 A N 0.701 123.544 122.820 0.039 0.000 1.877 124 A HA 0.120 4.443 4.320 0.005 0.000 0.216 124 A C 1.257 178.850 177.584 0.015 0.000 1.186 124 A CA 1.945 53.996 52.037 0.023 0.000 0.620 124 A CB -0.655 18.357 19.000 0.019 0.000 0.822 124 A HN 0.659 nan 8.150 nan 0.000 0.443 128 P HA -0.158 nan 4.420 nan 0.000 0.217 128 P C 1.059 178.293 177.300 -0.110 0.000 1.150 128 P CA 1.211 64.258 63.100 -0.088 0.000 0.832 128 P CB 0.163 31.828 31.700 -0.059 0.000 0.787 129 K N -0.245 120.085 120.400 -0.116 0.000 2.026 129 K HA -0.158 4.165 4.320 0.005 0.000 0.208 129 K C 1.959 178.411 176.600 -0.246 0.000 1.048 129 K CA 1.165 57.384 56.287 -0.114 0.000 0.929 129 K CB -0.732 31.761 32.500 -0.013 0.000 0.713 129 K HN -0.040 nan 8.250 nan 0.000 0.439 130 L N 1.836 122.772 121.223 -0.478 0.000 2.046 130 L HA -0.146 4.198 4.340 0.005 0.000 0.208 130 L C 2.508 179.150 176.870 -0.380 0.000 1.077 130 L CA 1.670 56.076 54.840 -0.722 0.000 0.747 130 L CB -0.607 40.862 42.059 -0.984 0.000 0.896 130 L HN 0.168 nan 8.230 nan 0.000 0.432 131 R N -0.535 119.828 120.500 -0.229 0.000 2.091 131 R HA -0.194 4.149 4.340 0.005 0.000 0.238 131 R C 2.413 178.680 176.300 -0.055 0.000 1.136 131 R CA 1.930 57.977 56.100 -0.087 0.000 0.959 131 R CB -0.417 29.862 30.300 -0.035 0.000 0.856 131 R HN 0.698 nan 8.270 nan 0.000 0.437 132 S N 0.024 115.676 115.700 -0.080 0.000 2.402 132 S HA -0.118 4.355 4.470 0.005 0.000 0.229 132 S C 1.977 176.552 174.600 -0.043 0.000 1.021 132 S CA 0.801 58.975 58.200 -0.043 0.000 0.974 132 S CB -0.305 62.867 63.200 -0.047 0.000 0.800 132 S HN 0.405 nan 8.310 nan 0.000 0.484 133 R N 0.704 121.127 120.500 -0.129 0.000 2.075 133 R HA 0.136 4.480 4.340 0.005 0.000 0.232 133 R C 2.354 178.698 176.300 0.072 0.000 1.126 133 R CA 1.650 57.672 56.100 -0.131 0.000 0.963 133 R CB -0.600 29.362 30.300 -0.563 0.000 0.858 133 R HN 0.465 nan 8.270 nan 0.000 0.435 134 I N 1.016 121.596 120.570 0.017 0.000 2.226 134 I HA -0.261 3.912 4.170 0.005 0.000 0.245 134 I C 1.977 178.155 176.117 0.101 0.000 1.100 134 I CA 1.491 62.836 61.300 0.075 0.000 1.374 134 I CB -0.278 37.657 38.000 -0.107 0.000 1.057 134 I HN 0.223 nan 8.210 nan 0.000 0.413 135 E N 0.413 120.662 120.200 0.082 0.000 2.153 135 E HA -0.277 4.076 4.350 0.005 0.000 0.194 135 E C 2.022 178.686 176.600 0.107 0.000 0.988 135 E CA 1.139 57.599 56.400 0.101 0.000 0.811 135 E CB -0.130 29.632 29.700 0.104 0.000 0.746 135 E HN 0.511 nan 8.360 nan 0.000 0.466 136 E N 0.809 121.075 120.200 0.109 0.000 2.072 136 E HA -0.188 4.166 4.350 0.005 0.000 0.191 136 E C 2.053 178.752 176.600 0.164 0.000 0.985 136 E CA 0.743 57.212 56.400 0.115 0.000 0.801 136 E CB 0.129 29.893 29.700 0.106 0.000 0.750 136 E HN 0.120 nan 8.360 nan 0.000 0.452 137 I N 1.381 122.094 120.570 0.238 0.000 2.226 137 I HA -0.223 3.950 4.170 0.005 0.000 0.245 137 I C 2.546 178.859 176.117 0.327 0.000 1.100 137 I CA 1.301 62.799 61.300 0.331 0.000 1.374 137 I CB -1.468 36.724 38.000 0.320 0.000 1.057 137 I HN 0.191 nan 8.210 nan 0.000 0.413 138 A N 0.998 123.945 122.820 0.213 0.000 1.902 138 A HA -0.210 4.113 4.320 0.005 0.000 0.217 138 A C 2.451 180.127 177.584 0.153 0.000 1.181 138 A CA 1.413 53.553 52.037 0.172 0.000 0.623 138 A CB -0.524 18.547 19.000 0.119 0.000 0.818 138 A HN 0.365 nan 8.150 nan 0.000 0.443 139 R N -0.592 119.980 120.500 0.120 0.000 2.075 139 R HA 0.021 4.364 4.340 0.005 0.000 0.232 139 R C 2.019 178.347 176.300 0.047 0.000 1.126 139 R CA 1.414 57.561 56.100 0.077 0.000 0.963 139 R CB -0.516 29.819 30.300 0.058 0.000 0.858 139 R HN 0.555 nan 8.270 nan 0.000 0.435 140 I N 0.064 120.656 120.570 0.035 0.000 2.163 140 I HA -0.265 3.909 4.170 0.005 0.000 0.243 140 I C 1.528 177.498 176.117 -0.244 0.000 1.085 140 I CA 1.589 62.813 61.300 -0.126 0.000 1.347 140 I CB -0.160 37.722 38.000 -0.195 0.000 1.044 140 I HN 0.047 nan 8.210 nan 0.000 0.408 141 F N 0.553 120.505 119.950 0.003 0.000 2.797 141 F HA 0.252 4.782 4.527 0.005 0.000 0.302 141 F C 1.695 177.504 175.800 0.015 0.000 1.130 141 F CA 0.507 58.496 58.000 -0.019 0.000 1.387 141 F CB -0.150 38.809 39.000 -0.069 0.000 1.107 141 F HN 0.162 nan 8.300 nan 0.000 0.577 142 G N 1.454 110.354 108.800 0.166 0.000 2.246 142 G HA2 -0.189 3.774 3.960 0.005 0.000 0.273 142 G HA3 -0.189 3.774 3.960 0.005 0.000 0.273 142 G C 0.003 175.018 174.900 0.191 0.000 1.055 142 G CA 0.215 45.410 45.100 0.157 0.000 0.851 142 G HN 0.427 nan 8.290 nan 0.000 0.500 143 V N -3.557 116.437 119.914 0.134 0.000 3.234 143 V HA 0.914 5.038 4.120 0.005 0.000 0.317 143 V C 0.333 176.459 176.094 0.053 0.000 1.147 143 V CA -0.858 61.470 62.300 0.046 0.000 1.037 143 V CB 1.979 33.786 31.823 -0.026 0.000 1.148 143 V HN 0.480 nan 8.190 nan 0.000 0.455 144 E N -0.029 120.189 120.200 0.031 0.000 2.214 144 E HA 0.540 4.893 4.350 0.005 0.000 0.274 144 E C -1.011 175.609 176.600 0.033 0.000 0.977 144 E CA -0.565 55.853 56.400 0.030 0.000 0.827 144 E CB 1.873 31.574 29.700 0.003 0.000 1.130 144 E HN 0.857 nan 8.360 nan 0.000 0.394 145 T N 3.362 117.908 114.554 -0.014 0.000 2.794 145 T HA 0.240 4.593 4.350 0.005 0.000 0.280 145 T C -1.327 173.216 174.700 -0.262 0.000 0.987 145 T CA -0.361 61.650 62.100 -0.148 0.000 0.993 145 T CB 0.402 69.124 68.868 -0.243 0.000 0.939 145 T HN 0.382 nan 8.240 nan 0.000 0.449 146 Y N 2.979 123.040 120.300 -0.398 0.000 2.393 146 Y HA 0.561 5.114 4.550 0.005 0.000 0.341 146 Y C -1.729 173.910 175.900 -0.434 0.000 0.988 146 Y CA -1.615 56.288 58.100 -0.328 0.000 1.078 146 Y CB 0.975 39.335 38.460 -0.166 0.000 1.203 146 Y HN 0.614 nan 8.280 nan 0.000 0.453 147 Y N 5.001 124.829 120.300 -0.787 0.000 2.334 147 Y HA 0.666 5.219 4.550 0.005 0.000 0.336 147 Y C 0.562 175.968 175.900 -0.825 0.000 0.960 147 Y CA -0.502 57.257 58.100 -0.568 0.000 1.164 147 Y CB 1.577 39.850 38.460 -0.311 0.000 1.155 147 Y HN 0.811 nan 8.280 nan 0.000 0.478 148 G N 2.315 110.910 108.800 -0.343 0.000 3.209 148 G HA2 0.510 4.474 3.960 0.005 0.000 0.236 148 G HA3 0.510 4.474 3.960 0.005 0.000 0.236 148 G C -0.732 174.145 174.900 -0.039 0.000 1.329 148 G CA -1.132 43.883 45.100 -0.142 0.000 1.015 148 G HN 0.382 nan 8.290 nan 0.000 0.571 152 I N 3.744 124.387 120.570 0.121 0.000 2.512 152 I HA 0.398 4.571 4.170 0.005 0.000 0.287 152 I C -0.451 175.805 176.117 0.231 0.000 1.069 152 I CA -0.395 60.965 61.300 0.100 0.000 1.056 152 I CB 2.541 40.603 38.000 0.104 0.000 1.229 152 I HN 0.535 nan 8.210 nan 0.000 0.429 153 E N 6.961 127.266 120.200 0.176 0.000 2.248 153 E HA 0.573 4.926 4.350 0.005 0.000 0.267 153 E C -1.603 175.107 176.600 0.183 0.000 0.877 153 E CA -0.710 55.825 56.400 0.226 0.000 0.759 153 E CB 2.145 31.965 29.700 0.200 0.000 1.182 153 E HN 0.519 nan 8.360 nan 0.000 0.418 154 L N 5.350 126.725 121.223 0.254 0.000 2.275 154 L HA 0.572 4.915 4.340 0.005 0.000 0.288 154 L C 0.334 177.363 176.870 0.266 0.000 1.046 154 L CA -0.393 54.612 54.840 0.275 0.000 0.805 154 L CB 0.826 43.120 42.059 0.391 0.000 1.193 154 L HN 0.582 nan 8.230 nan 0.000 0.426 155 R N 1.695 122.322 120.500 0.212 0.000 2.870 155 R HA 0.626 4.969 4.340 0.005 0.000 0.262 155 R C -1.341 175.024 176.300 0.108 0.000 1.112 155 R CA -0.998 55.150 56.100 0.081 0.000 0.976 155 R CB 1.130 31.408 30.300 -0.038 0.000 1.261 155 R HN 0.145 nan 8.270 nan 0.000 0.453 156 V N 2.303 122.152 119.914 -0.108 0.000 2.529 156 V HA 0.160 4.284 4.120 0.005 0.000 0.292 156 V C -1.979 173.963 176.094 -0.253 0.000 1.028 156 V CA -1.153 60.923 62.300 -0.373 0.000 1.074 156 V CB 0.616 32.220 31.823 -0.364 0.000 0.958 156 V HN 0.636 nan 8.190 nan 0.000 0.481 157 P HA 0.191 nan 4.420 nan 0.000 0.265 157 P C 0.926 178.193 177.300 -0.055 0.000 1.193 157 P CA 1.336 64.376 63.100 -0.099 0.000 0.765 157 P CB 0.557 32.236 31.700 -0.035 0.000 0.823 158 G N 1.222 110.007 108.800 -0.025 0.000 2.179 158 G HA2 -0.236 3.727 3.960 0.005 0.000 0.260 158 G HA3 -0.236 3.727 3.960 0.005 0.000 0.260 158 G C 0.209 175.100 174.900 -0.016 0.000 0.977 158 G CA 0.103 45.197 45.100 -0.010 0.000 0.641 158 G HN 0.692 nan 8.290 nan 0.000 0.533 159 V N -1.422 118.473 119.914 -0.031 0.000 2.788 159 V HA 0.580 4.703 4.120 0.005 0.000 0.307 159 V C 0.306 176.384 176.094 -0.027 0.000 1.069 159 V CA 0.053 62.345 62.300 -0.012 0.000 1.173 159 V CB 1.689 33.515 31.823 0.005 0.000 0.925 159 V HN 0.563 nan 8.190 nan 0.000 0.492 160 N N 2.758 121.458 118.700 -0.001 0.000 2.572 160 N HA 0.261 5.004 4.740 0.005 0.000 0.287 160 N C 0.340 175.847 175.510 -0.004 0.000 1.136 160 N CA -0.582 52.457 53.050 -0.018 0.000 0.900 160 N CB 2.066 40.538 38.487 -0.025 0.000 1.484 160 N HN 0.793 nan 8.380 nan 0.000 0.526 161 K N 1.564 121.975 120.400 0.018 0.000 2.044 161 K HA -0.122 4.201 4.320 0.005 0.000 0.210 161 K C 1.717 178.267 176.600 -0.083 0.000 1.049 161 K CA 1.981 58.263 56.287 -0.009 0.000 0.927 161 K CB -0.140 32.364 32.500 0.005 0.000 0.713 161 K HN 0.649 nan 8.250 nan 0.000 0.443 162 G N 0.610 109.357 108.800 -0.088 0.000 2.491 162 G HA2 -0.284 3.679 3.960 0.005 0.000 0.218 162 G HA3 -0.284 3.679 3.960 0.005 0.000 0.218 162 G C 1.552 176.387 174.900 -0.109 0.000 1.180 162 G CA 1.260 46.295 45.100 -0.107 0.000 0.774 162 G HN 0.234 nan 8.290 nan 0.000 0.562 163 S N 1.137 116.793 115.700 -0.073 0.000 2.368 163 S HA -0.031 4.443 4.470 0.005 0.000 0.225 163 S C 2.790 177.343 174.600 -0.078 0.000 1.030 163 S CA 1.298 59.461 58.200 -0.061 0.000 0.999 163 S CB -0.453 62.727 63.200 -0.032 0.000 0.844 163 S HN 0.625 nan 8.310 nan 0.000 0.459 164 A N 1.504 124.278 122.820 -0.077 0.000 1.877 164 A HA -0.050 4.273 4.320 0.005 0.000 0.216 164 A C 2.098 179.582 177.584 -0.168 0.000 1.186 164 A CA 1.252 53.241 52.037 -0.080 0.000 0.620 164 A CB -0.729 18.243 19.000 -0.046 0.000 0.822 164 A HN 0.474 nan 8.150 nan 0.000 0.443 165 I N -1.252 119.151 120.570 -0.278 0.000 2.179 165 I HA -0.253 3.920 4.170 0.005 0.000 0.242 165 I C 2.689 178.535 176.117 -0.451 0.000 1.088 165 I CA 1.768 62.714 61.300 -0.590 0.000 1.357 165 I CB -0.304 37.244 38.000 -0.754 0.000 1.051 165 I HN 0.309 nan 8.210 nan 0.000 0.409 166 R N 0.888 121.226 120.500 -0.270 0.000 2.096 166 R HA -0.220 4.123 4.340 0.005 0.000 0.240 166 R C 2.492 178.726 176.300 -0.109 0.000 1.139 166 R CA 2.121 58.124 56.100 -0.161 0.000 0.952 166 R CB -0.662 29.578 30.300 -0.100 0.000 0.854 166 R HN 0.245 nan 8.270 nan 0.000 0.436 167 S N -1.080 114.563 115.700 -0.094 0.000 2.383 167 S HA -0.093 4.380 4.470 0.005 0.000 0.229 167 S C 1.771 176.350 174.600 -0.035 0.000 1.030 167 S CA 1.447 59.618 58.200 -0.048 0.000 1.002 167 S CB -0.181 62.999 63.200 -0.033 0.000 0.829 167 S HN 0.225 nan 8.310 nan 0.000 0.467 168 V N 2.941 122.815 119.914 -0.066 0.000 2.302 168 V HA -0.073 4.051 4.120 0.005 0.000 0.243 168 V C 2.612 178.734 176.094 0.046 0.000 1.036 168 V CA 1.950 64.239 62.300 -0.019 0.000 1.020 168 V CB -0.667 31.104 31.823 -0.086 0.000 0.657 168 V HN 0.645 nan 8.190 nan 0.000 0.453 169 R N 0.516 121.044 120.500 0.047 0.000 2.153 169 R HA 0.263 4.607 4.340 0.005 0.000 0.218 169 R C 1.714 178.046 176.300 0.052 0.000 1.072 169 R CA 1.086 57.251 56.100 0.109 0.000 0.990 169 R CB -0.564 29.821 30.300 0.142 0.000 0.889 169 R HN 0.421 nan 8.270 nan 0.000 0.452 170 G N 1.455 110.261 108.800 0.009 0.000 2.602 170 G HA2 -0.352 3.611 3.960 0.005 0.000 0.310 170 G HA3 -0.352 3.611 3.960 0.005 0.000 0.310 170 G C 0.532 175.441 174.900 0.014 0.000 1.183 170 G CA 0.517 45.623 45.100 0.010 0.000 0.979 170 G HN 0.401 nan 8.290 nan 0.000 0.545 171 E N 1.594 121.810 120.200 0.026 0.000 2.498 171 E HA 0.140 4.493 4.350 0.005 0.000 0.203 171 E C 1.424 178.049 176.600 0.042 0.000 1.013 171 E CA -0.122 56.294 56.400 0.028 0.000 0.927 171 E CB 0.280 29.994 29.700 0.023 0.000 1.012 171 E HN 0.536 nan 8.360 nan 0.000 0.482 172 R N 1.826 122.360 120.500 0.056 0.000 2.698 172 R HA 0.085 4.428 4.340 0.005 0.000 0.266 172 R C -2.232 174.121 176.300 0.088 0.000 1.026 172 R CA -1.139 55.004 56.100 0.072 0.000 1.102 172 R CB -0.457 29.895 30.300 0.087 0.000 0.978 172 R HN -0.142 nan 8.270 nan 0.000 0.436 173 P HA 0.060 nan 4.420 nan 0.000 0.268 173 P C -1.217 176.161 177.300 0.130 0.000 1.204 173 P CA 0.458 63.613 63.100 0.091 0.000 0.768 173 P CB 1.098 32.844 31.700 0.077 0.000 0.842 174 A N 3.063 125.966 122.820 0.139 0.000 2.610 174 A HA 0.700 5.024 4.320 0.005 0.000 0.291 174 A C -1.421 176.259 177.584 0.160 0.000 1.086 174 A CA -0.549 51.606 52.037 0.196 0.000 0.677 174 A CB 0.984 20.197 19.000 0.354 0.000 1.278 174 A HN 0.395 nan 8.150 nan 0.000 0.414 175 I N 0.858 121.528 120.570 0.167 0.000 2.441 175 I HA 0.524 4.697 4.170 0.005 0.000 0.295 175 I C -0.988 175.265 176.117 0.226 0.000 0.994 175 I CA -0.470 60.900 61.300 0.116 0.000 1.144 175 I CB 1.683 39.688 38.000 0.009 0.000 1.314 175 I HN 0.462 nan 8.210 nan 0.000 0.445 176 I N 5.429 126.124 120.570 0.208 0.000 2.478 176 I HA 0.581 4.754 4.170 0.005 0.000 0.287 176 I C -0.426 175.882 176.117 0.318 0.000 1.042 176 I CA -0.455 61.023 61.300 0.297 0.000 1.067 176 I CB 1.989 40.169 38.000 0.300 0.000 1.233 176 I HN 0.581 nan 8.210 nan 0.000 0.431 177 A N 4.468 127.468 122.820 0.300 0.000 2.355 177 A HA 0.998 5.321 4.320 0.005 0.000 0.317 177 A C -0.296 177.456 177.584 0.280 0.000 1.094 177 A CA -0.497 51.711 52.037 0.284 0.000 0.764 177 A CB 1.716 20.812 19.000 0.160 0.000 1.230 177 A HN 0.866 nan 8.150 nan 0.000 0.448 178 G N 0.052 109.054 108.800 0.336 0.000 2.623 178 G HA2 0.532 4.495 3.960 0.005 0.000 0.290 178 G HA3 0.532 4.495 3.960 0.005 0.000 0.290 178 G C -0.570 174.425 174.900 0.159 0.000 1.437 178 G CA 0.196 45.395 45.100 0.166 0.000 0.798 178 G HN 0.692 nan 8.290 nan 0.000 0.488 179 D N -1.471 118.969 120.400 0.067 0.000 2.479 179 D HA 0.120 4.763 4.640 0.005 0.000 0.216 179 D C 0.001 176.330 176.300 0.048 0.000 1.110 179 D CA 0.421 54.454 54.000 0.056 0.000 0.841 179 D CB 0.714 41.534 40.800 0.033 0.000 1.040 179 D HN 0.445 nan 8.370 nan 0.000 0.505 180 D N -0.118 120.298 120.400 0.025 0.000 2.727 180 D HA 0.479 5.123 4.640 0.005 0.000 0.264 180 D C 1.321 177.623 176.300 0.004 0.000 1.101 180 D CA -0.196 53.825 54.000 0.036 0.000 1.122 180 D CB 0.792 41.631 40.800 0.065 0.000 1.390 180 D HN -0.101 nan 8.370 nan 0.000 0.606 181 A N -0.494 122.348 122.820 0.037 0.000 1.917 181 A HA -0.176 4.147 4.320 0.005 0.000 0.219 181 A C 2.053 179.622 177.584 -0.025 0.000 1.182 181 A CA 3.307 55.358 52.037 0.024 0.000 0.633 181 A CB -1.787 17.252 19.000 0.065 0.000 0.819 181 A HN 0.785 nan 8.150 nan 0.000 0.448 182 T N -2.523 112.024 114.554 -0.011 0.000 2.881 182 T HA -0.139 4.214 4.350 0.005 0.000 0.270 182 T C 1.273 175.881 174.700 -0.152 0.000 1.068 182 T CA 1.569 63.635 62.100 -0.057 0.000 1.131 182 T CB -0.381 68.475 68.868 -0.020 0.000 0.871 182 T HN 0.499 nan 8.240 nan 0.000 0.479 183 D N 0.811 121.066 120.400 -0.242 0.000 2.183 183 D HA 0.010 4.653 4.640 0.005 0.000 0.205 183 D C 2.122 177.775 176.300 -1.078 0.000 0.962 183 D CA 0.792 54.459 54.000 -0.554 0.000 0.849 183 D CB -0.173 40.365 40.800 -0.437 0.000 0.978 183 D HN 0.401 nan 8.370 nan 0.000 0.488 184 E N 1.685 121.522 120.200 -0.603 0.000 2.110 184 E HA -0.120 4.233 4.350 0.005 0.000 0.193 184 E C 1.926 178.418 176.600 -0.181 0.000 0.988 184 E CA 1.286 57.501 56.400 -0.309 0.000 0.804 184 E CB -0.223 29.484 29.700 0.013 0.000 0.745 184 E HN 0.166 nan 8.360 nan 0.000 0.458 185 A N 0.493 123.215 122.820 -0.164 0.000 1.930 185 A HA 0.009 4.332 4.320 0.005 0.000 0.217 185 A C 2.401 179.923 177.584 -0.104 0.000 1.175 185 A CA 1.809 53.800 52.037 -0.077 0.000 0.627 185 A CB -0.862 18.103 19.000 -0.059 0.000 0.815 185 A HN 0.355 nan 8.150 nan 0.000 0.443 186 A N -0.753 121.932 122.820 -0.226 0.000 1.933 186 A HA 0.023 4.347 4.320 0.005 0.000 0.218 186 A C 1.856 179.414 177.584 -0.043 0.000 1.175 186 A CA 1.550 53.478 52.037 -0.181 0.000 0.628 186 A CB -0.723 18.127 19.000 -0.249 0.000 0.814 186 A HN 0.442 nan 8.150 nan 0.000 0.444 187 F N 0.228 120.186 119.950 0.012 0.000 2.134 187 F HA -0.100 4.429 4.527 0.004 0.000 0.299 187 F C 2.382 178.193 175.800 0.018 0.000 1.097 187 F CA 1.044 59.059 58.000 0.024 0.000 1.264 187 F CB -0.917 38.119 39.000 0.060 0.000 1.001 187 F HN 0.282 nan 8.300 nan 0.000 0.479 188 E N 0.801 121.121 120.200 0.200 0.000 2.085 188 E HA -0.187 4.167 4.350 0.005 0.000 0.194 188 E C 2.115 178.746 176.600 0.051 0.000 0.994 188 E CA 1.298 57.760 56.400 0.103 0.000 0.801 188 E CB -0.254 29.489 29.700 0.071 0.000 0.743 188 E HN 0.292 nan 8.360 nan 0.000 0.453 189 A N 0.293 123.131 122.820 0.029 0.000 2.238 189 A HA 0.014 4.337 4.320 0.005 0.000 0.208 189 A C 0.895 178.477 177.584 -0.004 0.000 1.177 189 A CA 0.280 52.317 52.037 -0.001 0.000 0.804 189 A CB 0.051 19.034 19.000 -0.029 0.000 0.823 189 A HN 0.158 nan 8.150 nan 0.000 0.482 190 N N 0.199 118.916 118.700 0.028 0.000 2.598 190 N HA 0.019 4.762 4.740 0.005 0.000 0.295 190 N C -0.452 175.095 175.510 0.062 0.000 1.729 190 N CA 0.583 53.647 53.050 0.024 0.000 0.877 190 N CB 0.561 39.045 38.487 -0.004 0.000 1.405 190 N HN 0.576 nan 8.380 nan 0.000 0.491 191 D N 0.338 120.773 120.400 0.059 0.000 2.354 191 D HA -0.185 4.458 4.640 0.005 0.000 0.216 191 D C 1.077 177.399 176.300 0.037 0.000 0.970 191 D CA 1.076 55.110 54.000 0.057 0.000 0.905 191 D CB 0.074 40.897 40.800 0.038 0.000 0.903 191 D HN 0.290 nan 8.370 nan 0.000 0.508 192 D N 0.020 120.439 120.400 0.032 0.000 2.340 192 D HA 0.071 4.714 4.640 0.005 0.000 0.220 192 D C 0.636 176.957 176.300 0.035 0.000 1.039 192 D CA -0.106 53.911 54.000 0.028 0.000 0.866 192 D CB -0.033 40.781 40.800 0.024 0.000 0.913 192 D HN 0.322 nan 8.370 nan 0.000 0.523 193 A N 0.614 123.460 122.820 0.043 0.000 2.256 193 A HA 0.503 4.826 4.320 0.005 0.000 0.318 193 A C -0.176 177.430 177.584 0.036 0.000 1.103 193 A CA -0.771 51.299 52.037 0.054 0.000 0.860 193 A CB 0.794 19.841 19.000 0.078 0.000 1.182 193 A HN 0.292 nan 8.150 nan 0.000 0.501 194 L N 2.133 123.378 121.223 0.037 0.000 2.401 194 L HA 0.238 4.581 4.340 0.005 0.000 0.283 194 L C 0.381 177.244 176.870 -0.011 0.000 1.151 194 L CA -0.306 54.537 54.840 0.005 0.000 0.942 194 L CB -0.300 41.755 42.059 -0.006 0.000 1.283 194 L HN 0.832 nan 8.230 nan 0.000 0.442 195 T N 2.284 116.788 114.554 -0.084 0.000 2.832 195 T HA 0.507 4.860 4.350 0.005 0.000 0.296 195 T C -0.129 174.371 174.700 -0.332 0.000 0.968 195 T CA -0.491 61.433 62.100 -0.293 0.000 1.107 195 T CB 1.216 69.742 68.868 -0.570 0.000 0.916 195 T HN 0.386 nan 8.240 nan 0.000 0.517 196 I N 2.261 122.653 120.570 -0.298 0.000 2.439 196 I HA 0.405 4.578 4.170 0.005 0.000 0.285 196 I C -0.205 175.843 176.117 -0.114 0.000 1.021 196 I CA -1.156 60.084 61.300 -0.101 0.000 1.091 196 I CB 2.065 40.121 38.000 0.094 0.000 1.242 196 I HN 0.513 nan 8.210 nan 0.000 0.439 197 K N 5.819 126.112 120.400 -0.177 0.000 2.156 197 K HA 0.579 4.903 4.320 0.005 0.000 0.271 197 K C -1.247 175.176 176.600 -0.296 0.000 0.995 197 K CA -0.331 55.905 56.287 -0.085 0.000 0.890 197 K CB 1.410 33.871 32.500 -0.064 0.000 1.073 197 K HN 0.368 nan 8.250 nan 0.000 0.454 198 V N 4.051 123.880 119.914 -0.141 0.000 2.417 198 V HA 0.811 4.934 4.120 0.005 0.000 0.291 198 V C 0.333 176.342 176.094 -0.141 0.000 1.024 198 V CA 0.150 62.346 62.300 -0.173 0.000 0.861 198 V CB 0.495 32.300 31.823 -0.030 0.000 0.985 198 V HN 1.025 nan 8.190 nan 0.000 0.436 199 G N 3.857 112.564 108.800 -0.154 0.000 2.661 199 G HA2 -0.110 3.854 3.960 0.005 0.000 0.685 199 G HA3 -0.110 3.854 3.960 0.005 0.000 0.685 199 G C -0.533 174.440 174.900 0.121 0.000 1.298 199 G CA -0.223 44.876 45.100 -0.001 0.000 0.855 199 G HN 0.925 nan 8.290 nan 0.000 0.560 200 E N -0.342 119.932 120.200 0.123 0.000 2.409 200 E HA 0.521 4.874 4.350 0.005 0.000 0.257 200 E C 0.747 177.418 176.600 0.119 0.000 1.150 200 E CA 0.869 57.346 56.400 0.128 0.000 0.942 200 E CB 0.671 30.407 29.700 0.060 0.000 0.979 200 E HN 2.381 nan 8.360 nan 0.000 0.447 201 G N 1.741 110.590 108.800 0.081 0.000 2.484 201 G HA2 -0.112 3.851 3.960 0.005 0.000 0.685 201 G HA3 -0.112 3.851 3.960 0.005 0.000 0.685 201 G C -1.139 173.786 174.900 0.041 0.000 1.294 201 G CA -0.820 44.313 45.100 0.055 0.000 0.879 201 G HN 0.455 nan 8.290 nan 0.000 0.646 202 E N -0.227 119.973 120.200 -0.000 0.000 2.383 202 E HA 0.580 4.934 4.350 0.005 0.000 0.264 202 E C 0.418 176.990 176.600 -0.047 0.000 1.050 202 E CA 0.486 56.857 56.400 -0.048 0.000 0.896 202 E CB 1.752 31.409 29.700 -0.072 0.000 0.982 202 E HN 0.821 nan 8.360 nan 0.000 0.424 203 T N 0.569 115.057 114.554 -0.109 0.000 2.802 203 T HA 0.226 4.579 4.350 0.005 0.000 0.311 203 T C -0.566 174.005 174.700 -0.215 0.000 1.405 203 T CA -0.604 61.447 62.100 -0.081 0.000 1.016 203 T CB 0.882 69.818 68.868 0.114 0.000 1.352 203 T HN 0.461 nan 8.240 nan 0.000 0.498 204 H N 0.686 119.826 119.070 0.116 0.000 2.592 204 H HA 0.506 5.067 4.556 0.008 0.000 0.279 204 H C 0.985 176.308 175.328 -0.007 0.000 1.089 204 H CA 0.229 56.316 56.048 0.066 0.000 1.150 204 H CB 0.169 29.986 29.762 0.091 0.000 1.575 204 H HN 0.698 nan 8.280 nan 0.000 0.547 205 A N 1.106 123.907 122.820 -0.031 0.000 2.425 205 A HA 0.080 4.403 4.320 0.005 0.000 0.242 205 A C 1.333 178.854 177.584 -0.106 0.000 1.077 205 A CA -0.180 51.675 52.037 -0.304 0.000 0.781 205 A CB 0.730 19.395 19.000 -0.558 0.000 1.020 205 A HN 0.299 nan 8.150 nan 0.000 0.494 206 K N -0.042 120.303 120.400 -0.092 0.000 2.155 206 K HA 0.037 4.360 4.320 0.005 0.000 0.203 206 K C -0.371 176.309 176.600 0.134 0.000 1.052 206 K CA 0.956 57.257 56.287 0.024 0.000 0.948 206 K CB 0.050 32.563 32.500 0.022 0.000 0.728 206 K HN 0.591 nan 8.250 nan 0.000 0.448 207 F N 0.371 120.267 119.950 -0.090 0.000 2.563 207 F HA 0.341 4.871 4.527 0.005 0.000 0.316 207 F C -0.771 175.020 175.800 -0.016 0.000 1.076 207 F CA -1.255 56.720 58.000 -0.041 0.000 0.921 207 F CB 1.753 40.724 39.000 -0.050 0.000 1.209 207 F HN -0.094 nan 8.300 nan 0.000 0.462 208 H N 4.564 123.235 119.070 -0.665 0.000 2.759 208 H HA 0.668 5.227 4.556 0.005 0.000 0.354 208 H C -1.747 173.257 175.328 -0.540 0.000 1.074 208 H CA -0.493 55.294 56.048 -0.434 0.000 1.226 208 H CB 1.700 31.293 29.762 -0.283 0.000 1.648 208 H HN 0.612 nan 8.280 nan 0.000 0.529 209 V N 1.668 121.321 119.914 -0.435 0.000 2.960 209 V HA 0.739 4.863 4.120 0.005 0.000 0.315 209 V C 0.920 176.921 176.094 -0.154 0.000 1.087 209 V CA -0.166 62.011 62.300 -0.204 0.000 0.982 209 V CB 1.121 32.879 31.823 -0.109 0.000 1.039 209 V HN 0.818 nan 8.190 nan 0.000 0.437 210 A N 1.969 124.770 122.820 -0.033 0.000 1.872 210 A HA 0.214 4.537 4.320 0.005 0.000 0.214 210 A C 0.787 178.358 177.584 -0.023 0.000 1.187 210 A CA 1.969 54.011 52.037 0.008 0.000 0.614 210 A CB -0.717 18.279 19.000 -0.007 0.000 0.826 210 A HN 1.252 nan 8.150 nan 0.000 0.442 211 D N -4.865 115.501 120.400 -0.056 0.000 2.825 211 D HA 0.248 4.891 4.640 0.005 0.000 0.327 211 D C 0.533 176.804 176.300 -0.048 0.000 1.277 211 D CA -0.040 53.941 54.000 -0.032 0.000 0.950 211 D CB -0.391 40.378 40.800 -0.051 0.000 1.438 211 D HN 0.203 nan 8.370 nan 0.000 0.526 212 Y N -0.409 119.860 120.300 -0.051 0.000 2.352 212 Y HA 0.121 4.674 4.550 0.005 0.000 0.292 212 Y C 1.827 177.702 175.900 -0.043 0.000 1.136 212 Y CA 0.793 58.858 58.100 -0.059 0.000 1.227 212 Y CB -0.683 37.722 38.460 -0.092 0.000 0.991 212 Y HN 0.272 nan 8.280 nan 0.000 0.545 213 I N 0.675 120.695 120.570 -0.916 0.000 2.179 213 I HA -0.193 3.980 4.170 0.005 0.000 0.242 213 I C 1.843 177.808 176.117 -0.253 0.000 1.088 213 I CA 1.212 62.132 61.300 -0.634 0.000 1.357 213 I CB -0.396 37.237 38.000 -0.612 0.000 1.051 213 I HN 0.351 nan 8.210 nan 0.000 0.409 217 K N 1.391 121.799 120.400 0.012 0.000 2.097 217 K HA 0.018 4.342 4.320 0.005 0.000 0.206 217 K C 1.798 178.442 176.600 0.074 0.000 1.049 217 K CA 1.227 57.532 56.287 0.031 0.000 0.933 217 K CB 0.161 32.661 32.500 -0.000 0.000 0.717 217 K HN 0.000 nan 8.250 nan 0.000 0.442 218 I N 1.518 122.130 120.570 0.072 0.000 2.252 218 I HA -0.249 3.924 4.170 0.005 0.000 0.245 218 I C 2.146 178.321 176.117 0.097 0.000 1.102 218 I CA 1.284 62.643 61.300 0.097 0.000 1.385 218 I CB -0.824 37.237 38.000 0.101 0.000 1.064 218 I HN 0.255 nan 8.210 nan 0.000 0.414 219 L N 0.336 121.589 121.223 0.049 0.000 2.093 219 L HA -0.215 4.128 4.340 0.005 0.000 0.208 219 L C 2.604 179.495 176.870 0.035 0.000 1.085 219 L CA 1.219 56.064 54.840 0.008 0.000 0.755 219 L CB -0.667 41.392 42.059 -0.000 0.000 0.904 219 L HN 0.252 nan 8.230 nan 0.000 0.435 220 K N 0.271 120.712 120.400 0.068 0.000 2.063 220 K HA -0.254 4.070 4.320 0.005 0.000 0.208 220 K C 2.249 178.914 176.600 0.109 0.000 1.048 220 K CA 1.717 58.050 56.287 0.078 0.000 0.928 220 K CB -0.218 32.332 32.500 0.082 0.000 0.713 220 K HN 0.090 nan 8.250 nan 0.000 0.442 221 F N 1.887 121.831 119.950 -0.009 0.000 2.113 221 F HA -0.103 4.427 4.527 0.005 0.000 0.297 221 F C 1.883 177.680 175.800 -0.006 0.000 1.103 221 F CA 1.266 59.261 58.000 -0.008 0.000 1.248 221 F CB -0.173 38.817 39.000 -0.016 0.000 0.999 221 F HN -0.030 nan 8.300 nan 0.000 0.475 222 I N -0.151 120.422 120.570 0.004 0.000 2.264 222 I HA -0.241 3.932 4.170 0.005 0.000 0.248 222 I C 1.395 177.487 176.117 -0.041 0.000 1.111 222 I CA 0.888 62.139 61.300 -0.081 0.000 1.382 222 I CB -0.724 37.198 38.000 -0.131 0.000 1.060 222 I HN 0.163 nan 8.210 nan 0.000 0.418 226 G N 0.400 109.170 108.800 -0.050 0.000 2.408 226 G HA2 -0.111 3.852 3.960 0.005 0.000 0.217 226 G HA3 -0.111 3.852 3.960 0.005 0.000 0.217 226 G C 1.333 176.196 174.900 -0.061 0.000 1.150 226 G CA 1.267 46.340 45.100 -0.044 0.000 0.776 226 G HN 0.102 nan 8.290 nan 0.000 0.542 227 V N 0.470 120.350 119.914 -0.056 0.000 2.407 227 V HA -0.191 3.932 4.120 0.005 0.000 0.248 227 V C 2.913 178.976 176.094 -0.051 0.000 1.055 227 V CA 1.780 64.050 62.300 -0.050 0.000 1.049 227 V CB -0.325 31.471 31.823 -0.044 0.000 0.662 227 V HN 0.315 nan 8.190 nan 0.000 0.455 228 Q N -0.168 119.595 119.800 -0.062 0.000 2.096 228 Q HA -0.117 4.226 4.340 0.005 0.000 0.197 228 Q C 2.294 178.266 176.000 -0.048 0.000 0.964 228 Q CA 0.980 56.751 55.803 -0.052 0.000 0.838 228 Q CB -0.307 28.395 28.738 -0.061 0.000 0.906 228 Q HN 0.466 nan 8.270 nan 0.000 0.444 229 K N 1.967 122.334 120.400 -0.055 0.000 2.218 229 K HA -0.147 4.176 4.320 0.005 0.000 0.205 229 K C 0.792 177.362 176.600 -0.049 0.000 1.046 229 K CA 1.063 57.320 56.287 -0.050 0.000 0.933 229 K CB -0.027 32.440 32.500 -0.056 0.000 0.728 229 K HN 0.231 nan 8.250 nan 0.000 0.454 230 K N 0.000 120.369 120.400 -0.052 0.000 2.780 230 K HA 0.000 4.323 4.320 0.005 0.000 0.191 230 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 230 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543