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 2uwd_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.621 176.600 0.035 0.000 1.382 16 E CA 0.000 56.416 56.400 0.026 0.000 0.976 16 E CB 0.000 29.709 29.700 0.015 0.000 0.812 17 V N 2.926 122.845 119.914 0.007 0.000 2.357 17 V HA 0.581 4.701 4.120 -0.001 0.000 0.284 17 V C -0.536 175.528 176.094 -0.050 0.000 1.018 17 V CA -0.650 61.651 62.300 0.001 0.000 0.841 17 V CB 1.010 32.825 31.823 -0.012 0.000 0.991 17 V HN 0.486 nan 8.190 nan 0.000 0.437 18 E N 2.443 122.618 120.200 -0.043 0.000 2.216 18 E HA 0.545 4.894 4.350 -0.001 0.000 0.279 18 E C -0.606 175.809 176.600 -0.308 0.000 0.997 18 E CA -0.472 55.804 56.400 -0.207 0.000 0.817 18 E CB 1.754 31.341 29.700 -0.188 0.000 1.096 18 E HN 0.643 nan 8.360 nan 0.000 0.393 19 T N 2.943 117.182 114.554 -0.525 0.000 2.807 19 T HA 0.501 4.851 4.350 -0.001 0.000 0.279 19 T C -0.893 173.312 174.700 -0.826 0.000 0.993 19 T CA -0.543 61.255 62.100 -0.504 0.000 0.970 19 T CB 0.327 69.004 68.868 -0.318 0.000 0.950 19 T HN 0.205 nan 8.240 nan 0.000 0.441 20 F N 1.123 120.636 119.950 -0.728 0.000 2.563 20 F HA 0.694 5.221 4.527 -0.001 0.000 0.316 20 F C 0.391 175.720 175.800 -0.785 0.000 1.076 20 F CA -1.281 56.214 58.000 -0.843 0.000 0.921 20 F CB 1.432 39.563 39.000 -1.449 0.000 1.209 20 F HN 0.614 nan 8.300 nan 0.000 0.462 21 A N 2.211 124.897 122.820 -0.223 0.000 2.328 21 A HA 0.600 4.919 4.320 -0.001 0.000 0.284 21 A C -0.821 176.815 177.584 0.088 0.000 1.160 21 A CA -0.399 51.587 52.037 -0.085 0.000 0.818 21 A CB -0.123 18.881 19.000 0.006 0.000 1.087 21 A HN 0.524 nan 8.150 nan 0.000 0.504 22 F N 1.081 121.206 119.950 0.293 0.000 2.563 22 F HA 0.091 4.617 4.527 -0.001 0.000 0.363 22 F C 1.399 177.310 175.800 0.185 0.000 1.123 22 F CA 0.851 59.054 58.000 0.338 0.000 1.307 22 F CB 0.426 39.573 39.000 0.246 0.000 1.115 22 F HN 0.623 nan 8.300 nan 0.000 0.592 23 Q N 1.770 121.794 119.800 0.373 0.000 2.349 23 Q HA 0.129 4.469 4.340 -0.001 0.000 0.287 23 Q C 1.285 177.378 176.000 0.153 0.000 1.044 23 Q CA 0.315 56.242 55.803 0.206 0.000 0.918 23 Q CB 0.623 29.453 28.738 0.154 0.000 1.242 23 Q HN 0.839 nan 8.270 nan 0.000 0.405 24 A N 3.151 126.029 122.820 0.097 0.000 1.927 24 A HA -0.324 3.995 4.320 -0.001 0.000 0.220 24 A C 1.670 179.262 177.584 0.013 0.000 1.185 24 A CA 2.215 54.284 52.037 0.054 0.000 0.639 24 A CB -0.404 18.617 19.000 0.035 0.000 0.820 24 A HN 0.849 nan 8.150 nan 0.000 0.451 25 E N -0.441 119.761 120.200 0.002 0.000 2.077 25 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 25 E C 1.732 178.276 176.600 -0.095 0.000 0.989 25 E CA 1.214 57.591 56.400 -0.038 0.000 0.800 25 E CB -0.372 29.311 29.700 -0.028 0.000 0.746 25 E HN 0.627 nan 8.360 nan 0.000 0.452 26 I N 0.925 121.434 120.570 -0.102 0.000 2.226 26 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 26 I C 2.184 178.097 176.117 -0.340 0.000 1.100 26 I CA 1.321 62.458 61.300 -0.271 0.000 1.374 26 I CB -0.762 37.115 38.000 -0.205 0.000 1.057 26 I HN 0.073 nan 8.210 nan 0.000 0.413 27 A N -0.327 122.393 122.820 -0.167 0.000 1.908 27 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 27 A C 2.277 179.767 177.584 -0.156 0.000 1.181 27 A CA 1.789 53.729 52.037 -0.162 0.000 0.627 27 A CB -0.689 18.327 19.000 0.027 0.000 0.818 27 A HN 0.513 nan 8.150 nan 0.000 0.445 28 Q N -1.142 118.590 119.800 -0.113 0.000 2.079 28 Q HA -0.127 4.212 4.340 -0.001 0.000 0.200 28 Q C 2.089 178.016 176.000 -0.121 0.000 0.974 28 Q CA 1.366 57.111 55.803 -0.097 0.000 0.840 28 Q CB -0.360 28.332 28.738 -0.076 0.000 0.898 28 Q HN 0.588 nan 8.270 nan 0.000 0.430 29 L N 0.419 121.549 121.223 -0.156 0.000 2.013 29 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 29 L C 2.060 178.843 176.870 -0.144 0.000 1.073 29 L CA 1.906 56.660 54.840 -0.145 0.000 0.753 29 L CB -0.318 41.611 42.059 -0.216 0.000 0.890 29 L HN 0.263 nan 8.230 nan 0.000 0.432 30 M N -1.639 117.813 119.600 -0.247 0.000 2.132 30 M HA -0.183 4.296 4.480 -0.001 0.000 0.263 30 M C 2.301 178.515 176.300 -0.144 0.000 1.065 30 M CA 1.806 56.960 55.300 -0.243 0.000 1.122 30 M CB -0.392 31.931 32.600 -0.461 0.000 1.365 30 M HN 0.225 nan 8.290 nan 0.000 0.411 31 S N 1.063 116.688 115.700 -0.126 0.000 2.370 31 S HA -0.148 4.322 4.470 -0.001 0.000 0.226 31 S C 1.817 176.393 174.600 -0.040 0.000 1.033 31 S CA 1.260 59.420 58.200 -0.066 0.000 1.011 31 S CB -0.467 62.700 63.200 -0.055 0.000 0.852 31 S HN 0.446 nan 8.310 nan 0.000 0.457 32 L N 1.233 122.425 121.223 -0.052 0.000 2.012 32 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 32 L C 2.034 178.897 176.870 -0.012 0.000 1.073 32 L CA 1.553 56.368 54.840 -0.042 0.000 0.748 32 L CB -0.324 41.688 42.059 -0.077 0.000 0.891 32 L HN 0.282 nan 8.230 nan 0.000 0.431 33 I N -0.177 120.396 120.570 0.005 0.000 2.264 33 I HA -0.352 3.817 4.170 -0.001 0.000 0.248 33 I C 2.332 178.481 176.117 0.053 0.000 1.111 33 I CA 1.635 62.959 61.300 0.040 0.000 1.382 33 I CB -0.206 37.839 38.000 0.074 0.000 1.060 33 I HN 0.295 nan 8.210 nan 0.000 0.418 34 I N 0.431 121.025 120.570 0.041 0.000 2.286 34 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 34 I C 1.820 177.972 176.117 0.059 0.000 1.104 34 I CA 1.232 62.566 61.300 0.057 0.000 1.397 34 I CB -0.250 37.775 38.000 0.042 0.000 1.072 34 I HN 0.275 nan 8.210 nan 0.000 0.417 35 N N -0.432 118.295 118.700 0.046 0.000 2.325 35 N HA 0.055 4.794 4.740 -0.001 0.000 0.182 35 N C 0.299 175.859 175.510 0.084 0.000 1.088 35 N CA 0.317 53.402 53.050 0.058 0.000 0.879 35 N CB 0.245 38.754 38.487 0.037 0.000 0.983 35 N HN 0.177 nan 8.380 nan 0.000 0.471 36 T N 1.567 116.169 114.554 0.079 0.000 2.884 36 T HA 0.099 4.448 4.350 -0.001 0.000 0.298 36 T C -0.150 174.659 174.700 0.182 0.000 0.998 36 T CA -0.342 61.825 62.100 0.110 0.000 1.124 36 T CB 0.513 69.415 68.868 0.057 0.000 0.931 36 T HN 0.000 nan 8.240 nan 0.000 0.531 37 F N 4.934 124.939 119.950 0.092 0.000 2.502 37 F HA 0.378 4.904 4.527 -0.001 0.000 0.371 37 F C -0.583 175.335 175.800 0.196 0.000 1.083 37 F CA -0.607 57.459 58.000 0.110 0.000 1.174 37 F CB -0.036 39.006 39.000 0.070 0.000 1.096 37 F HN 0.551 nan 8.300 nan 0.000 0.545 38 Y N 4.776 124.728 120.300 -0.580 0.000 2.274 38 Y HA 0.201 4.751 4.550 -0.001 0.000 0.323 38 Y C 0.054 175.709 175.900 -0.408 0.000 1.171 38 Y CA -0.640 57.233 58.100 -0.379 0.000 1.163 38 Y CB 1.063 39.452 38.460 -0.119 0.000 1.183 38 Y HN 0.510 nan 8.280 nan 0.000 0.424 39 S N 2.916 118.098 115.700 -0.862 0.000 2.436 39 S HA -0.092 4.377 4.470 -0.001 0.000 0.228 39 S C 1.002 175.326 174.600 -0.460 0.000 1.014 39 S CA 0.708 58.563 58.200 -0.575 0.000 0.950 39 S CB -0.144 62.821 63.200 -0.390 0.000 0.784 39 S HN 0.741 nan 8.310 nan 0.000 0.504 40 N N 1.488 119.706 118.700 -0.802 0.000 3.259 40 N HA 0.078 4.817 4.740 -0.001 0.000 0.308 40 N C 0.669 176.117 175.510 -0.102 0.000 1.334 40 N CA -0.080 52.715 53.050 -0.423 0.000 1.202 40 N CB 0.024 38.262 38.487 -0.415 0.000 1.485 40 N HN 0.287 nan 8.380 nan 0.000 0.549 41 K N 0.398 120.801 120.400 0.004 0.000 2.280 41 K HA -0.170 4.150 4.320 -0.001 0.000 0.202 41 K C 1.685 178.393 176.600 0.179 0.000 1.047 41 K CA 1.063 57.435 56.287 0.142 0.000 0.942 41 K CB 0.122 32.689 32.500 0.112 0.000 0.739 41 K HN 0.580 nan 8.250 nan 0.000 0.457 42 E N 1.564 121.867 120.200 0.172 0.000 2.265 42 E HA -0.205 4.144 4.350 -0.001 0.000 0.196 42 E C 1.764 178.280 176.600 -0.139 0.000 0.996 42 E CA 1.149 57.614 56.400 0.108 0.000 0.832 42 E CB -0.656 29.194 29.700 0.250 0.000 0.756 42 E HN 0.449 nan 8.360 nan 0.000 0.491 43 I N 0.245 120.755 120.570 -0.100 0.000 2.700 43 I HA -0.159 4.010 4.170 -0.001 0.000 0.261 43 I C 2.315 178.290 176.117 -0.237 0.000 1.219 43 I CA 0.920 62.071 61.300 -0.248 0.000 1.463 43 I CB -1.055 36.863 38.000 -0.137 0.000 1.092 43 I HN 0.182 nan 8.210 nan 0.000 0.452 44 F N 0.993 120.837 119.950 -0.177 0.000 2.154 44 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 44 F C 1.953 177.648 175.800 -0.176 0.000 1.087 44 F CA 1.571 59.456 58.000 -0.192 0.000 1.274 44 F CB -1.133 37.718 39.000 -0.249 0.000 1.009 44 F HN 0.194 nan 8.300 nan 0.000 0.485 45 L N 1.256 121.559 121.223 -1.534 0.000 2.072 45 L HA -0.035 4.304 4.340 -0.001 0.000 0.205 45 L C 2.823 179.415 176.870 -0.463 0.000 1.079 45 L CA 1.851 56.015 54.840 -1.126 0.000 0.752 45 L CB -0.991 40.392 42.059 -1.127 0.000 0.906 45 L HN 0.331 nan 8.230 nan 0.000 0.436 46 R N -0.632 119.644 120.500 -0.372 0.000 2.091 46 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 46 R C 1.967 178.176 176.300 -0.151 0.000 1.136 46 R CA 1.643 57.623 56.100 -0.199 0.000 0.959 46 R CB -0.240 29.941 30.300 -0.198 0.000 0.856 46 R HN 0.369 nan 8.270 nan 0.000 0.437 47 E N 0.907 121.009 120.200 -0.163 0.000 2.077 47 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 47 E C 2.139 178.698 176.600 -0.068 0.000 0.989 47 E CA 1.209 57.550 56.400 -0.099 0.000 0.800 47 E CB -0.249 29.402 29.700 -0.081 0.000 0.746 47 E HN 0.450 nan 8.360 nan 0.000 0.452 48 L N 0.183 121.361 121.223 -0.076 0.000 2.131 48 L HA -0.033 4.306 4.340 -0.001 0.000 0.206 48 L C 2.539 179.382 176.870 -0.045 0.000 1.087 48 L CA 0.519 55.340 54.840 -0.031 0.000 0.767 48 L CB -0.332 41.727 42.059 0.001 0.000 0.917 48 L HN 0.053 nan 8.230 nan 0.000 0.441 49 I N -0.550 119.978 120.570 -0.070 0.000 2.264 49 I HA -0.333 3.837 4.170 -0.001 0.000 0.248 49 I C 2.865 178.966 176.117 -0.026 0.000 1.111 49 I CA 1.500 62.772 61.300 -0.047 0.000 1.382 49 I CB -0.279 37.691 38.000 -0.050 0.000 1.060 49 I HN 0.266 nan 8.210 nan 0.000 0.418 50 S N 1.182 116.863 115.700 -0.032 0.000 2.356 50 S HA -0.196 4.274 4.470 -0.001 0.000 0.223 50 S C 1.858 176.443 174.600 -0.025 0.000 1.032 50 S CA 1.818 60.007 58.200 -0.018 0.000 1.005 50 S CB -0.283 62.900 63.200 -0.029 0.000 0.867 50 S HN 0.395 nan 8.310 nan 0.000 0.449 51 N N 1.457 120.134 118.700 -0.038 0.000 2.104 51 N HA -0.031 4.708 4.740 -0.001 0.000 0.190 51 N C 1.978 177.448 175.510 -0.066 0.000 1.024 51 N CA 1.604 54.623 53.050 -0.052 0.000 0.853 51 N CB -0.894 37.563 38.487 -0.051 0.000 1.008 51 N HN 0.385 nan 8.380 nan 0.000 0.424 52 S N -0.132 115.529 115.700 -0.065 0.000 2.356 52 S HA -0.141 4.329 4.470 -0.001 0.000 0.223 52 S C 2.087 176.610 174.600 -0.129 0.000 1.032 52 S CA 1.306 59.451 58.200 -0.092 0.000 1.005 52 S CB -0.512 62.644 63.200 -0.073 0.000 0.867 52 S HN 0.432 nan 8.310 nan 0.000 0.449 53 S N 1.420 117.079 115.700 -0.068 0.000 2.370 53 S HA -0.185 4.284 4.470 -0.001 0.000 0.226 53 S C 1.481 176.073 174.600 -0.014 0.000 1.033 53 S CA 1.592 59.783 58.200 -0.015 0.000 1.011 53 S CB -0.636 62.643 63.200 0.132 0.000 0.852 53 S HN 0.402 nan 8.310 nan 0.000 0.457 54 D N 1.469 121.858 120.400 -0.019 0.000 2.123 54 D HA -0.039 4.601 4.640 -0.001 0.000 0.196 54 D C 2.193 178.462 176.300 -0.051 0.000 0.992 54 D CA 1.396 55.382 54.000 -0.023 0.000 0.833 54 D CB -0.703 40.077 40.800 -0.034 0.000 0.954 54 D HN 0.525 nan 8.370 nan 0.000 0.455 55 A N 0.282 123.050 122.820 -0.086 0.000 1.969 55 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 55 A C 2.353 179.856 177.584 -0.135 0.000 1.169 55 A CA 0.699 52.678 52.037 -0.097 0.000 0.635 55 A CB -0.586 18.352 19.000 -0.105 0.000 0.810 55 A HN 0.185 nan 8.150 nan 0.000 0.445 56 L N -0.610 120.471 121.223 -0.237 0.000 2.072 56 L HA -0.147 4.192 4.340 -0.001 0.000 0.205 56 L C 2.063 178.839 176.870 -0.158 0.000 1.079 56 L CA 1.211 55.807 54.840 -0.406 0.000 0.752 56 L CB -0.570 40.824 42.059 -1.107 0.000 0.906 56 L HN 0.248 nan 8.230 nan 0.000 0.436 57 D N 0.428 120.833 120.400 0.008 0.000 2.116 57 D HA -0.209 4.430 4.640 -0.001 0.000 0.193 57 D C 2.177 178.536 176.300 0.099 0.000 0.998 57 D CA 1.360 55.446 54.000 0.142 0.000 0.836 57 D CB -0.072 40.793 40.800 0.110 0.000 0.951 57 D HN 0.267 nan 8.370 nan 0.000 0.449 58 K N -0.177 120.247 120.400 0.040 0.000 2.025 58 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 58 K C 2.166 178.808 176.600 0.070 0.000 1.049 58 K CA 0.465 56.788 56.287 0.060 0.000 0.933 58 K CB -0.162 32.351 32.500 0.021 0.000 0.714 58 K HN 0.055 nan 8.250 nan 0.000 0.438 59 I N 1.583 122.154 120.570 0.003 0.000 2.286 59 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 59 I C 2.373 178.498 176.117 0.014 0.000 1.115 59 I CA 1.271 62.558 61.300 -0.022 0.000 1.392 59 I CB -0.182 37.768 38.000 -0.083 0.000 1.065 59 I HN 0.052 nan 8.210 nan 0.000 0.418 60 R N -0.862 119.670 120.500 0.053 0.000 2.080 60 R HA -0.284 4.056 4.340 -0.001 0.000 0.236 60 R C 2.505 178.862 176.300 0.094 0.000 1.137 60 R CA 2.204 58.357 56.100 0.087 0.000 0.943 60 R CB -0.810 29.585 30.300 0.158 0.000 0.846 60 R HN 0.424 nan 8.270 nan 0.000 0.431 61 Y N 1.736 122.047 120.300 0.019 0.000 2.114 61 Y HA -0.256 4.294 4.550 -0.002 0.000 0.282 61 Y C 2.006 177.908 175.900 0.003 0.000 1.165 61 Y CA 2.227 60.334 58.100 0.012 0.000 1.148 61 Y CB -0.176 38.291 38.460 0.012 0.000 0.972 61 Y HN 0.236 nan 8.280 nan 0.000 0.504 62 E N -0.691 119.516 120.200 0.012 0.000 2.085 62 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 62 E C 2.302 178.836 176.600 -0.110 0.000 0.994 62 E CA 1.672 58.033 56.400 -0.065 0.000 0.801 62 E CB -0.337 29.364 29.700 0.002 0.000 0.743 62 E HN 0.582 nan 8.360 nan 0.000 0.453 63 S N 0.773 116.429 115.700 -0.073 0.000 2.474 63 S HA -0.066 4.403 4.470 -0.001 0.000 0.235 63 S C 2.001 176.549 174.600 -0.087 0.000 0.997 63 S CA 0.437 58.597 58.200 -0.066 0.000 0.949 63 S CB -0.370 62.807 63.200 -0.039 0.000 0.766 63 S HN 0.175 nan 8.310 nan 0.000 0.517 64 L N 1.654 122.794 121.223 -0.138 0.000 2.131 64 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 64 L C 2.856 179.640 176.870 -0.144 0.000 1.092 64 L CA 1.591 56.342 54.840 -0.147 0.000 0.759 64 L CB -0.877 41.054 42.059 -0.213 0.000 0.903 64 L HN 0.641 nan 8.230 nan 0.000 0.435 65 T N -6.061 108.392 114.554 -0.168 0.000 2.990 65 T HA 0.060 4.410 4.350 -0.001 0.000 0.250 65 T C 0.348 175.000 174.700 -0.081 0.000 1.041 65 T CA -0.192 61.834 62.100 -0.123 0.000 1.010 65 T CB 0.336 69.118 68.868 -0.143 0.000 1.003 65 T HN 0.004 nan 8.240 nan 0.000 0.499 66 D N 1.957 122.311 120.400 -0.077 0.000 2.330 66 D HA 0.325 4.964 4.640 -0.001 0.000 0.249 66 D C -2.171 174.101 176.300 -0.047 0.000 1.306 66 D CA -2.304 51.665 54.000 -0.052 0.000 0.956 66 D CB 2.098 42.872 40.800 -0.042 0.000 1.261 66 D HN -0.083 nan 8.370 nan 0.000 0.544 67 P HA -0.116 nan 4.420 nan 0.000 0.225 67 P C 1.216 178.498 177.300 -0.030 0.000 1.148 67 P CA 0.637 63.716 63.100 -0.034 0.000 0.779 67 P CB 0.142 31.825 31.700 -0.028 0.000 0.780 68 S N -0.388 115.296 115.700 -0.028 0.000 2.474 68 S HA -0.079 4.390 4.470 -0.001 0.000 0.235 68 S C 1.783 176.365 174.600 -0.031 0.000 0.997 68 S CA 0.592 58.777 58.200 -0.025 0.000 0.949 68 S CB -0.781 62.407 63.200 -0.019 0.000 0.766 68 S HN -0.004 nan 8.310 nan 0.000 0.517 69 K N 1.389 121.766 120.400 -0.037 0.000 2.360 69 K HA 0.115 4.435 4.320 -0.001 0.000 0.201 69 K C 1.461 178.027 176.600 -0.057 0.000 1.046 69 K CA 0.693 56.949 56.287 -0.051 0.000 0.940 69 K CB -0.582 31.886 32.500 -0.055 0.000 0.748 69 K HN 0.504 nan 8.250 nan 0.000 0.465 70 L N 0.653 121.848 121.223 -0.045 0.000 2.628 70 L HA 0.016 4.356 4.340 -0.001 0.000 0.229 70 L C 0.877 177.725 176.870 -0.037 0.000 1.137 70 L CA -0.122 54.692 54.840 -0.045 0.000 0.909 70 L CB -0.004 42.034 42.059 -0.036 0.000 1.137 70 L HN -0.070 nan 8.230 nan 0.000 0.470 71 D N 0.225 120.605 120.400 -0.033 0.000 2.182 71 D HA -0.157 4.482 4.640 -0.001 0.000 0.201 71 D C 2.156 178.440 176.300 -0.026 0.000 0.986 71 D CA 1.594 55.579 54.000 -0.025 0.000 0.847 71 D CB 0.073 40.861 40.800 -0.020 0.000 0.942 71 D HN 0.317 nan 8.370 nan 0.000 0.467 72 S N -0.725 114.954 115.700 -0.036 0.000 2.607 72 S HA 0.325 4.794 4.470 -0.001 0.000 0.224 72 S C 0.988 175.562 174.600 -0.043 0.000 0.969 72 S CA 0.209 58.386 58.200 -0.038 0.000 0.927 72 S CB 0.241 63.411 63.200 -0.049 0.000 0.772 72 S HN 0.270 nan 8.310 nan 0.000 0.533 73 G N 0.813 109.587 108.800 -0.044 0.000 2.414 73 G HA2 0.088 4.047 3.960 -0.001 0.000 0.213 73 G HA3 0.088 4.047 3.960 -0.001 0.000 0.213 73 G C -0.073 174.791 174.900 -0.060 0.000 1.444 73 G CA -0.761 44.309 45.100 -0.051 0.000 1.076 73 G HN 0.058 nan 8.290 nan 0.000 0.638 74 K N 0.406 120.781 120.400 -0.041 0.000 2.167 74 K HA 0.009 4.328 4.320 -0.001 0.000 0.203 74 K C 0.804 177.379 176.600 -0.041 0.000 1.052 74 K CA 0.711 56.978 56.287 -0.033 0.000 0.956 74 K CB 0.297 32.790 32.500 -0.013 0.000 0.735 74 K HN 0.742 nan 8.250 nan 0.000 0.451 75 E N 2.009 122.174 120.200 -0.058 0.000 2.366 75 E HA 0.110 4.459 4.350 -0.001 0.000 0.266 75 E C -0.545 175.935 176.600 -0.200 0.000 1.015 75 E CA 0.051 56.410 56.400 -0.069 0.000 0.906 75 E CB 0.568 30.255 29.700 -0.020 0.000 0.979 75 E HN 0.089 nan 8.360 nan 0.000 0.443 76 L N 5.511 126.686 121.223 -0.079 0.000 2.277 76 L HA 0.426 4.765 4.340 -0.001 0.000 0.284 76 L C 0.123 177.013 176.870 0.033 0.000 1.028 76 L CA -0.503 54.281 54.840 -0.093 0.000 0.835 76 L CB -0.013 42.084 42.059 0.065 0.000 1.215 76 L HN 0.692 nan 8.230 nan 0.000 0.425 77 H N 2.505 121.576 119.070 0.002 0.000 2.981 77 H HA 0.638 5.193 4.556 -0.001 0.000 0.327 77 H C -1.581 173.741 175.328 -0.010 0.000 1.342 77 H CA -1.124 54.954 56.048 0.049 0.000 1.123 77 H CB 2.055 31.863 29.762 0.077 0.000 1.851 77 H HN 0.341 nan 8.280 nan 0.000 0.531 78 I N 1.701 122.432 120.570 0.267 0.000 2.466 78 I HA 0.251 4.421 4.170 -0.001 0.000 0.289 78 I C -0.883 175.257 176.117 0.039 0.000 1.026 78 I CA -0.457 60.917 61.300 0.123 0.000 1.078 78 I CB 1.886 39.921 38.000 0.059 0.000 1.249 78 I HN 0.491 nan 8.210 nan 0.000 0.429 79 N N 6.745 125.425 118.700 -0.034 0.000 2.362 79 N HA 0.672 5.411 4.740 -0.001 0.000 0.298 79 N C -1.347 174.025 175.510 -0.231 0.000 1.048 79 N CA -0.774 52.171 53.050 -0.175 0.000 0.858 79 N CB 2.051 40.311 38.487 -0.380 0.000 1.218 79 N HN 0.353 nan 8.380 nan 0.000 0.488 80 L N 3.090 124.180 121.223 -0.222 0.000 2.319 80 L HA 0.557 4.897 4.340 -0.001 0.000 0.281 80 L C -0.785 175.934 176.870 -0.251 0.000 1.005 80 L CA -0.582 54.155 54.840 -0.171 0.000 0.828 80 L CB 1.073 43.102 42.059 -0.049 0.000 1.227 80 L HN 0.448 nan 8.230 nan 0.000 0.415 81 I N 5.131 125.542 120.570 -0.265 0.000 2.437 81 I HA 0.335 4.505 4.170 -0.001 0.000 0.279 81 I C -2.351 173.722 176.117 -0.074 0.000 1.028 81 I CA -1.766 59.387 61.300 -0.244 0.000 1.142 81 I CB 1.694 39.458 38.000 -0.393 0.000 1.266 81 I HN 0.319 nan 8.210 nan 0.000 0.461 82 P HA 0.217 nan 4.420 nan 0.000 0.288 82 P C -1.019 176.297 177.300 0.027 0.000 1.267 82 P CA -0.512 62.602 63.100 0.023 0.000 0.815 82 P CB 1.264 32.993 31.700 0.050 0.000 0.989 83 N N 2.488 121.197 118.700 0.017 0.000 2.577 83 N HA 0.118 4.857 4.740 -0.001 0.000 0.275 83 N C 0.564 176.087 175.510 0.022 0.000 1.091 83 N CA -0.334 52.729 53.050 0.021 0.000 0.843 83 N CB 1.107 39.602 38.487 0.013 0.000 1.295 83 N HN 0.173 nan 8.380 nan 0.000 0.530 84 K N 1.714 122.130 120.400 0.026 0.000 2.097 84 K HA -0.102 4.218 4.320 -0.001 0.000 0.205 84 K C 1.035 177.650 176.600 0.025 0.000 1.050 84 K CA 1.299 57.600 56.287 0.024 0.000 0.938 84 K CB 0.360 32.874 32.500 0.022 0.000 0.718 84 K HN 0.443 nan 8.250 nan 0.000 0.442 85 Q N 0.788 120.604 119.800 0.026 0.000 2.119 85 Q HA -0.122 4.218 4.340 -0.001 0.000 0.201 85 Q C 1.135 177.154 176.000 0.033 0.000 0.972 85 Q CA 1.377 57.196 55.803 0.027 0.000 0.847 85 Q CB 0.106 28.860 28.738 0.027 0.000 0.903 85 Q HN 0.204 nan 8.270 nan 0.000 0.433 86 D N -0.807 119.613 120.400 0.034 0.000 2.350 86 D HA 0.060 4.700 4.640 -0.001 0.000 0.213 86 D C -0.211 176.119 176.300 0.050 0.000 1.031 86 D CA 0.050 54.077 54.000 0.046 0.000 0.861 86 D CB 0.224 41.047 40.800 0.039 0.000 0.926 86 D HN 0.069 nan 8.370 nan 0.000 0.520 87 R N 0.909 121.430 120.500 0.034 0.000 3.333 87 R HA -0.161 4.179 4.340 -0.001 0.000 0.256 87 R C -0.886 175.419 176.300 0.007 0.000 1.010 87 R CA 0.929 57.047 56.100 0.030 0.000 0.680 87 R CB -2.162 28.164 30.300 0.042 0.000 1.102 87 R HN 0.313 nan 8.270 nan 0.000 0.440 88 T N -1.911 112.630 114.554 -0.023 0.000 2.863 88 T HA 0.616 4.966 4.350 -0.001 0.000 0.285 88 T C -0.448 174.217 174.700 -0.058 0.000 1.009 88 T CA -1.125 60.920 62.100 -0.093 0.000 0.989 88 T CB 2.279 71.043 68.868 -0.175 0.000 1.004 88 T HN 0.152 nan 8.240 nan 0.000 0.455 89 L N 2.403 123.586 121.223 -0.067 0.000 2.325 89 L HA 0.667 5.006 4.340 -0.001 0.000 0.281 89 L C -0.504 176.332 176.870 -0.057 0.000 1.004 89 L CA -0.013 54.815 54.840 -0.021 0.000 0.823 89 L CB 1.738 43.835 42.059 0.063 0.000 1.236 89 L HN 0.943 nan 8.230 nan 0.000 0.415 90 T N 6.251 120.761 114.554 -0.073 0.000 2.779 90 T HA 0.626 4.975 4.350 -0.001 0.000 0.280 90 T C -0.399 174.243 174.700 -0.096 0.000 0.987 90 T CA -0.091 61.955 62.100 -0.090 0.000 0.966 90 T CB 0.829 69.630 68.868 -0.111 0.000 0.933 90 T HN 0.326 nan 8.240 nan 0.000 0.442 91 I N 3.459 123.992 120.570 -0.062 0.000 2.339 91 I HA 0.452 4.622 4.170 -0.001 0.000 0.290 91 I C -0.368 175.711 176.117 -0.064 0.000 0.994 91 I CA -0.614 60.648 61.300 -0.064 0.000 1.191 91 I CB 1.521 39.504 38.000 -0.029 0.000 1.343 91 I HN 0.299 nan 8.210 nan 0.000 0.458 92 V N 5.183 125.049 119.914 -0.080 0.000 2.540 92 V HA 0.606 4.725 4.120 -0.001 0.000 0.302 92 V C -0.789 175.304 176.094 -0.002 0.000 1.035 92 V CA -0.637 61.635 62.300 -0.047 0.000 0.873 92 V CB 1.777 33.564 31.823 -0.061 0.000 0.992 92 V HN 0.877 nan 8.190 nan 0.000 0.428 93 D N 1.286 121.680 120.400 -0.010 0.000 2.477 93 D HA 0.534 5.173 4.640 -0.001 0.000 0.234 93 D C 0.242 176.505 176.300 -0.061 0.000 1.048 93 D CA -0.438 53.550 54.000 -0.020 0.000 0.959 93 D CB 1.962 42.712 40.800 -0.083 0.000 1.408 93 D HN 0.503 nan 8.370 nan 0.000 0.496 94 T N -1.923 112.544 114.554 -0.145 0.000 3.258 94 T HA 0.508 4.857 4.350 -0.001 0.000 0.259 94 T C 0.945 175.530 174.700 -0.192 0.000 0.963 94 T CA -0.532 61.453 62.100 -0.191 0.000 0.919 94 T CB -0.378 68.296 68.868 -0.324 0.000 1.110 94 T HN 0.543 nan 8.240 nan 0.000 0.550 95 G N 0.915 109.609 108.800 -0.176 0.000 2.525 95 G HA2 0.401 4.360 3.960 -0.001 0.000 0.276 95 G HA3 0.401 4.360 3.960 -0.001 0.000 0.276 95 G C 0.847 175.666 174.900 -0.136 0.000 1.388 95 G CA -0.666 44.330 45.100 -0.173 0.000 1.050 95 G HN 0.420 nan 8.290 nan 0.000 0.520 96 I N -0.152 120.348 120.570 -0.117 0.000 2.493 96 I HA 0.143 4.312 4.170 -0.001 0.000 0.254 96 I C 1.481 177.524 176.117 -0.122 0.000 1.160 96 I CA 1.579 62.798 61.300 -0.135 0.000 1.445 96 I CB -0.510 37.444 38.000 -0.076 0.000 1.086 96 I HN 0.972 nan 8.210 nan 0.000 0.433 97 G N 0.680 109.456 108.800 -0.040 0.000 2.860 97 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.553 97 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.553 97 G C -0.485 174.498 174.900 0.138 0.000 1.439 97 G CA -0.245 44.871 45.100 0.027 0.000 0.879 97 G HN 0.228 nan 8.290 nan 0.000 0.545 98 M N 0.881 120.536 119.600 0.092 0.000 2.528 98 M HA 0.522 5.001 4.480 -0.001 0.000 0.321 98 M C 0.961 177.283 176.300 0.038 0.000 1.153 98 M CA -0.351 54.967 55.300 0.030 0.000 0.951 98 M CB 2.381 34.931 32.600 -0.084 0.000 1.705 98 M HN 1.049 nan 8.290 nan 0.000 0.451 99 T N -1.817 112.676 114.554 -0.102 0.000 2.828 99 T HA 0.226 4.575 4.350 -0.001 0.000 0.290 99 T C 0.967 175.576 174.700 -0.150 0.000 1.019 99 T CA -0.558 61.479 62.100 -0.105 0.000 1.031 99 T CB 1.156 69.895 68.868 -0.216 0.000 1.001 99 T HN 0.824 nan 8.240 nan 0.000 0.531 100 K N 0.624 120.844 120.400 -0.300 0.000 2.044 100 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 100 K C 2.473 178.890 176.600 -0.305 0.000 1.049 100 K CA 1.487 57.426 56.287 -0.580 0.000 0.927 100 K CB -0.947 30.967 32.500 -0.976 0.000 0.713 100 K HN 0.758 nan 8.250 nan 0.000 0.443 101 A N 1.914 124.605 122.820 -0.215 0.000 1.873 101 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 101 A C 1.762 179.257 177.584 -0.148 0.000 1.193 101 A CA 2.225 54.172 52.037 -0.150 0.000 0.629 101 A CB -0.797 18.137 19.000 -0.111 0.000 0.826 101 A HN 0.445 nan 8.150 nan 0.000 0.447 102 D N 0.017 120.324 120.400 -0.156 0.000 2.106 102 D HA -0.172 4.467 4.640 -0.001 0.000 0.191 102 D C 1.987 178.166 176.300 -0.202 0.000 0.997 102 D CA 1.391 55.296 54.000 -0.160 0.000 0.834 102 D CB -0.489 40.219 40.800 -0.153 0.000 0.956 102 D HN 0.465 nan 8.370 nan 0.000 0.448 103 L N 0.520 121.615 121.223 -0.213 0.000 2.013 103 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 103 L C 2.634 179.365 176.870 -0.231 0.000 1.073 103 L CA 0.920 55.609 54.840 -0.251 0.000 0.753 103 L CB -0.335 41.655 42.059 -0.115 0.000 0.890 103 L HN 0.047 nan 8.230 nan 0.000 0.432 104 I N -0.647 119.813 120.570 -0.184 0.000 2.252 104 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 104 I C 1.570 177.623 176.117 -0.108 0.000 1.102 104 I CA 1.089 62.281 61.300 -0.180 0.000 1.385 104 I CB -0.297 37.522 38.000 -0.301 0.000 1.064 104 I HN 0.309 nan 8.210 nan 0.000 0.414 105 N N 2.570 121.206 118.700 -0.107 0.000 3.210 105 N HA -0.063 4.676 4.740 -0.001 0.000 0.314 105 N C -0.603 174.860 175.510 -0.078 0.000 1.291 105 N CA -0.011 53.003 53.050 -0.059 0.000 1.202 105 N CB -0.314 38.138 38.487 -0.058 0.000 1.475 105 N HN 0.268 nan 8.380 nan 0.000 0.554 106 N N 1.470 120.122 118.700 -0.079 0.000 2.714 106 N HA -0.213 4.527 4.740 -0.001 0.000 0.252 106 N C -0.269 175.113 175.510 -0.214 0.000 1.014 106 N CA 0.644 53.667 53.050 -0.044 0.000 0.735 106 N CB -1.141 37.416 38.487 0.117 0.000 0.924 106 N HN 0.504 nan 8.380 nan 0.000 0.540 107 L N -2.164 118.803 121.223 -0.426 0.000 3.678 107 L HA -0.262 4.077 4.340 -0.001 0.000 0.425 107 L C 1.345 178.006 176.870 -0.348 0.000 1.240 107 L CA 1.226 55.726 54.840 -0.566 0.000 0.876 107 L CB -2.184 39.245 42.059 -1.049 0.000 1.766 107 L HN 0.665 nan 8.230 nan 0.000 0.917 108 G N -1.880 106.787 108.800 -0.221 0.000 2.168 108 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.257 108 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.257 108 G C 0.382 175.223 174.900 -0.100 0.000 0.997 108 G CA 0.897 45.910 45.100 -0.144 0.000 0.708 108 G HN 1.043 nan 8.290 nan 0.000 0.520 109 T N -1.709 112.798 114.554 -0.078 0.000 2.934 109 T HA 0.627 4.976 4.350 -0.001 0.000 0.283 109 T C 0.833 175.539 174.700 0.010 0.000 1.005 109 T CA -0.405 61.685 62.100 -0.016 0.000 1.041 109 T CB 1.515 70.417 68.868 0.056 0.000 1.042 109 T HN 1.094 nan 8.240 nan 0.000 0.505 110 I N 0.093 120.677 120.570 0.024 0.000 3.078 110 I HA 0.517 4.686 4.170 -0.001 0.000 0.296 110 I C 1.603 177.750 176.117 0.049 0.000 1.195 110 I CA -0.843 60.475 61.300 0.031 0.000 1.542 110 I CB -1.197 36.819 38.000 0.026 0.000 1.414 110 I HN 0.738 nan 8.210 nan 0.000 0.598 111 A N 2.096 124.952 122.820 0.059 0.000 1.933 111 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 111 A C 2.371 179.964 177.584 0.015 0.000 1.175 111 A CA 1.724 53.793 52.037 0.052 0.000 0.628 111 A CB -0.349 18.692 19.000 0.068 0.000 0.814 111 A HN 0.640 nan 8.150 nan 0.000 0.444 112 K N 0.290 120.703 120.400 0.023 0.000 1.985 112 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 112 K C 2.386 178.997 176.600 0.018 0.000 1.047 112 K CA 1.976 58.272 56.287 0.015 0.000 0.932 112 K CB -0.240 32.275 32.500 0.025 0.000 0.716 112 K HN 0.605 nan 8.250 nan 0.000 0.439 113 S N -0.330 115.388 115.700 0.030 0.000 2.368 113 S HA -0.059 4.410 4.470 -0.001 0.000 0.224 113 S C 2.233 176.869 174.600 0.060 0.000 1.029 113 S CA 0.966 59.189 58.200 0.038 0.000 0.988 113 S CB -0.903 62.322 63.200 0.041 0.000 0.838 113 S HN 0.484 nan 8.310 nan 0.000 0.462 114 G N 1.595 110.442 108.800 0.079 0.000 2.440 114 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.218 114 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.218 114 G C 1.484 176.451 174.900 0.112 0.000 1.154 114 G CA 1.492 46.672 45.100 0.133 0.000 0.767 114 G HN 0.549 nan 8.290 nan 0.000 0.552 115 T N 0.495 115.083 114.554 0.056 0.000 2.684 115 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 115 T C 2.203 176.896 174.700 -0.012 0.000 1.036 115 T CA 1.480 63.603 62.100 0.039 0.000 1.148 115 T CB -0.180 68.673 68.868 -0.026 0.000 0.863 115 T HN 0.344 nan 8.240 nan 0.000 0.436 116 K N 1.185 121.573 120.400 -0.020 0.000 2.020 116 K HA -0.155 4.165 4.320 -0.001 0.000 0.212 116 K C 2.522 179.078 176.600 -0.073 0.000 1.050 116 K CA 1.627 57.889 56.287 -0.043 0.000 0.929 116 K CB -0.425 32.066 32.500 -0.015 0.000 0.714 116 K HN 0.304 nan 8.250 nan 0.000 0.443 117 A N 0.885 123.683 122.820 -0.036 0.000 1.902 117 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 117 A C 2.004 179.334 177.584 -0.425 0.000 1.181 117 A CA 1.345 53.347 52.037 -0.058 0.000 0.623 117 A CB -0.820 18.291 19.000 0.185 0.000 0.818 117 A HN 0.520 nan 8.150 nan 0.000 0.443 118 F N 0.235 119.682 119.950 -0.839 0.000 2.095 118 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 118 F C 2.206 177.609 175.800 -0.661 0.000 1.104 118 F CA 1.933 59.160 58.000 -1.288 0.000 1.232 118 F CB -0.510 38.078 39.000 -0.686 0.000 0.987 118 F HN 0.179 nan 8.300 nan 0.000 0.475 119 M N -0.261 119.053 119.600 -0.477 0.000 2.200 119 M HA -0.144 4.335 4.480 -0.001 0.000 0.265 119 M C 2.053 178.160 176.300 -0.321 0.000 1.066 119 M CA 1.404 56.428 55.300 -0.460 0.000 1.127 119 M CB -0.393 32.025 32.600 -0.303 0.000 1.379 119 M HN 0.110 nan 8.290 nan 0.000 0.420 120 E N 0.311 120.369 120.200 -0.236 0.000 2.118 120 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 120 E C 2.044 178.560 176.600 -0.141 0.000 0.992 120 E CA 1.330 57.641 56.400 -0.149 0.000 0.804 120 E CB -0.152 29.494 29.700 -0.090 0.000 0.741 120 E HN 0.526 nan 8.360 nan 0.000 0.458 121 A N 1.098 123.796 122.820 -0.204 0.000 1.898 121 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 121 A C 2.167 179.682 177.584 -0.114 0.000 1.181 121 A CA 0.866 52.847 52.037 -0.094 0.000 0.620 121 A CB -0.562 18.423 19.000 -0.024 0.000 0.819 121 A HN 0.133 nan 8.150 nan 0.000 0.442 122 L N -0.839 120.217 121.223 -0.278 0.000 2.191 122 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 122 L C 3.304 180.081 176.870 -0.154 0.000 1.103 122 L CA 1.374 56.057 54.840 -0.261 0.000 0.769 122 L CB -0.735 41.048 42.059 -0.460 0.000 0.908 122 L HN 0.643 nan 8.230 nan 0.000 0.438 123 Q N 0.180 119.895 119.800 -0.141 0.000 2.172 123 Q HA 0.074 4.413 4.340 -0.001 0.000 0.200 123 Q C 1.813 177.785 176.000 -0.046 0.000 0.964 123 Q CA 1.320 57.072 55.803 -0.086 0.000 0.855 123 Q CB -0.601 28.088 28.738 -0.082 0.000 0.918 123 Q HN 0.558 nan 8.270 nan 0.000 0.444 124 A N -0.639 122.162 122.820 -0.032 0.000 3.012 124 A HA 0.551 4.871 4.320 -0.001 0.000 0.295 124 A C 1.577 179.171 177.584 0.017 0.000 1.338 124 A CA 0.620 52.657 52.037 -0.000 0.000 0.981 124 A CB -0.947 18.062 19.000 0.015 0.000 1.091 124 A HN 1.627 nan 8.150 nan 0.000 0.602 125 G N -1.181 107.624 108.800 0.008 0.000 2.162 125 G HA2 0.032 3.991 3.960 -0.001 0.000 0.260 125 G HA3 0.032 3.991 3.960 -0.001 0.000 0.260 125 G C 0.651 175.581 174.900 0.049 0.000 0.976 125 G CA 0.365 45.481 45.100 0.026 0.000 0.655 125 G HN 1.743 nan 8.290 nan 0.000 0.533 126 A N 0.157 123.010 122.820 0.056 0.000 2.409 126 A HA 0.541 4.861 4.320 -0.001 0.000 0.246 126 A C 0.636 178.265 177.584 0.074 0.000 1.099 126 A CA 0.802 52.903 52.037 0.107 0.000 0.789 126 A CB 0.276 19.381 19.000 0.175 0.000 1.053 126 A HN 1.005 nan 8.150 nan 0.000 0.503 127 D N -1.026 119.449 120.400 0.126 0.000 2.566 127 D HA 0.334 4.973 4.640 -0.001 0.000 0.254 127 D C 0.597 176.959 176.300 0.103 0.000 1.090 127 D CA -0.605 53.444 54.000 0.081 0.000 1.034 127 D CB 0.981 41.873 40.800 0.153 0.000 1.434 127 D HN 0.263 nan 8.370 nan 0.000 0.509 128 I N 0.648 121.124 120.570 -0.156 0.000 2.335 128 I HA -0.288 3.881 4.170 -0.001 0.000 0.251 128 I C 2.560 178.638 176.117 -0.065 0.000 1.129 128 I CA 1.699 62.909 61.300 -0.150 0.000 1.402 128 I CB -0.269 37.283 38.000 -0.747 0.000 1.069 128 I HN 0.485 nan 8.210 nan 0.000 0.424 129 S N 0.781 116.474 115.700 -0.013 0.000 2.440 129 S HA -0.189 4.280 4.470 -0.001 0.000 0.238 129 S C 1.784 176.416 174.600 0.053 0.000 1.010 129 S CA 1.094 59.346 58.200 0.087 0.000 0.972 129 S CB -0.511 62.798 63.200 0.182 0.000 0.774 129 S HN 0.462 nan 8.310 nan 0.000 0.501 130 M N 0.639 120.315 119.600 0.127 0.000 2.561 130 M HA 0.360 4.839 4.480 -0.001 0.000 0.238 130 M C 1.734 178.077 176.300 0.072 0.000 1.131 130 M CA 0.125 55.505 55.300 0.132 0.000 1.046 130 M CB -0.399 32.354 32.600 0.256 0.000 1.532 130 M HN 0.331 nan 8.290 nan 0.000 0.497 131 I N 0.727 121.216 120.570 -0.135 0.000 2.236 131 I HA -0.288 3.882 4.170 -0.001 0.000 0.249 131 I C 2.142 178.089 176.117 -0.284 0.000 1.102 131 I CA 1.771 62.697 61.300 -0.623 0.000 1.365 131 I CB -0.130 37.487 38.000 -0.638 0.000 1.051 131 I HN 0.396 nan 8.210 nan 0.000 0.420 132 G N -0.609 108.079 108.800 -0.186 0.000 2.443 132 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 132 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 132 G C 1.417 176.193 174.900 -0.206 0.000 1.131 132 G CA 0.323 45.334 45.100 -0.149 0.000 0.775 132 G HN 0.525 nan 8.290 nan 0.000 0.547 133 Q N -0.727 118.859 119.800 -0.357 0.000 2.439 133 Q HA -0.025 4.314 4.340 -0.001 0.000 0.211 133 Q C 0.811 176.347 176.000 -0.774 0.000 0.978 133 Q CA 0.660 56.095 55.803 -0.614 0.000 0.897 133 Q CB -0.104 28.135 28.738 -0.832 0.000 0.956 133 Q HN 0.667 nan 8.270 nan 0.000 0.483 134 F N -1.483 118.405 119.950 -0.102 0.000 2.654 134 F HA 0.358 4.884 4.527 -0.001 0.000 0.303 134 F C 1.260 177.023 175.800 -0.062 0.000 1.099 134 F CA 0.068 58.029 58.000 -0.066 0.000 1.270 134 F CB 0.767 39.740 39.000 -0.045 0.000 1.024 134 F HN -0.005 nan 8.300 nan 0.000 0.548 135 G N 1.001 109.810 108.800 0.015 0.000 2.153 135 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.252 135 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.252 135 G C 0.518 175.454 174.900 0.061 0.000 0.994 135 G CA 0.606 45.718 45.100 0.020 0.000 0.698 135 G HN 0.716 nan 8.290 nan 0.000 0.521 136 V N -3.001 116.955 119.914 0.069 0.000 2.991 136 V HA 0.694 4.813 4.120 -0.001 0.000 0.355 136 V C 1.897 178.079 176.094 0.147 0.000 1.384 136 V CA 0.890 63.303 62.300 0.188 0.000 1.171 136 V CB -0.002 31.928 31.823 0.179 0.000 1.190 136 V HN 0.831 nan 8.190 nan 0.000 0.540 137 G N 0.933 109.749 108.800 0.026 0.000 2.475 137 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.220 137 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.220 137 G C 1.128 176.031 174.900 0.005 0.000 1.125 137 G CA 1.431 46.519 45.100 -0.019 0.000 0.755 137 G HN 0.614 nan 8.290 nan 0.000 0.565 138 F N 1.160 121.021 119.950 -0.149 0.000 2.085 138 F HA -0.244 4.283 4.527 -0.001 0.000 0.299 138 F C 2.331 177.978 175.800 -0.255 0.000 1.096 138 F CA 1.570 59.393 58.000 -0.295 0.000 1.227 138 F CB -0.450 38.218 39.000 -0.553 0.000 0.983 138 F HN 0.261 nan 8.300 nan 0.000 0.482 139 Y N 0.400 120.595 120.300 -0.176 0.000 2.497 139 Y HA -0.131 4.418 4.550 -0.001 0.000 0.292 139 Y C 2.842 178.684 175.900 -0.096 0.000 1.137 139 Y CA 1.022 59.022 58.100 -0.168 0.000 1.285 139 Y CB -1.181 37.263 38.460 -0.027 0.000 0.991 139 Y HN 0.245 nan 8.280 nan 0.000 0.556 140 S N -0.062 115.625 115.700 -0.021 0.000 2.500 140 S HA -0.211 4.259 4.470 -0.001 0.000 0.239 140 S C 2.201 176.759 174.600 -0.070 0.000 0.989 140 S CA 0.637 58.832 58.200 -0.009 0.000 0.951 140 S CB -0.581 62.617 63.200 -0.004 0.000 0.759 140 S HN 0.396 nan 8.310 nan 0.000 0.523 141 A N 0.915 123.582 122.820 -0.255 0.000 1.948 141 A HA -0.055 4.264 4.320 -0.001 0.000 0.220 141 A C 1.806 179.094 177.584 -0.493 0.000 1.177 141 A CA 1.433 53.211 52.037 -0.432 0.000 0.636 141 A CB -1.179 17.386 19.000 -0.726 0.000 0.815 141 A HN 0.692 nan 8.150 nan 0.000 0.449 142 Y N -0.002 120.173 120.300 -0.208 0.000 2.616 142 Y HA 0.029 4.578 4.550 -0.001 0.000 0.296 142 Y C 1.884 177.726 175.900 -0.097 0.000 1.154 142 Y CA 0.478 58.507 58.100 -0.117 0.000 1.325 142 Y CB -0.469 37.959 38.460 -0.053 0.000 1.007 142 Y HN 0.215 nan 8.280 nan 0.000 0.542 143 L N -0.709 120.496 121.223 -0.031 0.000 2.083 143 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 143 L C 2.042 178.839 176.870 -0.121 0.000 1.083 143 L CA 1.533 56.354 54.840 -0.032 0.000 0.752 143 L CB -0.439 41.623 42.059 0.006 0.000 0.899 143 L HN 0.313 nan 8.230 nan 0.000 0.433 144 V N -5.126 114.602 119.914 -0.310 0.000 3.484 144 V HA 0.455 4.575 4.120 -0.001 0.000 0.252 144 V C 0.822 176.747 176.094 -0.283 0.000 1.282 144 V CA 0.054 62.130 62.300 -0.373 0.000 1.104 144 V CB -0.016 31.305 31.823 -0.837 0.000 0.868 144 V HN 0.098 nan 8.190 nan 0.000 0.457 145 A N 1.490 124.118 122.820 -0.321 0.000 2.305 145 A HA 0.649 4.968 4.320 -0.001 0.000 0.322 145 A C 0.933 178.464 177.584 -0.089 0.000 1.187 145 A CA 0.130 52.027 52.037 -0.234 0.000 0.825 145 A CB 0.901 19.683 19.000 -0.363 0.000 1.164 145 A HN 0.599 nan 8.150 nan 0.000 0.498 146 E N 1.713 121.920 120.200 0.012 0.000 2.170 146 E HA 0.042 4.392 4.350 -0.001 0.000 0.191 146 E C 0.518 177.211 176.600 0.156 0.000 0.981 146 E CA 0.767 57.226 56.400 0.098 0.000 0.830 146 E CB 0.122 29.867 29.700 0.075 0.000 0.775 146 E HN 0.509 nan 8.360 nan 0.000 0.470 147 K N 0.695 121.167 120.400 0.120 0.000 2.501 147 K HA 0.422 4.742 4.320 -0.001 0.000 0.252 147 K C -1.906 174.820 176.600 0.211 0.000 0.934 147 K CA -0.697 55.692 56.287 0.169 0.000 0.797 147 K CB 2.581 35.089 32.500 0.013 0.000 1.270 147 K HN -0.060 nan 8.250 nan 0.000 0.431 148 V N 2.591 122.656 119.914 0.252 0.000 2.540 148 V HA 0.443 4.563 4.120 -0.001 0.000 0.302 148 V C -0.782 175.610 176.094 0.496 0.000 1.035 148 V CA -0.686 61.787 62.300 0.288 0.000 0.873 148 V CB 2.013 33.890 31.823 0.091 0.000 0.992 148 V HN 0.881 nan 8.190 nan 0.000 0.428 149 T N 3.897 118.714 114.554 0.438 0.000 2.779 149 T HA 0.585 4.934 4.350 -0.001 0.000 0.280 149 T C -0.458 174.462 174.700 0.366 0.000 0.987 149 T CA -0.462 61.893 62.100 0.426 0.000 0.966 149 T CB 1.653 70.736 68.868 0.358 0.000 0.933 149 T HN 0.333 nan 8.240 nan 0.000 0.442 150 V N 5.245 125.414 119.914 0.425 0.000 2.326 150 V HA 0.376 4.495 4.120 -0.001 0.000 0.281 150 V C -0.268 175.937 176.094 0.185 0.000 1.015 150 V CA -0.908 61.519 62.300 0.211 0.000 0.823 150 V CB 0.810 32.624 31.823 -0.016 0.000 1.009 150 V HN 0.750 nan 8.190 nan 0.000 0.436 151 I N 3.792 124.437 120.570 0.124 0.000 2.353 151 I HA 0.552 4.721 4.170 -0.001 0.000 0.293 151 I C 0.318 176.475 176.117 0.067 0.000 0.992 151 I CA 0.256 61.621 61.300 0.109 0.000 1.268 151 I CB 1.370 39.420 38.000 0.084 0.000 1.387 151 I HN 0.572 nan 8.210 nan 0.000 0.478 152 T N 5.370 119.975 114.554 0.085 0.000 2.956 152 T HA 0.502 4.851 4.350 -0.001 0.000 0.312 152 T C -1.059 173.692 174.700 0.087 0.000 1.151 152 T CA -0.665 61.472 62.100 0.063 0.000 1.024 152 T CB 1.678 70.570 68.868 0.040 0.000 1.140 152 T HN 0.594 nan 8.240 nan 0.000 0.473 153 K N 2.866 123.302 120.400 0.061 0.000 2.613 153 K HA 0.420 4.739 4.320 -0.001 0.000 0.248 153 K C -1.361 175.287 176.600 0.080 0.000 0.959 153 K CA -0.730 55.596 56.287 0.064 0.000 0.855 153 K CB 0.645 33.155 32.500 0.016 0.000 1.143 153 K HN 0.688 nan 8.250 nan 0.000 0.437 154 H N 3.605 122.691 119.070 0.027 0.000 2.479 154 H HA 0.311 4.866 4.556 -0.001 0.000 0.335 154 H C 0.203 175.539 175.328 0.014 0.000 1.142 154 H CA -0.224 55.832 56.048 0.014 0.000 1.234 154 H CB 1.520 31.296 29.762 0.024 0.000 1.503 154 H HN 0.672 nan 8.280 nan 0.000 0.510 155 N N 2.111 120.692 118.700 -0.198 0.000 2.184 155 N HA -0.161 4.578 4.740 -0.001 0.000 0.190 155 N C 0.184 175.787 175.510 0.156 0.000 1.011 155 N CA 1.282 54.310 53.050 -0.036 0.000 0.867 155 N CB 0.089 38.498 38.487 -0.130 0.000 0.993 155 N HN 0.607 nan 8.380 nan 0.000 0.433 156 D N -0.062 120.603 120.400 0.441 0.000 2.358 156 D HA 0.124 4.764 4.640 -0.001 0.000 0.224 156 D C -0.227 176.163 176.300 0.150 0.000 1.123 156 D CA 0.261 54.404 54.000 0.239 0.000 0.833 156 D CB 0.322 41.236 40.800 0.189 0.000 0.946 156 D HN 0.158 nan 8.370 nan 0.000 0.505 157 D N -0.358 120.142 120.400 0.167 0.000 2.692 157 D HA 0.152 4.791 4.640 -0.001 0.000 0.303 157 D C -0.591 175.768 176.300 0.098 0.000 1.278 157 D CA -0.484 53.611 54.000 0.158 0.000 0.852 157 D CB 1.342 42.276 40.800 0.224 0.000 1.375 157 D HN -0.220 nan 8.370 nan 0.000 0.453 158 E N 0.033 120.250 120.200 0.030 0.000 2.351 158 E HA 0.222 4.571 4.350 -0.001 0.000 0.255 158 E C -0.229 176.168 176.600 -0.338 0.000 1.188 158 E CA -0.507 55.766 56.400 -0.211 0.000 0.940 158 E CB 0.802 30.264 29.700 -0.397 0.000 1.094 158 E HN 0.204 nan 8.360 nan 0.000 0.474 159 Q N 1.140 120.746 119.800 -0.324 0.000 2.296 159 Q HA 0.134 4.474 4.340 -0.001 0.000 0.262 159 Q C -1.617 174.140 176.000 -0.405 0.000 0.981 159 Q CA 0.090 55.757 55.803 -0.226 0.000 0.905 159 Q CB 0.331 29.007 28.738 -0.103 0.000 1.186 159 Q HN 0.357 nan 8.270 nan 0.000 0.399 160 Y N 0.960 121.296 120.300 0.061 0.000 2.485 160 Y HA 0.641 5.191 4.550 -0.001 0.000 0.345 160 Y C -0.224 175.738 175.900 0.103 0.000 0.998 160 Y CA -1.040 57.109 58.100 0.082 0.000 1.059 160 Y CB 2.115 40.627 38.460 0.087 0.000 1.234 160 Y HN 0.648 nan 8.280 nan 0.000 0.461 161 A N 2.312 125.312 122.820 0.300 0.000 2.287 161 A HA 0.469 4.789 4.320 -0.001 0.000 0.317 161 A C -1.656 176.127 177.584 0.331 0.000 1.220 161 A CA -0.556 51.640 52.037 0.266 0.000 0.835 161 A CB 0.165 19.280 19.000 0.192 0.000 1.180 161 A HN 0.870 nan 8.150 nan 0.000 0.500 162 W N 2.294 123.675 121.300 0.134 0.000 2.438 162 W HA 0.618 5.277 4.660 -0.001 0.000 0.324 162 W C -0.110 176.520 176.519 0.185 0.000 1.119 162 W CA -0.100 57.332 57.345 0.145 0.000 1.221 162 W CB 0.803 30.286 29.460 0.039 0.000 1.253 162 W HN 0.731 nan 8.180 nan 0.000 0.555 163 E N 3.657 123.747 120.200 -0.184 0.000 2.343 163 E HA 0.460 4.809 4.350 -0.001 0.000 0.278 163 E C -1.747 174.532 176.600 -0.534 0.000 0.910 163 E CA -0.662 55.641 56.400 -0.162 0.000 0.757 163 E CB 2.149 31.858 29.700 0.015 0.000 1.218 163 E HN 0.247 nan 8.360 nan 0.000 0.435 164 S N 1.536 117.103 115.700 -0.223 0.000 2.562 164 S HA 0.298 4.767 4.470 -0.001 0.000 0.274 164 S C -0.860 173.927 174.600 0.311 0.000 1.160 164 S CA -0.534 57.667 58.200 0.002 0.000 0.933 164 S CB 1.614 64.865 63.200 0.084 0.000 1.100 164 S HN 0.335 nan 8.310 nan 0.000 0.468 165 S N 2.998 118.829 115.700 0.219 0.000 2.573 165 S HA 0.604 5.074 4.470 -0.001 0.000 0.244 165 S C 0.891 175.616 174.600 0.210 0.000 0.984 165 S CA 0.312 58.662 58.200 0.250 0.000 1.001 165 S CB -0.449 62.827 63.200 0.125 0.000 0.788 165 S HN 1.491 nan 8.310 nan 0.000 0.456 166 A N 1.148 124.073 122.820 0.175 0.000 5.699 166 A HA 0.071 4.391 4.320 -0.001 0.000 0.280 166 A C 1.410 179.086 177.584 0.153 0.000 2.071 166 A CA 0.565 52.632 52.037 0.050 0.000 0.714 166 A CB -1.900 16.999 19.000 -0.169 0.000 1.162 166 A HN 1.753 nan 8.150 nan 0.000 0.363 167 G N -1.837 107.012 108.800 0.082 0.000 2.187 167 G HA2 0.319 4.278 3.960 -0.001 0.000 0.261 167 G HA3 0.319 4.278 3.960 -0.001 0.000 0.261 167 G C 1.398 176.383 174.900 0.141 0.000 1.000 167 G CA 1.107 46.261 45.100 0.090 0.000 0.718 167 G HN 3.177 nan 8.290 nan 0.000 0.519 168 G N -2.198 106.762 108.800 0.267 0.000 2.195 168 G HA2 0.171 4.130 3.960 -0.001 0.000 0.246 168 G HA3 0.171 4.130 3.960 -0.001 0.000 0.246 168 G C 0.554 175.697 174.900 0.404 0.000 0.984 168 G CA 1.367 46.690 45.100 0.372 0.000 0.633 168 G HN 2.568 nan 8.290 nan 0.000 0.525 169 S N -0.427 115.420 115.700 0.245 0.000 2.569 169 S HA 0.905 5.374 4.470 -0.001 0.000 0.280 169 S C -0.623 173.823 174.600 -0.257 0.000 1.111 169 S CA -0.291 57.817 58.200 -0.153 0.000 0.887 169 S CB 2.524 65.635 63.200 -0.148 0.000 1.095 169 S HN 1.666 nan 8.310 nan 0.000 0.476 170 F N -0.642 118.942 119.950 -0.609 0.000 2.603 170 F HA 0.886 5.413 4.527 -0.001 0.000 0.317 170 F C -0.323 175.275 175.800 -0.337 0.000 1.066 170 F CA -0.729 56.891 58.000 -0.633 0.000 0.941 170 F CB 1.416 39.795 39.000 -1.035 0.000 1.291 170 F HN 0.780 nan 8.300 nan 0.000 0.472 171 T N -0.333 114.098 114.554 -0.206 0.000 2.940 171 T HA 0.824 5.173 4.350 -0.001 0.000 0.288 171 T C -1.259 173.499 174.700 0.096 0.000 1.033 171 T CA -0.799 61.271 62.100 -0.051 0.000 1.033 171 T CB 1.706 70.538 68.868 -0.060 0.000 1.079 171 T HN 0.739 nan 8.240 nan 0.000 0.496 172 V N 2.567 122.624 119.914 0.239 0.000 2.577 172 V HA 0.718 4.838 4.120 -0.001 0.000 0.303 172 V C -0.252 175.985 176.094 0.239 0.000 1.042 172 V CA -1.058 61.410 62.300 0.280 0.000 0.872 172 V CB 1.697 33.705 31.823 0.308 0.000 0.998 172 V HN 1.166 nan 8.190 nan 0.000 0.423 173 R N 1.188 121.834 120.500 0.244 0.000 2.808 173 R HA 0.764 5.104 4.340 -0.001 0.000 0.272 173 R C -0.267 176.218 176.300 0.308 0.000 0.995 173 R CA -0.679 55.556 56.100 0.225 0.000 0.917 173 R CB 1.639 32.020 30.300 0.135 0.000 1.217 173 R HN 0.635 nan 8.270 nan 0.000 0.471 174 T N -1.275 113.421 114.554 0.236 0.000 2.930 174 T HA 0.074 4.423 4.350 -0.001 0.000 0.306 174 T C -0.249 174.464 174.700 0.022 0.000 1.045 174 T CA -0.389 61.741 62.100 0.049 0.000 1.134 174 T CB 0.870 69.719 68.868 -0.031 0.000 0.961 174 T HN 0.629 nan 8.240 nan 0.000 0.545 175 D N 1.461 121.835 120.400 -0.045 0.000 2.349 175 D HA 0.362 5.001 4.640 -0.001 0.000 0.232 175 D C 1.205 177.487 176.300 -0.030 0.000 1.071 175 D CA -0.492 53.506 54.000 -0.003 0.000 0.832 175 D CB 1.279 42.091 40.800 0.020 0.000 1.086 175 D HN 0.705 nan 8.370 nan 0.000 0.504 176 T N 0.242 114.792 114.554 -0.007 0.000 3.014 176 T HA 0.282 4.632 4.350 -0.001 0.000 0.250 176 T C 1.302 176.004 174.700 0.003 0.000 1.060 176 T CA -0.130 61.964 62.100 -0.009 0.000 1.040 176 T CB -0.042 68.824 68.868 -0.004 0.000 0.971 176 T HN 0.336 nan 8.240 nan 0.000 0.497 177 G N 1.605 110.413 108.800 0.014 0.000 2.760 177 G HA2 0.194 4.153 3.960 -0.001 0.000 0.236 177 G HA3 0.194 4.153 3.960 -0.001 0.000 0.236 177 G C -0.118 174.791 174.900 0.016 0.000 1.243 177 G CA -0.455 44.658 45.100 0.021 0.000 0.850 177 G HN 0.385 nan 8.290 nan 0.000 0.595 178 E N 1.169 121.382 120.200 0.021 0.000 3.624 178 E HA -0.077 4.272 4.350 -0.001 0.000 0.247 178 E C -1.503 175.106 176.600 0.014 0.000 0.869 178 E CA -0.505 55.907 56.400 0.019 0.000 0.946 178 E CB 0.009 29.725 29.700 0.026 0.000 0.880 178 E HN 0.216 nan 8.360 nan 0.000 0.578 179 P HA -0.077 nan 4.420 nan 0.000 0.265 179 P C 0.485 177.790 177.300 0.008 0.000 1.193 179 P CA 0.321 63.422 63.100 0.001 0.000 0.765 179 P CB 0.596 32.295 31.700 -0.003 0.000 0.823 180 M N 0.902 120.504 119.600 0.005 0.000 2.514 180 M HA 0.245 4.724 4.480 -0.001 0.000 0.258 180 M C 1.194 177.495 176.300 0.001 0.000 1.159 180 M CA 1.210 56.516 55.300 0.009 0.000 1.116 180 M CB -0.148 32.458 32.600 0.010 0.000 1.333 180 M HN 0.464 nan 8.290 nan 0.000 0.487 181 G N 1.919 110.714 108.800 -0.007 0.000 3.586 181 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.212 181 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.212 181 G C 0.242 175.124 174.900 -0.029 0.000 1.411 181 G CA 0.212 45.303 45.100 -0.016 0.000 0.898 181 G HN 0.651 nan 8.290 nan 0.000 0.575 182 R N 0.073 120.551 120.500 -0.037 0.000 2.764 182 R HA 0.542 4.881 4.340 -0.001 0.000 0.250 182 R C -0.004 176.258 176.300 -0.063 0.000 1.122 182 R CA 0.732 56.798 56.100 -0.056 0.000 1.022 182 R CB 0.745 30.993 30.300 -0.086 0.000 1.266 182 R HN 2.301 nan 8.270 nan 0.000 0.454 183 G N 0.965 109.732 108.800 -0.054 0.000 2.270 183 G HA2 0.014 3.973 3.960 -0.001 0.000 0.268 183 G HA3 0.014 3.973 3.960 -0.001 0.000 0.268 183 G C -1.537 173.341 174.900 -0.036 0.000 1.312 183 G CA -0.409 44.655 45.100 -0.061 0.000 1.050 183 G HN 0.548 nan 8.290 nan 0.000 0.474 184 T N 0.570 115.098 114.554 -0.043 0.000 2.916 184 T HA 0.625 4.974 4.350 -0.001 0.000 0.298 184 T C -0.692 173.991 174.700 -0.028 0.000 1.031 184 T CA -0.582 61.495 62.100 -0.038 0.000 0.993 184 T CB 1.965 70.792 68.868 -0.069 0.000 1.045 184 T HN 0.667 nan 8.240 nan 0.000 0.454 185 K N 2.852 123.246 120.400 -0.010 0.000 2.358 185 K HA 0.626 4.945 4.320 -0.001 0.000 0.260 185 K C -1.341 175.269 176.600 0.016 0.000 0.956 185 K CA -0.610 55.674 56.287 -0.004 0.000 0.834 185 K CB 1.135 33.638 32.500 0.005 0.000 1.102 185 K HN 0.373 nan 8.250 nan 0.000 0.431 186 V N 6.692 126.612 119.914 0.011 0.000 2.328 186 V HA 0.363 4.482 4.120 -0.001 0.000 0.278 186 V C -0.125 175.978 176.094 0.015 0.000 1.021 186 V CA -0.716 61.614 62.300 0.048 0.000 0.838 186 V CB 1.007 32.874 31.823 0.072 0.000 0.999 186 V HN 0.665 nan 8.190 nan 0.000 0.447 187 I N 6.348 126.931 120.570 0.022 0.000 2.307 187 I HA 0.376 4.545 4.170 -0.001 0.000 0.289 187 I C -0.376 175.646 176.117 -0.158 0.000 1.021 187 I CA -0.251 60.990 61.300 -0.098 0.000 1.224 187 I CB 1.125 39.049 38.000 -0.127 0.000 1.376 187 I HN 0.377 nan 8.210 nan 0.000 0.470 188 L N 6.328 127.432 121.223 -0.199 0.000 2.255 188 L HA 0.346 4.686 4.340 -0.001 0.000 0.289 188 L C 0.019 176.744 176.870 -0.242 0.000 1.046 188 L CA -0.525 54.201 54.840 -0.190 0.000 0.816 188 L CB 0.019 41.963 42.059 -0.192 0.000 1.197 188 L HN 0.514 nan 8.230 nan 0.000 0.427 189 H N 5.376 124.414 119.070 -0.053 0.000 2.911 189 H HA 0.272 4.827 4.556 -0.001 0.000 0.273 189 H C -0.098 175.198 175.328 -0.053 0.000 1.157 189 H CA -0.438 55.594 56.048 -0.027 0.000 1.402 189 H CB 0.796 30.560 29.762 0.003 0.000 1.463 189 H HN 0.452 nan 8.280 nan 0.000 0.475 190 L N 3.211 124.445 121.223 0.018 0.000 2.397 190 L HA 0.101 4.441 4.340 -0.001 0.000 0.271 190 L C 0.948 177.825 176.870 0.012 0.000 1.148 190 L CA -0.259 54.567 54.840 -0.023 0.000 0.825 190 L CB 0.674 42.724 42.059 -0.015 0.000 1.117 190 L HN 0.405 nan 8.230 nan 0.000 0.456 191 K N 0.884 121.282 120.400 -0.003 0.000 2.440 191 K HA -0.091 4.228 4.320 -0.001 0.000 0.270 191 K C 1.115 177.732 176.600 0.028 0.000 0.980 191 K CA 0.089 56.389 56.287 0.020 0.000 0.953 191 K CB 0.751 33.263 32.500 0.020 0.000 0.925 191 K HN 0.520 nan 8.250 nan 0.000 0.497 192 E N 1.610 121.828 120.200 0.031 0.000 2.160 192 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 192 E C 0.970 177.586 176.600 0.026 0.000 0.991 192 E CA 2.001 58.418 56.400 0.028 0.000 0.810 192 E CB -0.243 29.473 29.700 0.027 0.000 0.742 192 E HN 0.744 nan 8.360 nan 0.000 0.466 193 D N -1.211 119.206 120.400 0.030 0.000 2.325 193 D HA -0.021 4.619 4.640 -0.001 0.000 0.225 193 D C 0.841 177.160 176.300 0.032 0.000 1.096 193 D CA 0.099 54.115 54.000 0.027 0.000 0.844 193 D CB 0.051 40.871 40.800 0.033 0.000 0.925 193 D HN 0.252 nan 8.370 nan 0.000 0.513 194 Q N 0.206 120.034 119.800 0.046 0.000 2.165 194 Q HA 0.092 4.431 4.340 -0.001 0.000 0.245 194 Q C 1.118 177.166 176.000 0.079 0.000 0.841 194 Q CA 0.178 56.040 55.803 0.098 0.000 1.078 194 Q CB 0.705 29.532 28.738 0.147 0.000 1.169 194 Q HN 0.447 nan 8.270 nan 0.000 0.475 195 T N -2.407 112.153 114.554 0.011 0.000 3.072 195 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 195 T C 1.503 176.171 174.700 -0.054 0.000 1.127 195 T CA 1.054 63.155 62.100 0.001 0.000 1.107 195 T CB -0.005 68.864 68.868 0.001 0.000 0.910 195 T HN 0.510 nan 8.240 nan 0.000 0.513 196 E N 0.466 120.562 120.200 -0.173 0.000 2.209 196 E HA -0.236 4.113 4.350 -0.001 0.000 0.196 196 E C 1.037 177.447 176.600 -0.316 0.000 0.993 196 E CA 1.059 57.286 56.400 -0.288 0.000 0.819 196 E CB -0.750 28.694 29.700 -0.427 0.000 0.745 196 E HN 0.669 nan 8.360 nan 0.000 0.477 197 Y N 0.722 121.059 120.300 0.060 0.000 2.578 197 Y HA 0.138 4.687 4.550 -0.002 0.000 0.297 197 Y C 1.603 177.551 175.900 0.080 0.000 1.176 197 Y CA 0.413 58.580 58.100 0.110 0.000 1.315 197 Y CB 0.036 38.611 38.460 0.190 0.000 1.031 197 Y HN 0.052 nan 8.280 nan 0.000 0.524 198 L N -0.780 120.508 121.223 0.108 0.000 2.640 198 L HA 0.134 4.474 4.340 -0.001 0.000 0.230 198 L C 0.385 177.283 176.870 0.045 0.000 1.123 198 L CA 0.070 54.954 54.840 0.074 0.000 0.900 198 L CB 0.100 42.188 42.059 0.047 0.000 1.146 198 L HN -0.048 nan 8.230 nan 0.000 0.484 199 E N 1.183 121.396 120.200 0.023 0.000 2.229 199 E HA -0.003 4.347 4.350 -0.001 0.000 0.283 199 E C 0.560 177.174 176.600 0.023 0.000 1.030 199 E CA -0.014 56.391 56.400 0.008 0.000 0.836 199 E CB 1.814 31.501 29.700 -0.022 0.000 1.068 199 E HN 0.166 nan 8.360 nan 0.000 0.401 200 E N 4.002 124.217 120.200 0.025 0.000 2.065 200 E HA -0.289 4.060 4.350 -0.001 0.000 0.201 200 E C 1.448 178.059 176.600 0.019 0.000 1.016 200 E CA 1.550 57.967 56.400 0.028 0.000 0.818 200 E CB 0.211 29.925 29.700 0.024 0.000 0.749 200 E HN 0.366 nan 8.360 nan 0.000 0.453 201 R N -0.316 120.188 120.500 0.007 0.000 2.081 201 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 201 R C 2.587 178.889 176.300 0.003 0.000 1.131 201 R CA 1.576 57.676 56.100 0.000 0.000 0.960 201 R CB -0.236 30.060 30.300 -0.007 0.000 0.856 201 R HN 0.035 nan 8.270 nan 0.000 0.436 202 R N 1.165 121.666 120.500 0.002 0.000 2.075 202 R HA -0.029 4.311 4.340 -0.001 0.000 0.232 202 R C 1.997 178.329 176.300 0.055 0.000 1.126 202 R CA 1.306 57.410 56.100 0.008 0.000 0.963 202 R CB -0.409 29.865 30.300 -0.043 0.000 0.858 202 R HN 0.156 nan 8.270 nan 0.000 0.435 203 I N 0.566 121.177 120.570 0.068 0.000 2.163 203 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 203 I C 2.217 178.356 176.117 0.037 0.000 1.085 203 I CA 1.658 63.004 61.300 0.077 0.000 1.347 203 I CB -0.322 37.723 38.000 0.075 0.000 1.044 203 I HN 0.170 nan 8.210 nan 0.000 0.408 204 K N 0.515 120.928 120.400 0.022 0.000 2.063 204 K HA -0.265 4.055 4.320 -0.001 0.000 0.208 204 K C 2.121 178.714 176.600 -0.012 0.000 1.048 204 K CA 1.836 58.123 56.287 0.001 0.000 0.928 204 K CB -0.218 32.281 32.500 -0.002 0.000 0.713 204 K HN 0.353 nan 8.250 nan 0.000 0.442 205 E N 1.016 121.213 120.200 -0.004 0.000 2.058 205 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 205 E C 1.929 178.518 176.600 -0.017 0.000 0.997 205 E CA 1.336 57.727 56.400 -0.016 0.000 0.801 205 E CB -0.060 29.637 29.700 -0.006 0.000 0.746 205 E HN 0.272 nan 8.360 nan 0.000 0.450 206 I N 0.475 121.059 120.570 0.022 0.000 2.252 206 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 206 I C 2.445 178.571 176.117 0.015 0.000 1.102 206 I CA 0.585 61.917 61.300 0.052 0.000 1.385 206 I CB -0.120 37.932 38.000 0.087 0.000 1.064 206 I HN 0.058 nan 8.210 nan 0.000 0.414 207 V N 1.115 121.020 119.914 -0.014 0.000 2.287 207 V HA -0.347 3.773 4.120 -0.001 0.000 0.248 207 V C 2.540 178.593 176.094 -0.069 0.000 1.053 207 V CA 2.176 64.455 62.300 -0.035 0.000 1.027 207 V CB -0.719 31.084 31.823 -0.033 0.000 0.646 207 V HN 0.430 nan 8.190 nan 0.000 0.447 208 K N 0.310 120.659 120.400 -0.085 0.000 2.057 208 K HA -0.258 4.061 4.320 -0.001 0.000 0.207 208 K C 2.295 178.797 176.600 -0.164 0.000 1.049 208 K CA 2.006 58.216 56.287 -0.128 0.000 0.931 208 K CB -0.182 32.257 32.500 -0.103 0.000 0.714 208 K HN 0.393 nan 8.250 nan 0.000 0.440 209 K N -0.851 119.438 120.400 -0.184 0.000 2.057 209 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 209 K C 1.480 177.834 176.600 -0.411 0.000 1.050 209 K CA 1.497 57.583 56.287 -0.334 0.000 0.935 209 K CB 0.091 32.310 32.500 -0.470 0.000 0.715 209 K HN 0.352 nan 8.250 nan 0.000 0.439 210 H N -2.059 116.981 119.070 -0.050 0.000 3.058 210 H HA 0.253 4.809 4.556 -0.000 0.000 0.258 210 H C 0.337 175.641 175.328 -0.041 0.000 1.015 210 H CA 0.202 56.227 56.048 -0.038 0.000 1.210 210 H CB 1.345 31.075 29.762 -0.053 0.000 1.481 210 H HN 0.018 nan 8.280 nan 0.000 0.492 211 S N 1.774 117.490 115.700 0.027 0.000 2.843 211 S HA -0.003 4.466 4.470 -0.001 0.000 0.249 211 S C 1.776 176.331 174.600 -0.074 0.000 1.047 211 S CA -0.337 57.863 58.200 -0.000 0.000 1.042 211 S CB 0.756 63.953 63.200 -0.005 0.000 0.936 211 S HN 0.406 nan 8.310 nan 0.000 0.531 212 Q N 0.490 120.175 119.800 -0.191 0.000 2.311 212 Q HA 0.050 4.390 4.340 -0.001 0.000 0.203 212 Q C 0.205 175.877 176.000 -0.547 0.000 0.954 212 Q CA 1.337 56.888 55.803 -0.420 0.000 0.885 212 Q CB -0.428 27.930 28.738 -0.633 0.000 0.963 212 Q HN 0.561 nan 8.270 nan 0.000 0.471 213 F N 1.033 120.981 119.950 -0.003 0.000 2.639 213 F HA 0.338 4.862 4.527 -0.004 0.000 0.302 213 F C 0.519 176.313 175.800 -0.010 0.000 1.097 213 F CA -1.095 56.899 58.000 -0.011 0.000 1.294 213 F CB 0.390 39.382 39.000 -0.014 0.000 1.027 213 F HN -0.111 nan 8.300 nan 0.000 0.550 214 I N 1.162 121.795 120.570 0.107 0.000 2.741 214 I HA -0.065 4.104 4.170 -0.001 0.000 0.288 214 I C 1.740 177.888 176.117 0.052 0.000 1.192 214 I CA 0.377 61.736 61.300 0.098 0.000 1.426 214 I CB 0.011 38.071 38.000 0.100 0.000 1.367 214 I HN 0.282 nan 8.210 nan 0.000 0.563 215 G N 6.789 115.571 108.800 -0.031 0.000 3.094 215 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.208 215 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.208 215 G C -0.030 174.502 174.900 -0.613 0.000 1.189 215 G CA 0.255 45.176 45.100 -0.298 0.000 0.856 215 G HN 0.552 nan 8.290 nan 0.000 0.510 216 Y N -1.442 118.883 120.300 0.041 0.000 2.534 216 Y HA 0.409 4.959 4.550 0.000 0.000 0.345 216 Y C -2.328 173.603 175.900 0.052 0.000 1.031 216 Y CA -2.713 55.416 58.100 0.048 0.000 1.022 216 Y CB 1.673 40.162 38.460 0.049 0.000 1.292 216 Y HN -0.148 nan 8.280 nan 0.000 0.459 217 P HA 0.168 nan 4.420 nan 0.000 0.264 217 P C -0.794 176.588 177.300 0.136 0.000 1.193 217 P CA 0.452 63.635 63.100 0.138 0.000 0.763 217 P CB 0.458 32.239 31.700 0.135 0.000 0.810 218 I N 2.614 123.233 120.570 0.082 0.000 2.355 218 I HA 0.203 4.372 4.170 -0.001 0.000 0.288 218 I C 0.057 176.206 176.117 0.052 0.000 0.999 218 I CA -0.268 61.069 61.300 0.062 0.000 1.163 218 I CB 1.441 39.465 38.000 0.040 0.000 1.316 218 I HN 0.150 nan 8.210 nan 0.000 0.454 219 T N 7.105 121.700 114.554 0.068 0.000 2.743 219 T HA 0.324 4.674 4.350 -0.001 0.000 0.292 219 T C -0.320 174.496 174.700 0.193 0.000 0.972 219 T CA -0.371 61.801 62.100 0.119 0.000 0.967 219 T CB 1.121 70.076 68.868 0.145 0.000 0.926 219 T HN 0.210 nan 8.240 nan 0.000 0.459 220 L N 5.716 127.032 121.223 0.155 0.000 2.295 220 L HA 0.451 4.790 4.340 -0.001 0.000 0.288 220 L C -0.815 176.228 176.870 0.288 0.000 1.079 220 L CA -0.535 54.410 54.840 0.175 0.000 0.830 220 L CB -0.737 41.374 42.059 0.087 0.000 1.200 220 L HN 0.397 nan 8.230 nan 0.000 0.438 221 F N 4.475 124.414 119.950 -0.019 0.000 2.518 221 F HA 0.216 4.742 4.527 -0.001 0.000 0.359 221 F C 0.679 176.474 175.800 -0.008 0.000 1.118 221 F CA -0.334 57.657 58.000 -0.017 0.000 1.287 221 F CB 0.362 39.352 39.000 -0.016 0.000 1.132 221 F HN 0.146 nan 8.300 nan 0.000 0.587 222 V N 2.617 122.605 119.914 0.124 0.000 2.644 222 V HA 0.241 4.360 4.120 -0.001 0.000 0.295 222 V C 0.012 176.149 176.094 0.073 0.000 1.053 222 V CA -1.021 61.316 62.300 0.063 0.000 0.987 222 V CB 1.390 33.214 31.823 0.002 0.000 1.006 222 V HN 0.616 nan 8.190 nan 0.000 0.472 223 E N 2.379 122.612 120.200 0.055 0.000 2.216 223 E HA 0.736 5.085 4.350 -0.001 0.000 0.279 223 E C -0.021 176.596 176.600 0.028 0.000 0.997 223 E CA -0.337 56.092 56.400 0.049 0.000 0.817 223 E CB 1.628 31.355 29.700 0.045 0.000 1.096 223 E HN 0.795 nan 8.360 nan 0.000 0.393 224 K N 0.000 120.415 120.400 0.025 0.000 2.780 224 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543