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 3abw_1_A DATA FIRST_RESID 18 DATA SEQUENCE EVTQRELFEF VLNDPLLASS LYINIALAGL SILLFVFMTR GLDDPRAKLI DATA SEQUENCE AVSTILVPVV SIASYTGLAS GLTISVLEMP AGHFAEGSSV MLGGEEVDGV DATA SEQUENCE VTMWGRYLTW ALSTPMILLA LGLLAGSNAT KLFTAITFDI AMCVTGLAAA DATA SEQUENCE LTTSSHLMRW FWYAISCACF IVVLYILLVE WAQDAKAAGT ADIFSTLKLL DATA SEQUENCE TVVMWLGYPI VWALGVEGVA VLPVGYTSWA YSALDIVAKY IFAFLLLNYL DATA SEQUENCE TSNEGVVSGS 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.600 176.600 0.001 0.000 1.382 18 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 18 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 19 V N 0.307 120.219 119.914 -0.003 0.000 2.425 19 V HA 0.299 4.420 4.120 0.001 0.000 0.276 19 V C -0.034 176.066 176.094 0.009 0.000 1.017 19 V CA -0.015 62.283 62.300 -0.003 0.000 1.062 19 V CB 0.162 31.974 31.823 -0.017 0.000 0.997 19 V HN 0.519 nan 8.190 nan 0.000 0.476 20 T N 4.172 118.737 114.554 0.018 0.000 2.899 20 T HA 0.187 4.537 4.350 0.001 0.000 0.284 20 T C 0.961 175.683 174.700 0.037 0.000 1.004 20 T CA -0.027 62.087 62.100 0.024 0.000 1.043 20 T CB 1.708 70.592 68.868 0.026 0.000 1.013 20 T HN 0.858 nan 8.240 nan 0.000 0.518 21 Q N 0.853 120.672 119.800 0.032 0.000 2.124 21 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 21 Q C 2.406 178.452 176.000 0.077 0.000 0.977 21 Q CA 1.473 57.299 55.803 0.039 0.000 0.850 21 Q CB 0.006 28.748 28.738 0.007 0.000 0.901 21 Q HN 0.616 nan 8.270 nan 0.000 0.429 22 R N -0.160 120.377 120.500 0.062 0.000 2.096 22 R HA -0.129 4.212 4.340 0.001 0.000 0.235 22 R C 1.684 178.099 176.300 0.193 0.000 1.127 22 R CA 1.701 57.868 56.100 0.113 0.000 0.968 22 R CB -0.401 29.936 30.300 0.061 0.000 0.861 22 R HN 0.258 nan 8.270 nan 0.000 0.440 23 E N 0.894 121.171 120.200 0.129 0.000 2.077 23 E HA -0.136 4.214 4.350 0.001 0.000 0.193 23 E C 1.934 178.636 176.600 0.171 0.000 0.989 23 E CA 0.978 57.456 56.400 0.130 0.000 0.800 23 E CB -0.023 29.723 29.700 0.077 0.000 0.746 23 E HN 0.201 nan 8.360 nan 0.000 0.452 24 L N 0.095 121.405 121.223 0.146 0.000 2.056 24 L HA -0.126 4.215 4.340 0.001 0.000 0.207 24 L C 2.259 179.276 176.870 0.245 0.000 1.078 24 L CA 1.452 56.386 54.840 0.155 0.000 0.749 24 L CB -1.262 40.839 42.059 0.069 0.000 0.901 24 L HN 0.155 nan 8.230 nan 0.000 0.433 25 F N 1.246 121.244 119.950 0.080 0.000 2.095 25 F HA -0.235 4.293 4.527 0.002 0.000 0.298 25 F C 2.430 178.291 175.800 0.102 0.000 1.104 25 F CA 1.715 59.762 58.000 0.079 0.000 1.232 25 F CB 0.049 39.081 39.000 0.053 0.000 0.987 25 F HN 0.171 nan 8.300 nan 0.000 0.475 26 E N -0.556 119.732 120.200 0.146 0.000 2.208 26 E HA -0.184 4.167 4.350 0.001 0.000 0.193 26 E C 1.981 178.584 176.600 0.004 0.000 0.988 26 E CA 1.048 57.451 56.400 0.005 0.000 0.828 26 E CB -0.371 29.400 29.700 0.118 0.000 0.763 26 E HN 0.569 nan 8.360 nan 0.000 0.478 27 F N 1.104 121.036 119.950 -0.030 0.000 2.102 27 F HA -0.235 4.292 4.527 0.002 0.000 0.298 27 F C 2.084 177.851 175.800 -0.056 0.000 1.105 27 F CA 1.108 59.091 58.000 -0.028 0.000 1.239 27 F CB -0.230 38.766 39.000 -0.006 0.000 0.991 27 F HN -0.215 nan 8.300 nan 0.000 0.474 28 V N 1.357 121.289 119.914 0.031 0.000 2.252 28 V HA -0.266 3.855 4.120 0.001 0.000 0.249 28 V C 1.623 177.606 176.094 -0.186 0.000 1.056 28 V CA 1.361 63.615 62.300 -0.077 0.000 1.022 28 V CB -0.731 31.086 31.823 -0.009 0.000 0.641 28 V HN 0.140 nan 8.190 nan 0.000 0.445 29 L N 0.665 121.746 121.223 -0.237 0.000 2.476 29 L HA 0.140 4.481 4.340 0.001 0.000 0.264 29 L C 1.388 178.123 176.870 -0.225 0.000 1.224 29 L CA 0.308 54.996 54.840 -0.253 0.000 0.821 29 L CB -0.103 41.734 42.059 -0.370 0.000 1.101 29 L HN 0.424 nan 8.230 nan 0.000 0.488 30 N N -0.167 118.422 118.700 -0.186 0.000 2.936 30 N HA -0.197 4.543 4.740 0.001 0.000 0.236 30 N C -0.263 175.127 175.510 -0.200 0.000 0.930 30 N CA 1.355 54.306 53.050 -0.164 0.000 0.966 30 N CB -0.884 37.516 38.487 -0.146 0.000 1.090 30 N HN 0.707 nan 8.380 nan 0.000 0.592 31 D N -0.147 120.112 120.400 -0.235 0.000 2.412 31 D HA 0.329 4.970 4.640 0.001 0.000 0.276 31 D C -1.752 174.464 176.300 -0.140 0.000 1.196 31 D CA -1.895 51.957 54.000 -0.247 0.000 0.905 31 D CB 1.113 41.649 40.800 -0.440 0.000 1.081 31 D HN -0.076 nan 8.370 nan 0.000 0.502 32 P HA -0.218 nan 4.420 nan 0.000 0.219 32 P C 1.862 179.181 177.300 0.033 0.000 1.161 32 P CA 1.031 64.111 63.100 -0.033 0.000 0.909 32 P CB 0.439 32.119 31.700 -0.034 0.000 0.793 33 L N -1.902 119.329 121.223 0.014 0.000 1.970 33 L HA -0.206 4.135 4.340 0.001 0.000 0.212 33 L C 2.409 179.368 176.870 0.149 0.000 1.071 33 L CA 1.418 56.327 54.840 0.116 0.000 0.751 33 L CB -1.017 40.990 42.059 -0.087 0.000 0.889 33 L HN 0.008 nan 8.230 nan 0.000 0.432 34 L N -0.083 121.134 121.223 -0.009 0.000 2.012 34 L HA -0.189 4.152 4.340 0.001 0.000 0.210 34 L C 2.608 179.442 176.870 -0.060 0.000 1.073 34 L CA 2.144 56.950 54.840 -0.057 0.000 0.748 34 L CB -0.876 41.147 42.059 -0.060 0.000 0.891 34 L HN 0.219 nan 8.230 nan 0.000 0.431 35 A N -0.910 121.905 122.820 -0.008 0.000 1.883 35 A HA -0.252 4.069 4.320 0.001 0.000 0.217 35 A C 2.460 180.135 177.584 0.152 0.000 1.186 35 A CA 2.499 54.597 52.037 0.101 0.000 0.624 35 A CB -1.228 17.805 19.000 0.055 0.000 0.822 35 A HN 0.666 nan 8.150 nan 0.000 0.444 36 S N 0.694 116.471 115.700 0.128 0.000 2.368 36 S HA -0.212 4.259 4.470 0.001 0.000 0.225 36 S C 2.129 176.661 174.600 -0.113 0.000 1.030 36 S CA 1.869 60.181 58.200 0.187 0.000 0.999 36 S CB -1.134 62.320 63.200 0.424 0.000 0.844 36 S HN 1.046 nan 8.310 nan 0.000 0.459 37 S N 1.551 116.884 115.700 -0.612 0.000 2.419 37 S HA -0.016 4.455 4.470 0.001 0.000 0.235 37 S C 1.677 175.890 174.600 -0.645 0.000 1.019 37 S CA 1.003 58.333 58.200 -1.449 0.000 0.982 37 S CB -0.525 61.798 63.200 -1.462 0.000 0.789 37 S HN 0.331 nan 8.310 nan 0.000 0.490 38 L N -0.208 120.819 121.223 -0.327 0.000 2.189 38 L HA 0.365 4.706 4.340 0.001 0.000 0.199 38 L C 2.312 179.010 176.870 -0.288 0.000 1.074 38 L CA 1.269 55.992 54.840 -0.195 0.000 0.783 38 L CB -1.374 40.549 42.059 -0.227 0.000 0.955 38 L HN 0.253 nan 8.230 nan 0.000 0.460 39 Y N -0.969 119.255 120.300 -0.125 0.000 2.293 39 Y HA -0.179 4.372 4.550 0.002 0.000 0.291 39 Y C 2.435 178.256 175.900 -0.132 0.000 1.137 39 Y CA 0.653 58.694 58.100 -0.099 0.000 1.202 39 Y CB -0.198 38.224 38.460 -0.065 0.000 0.990 39 Y HN 0.060 nan 8.280 nan 0.000 0.537 40 I N 0.327 120.885 120.570 -0.019 0.000 2.226 40 I HA -0.322 3.849 4.170 0.001 0.000 0.245 40 I C 1.622 177.645 176.117 -0.157 0.000 1.100 40 I CA 1.627 62.906 61.300 -0.036 0.000 1.374 40 I CB -1.176 36.852 38.000 0.048 0.000 1.057 40 I HN 0.392 nan 8.210 nan 0.000 0.413 41 N N 0.427 118.906 118.700 -0.369 0.000 2.409 41 N HA -0.023 4.718 4.740 0.001 0.000 0.179 41 N C 1.977 177.232 175.510 -0.424 0.000 1.032 41 N CA 0.417 53.152 53.050 -0.525 0.000 0.898 41 N CB 0.206 37.944 38.487 -1.248 0.000 0.971 41 N HN 0.280 nan 8.380 nan 0.000 0.441 42 I N 1.146 121.538 120.570 -0.297 0.000 2.226 42 I HA -0.249 3.921 4.170 0.001 0.000 0.245 42 I C 2.474 178.512 176.117 -0.131 0.000 1.100 42 I CA 0.762 61.984 61.300 -0.131 0.000 1.374 42 I CB -0.265 37.702 38.000 -0.056 0.000 1.057 42 I HN 0.153 nan 8.210 nan 0.000 0.413 43 A N 0.959 123.707 122.820 -0.120 0.000 1.855 43 A HA -0.130 4.191 4.320 0.001 0.000 0.215 43 A C 2.283 179.749 177.584 -0.196 0.000 1.191 43 A CA 1.235 53.203 52.037 -0.115 0.000 0.613 43 A CB -0.845 18.116 19.000 -0.066 0.000 0.829 43 A HN 0.344 nan 8.150 nan 0.000 0.442 44 L N -0.702 120.376 121.223 -0.242 0.000 2.083 44 L HA -0.211 4.130 4.340 0.001 0.000 0.209 44 L C 3.091 179.571 176.870 -0.650 0.000 1.083 44 L CA 1.073 55.694 54.840 -0.366 0.000 0.752 44 L CB -0.551 41.346 42.059 -0.270 0.000 0.899 44 L HN 0.463 nan 8.230 nan 0.000 0.433 45 A N 0.246 122.655 122.820 -0.686 0.000 1.898 45 A HA -0.104 4.216 4.320 0.001 0.000 0.216 45 A C 2.404 179.772 177.584 -0.360 0.000 1.181 45 A CA 1.653 53.306 52.037 -0.640 0.000 0.620 45 A CB -1.185 17.666 19.000 -0.248 0.000 0.819 45 A HN 0.436 nan 8.150 nan 0.000 0.442 46 G N -0.006 108.641 108.800 -0.255 0.000 2.421 46 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 46 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 46 G C 1.547 176.312 174.900 -0.225 0.000 1.171 46 G CA 1.073 46.064 45.100 -0.181 0.000 0.775 46 G HN 0.432 nan 8.290 nan 0.000 0.543 47 L N 0.761 121.826 121.223 -0.262 0.000 2.083 47 L HA -0.087 4.254 4.340 0.001 0.000 0.209 47 L C 3.195 179.818 176.870 -0.412 0.000 1.083 47 L CA 1.113 55.786 54.840 -0.277 0.000 0.752 47 L CB -0.411 41.500 42.059 -0.247 0.000 0.899 47 L HN 0.177 nan 8.230 nan 0.000 0.433 48 S N 0.255 115.623 115.700 -0.553 0.000 2.356 48 S HA -0.145 4.326 4.470 0.001 0.000 0.223 48 S C 1.977 175.966 174.600 -1.018 0.000 1.032 48 S CA 1.310 58.938 58.200 -0.953 0.000 1.005 48 S CB -0.273 62.438 63.200 -0.814 0.000 0.867 48 S HN 0.279 nan 8.310 nan 0.000 0.449 49 I N 1.508 121.798 120.570 -0.466 0.000 2.163 49 I HA -0.235 3.936 4.170 0.001 0.000 0.243 49 I C 2.134 178.172 176.117 -0.132 0.000 1.085 49 I CA 1.229 62.421 61.300 -0.181 0.000 1.347 49 I CB -0.498 37.462 38.000 -0.067 0.000 1.044 49 I HN 0.237 nan 8.210 nan 0.000 0.408 50 L N -0.150 120.977 121.223 -0.161 0.000 2.012 50 L HA -0.244 4.097 4.340 0.001 0.000 0.210 50 L C 2.616 179.464 176.870 -0.037 0.000 1.073 50 L CA 1.109 55.900 54.840 -0.082 0.000 0.748 50 L CB -0.647 41.347 42.059 -0.109 0.000 0.891 50 L HN 0.301 nan 8.230 nan 0.000 0.431 51 L N -0.744 120.381 121.223 -0.162 0.000 2.046 51 L HA -0.195 4.146 4.340 0.001 0.000 0.208 51 L C 2.312 179.307 176.870 0.209 0.000 1.077 51 L CA 1.845 56.658 54.840 -0.044 0.000 0.747 51 L CB -0.548 41.344 42.059 -0.277 0.000 0.896 51 L HN 0.004 nan 8.230 nan 0.000 0.432 52 F N -1.098 118.901 119.950 0.082 0.000 2.206 52 F HA -0.051 4.477 4.527 0.001 0.000 0.298 52 F C 2.488 178.345 175.800 0.094 0.000 1.090 52 F CA 0.891 58.953 58.000 0.102 0.000 1.323 52 F CB -1.514 37.543 39.000 0.095 0.000 1.028 52 F HN -0.089 nan 8.300 nan 0.000 0.492 53 V N -0.187 119.889 119.914 0.270 0.000 2.307 53 V HA -0.297 3.824 4.120 0.001 0.000 0.245 53 V C 2.282 178.488 176.094 0.187 0.000 1.045 53 V CA 1.713 64.125 62.300 0.186 0.000 1.024 53 V CB -0.889 31.017 31.823 0.139 0.000 0.651 53 V HN 0.266 nan 8.190 nan 0.000 0.449 54 F N 0.341 120.337 119.950 0.076 0.000 2.134 54 F HA -0.202 4.326 4.527 0.001 0.000 0.299 54 F C 2.307 178.157 175.800 0.083 0.000 1.097 54 F CA 1.843 59.880 58.000 0.061 0.000 1.264 54 F CB -0.329 38.695 39.000 0.040 0.000 1.001 54 F HN 0.046 nan 8.300 nan 0.000 0.479 55 M N -0.149 119.443 119.600 -0.014 0.000 2.149 55 M HA -0.175 4.306 4.480 0.001 0.000 0.261 55 M C 1.676 177.909 176.300 -0.112 0.000 1.064 55 M CA 2.191 57.435 55.300 -0.092 0.000 1.102 55 M CB -0.630 32.072 32.600 0.171 0.000 1.369 55 M HN 0.322 nan 8.290 nan 0.000 0.408 56 T N -2.872 111.665 114.554 -0.029 0.000 3.188 56 T HA 0.162 4.513 4.350 0.001 0.000 0.250 56 T C 1.375 176.046 174.700 -0.048 0.000 1.077 56 T CA -0.189 61.893 62.100 -0.030 0.000 0.967 56 T CB -0.188 68.692 68.868 0.019 0.000 1.006 56 T HN 0.298 nan 8.240 nan 0.000 0.552 57 R N 0.868 121.312 120.500 -0.093 0.000 2.117 57 R HA -0.027 4.313 4.340 0.001 0.000 0.243 57 R C 2.627 178.889 176.300 -0.062 0.000 1.143 57 R CA 1.541 57.598 56.100 -0.071 0.000 0.968 57 R CB -0.615 29.621 30.300 -0.107 0.000 0.863 57 R HN 0.555 nan 8.270 nan 0.000 0.444 58 G N 0.136 108.884 108.800 -0.087 0.000 2.650 58 G HA2 -0.040 3.920 3.960 0.001 0.000 0.214 58 G HA3 -0.040 3.920 3.960 0.001 0.000 0.214 58 G C 0.229 175.100 174.900 -0.049 0.000 1.136 58 G CA -0.237 44.823 45.100 -0.066 0.000 0.789 58 G HN -0.016 nan 8.290 nan 0.000 0.536 59 L N 1.113 122.309 121.223 -0.045 0.000 2.490 59 L HA 0.224 4.565 4.340 0.001 0.000 0.274 59 L C 0.709 177.565 176.870 -0.023 0.000 1.201 59 L CA 0.481 55.300 54.840 -0.035 0.000 0.869 59 L CB 1.136 43.178 42.059 -0.028 0.000 1.123 59 L HN 0.022 nan 8.230 nan 0.000 0.484 60 D N -0.113 120.274 120.400 -0.022 0.000 2.415 60 D HA 0.013 4.654 4.640 0.001 0.000 0.269 60 D C -0.135 176.159 176.300 -0.011 0.000 1.099 60 D CA 0.016 54.007 54.000 -0.014 0.000 0.865 60 D CB 0.439 41.230 40.800 -0.016 0.000 1.359 60 D HN 0.589 nan 8.370 nan 0.000 0.506 61 D N 2.338 122.729 120.400 -0.015 0.000 2.390 61 D HA 0.029 4.669 4.640 0.001 0.000 0.249 61 D C -1.246 175.050 176.300 -0.006 0.000 1.144 61 D CA -1.364 52.629 54.000 -0.011 0.000 0.880 61 D CB 1.873 42.664 40.800 -0.015 0.000 1.182 61 D HN -0.111 nan 8.370 nan 0.000 0.451 62 P HA -0.201 nan 4.420 nan 0.000 0.216 62 P C 1.261 178.563 177.300 0.003 0.000 1.150 62 P CA 1.041 64.142 63.100 0.002 0.000 0.837 62 P CB 0.228 31.930 31.700 0.003 0.000 0.786 63 R N -0.041 120.458 120.500 -0.001 0.000 2.090 63 R HA 0.021 4.362 4.340 0.001 0.000 0.228 63 R C 2.351 178.650 176.300 -0.002 0.000 1.110 63 R CA 1.265 57.364 56.100 -0.003 0.000 0.973 63 R CB -0.643 29.652 30.300 -0.008 0.000 0.869 63 R HN 0.048 nan 8.270 nan 0.000 0.440 64 A N 1.190 124.007 122.820 -0.005 0.000 1.898 64 A HA -0.143 4.177 4.320 0.001 0.000 0.216 64 A C 1.868 179.451 177.584 -0.001 0.000 1.181 64 A CA 1.398 53.432 52.037 -0.006 0.000 0.620 64 A CB -0.233 18.756 19.000 -0.018 0.000 0.819 64 A HN 0.298 nan 8.150 nan 0.000 0.442 65 K N -0.399 120.001 120.400 0.001 0.000 2.211 65 K HA 0.064 4.385 4.320 0.001 0.000 0.203 65 K C 1.871 178.482 176.600 0.018 0.000 1.050 65 K CA 0.819 57.112 56.287 0.009 0.000 0.945 65 K CB -0.264 32.242 32.500 0.010 0.000 0.732 65 K HN 0.461 nan 8.250 nan 0.000 0.451 66 L N 1.205 122.438 121.223 0.017 0.000 2.056 66 L HA -0.164 4.177 4.340 0.001 0.000 0.207 66 L C 2.143 179.030 176.870 0.029 0.000 1.078 66 L CA 1.367 56.221 54.840 0.024 0.000 0.749 66 L CB -0.149 41.921 42.059 0.018 0.000 0.901 66 L HN 0.208 nan 8.230 nan 0.000 0.433 67 I N -0.265 120.317 120.570 0.020 0.000 2.226 67 I HA -0.273 3.898 4.170 0.001 0.000 0.245 67 I C 2.755 178.888 176.117 0.027 0.000 1.100 67 I CA 1.125 62.439 61.300 0.023 0.000 1.374 67 I CB -0.452 37.557 38.000 0.015 0.000 1.057 67 I HN 0.263 nan 8.210 nan 0.000 0.413 68 A N 0.457 123.288 122.820 0.019 0.000 1.873 68 A HA -0.133 4.188 4.320 0.001 0.000 0.215 68 A C 2.413 180.025 177.584 0.046 0.000 1.186 68 A CA 1.630 53.678 52.037 0.017 0.000 0.616 68 A CB -0.924 18.084 19.000 0.014 0.000 0.823 68 A HN 0.228 nan 8.150 nan 0.000 0.442 69 V N -0.387 119.559 119.914 0.053 0.000 2.407 69 V HA -0.198 3.922 4.120 0.001 0.000 0.248 69 V C 2.788 178.932 176.094 0.085 0.000 1.055 69 V CA 2.240 64.582 62.300 0.070 0.000 1.049 69 V CB -0.740 31.119 31.823 0.059 0.000 0.662 69 V HN 0.653 nan 8.190 nan 0.000 0.455 70 S N -0.429 115.318 115.700 0.080 0.000 2.368 70 S HA -0.217 4.254 4.470 0.001 0.000 0.225 70 S C 2.089 176.766 174.600 0.129 0.000 1.030 70 S CA 2.329 60.589 58.200 0.099 0.000 0.999 70 S CB -0.345 62.911 63.200 0.093 0.000 0.844 70 S HN 0.701 nan 8.310 nan 0.000 0.459 71 T N 2.328 116.950 114.554 0.113 0.000 2.737 71 T HA 0.074 4.425 4.350 0.001 0.000 0.265 71 T C 1.722 176.519 174.700 0.162 0.000 1.038 71 T CA 1.421 63.596 62.100 0.125 0.000 1.144 71 T CB -0.349 68.521 68.868 0.003 0.000 0.866 71 T HN 0.398 nan 8.240 nan 0.000 0.434 72 I N 0.847 121.511 120.570 0.156 0.000 2.361 72 I HA -0.116 4.055 4.170 0.001 0.000 0.251 72 I C 2.090 178.342 176.117 0.225 0.000 1.133 72 I CA 1.044 62.493 61.300 0.247 0.000 1.413 72 I CB -0.382 37.743 38.000 0.209 0.000 1.073 72 I HN 0.208 nan 8.210 nan 0.000 0.424 73 L N -0.147 121.180 121.223 0.173 0.000 2.265 73 L HA -0.171 4.170 4.340 0.001 0.000 0.215 73 L C 2.463 179.439 176.870 0.177 0.000 1.117 73 L CA 0.597 55.528 54.840 0.151 0.000 0.782 73 L CB -0.405 41.726 42.059 0.121 0.000 0.914 73 L HN 0.093 nan 8.230 nan 0.000 0.441 74 V N 0.700 120.748 119.914 0.223 0.000 2.237 74 V HA -0.175 3.945 4.120 0.001 0.000 0.245 74 V C -0.193 176.077 176.094 0.293 0.000 1.046 74 V CA 2.174 64.624 62.300 0.250 0.000 1.007 74 V CB -1.686 30.319 31.823 0.303 0.000 0.638 74 V HN 0.392 nan 8.190 nan 0.000 0.445 75 P HA -0.032 nan 4.420 nan 0.000 0.225 75 P C 1.848 179.262 177.300 0.191 0.000 1.156 75 P CA 1.004 64.297 63.100 0.322 0.000 0.787 75 P CB 0.071 31.929 31.700 0.262 0.000 0.802 76 V N 0.434 120.446 119.914 0.164 0.000 2.307 76 V HA -0.182 3.938 4.120 0.001 0.000 0.245 76 V C 2.799 178.955 176.094 0.103 0.000 1.045 76 V CA 1.705 64.070 62.300 0.109 0.000 1.024 76 V CB -1.090 30.792 31.823 0.099 0.000 0.651 76 V HN -0.053 nan 8.190 nan 0.000 0.449 77 V N -0.576 119.409 119.914 0.117 0.000 2.407 77 V HA -0.243 3.878 4.120 0.001 0.000 0.248 77 V C 2.646 178.804 176.094 0.106 0.000 1.055 77 V CA 2.291 64.646 62.300 0.091 0.000 1.049 77 V CB -0.588 31.288 31.823 0.089 0.000 0.662 77 V HN 0.595 nan 8.190 nan 0.000 0.455 78 S N -0.529 115.283 115.700 0.186 0.000 2.368 78 S HA -0.168 4.303 4.470 0.001 0.000 0.225 78 S C 2.021 176.794 174.600 0.288 0.000 1.030 78 S CA 1.810 60.179 58.200 0.281 0.000 0.999 78 S CB -0.351 63.138 63.200 0.481 0.000 0.844 78 S HN 0.536 nan 8.310 nan 0.000 0.459 79 I N 1.096 121.778 120.570 0.186 0.000 2.286 79 I HA -0.162 4.009 4.170 0.001 0.000 0.248 79 I C 2.376 178.543 176.117 0.084 0.000 1.115 79 I CA 1.367 62.737 61.300 0.118 0.000 1.392 79 I CB -0.440 37.580 38.000 0.034 0.000 1.065 79 I HN 0.398 nan 8.210 nan 0.000 0.418 80 A N -0.647 122.204 122.820 0.052 0.000 1.933 80 A HA -0.230 4.091 4.320 0.001 0.000 0.218 80 A C 2.436 179.993 177.584 -0.045 0.000 1.175 80 A CA 1.984 54.022 52.037 0.003 0.000 0.628 80 A CB -0.953 18.046 19.000 -0.001 0.000 0.814 80 A HN 0.510 nan 8.150 nan 0.000 0.444 81 S N -1.534 114.130 115.700 -0.060 0.000 2.348 81 S HA -0.190 4.281 4.470 0.001 0.000 0.221 81 S C 1.913 176.341 174.600 -0.288 0.000 1.033 81 S CA 1.683 59.754 58.200 -0.215 0.000 1.010 81 S CB -0.564 62.467 63.200 -0.282 0.000 0.891 81 S HN 0.596 nan 8.310 nan 0.000 0.442 82 Y N 1.825 122.045 120.300 -0.132 0.000 2.274 82 Y HA -0.067 4.484 4.550 0.002 0.000 0.290 82 Y C 2.925 178.695 175.900 -0.216 0.000 1.145 82 Y CA 1.642 59.635 58.100 -0.178 0.000 1.203 82 Y CB -0.905 37.474 38.460 -0.135 0.000 0.984 82 Y HN 0.294 nan 8.280 nan 0.000 0.533 83 T N -1.136 113.399 114.554 -0.031 0.000 2.904 83 T HA -0.113 4.238 4.350 0.001 0.000 0.267 83 T C 2.241 176.875 174.700 -0.111 0.000 1.059 83 T CA 1.247 63.306 62.100 -0.069 0.000 1.137 83 T CB -0.723 68.125 68.868 -0.033 0.000 0.879 83 T HN 0.563 nan 8.240 nan 0.000 0.467 84 G N 1.114 109.821 108.800 -0.155 0.000 2.422 84 G HA2 -0.058 3.903 3.960 0.001 0.000 0.218 84 G HA3 -0.058 3.903 3.960 0.001 0.000 0.218 84 G C 1.451 176.189 174.900 -0.270 0.000 1.140 84 G CA 0.341 45.317 45.100 -0.208 0.000 0.775 84 G HN 0.417 nan 8.290 nan 0.000 0.545 85 L N 0.463 121.502 121.223 -0.307 0.000 2.049 85 L HA 0.081 4.422 4.340 0.001 0.000 0.203 85 L C 3.375 180.122 176.870 -0.205 0.000 1.074 85 L CA 0.956 55.601 54.840 -0.324 0.000 0.749 85 L CB -0.474 41.363 42.059 -0.371 0.000 0.907 85 L HN 0.257 nan 8.230 nan 0.000 0.439 86 A N 0.267 122.961 122.820 -0.211 0.000 1.972 86 A HA -0.208 4.113 4.320 0.001 0.000 0.219 86 A C 2.470 180.096 177.584 0.071 0.000 1.169 86 A CA 1.997 53.898 52.037 -0.227 0.000 0.635 86 A CB -0.664 17.960 19.000 -0.627 0.000 0.810 86 A HN 0.531 nan 8.150 nan 0.000 0.446 87 S N -2.147 113.591 115.700 0.064 0.000 2.489 87 S HA 0.326 4.796 4.470 0.001 0.000 0.228 87 S C 1.582 176.260 174.600 0.130 0.000 0.995 87 S CA 1.211 59.503 58.200 0.153 0.000 0.934 87 S CB -0.288 62.907 63.200 -0.009 0.000 0.771 87 S HN 1.924 nan 8.310 nan 0.000 0.522 88 G N 0.810 109.633 108.800 0.039 0.000 2.195 88 G HA2 -0.287 3.674 3.960 0.001 0.000 0.246 88 G HA3 -0.287 3.674 3.960 0.001 0.000 0.246 88 G C 0.554 175.413 174.900 -0.069 0.000 0.984 88 G CA 0.372 45.476 45.100 0.008 0.000 0.633 88 G HN 0.621 nan 8.290 nan 0.000 0.525 89 L N 1.828 122.993 121.223 -0.096 0.000 2.042 89 L HA 0.124 4.465 4.340 0.001 0.000 0.210 89 L C 2.505 179.263 176.870 -0.186 0.000 1.076 89 L CA 3.378 58.158 54.840 -0.099 0.000 0.749 89 L CB -0.437 41.562 42.059 -0.100 0.000 0.893 89 L HN 0.720 nan 8.230 nan 0.000 0.432 90 T N -2.557 111.723 114.554 -0.456 0.000 3.258 90 T HA 0.426 4.777 4.350 0.001 0.000 0.259 90 T C 0.201 174.044 174.700 -1.428 0.000 0.963 90 T CA -0.345 61.069 62.100 -1.143 0.000 0.919 90 T CB -0.795 67.374 68.868 -1.166 0.000 1.110 90 T HN 0.139 nan 8.240 nan 0.000 0.550 91 I N 0.590 120.766 120.570 -0.658 0.000 2.689 91 I HA 0.622 4.792 4.170 0.001 0.000 0.299 91 I C -0.407 175.720 176.117 0.016 0.000 1.059 91 I CA -0.889 60.164 61.300 -0.412 0.000 1.055 91 I CB 2.470 40.328 38.000 -0.236 0.000 1.243 91 I HN 0.135 nan 8.210 nan 0.000 0.425 92 S N 2.866 118.661 115.700 0.159 0.000 2.607 92 S HA 0.567 5.038 4.470 0.001 0.000 0.273 92 S C -1.022 173.612 174.600 0.056 0.000 1.148 92 S CA -0.626 57.686 58.200 0.188 0.000 0.833 92 S CB 2.588 65.980 63.200 0.319 0.000 1.130 92 S HN 0.258 nan 8.310 nan 0.000 0.470 93 V N 2.725 122.639 119.914 0.000 0.000 2.328 93 V HA 0.488 4.609 4.120 0.001 0.000 0.278 93 V C -0.742 175.331 176.094 -0.035 0.000 1.021 93 V CA -0.371 61.898 62.300 -0.051 0.000 0.838 93 V CB 0.473 32.242 31.823 -0.090 0.000 0.999 93 V HN 0.613 nan 8.190 nan 0.000 0.447 94 L N 4.160 125.359 121.223 -0.040 0.000 2.346 94 L HA 0.620 4.960 4.340 0.001 0.000 0.274 94 L C 0.055 176.882 176.870 -0.072 0.000 1.007 94 L CA -0.694 54.116 54.840 -0.050 0.000 0.818 94 L CB 2.304 44.335 42.059 -0.047 0.000 1.284 94 L HN 0.537 nan 8.230 nan 0.000 0.424 95 E N 2.891 123.051 120.200 -0.067 0.000 2.167 95 E HA 0.330 4.680 4.350 0.001 0.000 0.284 95 E C -0.619 175.919 176.600 -0.103 0.000 1.016 95 E CA -0.715 55.641 56.400 -0.073 0.000 0.817 95 E CB 1.379 31.050 29.700 -0.048 0.000 1.080 95 E HN 0.328 nan 8.360 nan 0.000 0.397 96 M N 4.366 123.869 119.600 -0.161 0.000 2.243 96 M HA 0.210 4.691 4.480 0.001 0.000 0.341 96 M C -1.896 174.331 176.300 -0.120 0.000 1.130 96 M CA -2.282 52.862 55.300 -0.260 0.000 1.162 96 M CB -0.404 31.852 32.600 -0.573 0.000 1.497 96 M HN 0.324 nan 8.290 nan 0.000 0.456 97 P HA 0.212 nan 4.420 nan 0.000 0.275 97 P C -0.923 176.393 177.300 0.027 0.000 1.266 97 P CA -0.463 62.650 63.100 0.021 0.000 0.793 97 P CB 0.279 32.038 31.700 0.099 0.000 1.074 98 A N -0.088 122.760 122.820 0.045 0.000 2.511 98 A HA 0.419 4.740 4.320 0.001 0.000 0.242 98 A C 1.442 179.059 177.584 0.054 0.000 1.069 98 A CA 0.801 52.860 52.037 0.036 0.000 0.763 98 A CB -1.481 17.543 19.000 0.041 0.000 1.001 98 A HN 0.899 nan 8.150 nan 0.000 0.498 99 G N 0.364 109.166 108.800 0.004 0.000 2.241 99 G HA2 -0.236 3.724 3.960 0.001 0.000 0.244 99 G HA3 -0.236 3.724 3.960 0.001 0.000 0.244 99 G C 0.400 175.204 174.900 -0.159 0.000 0.998 99 G CA 0.451 45.560 45.100 0.016 0.000 0.621 99 G HN 1.326 nan 8.290 nan 0.000 0.519 100 H N 0.262 119.060 119.070 -0.453 0.000 2.764 100 H HA 0.343 4.900 4.556 0.001 0.000 0.341 100 H C 1.280 176.531 175.328 -0.129 0.000 1.072 100 H CA -0.140 55.557 56.048 -0.585 0.000 1.444 100 H CB 0.160 29.671 29.762 -0.419 0.000 1.458 100 H HN 0.051 nan 8.280 nan 0.000 0.572 101 F N 2.942 122.735 119.950 -0.261 0.000 2.449 101 F HA -0.100 4.428 4.527 0.001 0.000 0.299 101 F C 2.215 178.069 175.800 0.092 0.000 1.092 101 F CA 1.225 59.197 58.000 -0.047 0.000 1.446 101 F CB -0.102 38.861 39.000 -0.062 0.000 1.084 101 F HN 0.634 nan 8.300 nan 0.000 0.567 102 A N -0.372 122.749 122.820 0.502 0.000 2.470 102 A HA 0.143 4.463 4.320 0.001 0.000 0.251 102 A C 0.645 178.317 177.584 0.148 0.000 1.245 102 A CA -0.391 51.832 52.037 0.309 0.000 0.932 102 A CB -0.743 18.434 19.000 0.296 0.000 1.037 102 A HN 0.379 nan 8.150 nan 0.000 0.522 103 E N -0.461 119.815 120.200 0.128 0.000 2.392 103 E HA 0.382 4.733 4.350 0.001 0.000 0.264 103 E C 0.834 177.442 176.600 0.014 0.000 1.024 103 E CA 0.210 56.624 56.400 0.024 0.000 0.903 103 E CB 0.237 29.942 29.700 0.007 0.000 0.963 103 E HN 0.832 nan 8.360 nan 0.000 0.432 104 G N 2.660 111.459 108.800 -0.001 0.000 2.136 104 G HA2 -0.269 3.692 3.960 0.001 0.000 0.242 104 G HA3 -0.269 3.692 3.960 0.001 0.000 0.242 104 G C -0.030 174.876 174.900 0.009 0.000 0.989 104 G CA 0.209 45.310 45.100 0.001 0.000 0.682 104 G HN 0.556 nan 8.290 nan 0.000 0.522 105 S N -0.322 115.385 115.700 0.011 0.000 2.632 105 S HA 0.784 5.255 4.470 0.001 0.000 0.271 105 S C 0.380 174.985 174.600 0.007 0.000 1.260 105 S CA 0.040 58.252 58.200 0.019 0.000 1.010 105 S CB 1.714 64.932 63.200 0.030 0.000 0.965 105 S HN 0.542 nan 8.310 nan 0.000 0.534 106 S N 0.511 116.221 115.700 0.017 0.000 2.568 106 S HA 0.456 4.927 4.470 0.001 0.000 0.293 106 S C 0.752 175.363 174.600 0.019 0.000 1.089 106 S CA -0.819 57.388 58.200 0.011 0.000 0.945 106 S CB 1.729 64.941 63.200 0.020 0.000 1.077 106 S HN 0.647 nan 8.310 nan 0.000 0.485 107 V N -0.701 119.210 119.914 -0.005 0.000 3.612 107 V HA 0.469 4.590 4.120 0.001 0.000 0.268 107 V C 0.297 176.437 176.094 0.075 0.000 1.365 107 V CA -0.208 62.088 62.300 -0.008 0.000 1.044 107 V CB -0.769 30.934 31.823 -0.201 0.000 0.820 107 V HN 0.805 nan 8.190 nan 0.000 0.444 108 M N 0.659 120.290 119.600 0.053 0.000 3.691 108 M HA -0.130 4.351 4.480 0.001 0.000 0.163 108 M C -1.031 175.345 176.300 0.127 0.000 1.457 108 M CA 0.365 55.720 55.300 0.091 0.000 0.984 108 M CB -0.963 31.713 32.600 0.126 0.000 1.313 108 M HN 0.574 nan 8.290 nan 0.000 0.471 109 L N 3.328 124.582 121.223 0.052 0.000 2.317 109 L HA 0.914 5.255 4.340 0.001 0.000 0.281 109 L C 1.171 178.083 176.870 0.070 0.000 1.024 109 L CA 1.451 56.326 54.840 0.058 0.000 0.810 109 L CB 1.340 43.368 42.059 -0.052 0.000 1.240 109 L HN 0.998 nan 8.230 nan 0.000 0.427 110 G N 3.743 112.602 108.800 0.100 0.000 2.574 110 G HA2 -0.277 3.683 3.960 0.001 0.000 0.286 110 G HA3 -0.277 3.683 3.960 0.001 0.000 0.286 110 G C 0.565 175.502 174.900 0.063 0.000 1.212 110 G CA 0.095 45.240 45.100 0.075 0.000 0.979 110 G HN 1.428 nan 8.290 nan 0.000 0.557 111 G N 0.087 108.914 108.800 0.045 0.000 3.523 111 G HA2 0.522 4.483 3.960 0.001 0.000 0.270 111 G HA3 0.522 4.483 3.960 0.001 0.000 0.270 111 G C 0.217 175.136 174.900 0.032 0.000 1.134 111 G CA 0.979 46.102 45.100 0.037 0.000 0.825 111 G HN 0.621 nan 8.290 nan 0.000 0.534 112 E N -0.208 120.012 120.200 0.033 0.000 2.429 112 E HA 0.233 4.584 4.350 0.001 0.000 0.276 112 E C -1.278 175.338 176.600 0.027 0.000 0.953 112 E CA -0.710 55.705 56.400 0.026 0.000 0.787 112 E CB 1.992 31.703 29.700 0.018 0.000 1.307 112 E HN 0.220 nan 8.360 nan 0.000 0.458 113 E N 1.193 121.406 120.200 0.021 0.000 2.200 113 E HA 0.386 4.737 4.350 0.001 0.000 0.283 113 E C -1.142 175.461 176.600 0.006 0.000 1.015 113 E CA -0.471 55.941 56.400 0.020 0.000 0.819 113 E CB 1.062 30.775 29.700 0.021 0.000 1.081 113 E HN 0.093 nan 8.360 nan 0.000 0.397 114 V N 4.476 124.386 119.914 -0.006 0.000 2.495 114 V HA 0.188 4.308 4.120 0.001 0.000 0.298 114 V C -0.524 175.554 176.094 -0.027 0.000 1.031 114 V CA -0.950 61.337 62.300 -0.021 0.000 0.871 114 V CB 1.801 33.601 31.823 -0.038 0.000 0.988 114 V HN 0.769 nan 8.190 nan 0.000 0.432 115 D N 2.758 123.144 120.400 -0.023 0.000 2.372 115 D HA 0.604 5.245 4.640 0.001 0.000 0.243 115 D C 0.643 176.920 176.300 -0.038 0.000 1.121 115 D CA 1.622 55.608 54.000 -0.024 0.000 0.898 115 D CB 1.243 42.032 40.800 -0.018 0.000 1.202 115 D HN 1.056 nan 8.370 nan 0.000 0.428 116 G N -0.768 108.008 108.800 -0.040 0.000 2.318 116 G HA2 0.256 4.217 3.960 0.001 0.000 0.367 116 G HA3 0.256 4.217 3.960 0.001 0.000 0.367 116 G C -1.187 173.679 174.900 -0.058 0.000 1.260 116 G CA -0.433 44.634 45.100 -0.056 0.000 1.055 116 G HN 1.054 nan 8.290 nan 0.000 0.484 117 V N -3.016 116.856 119.914 -0.071 0.000 2.925 117 V HA 0.826 4.947 4.120 0.001 0.000 0.311 117 V C 0.305 176.351 176.094 -0.079 0.000 1.104 117 V CA -0.996 61.267 62.300 -0.062 0.000 0.954 117 V CB 1.673 33.466 31.823 -0.049 0.000 1.022 117 V HN 1.470 nan 8.190 nan 0.000 0.427 118 V N 2.987 122.843 119.914 -0.096 0.000 2.421 118 V HA 0.258 4.379 4.120 0.001 0.000 0.271 118 V C 0.739 176.811 176.094 -0.036 0.000 1.031 118 V CA 0.551 62.781 62.300 -0.117 0.000 1.032 118 V CB 0.494 32.215 31.823 -0.170 0.000 1.009 118 V HN 1.041 nan 8.190 nan 0.000 0.477 119 T N 7.434 121.986 114.554 -0.004 0.000 2.753 119 T HA 0.421 4.772 4.350 0.001 0.000 0.297 119 T C 0.339 175.043 174.700 0.005 0.000 0.981 119 T CA -0.285 61.853 62.100 0.063 0.000 0.956 119 T CB 0.586 69.544 68.868 0.150 0.000 0.936 119 T HN 0.520 nan 8.240 nan 0.000 0.463 120 M N 4.227 123.763 119.600 -0.106 0.000 3.561 120 M HA 0.184 4.665 4.480 0.001 0.000 0.230 120 M C 1.275 177.212 176.300 -0.604 0.000 1.387 120 M CA -0.587 54.490 55.300 -0.371 0.000 1.570 120 M CB -0.024 32.386 32.600 -0.317 0.000 1.057 120 M HN 0.778 nan 8.290 nan 0.000 0.607 121 W N -0.518 120.576 121.300 -0.342 0.000 2.468 121 W HA 0.046 4.707 4.660 0.002 0.000 0.262 121 W C 1.087 177.274 176.519 -0.553 0.000 1.241 121 W CA 0.865 57.994 57.345 -0.360 0.000 1.232 121 W CB -1.204 28.208 29.460 -0.080 0.000 1.124 121 W HN 0.556 nan 8.180 nan 0.000 0.597 122 G N 1.661 109.825 108.800 -1.060 0.000 2.479 122 G HA2 -0.275 3.686 3.960 0.001 0.000 0.220 122 G HA3 -0.275 3.686 3.960 0.001 0.000 0.220 122 G C 1.855 176.268 174.900 -0.812 0.000 1.115 122 G CA 0.849 45.405 45.100 -0.907 0.000 0.757 122 G HN 0.266 nan 8.290 nan 0.000 0.560 123 R N -0.772 119.061 120.500 -1.112 0.000 2.062 123 R HA -0.054 4.287 4.340 0.001 0.000 0.231 123 R C 2.351 177.534 176.300 -1.863 0.000 1.136 123 R CA 1.486 56.728 56.100 -1.429 0.000 0.948 123 R CB -0.535 28.813 30.300 -1.587 0.000 0.845 123 R HN 0.467 nan 8.270 nan 0.000 0.430 124 Y N 0.843 120.344 120.300 -1.332 0.000 2.207 124 Y HA -0.197 4.353 4.550 0.001 0.000 0.287 124 Y C 2.165 177.769 175.900 -0.493 0.000 1.156 124 Y CA 0.491 57.984 58.100 -1.011 0.000 1.182 124 Y CB -0.902 37.269 38.460 -0.483 0.000 0.979 124 Y HN 0.054 nan 8.280 nan 0.000 0.521 125 L N 0.416 121.494 121.223 -0.242 0.000 2.017 125 L HA -0.156 4.184 4.340 0.001 0.000 0.208 125 L C 2.401 179.198 176.870 -0.123 0.000 1.073 125 L CA 2.666 57.450 54.840 -0.093 0.000 0.745 125 L CB -1.277 40.804 42.059 0.037 0.000 0.894 125 L HN 0.434 nan 8.230 nan 0.000 0.432 126 T N -4.905 109.513 114.554 -0.228 0.000 3.055 126 T HA -0.149 4.202 4.350 0.001 0.000 0.265 126 T C 1.651 176.354 174.700 0.004 0.000 1.111 126 T CA 0.449 62.475 62.100 -0.124 0.000 1.118 126 T CB -0.736 68.034 68.868 -0.163 0.000 0.909 126 T HN 0.401 nan 8.240 nan 0.000 0.501 127 W N 2.141 123.332 121.300 -0.182 0.000 2.374 127 W HA 0.300 4.961 4.660 0.001 0.000 0.288 127 W C 2.793 179.204 176.519 -0.180 0.000 1.218 127 W CA -0.130 57.074 57.345 -0.235 0.000 1.245 127 W CB -1.310 27.966 29.460 -0.308 0.000 1.126 127 W HN 0.444 nan 8.180 nan 0.000 0.545 128 A N -0.517 122.359 122.820 0.092 0.000 2.125 128 A HA -0.059 4.262 4.320 0.001 0.000 0.219 128 A C 2.032 179.632 177.584 0.026 0.000 1.156 128 A CA 1.244 53.301 52.037 0.034 0.000 0.671 128 A CB -0.558 18.447 19.000 0.007 0.000 0.794 128 A HN 0.300 nan 8.150 nan 0.000 0.459 129 L N -1.189 120.055 121.223 0.034 0.000 2.467 129 L HA 0.009 4.350 4.340 0.001 0.000 0.213 129 L C 2.759 179.662 176.870 0.055 0.000 1.053 129 L CA 0.998 55.861 54.840 0.038 0.000 0.847 129 L CB -0.268 41.809 42.059 0.030 0.000 1.075 129 L HN 0.451 nan 8.230 nan 0.000 0.479 130 S N -0.723 115.011 115.700 0.057 0.000 2.377 130 S HA -0.138 4.333 4.470 0.001 0.000 0.223 130 S C 2.044 176.662 174.600 0.030 0.000 1.030 130 S CA 1.179 59.416 58.200 0.062 0.000 0.970 130 S CB -0.849 62.394 63.200 0.073 0.000 0.830 130 S HN 0.483 nan 8.310 nan 0.000 0.473 131 T N 0.491 115.016 114.554 -0.048 0.000 2.867 131 T HA 0.083 4.434 4.350 0.001 0.000 0.268 131 T C -0.813 173.969 174.700 0.137 0.000 1.057 131 T CA 0.884 62.943 62.100 -0.069 0.000 1.136 131 T CB -1.829 66.826 68.868 -0.355 0.000 0.874 131 T HN 0.349 nan 8.240 nan 0.000 0.466 132 P HA 0.082 nan 4.420 nan 0.000 0.221 132 P C 1.651 179.048 177.300 0.161 0.000 1.150 132 P CA 0.770 63.956 63.100 0.143 0.000 0.800 132 P CB -0.142 31.612 31.700 0.090 0.000 0.787 133 M N -1.652 118.034 119.600 0.145 0.000 2.200 133 M HA -0.019 4.462 4.480 0.001 0.000 0.265 133 M C 2.111 178.532 176.300 0.201 0.000 1.066 133 M CA 1.262 56.655 55.300 0.156 0.000 1.127 133 M CB -1.239 31.447 32.600 0.143 0.000 1.379 133 M HN -0.000 nan 8.290 nan 0.000 0.420 134 I N -0.032 120.669 120.570 0.217 0.000 2.226 134 I HA -0.296 3.875 4.170 0.001 0.000 0.245 134 I C 2.154 178.432 176.117 0.268 0.000 1.100 134 I CA 0.856 62.302 61.300 0.245 0.000 1.374 134 I CB -0.288 37.809 38.000 0.163 0.000 1.057 134 I HN 0.171 nan 8.210 nan 0.000 0.413 135 L N 0.021 121.417 121.223 0.288 0.000 2.093 135 L HA -0.167 4.174 4.340 0.001 0.000 0.208 135 L C 2.256 179.300 176.870 0.290 0.000 1.085 135 L CA 1.571 56.626 54.840 0.357 0.000 0.755 135 L CB -0.977 41.308 42.059 0.377 0.000 0.904 135 L HN 0.238 nan 8.230 nan 0.000 0.435 136 L N -0.981 120.367 121.223 0.208 0.000 2.017 136 L HA -0.219 4.121 4.340 0.001 0.000 0.208 136 L C 2.478 179.382 176.870 0.057 0.000 1.073 136 L CA 1.549 56.462 54.840 0.122 0.000 0.745 136 L CB -0.297 41.832 42.059 0.117 0.000 0.894 136 L HN 0.298 nan 8.230 nan 0.000 0.432 137 A N -0.146 122.743 122.820 0.115 0.000 1.902 137 A HA -0.195 4.126 4.320 0.001 0.000 0.217 137 A C 2.165 179.788 177.584 0.065 0.000 1.181 137 A CA 1.397 53.493 52.037 0.097 0.000 0.623 137 A CB -0.670 18.430 19.000 0.165 0.000 0.818 137 A HN 0.467 nan 8.150 nan 0.000 0.443 138 L N -0.795 120.514 121.223 0.142 0.000 2.017 138 L HA -0.128 4.212 4.340 0.001 0.000 0.208 138 L C 2.870 179.585 176.870 -0.259 0.000 1.073 138 L CA 1.177 56.111 54.840 0.158 0.000 0.745 138 L CB -0.817 41.474 42.059 0.387 0.000 0.894 138 L HN 0.503 nan 8.230 nan 0.000 0.432 139 G N -0.087 108.259 108.800 -0.758 0.000 2.440 139 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 139 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 139 G C 1.624 176.038 174.900 -0.811 0.000 1.154 139 G CA 0.595 44.712 45.100 -1.638 0.000 0.767 139 G HN 0.217 nan 8.290 nan 0.000 0.552 140 L N -0.390 120.598 121.223 -0.391 0.000 2.017 140 L HA -0.027 4.314 4.340 0.001 0.000 0.208 140 L C 2.701 179.448 176.870 -0.204 0.000 1.073 140 L CA 0.619 55.323 54.840 -0.227 0.000 0.745 140 L CB -0.455 41.542 42.059 -0.104 0.000 0.894 140 L HN 0.242 nan 8.230 nan 0.000 0.432 141 L N 0.476 121.604 121.223 -0.158 0.000 2.043 141 L HA -0.192 4.149 4.340 0.001 0.000 0.212 141 L C 2.378 179.145 176.870 -0.171 0.000 1.075 141 L CA 2.102 56.890 54.840 -0.087 0.000 0.752 141 L CB -0.608 41.453 42.059 0.004 0.000 0.891 141 L HN 0.159 nan 8.230 nan 0.000 0.432 142 A N -0.982 121.619 122.820 -0.365 0.000 2.235 142 A HA 0.354 4.674 4.320 0.001 0.000 0.208 142 A C 1.589 178.923 177.584 -0.417 0.000 1.172 142 A CA 0.579 52.283 52.037 -0.556 0.000 0.786 142 A CB -1.165 17.174 19.000 -1.101 0.000 0.804 142 A HN 0.916 nan 8.150 nan 0.000 0.479 143 G N 0.022 108.630 108.800 -0.321 0.000 2.246 143 G HA2 -0.216 3.745 3.960 0.001 0.000 0.273 143 G HA3 -0.216 3.745 3.960 0.001 0.000 0.273 143 G C 0.315 175.082 174.900 -0.221 0.000 1.055 143 G CA 0.648 45.619 45.100 -0.216 0.000 0.851 143 G HN 1.185 nan 8.290 nan 0.000 0.500 144 S N -0.307 115.186 115.700 -0.344 0.000 2.576 144 S HA 0.465 4.936 4.470 0.001 0.000 0.276 144 S C 1.105 175.677 174.600 -0.048 0.000 1.339 144 S CA 0.290 58.361 58.200 -0.217 0.000 1.039 144 S CB 0.378 63.319 63.200 -0.432 0.000 0.902 144 S HN 1.061 nan 8.310 nan 0.000 0.516 145 N N 3.044 121.775 118.700 0.052 0.000 2.364 145 N HA 0.412 5.153 4.740 0.001 0.000 0.264 145 N C 1.001 176.572 175.510 0.101 0.000 1.263 145 N CA 0.001 53.085 53.050 0.057 0.000 0.959 145 N CB -0.090 38.433 38.487 0.060 0.000 1.204 145 N HN 0.537 nan 8.380 nan 0.000 0.550 146 A N -0.619 122.252 122.820 0.086 0.000 1.969 146 A HA -0.103 4.218 4.320 0.001 0.000 0.218 146 A C 1.947 179.634 177.584 0.171 0.000 1.169 146 A CA 1.693 53.799 52.037 0.116 0.000 0.635 146 A CB -1.425 17.616 19.000 0.069 0.000 0.810 146 A HN 0.790 nan 8.150 nan 0.000 0.445 147 T N 0.230 114.867 114.554 0.137 0.000 2.708 147 T HA -0.143 4.208 4.350 0.001 0.000 0.266 147 T C 1.895 176.749 174.700 0.256 0.000 1.037 147 T CA 1.818 64.012 62.100 0.157 0.000 1.146 147 T CB -0.194 68.732 68.868 0.097 0.000 0.865 147 T HN 0.574 nan 8.240 nan 0.000 0.435 148 K N 0.310 120.867 120.400 0.262 0.000 2.155 148 K HA 0.067 4.388 4.320 0.001 0.000 0.203 148 K C 2.082 178.930 176.600 0.414 0.000 1.052 148 K CA 0.520 56.988 56.287 0.302 0.000 0.948 148 K CB -0.185 32.550 32.500 0.391 0.000 0.728 148 K HN 0.108 nan 8.250 nan 0.000 0.448 149 L N 0.445 121.943 121.223 0.459 0.000 2.056 149 L HA -0.102 4.239 4.340 0.001 0.000 0.207 149 L C 2.033 179.119 176.870 0.360 0.000 1.078 149 L CA 1.456 56.573 54.840 0.463 0.000 0.749 149 L CB -0.809 41.428 42.059 0.298 0.000 0.901 149 L HN 0.077 nan 8.230 nan 0.000 0.433 150 F N 0.051 120.111 119.950 0.184 0.000 2.134 150 F HA -0.239 4.288 4.527 0.000 0.000 0.299 150 F C 2.313 178.210 175.800 0.162 0.000 1.097 150 F CA 2.041 60.126 58.000 0.142 0.000 1.264 150 F CB -0.368 38.697 39.000 0.107 0.000 1.001 150 F HN 0.051 nan 8.300 nan 0.000 0.479 151 T N 0.619 115.385 114.554 0.354 0.000 2.708 151 T HA -0.145 4.205 4.350 0.001 0.000 0.266 151 T C 2.225 177.067 174.700 0.236 0.000 1.037 151 T CA 1.388 63.672 62.100 0.306 0.000 1.146 151 T CB -0.848 68.178 68.868 0.264 0.000 0.865 151 T HN 0.377 nan 8.240 nan 0.000 0.435 152 A N 1.157 124.067 122.820 0.149 0.000 1.877 152 A HA -0.025 4.296 4.320 0.001 0.000 0.216 152 A C 2.310 179.978 177.584 0.139 0.000 1.186 152 A CA 1.291 53.382 52.037 0.090 0.000 0.620 152 A CB -0.805 18.203 19.000 0.014 0.000 0.822 152 A HN 0.513 nan 8.150 nan 0.000 0.443 153 I N 0.241 120.881 120.570 0.117 0.000 2.252 153 I HA -0.228 3.943 4.170 0.001 0.000 0.245 153 I C 2.868 178.949 176.117 -0.059 0.000 1.102 153 I CA 1.816 63.150 61.300 0.057 0.000 1.385 153 I CB -0.590 37.442 38.000 0.053 0.000 1.064 153 I HN 0.560 nan 8.210 nan 0.000 0.414 154 T N -0.972 113.449 114.554 -0.221 0.000 2.777 154 T HA -0.152 4.199 4.350 0.001 0.000 0.266 154 T C 1.691 176.197 174.700 -0.322 0.000 1.040 154 T CA 1.174 63.049 62.100 -0.374 0.000 1.141 154 T CB -0.791 67.665 68.868 -0.686 0.000 0.868 154 T HN 0.145 nan 8.240 nan 0.000 0.444 155 F N 2.051 121.949 119.950 -0.087 0.000 2.407 155 F HA 0.160 4.688 4.527 0.002 0.000 0.299 155 F C 2.214 178.017 175.800 0.005 0.000 1.097 155 F CA 0.759 58.739 58.000 -0.033 0.000 1.422 155 F CB -0.434 38.553 39.000 -0.022 0.000 1.067 155 F HN 0.262 nan 8.300 nan 0.000 0.539 156 D N 0.358 120.854 120.400 0.161 0.000 2.123 156 D HA -0.139 4.502 4.640 0.001 0.000 0.200 156 D C 2.156 178.486 176.300 0.051 0.000 0.976 156 D CA 1.190 55.279 54.000 0.148 0.000 0.831 156 D CB -0.115 40.799 40.800 0.191 0.000 0.974 156 D HN 0.253 nan 8.370 nan 0.000 0.469 157 I N 0.528 121.098 120.570 -0.000 0.000 2.286 157 I HA -0.197 3.973 4.170 0.001 0.000 0.248 157 I C 2.463 178.551 176.117 -0.049 0.000 1.115 157 I CA 0.975 62.255 61.300 -0.033 0.000 1.392 157 I CB -0.306 37.656 38.000 -0.064 0.000 1.065 157 I HN 0.093 nan 8.210 nan 0.000 0.418 158 A N 0.636 123.411 122.820 -0.075 0.000 1.902 158 A HA -0.258 4.063 4.320 0.001 0.000 0.217 158 A C 2.418 179.989 177.584 -0.022 0.000 1.181 158 A CA 1.770 53.766 52.037 -0.069 0.000 0.623 158 A CB -0.634 18.287 19.000 -0.132 0.000 0.818 158 A HN 0.474 nan 8.150 nan 0.000 0.443 159 M N -0.561 119.043 119.600 0.008 0.000 2.080 159 M HA -0.213 4.268 4.480 0.001 0.000 0.260 159 M C 2.154 178.412 176.300 -0.070 0.000 1.068 159 M CA 2.348 57.637 55.300 -0.019 0.000 1.109 159 M CB -0.489 32.116 32.600 0.008 0.000 1.342 159 M HN 0.469 nan 8.290 nan 0.000 0.405 160 C N -0.186 119.091 119.300 -0.040 0.000 2.446 160 C HA -0.077 4.384 4.460 0.001 0.000 0.277 160 C C 2.702 177.669 174.990 -0.038 0.000 1.275 160 C CA 0.802 59.822 59.018 0.003 0.000 1.727 160 C CB -0.911 26.856 27.740 0.046 0.000 2.010 160 C HN 0.538 nan 8.230 nan 0.000 0.486 161 V N 1.618 121.495 119.914 -0.062 0.000 2.427 161 V HA -0.161 3.960 4.120 0.001 0.000 0.248 161 V C 2.604 178.589 176.094 -0.182 0.000 1.051 161 V CA 2.474 64.712 62.300 -0.103 0.000 1.048 161 V CB -1.235 30.540 31.823 -0.080 0.000 0.666 161 V HN 0.793 nan 8.190 nan 0.000 0.456 162 T N -1.907 112.569 114.554 -0.131 0.000 3.023 162 T HA 0.012 4.363 4.350 0.001 0.000 0.266 162 T C 1.880 176.427 174.700 -0.255 0.000 1.093 162 T CA 1.110 63.134 62.100 -0.127 0.000 1.129 162 T CB -0.243 68.687 68.868 0.103 0.000 0.899 162 T HN 0.452 nan 8.240 nan 0.000 0.491 163 G N 1.577 110.224 108.800 -0.255 0.000 2.396 163 G HA2 0.017 3.978 3.960 0.001 0.000 0.214 163 G HA3 0.017 3.978 3.960 0.001 0.000 0.214 163 G C 1.380 176.042 174.900 -0.397 0.000 1.166 163 G CA 0.655 45.536 45.100 -0.365 0.000 0.793 163 G HN 0.460 nan 8.290 nan 0.000 0.533 164 L N 1.452 122.511 121.223 -0.273 0.000 2.046 164 L HA 0.177 4.518 4.340 0.001 0.000 0.208 164 L C 2.949 179.626 176.870 -0.322 0.000 1.077 164 L CA 2.177 56.915 54.840 -0.171 0.000 0.747 164 L CB -0.615 41.398 42.059 -0.077 0.000 0.896 164 L HN 0.207 nan 8.230 nan 0.000 0.432 165 A N -0.350 122.126 122.820 -0.574 0.000 1.933 165 A HA -0.072 4.249 4.320 0.001 0.000 0.218 165 A C 2.471 179.475 177.584 -0.966 0.000 1.175 165 A CA 1.736 53.175 52.037 -0.996 0.000 0.628 165 A CB -1.169 16.640 19.000 -1.985 0.000 0.814 165 A HN 0.599 nan 8.150 nan 0.000 0.444 166 A N -0.079 122.321 122.820 -0.700 0.000 1.877 166 A HA 0.137 4.458 4.320 0.001 0.000 0.216 166 A C 2.490 180.099 177.584 0.041 0.000 1.186 166 A CA 2.155 54.067 52.037 -0.208 0.000 0.620 166 A CB -1.008 17.931 19.000 -0.101 0.000 0.822 166 A HN 1.086 nan 8.150 nan 0.000 0.443 167 A N -1.311 121.540 122.820 0.051 0.000 2.015 167 A HA 0.113 4.434 4.320 0.001 0.000 0.219 167 A C 1.822 179.415 177.584 0.015 0.000 1.163 167 A CA 1.409 53.515 52.037 0.114 0.000 0.646 167 A CB -0.330 18.744 19.000 0.123 0.000 0.806 167 A HN 0.381 nan 8.150 nan 0.000 0.448 168 L N -0.132 121.037 121.223 -0.091 0.000 2.492 168 L HA 0.087 4.428 4.340 0.001 0.000 0.223 168 L C 0.566 177.377 176.870 -0.100 0.000 1.132 168 L CA 0.979 55.736 54.840 -0.140 0.000 0.850 168 L CB -0.626 41.283 42.059 -0.251 0.000 0.966 168 L HN 0.114 nan 8.230 nan 0.000 0.454 169 T N -0.503 114.020 114.554 -0.052 0.000 2.737 169 T HA 0.212 4.563 4.350 0.001 0.000 0.296 169 T C 1.280 176.020 174.700 0.065 0.000 0.922 169 T CA 0.357 62.494 62.100 0.062 0.000 1.079 169 T CB 0.605 69.612 68.868 0.232 0.000 0.892 169 T HN 0.342 nan 8.240 nan 0.000 0.514 170 T N -1.446 113.133 114.554 0.041 0.000 3.044 170 T HA 0.063 4.414 4.350 0.001 0.000 0.260 170 T C 2.066 176.793 174.700 0.046 0.000 1.019 170 T CA 0.176 62.286 62.100 0.018 0.000 0.921 170 T CB 0.037 68.892 68.868 -0.021 0.000 1.053 170 T HN 0.488 nan 8.240 nan 0.000 0.533 171 S N 1.271 117.018 115.700 0.077 0.000 2.395 171 S HA 0.182 4.653 4.470 0.001 0.000 0.225 171 S C 0.963 175.625 174.600 0.103 0.000 1.027 171 S CA 0.308 58.556 58.200 0.078 0.000 0.965 171 S CB -0.242 63.007 63.200 0.080 0.000 0.812 171 S HN 0.525 nan 8.310 nan 0.000 0.482 172 S N -0.621 115.168 115.700 0.150 0.000 2.575 172 S HA 0.374 4.845 4.470 0.001 0.000 0.278 172 S C 0.178 174.953 174.600 0.292 0.000 1.139 172 S CA -0.718 57.594 58.200 0.188 0.000 0.954 172 S CB 1.092 64.382 63.200 0.149 0.000 1.054 172 S HN 0.468 nan 8.310 nan 0.000 0.483 173 H N 3.215 122.413 119.070 0.213 0.000 2.387 173 H HA -0.055 4.502 4.556 0.001 0.000 0.299 173 H C 1.688 177.250 175.328 0.389 0.000 1.090 173 H CA 1.741 57.980 56.048 0.319 0.000 1.332 173 H CB 0.189 30.153 29.762 0.337 0.000 1.386 173 H HN 0.540 nan 8.280 nan 0.000 0.516 174 L N 0.487 121.898 121.223 0.314 0.000 2.083 174 L HA -0.185 4.156 4.340 0.001 0.000 0.209 174 L C 2.220 179.254 176.870 0.273 0.000 1.083 174 L CA 1.293 56.272 54.840 0.233 0.000 0.752 174 L CB -0.457 41.676 42.059 0.123 0.000 0.899 174 L HN 0.335 nan 8.230 nan 0.000 0.433 175 M N -0.963 118.782 119.600 0.242 0.000 2.159 175 M HA -0.181 4.300 4.480 0.001 0.000 0.263 175 M C 2.393 178.932 176.300 0.399 0.000 1.063 175 M CA 1.491 56.938 55.300 0.245 0.000 1.110 175 M CB -0.987 31.741 32.600 0.213 0.000 1.374 175 M HN 0.278 nan 8.290 nan 0.000 0.411 176 R N -1.161 119.572 120.500 0.389 0.000 2.083 176 R HA -0.204 4.137 4.340 0.001 0.000 0.237 176 R C 2.081 178.507 176.300 0.211 0.000 1.137 176 R CA 1.990 58.285 56.100 0.326 0.000 0.951 176 R CB -0.444 29.970 30.300 0.189 0.000 0.851 176 R HN 0.441 nan 8.270 nan 0.000 0.434 177 W N -0.619 120.878 121.300 0.328 0.000 2.519 177 W HA -0.057 4.604 4.660 0.002 0.000 0.266 177 W C 1.896 178.570 176.519 0.258 0.000 1.253 177 W CA -0.167 57.311 57.345 0.221 0.000 1.274 177 W CB -0.225 29.279 29.460 0.072 0.000 1.114 177 W HN 0.031 nan 8.180 nan 0.000 0.596 178 F N -0.829 119.285 119.950 0.273 0.000 2.163 178 F HA -0.089 4.439 4.527 0.001 0.000 0.297 178 F C 1.717 177.584 175.800 0.112 0.000 1.094 178 F CA 1.361 59.431 58.000 0.116 0.000 1.290 178 F CB -0.901 38.072 39.000 -0.044 0.000 1.017 178 F HN -0.164 nan 8.300 nan 0.000 0.483 179 W N -1.041 120.281 121.300 0.037 0.000 2.335 179 W HA -0.256 4.404 4.660 0.000 0.000 0.311 179 W C 2.518 178.937 176.519 -0.167 0.000 1.213 179 W CA 1.766 59.038 57.345 -0.122 0.000 1.274 179 W CB -1.126 28.302 29.460 -0.052 0.000 1.148 179 W HN 0.153 nan 8.180 nan 0.000 0.498 180 Y N 1.036 121.334 120.300 -0.003 0.000 2.151 180 Y HA -0.329 4.222 4.550 0.001 0.000 0.284 180 Y C 2.314 178.171 175.900 -0.072 0.000 1.166 180 Y CA 2.380 60.361 58.100 -0.198 0.000 1.163 180 Y CB -0.855 37.454 38.460 -0.252 0.000 0.974 180 Y HN -0.072 nan 8.280 nan 0.000 0.511 181 A N 0.276 123.215 122.820 0.197 0.000 1.877 181 A HA -0.165 4.156 4.320 0.001 0.000 0.216 181 A C 2.304 179.838 177.584 -0.083 0.000 1.186 181 A CA 1.911 54.001 52.037 0.089 0.000 0.620 181 A CB -1.120 17.939 19.000 0.099 0.000 0.822 181 A HN 0.570 nan 8.150 nan 0.000 0.443 182 I N -0.689 119.755 120.570 -0.211 0.000 2.208 182 I HA -0.245 3.926 4.170 0.001 0.000 0.245 182 I C 2.846 178.914 176.117 -0.083 0.000 1.097 182 I CA 1.578 62.760 61.300 -0.196 0.000 1.363 182 I CB -0.310 37.527 38.000 -0.271 0.000 1.051 182 I HN 0.411 nan 8.210 nan 0.000 0.413 183 S N -0.011 115.625 115.700 -0.107 0.000 2.359 183 S HA -0.224 4.246 4.470 0.001 0.000 0.224 183 S C 2.259 176.797 174.600 -0.103 0.000 1.035 183 S CA 1.739 59.859 58.200 -0.133 0.000 1.018 183 S CB -0.373 62.658 63.200 -0.282 0.000 0.876 183 S HN 0.527 nan 8.310 nan 0.000 0.448 184 C N 1.548 120.758 119.300 -0.151 0.000 2.425 184 C HA 0.055 4.516 4.460 0.001 0.000 0.277 184 C C 3.045 178.079 174.990 0.073 0.000 1.280 184 C CA 0.571 59.581 59.018 -0.012 0.000 1.744 184 C CB -1.718 26.009 27.740 -0.021 0.000 1.989 184 C HN 0.730 nan 8.230 nan 0.000 0.491 185 A N -0.912 121.921 122.820 0.023 0.000 1.933 185 A HA -0.220 4.101 4.320 0.001 0.000 0.218 185 A C 2.115 179.724 177.584 0.041 0.000 1.175 185 A CA 2.196 54.242 52.037 0.015 0.000 0.628 185 A CB -1.012 17.987 19.000 -0.002 0.000 0.814 185 A HN 0.677 nan 8.150 nan 0.000 0.444 186 C N -1.950 117.415 119.300 0.108 0.000 2.440 186 C HA -0.023 4.438 4.460 0.001 0.000 0.278 186 C C 2.360 177.479 174.990 0.215 0.000 1.295 186 C CA 0.754 59.898 59.018 0.210 0.000 1.738 186 C CB -1.564 26.317 27.740 0.235 0.000 1.987 186 C HN 0.675 nan 8.230 nan 0.000 0.492 187 F N 3.116 123.070 119.950 0.007 0.000 2.171 187 F HA -0.093 4.434 4.527 0.001 0.000 0.300 187 F C 2.037 177.831 175.800 -0.011 0.000 1.090 187 F CA 1.710 59.719 58.000 0.016 0.000 1.293 187 F CB -0.788 38.209 39.000 -0.005 0.000 1.013 187 F HN 0.359 nan 8.300 nan 0.000 0.486 188 I N -1.678 118.865 120.570 -0.046 0.000 2.454 188 I HA -0.154 4.016 4.170 0.001 0.000 0.254 188 I C 1.901 177.926 176.117 -0.152 0.000 1.156 188 I CA 1.420 62.610 61.300 -0.184 0.000 1.433 188 I CB -1.451 36.474 38.000 -0.126 0.000 1.082 188 I HN -0.074 nan 8.210 nan 0.000 0.432 189 V N 0.784 120.608 119.914 -0.151 0.000 2.307 189 V HA -0.211 3.910 4.120 0.001 0.000 0.245 189 V C 2.696 178.707 176.094 -0.139 0.000 1.045 189 V CA 1.941 64.098 62.300 -0.239 0.000 1.024 189 V CB -0.589 30.930 31.823 -0.508 0.000 0.651 189 V HN 0.438 nan 8.190 nan 0.000 0.449 190 V N -0.171 119.710 119.914 -0.054 0.000 2.343 190 V HA -0.257 3.863 4.120 0.001 0.000 0.247 190 V C 2.319 178.296 176.094 -0.194 0.000 1.051 190 V CA 1.934 64.192 62.300 -0.070 0.000 1.036 190 V CB -0.577 31.323 31.823 0.128 0.000 0.654 190 V HN 0.439 nan 8.190 nan 0.000 0.451 191 L N -1.339 119.744 121.223 -0.234 0.000 2.083 191 L HA -0.216 4.125 4.340 0.001 0.000 0.209 191 L C 2.478 179.212 176.870 -0.227 0.000 1.083 191 L CA 1.970 56.624 54.840 -0.311 0.000 0.752 191 L CB -0.655 41.125 42.059 -0.465 0.000 0.899 191 L HN 0.419 nan 8.230 nan 0.000 0.433 192 Y N 0.692 120.827 120.300 -0.275 0.000 2.200 192 Y HA -0.226 4.325 4.550 0.001 0.000 0.290 192 Y C 2.377 178.117 175.900 -0.266 0.000 1.137 192 Y CA 1.488 59.447 58.100 -0.235 0.000 1.163 192 Y CB -0.098 38.230 38.460 -0.219 0.000 0.988 192 Y HN -0.003 nan 8.280 nan 0.000 0.518 193 I N -0.391 120.060 120.570 -0.200 0.000 2.226 193 I HA -0.334 3.837 4.170 0.001 0.000 0.245 193 I C 2.273 178.032 176.117 -0.597 0.000 1.100 193 I CA 1.253 62.263 61.300 -0.484 0.000 1.374 193 I CB -0.411 37.171 38.000 -0.698 0.000 1.057 193 I HN 0.262 nan 8.210 nan 0.000 0.413 194 L N -0.007 120.962 121.223 -0.424 0.000 1.994 194 L HA -0.218 4.123 4.340 0.001 0.000 0.208 194 L C 2.464 179.330 176.870 -0.007 0.000 1.071 194 L CA 1.516 56.287 54.840 -0.115 0.000 0.745 194 L CB -0.486 41.475 42.059 -0.162 0.000 0.892 194 L HN 0.231 nan 8.230 nan 0.000 0.431 195 L N -1.492 119.633 121.223 -0.164 0.000 2.179 195 L HA -0.108 4.233 4.340 0.001 0.000 0.208 195 L C 2.111 178.858 176.870 -0.204 0.000 1.096 195 L CA 0.497 55.246 54.840 -0.152 0.000 0.779 195 L CB -0.150 41.794 42.059 -0.192 0.000 0.922 195 L HN 0.076 nan 8.230 nan 0.000 0.443 196 V N -1.627 118.045 119.914 -0.404 0.000 2.599 196 V HA 0.007 4.128 4.120 0.001 0.000 0.237 196 V C 2.246 178.161 176.094 -0.298 0.000 1.081 196 V CA 0.695 62.718 62.300 -0.463 0.000 1.107 196 V CB -0.058 31.165 31.823 -1.000 0.000 0.808 196 V HN 0.206 nan 8.190 nan 0.000 0.486 197 E N -0.301 119.705 120.200 -0.323 0.000 2.008 197 E HA -0.172 4.179 4.350 0.001 0.000 0.191 197 E C 2.082 178.691 176.600 0.015 0.000 0.986 197 E CA 1.391 57.713 56.400 -0.130 0.000 0.807 197 E CB -0.407 29.212 29.700 -0.135 0.000 0.766 197 E HN 0.624 nan 8.360 nan 0.000 0.450 198 W N 1.064 122.258 121.300 -0.177 0.000 2.465 198 W HA 0.074 4.735 4.660 0.001 0.000 0.268 198 W C 2.344 178.551 176.519 -0.521 0.000 1.242 198 W CA 0.563 57.669 57.345 -0.399 0.000 1.248 198 W CB -1.157 28.013 29.460 -0.483 0.000 1.118 198 W HN 0.107 nan 8.180 nan 0.000 0.587 199 A N 0.050 122.914 122.820 0.073 0.000 1.933 199 A HA -0.217 4.104 4.320 0.001 0.000 0.218 199 A C 2.042 179.637 177.584 0.019 0.000 1.175 199 A CA 1.470 53.607 52.037 0.168 0.000 0.628 199 A CB -0.467 18.624 19.000 0.151 0.000 0.814 199 A HN 0.168 nan 8.150 nan 0.000 0.444 200 Q N -0.185 119.603 119.800 -0.020 0.000 2.163 200 Q HA -0.081 4.260 4.340 0.001 0.000 0.198 200 Q C 1.260 177.231 176.000 -0.049 0.000 0.954 200 Q CA 1.251 57.038 55.803 -0.027 0.000 0.851 200 Q CB -0.444 28.280 28.738 -0.023 0.000 0.928 200 Q HN 0.621 nan 8.270 nan 0.000 0.459 201 D N 1.019 121.378 120.400 -0.067 0.000 2.219 201 D HA -0.073 4.567 4.640 0.001 0.000 0.205 201 D C 1.621 177.827 176.300 -0.157 0.000 0.970 201 D CA 1.159 55.104 54.000 -0.092 0.000 0.851 201 D CB -0.025 40.730 40.800 -0.074 0.000 0.943 201 D HN 0.220 nan 8.370 nan 0.000 0.488 202 A N 0.844 123.524 122.820 -0.234 0.000 2.015 202 A HA -0.162 4.158 4.320 0.001 0.000 0.219 202 A C 2.015 179.547 177.584 -0.087 0.000 1.163 202 A CA 1.019 52.928 52.037 -0.214 0.000 0.646 202 A CB -0.245 18.609 19.000 -0.243 0.000 0.806 202 A HN 0.129 nan 8.150 nan 0.000 0.448 203 K N -0.219 120.147 120.400 -0.056 0.000 2.097 203 K HA -0.037 4.284 4.320 0.001 0.000 0.205 203 K C 2.229 178.811 176.600 -0.029 0.000 1.050 203 K CA 1.129 57.400 56.287 -0.026 0.000 0.938 203 K CB -0.256 32.235 32.500 -0.015 0.000 0.718 203 K HN 0.432 nan 8.250 nan 0.000 0.442 204 A N 1.299 124.095 122.820 -0.040 0.000 1.968 204 A HA 0.021 4.342 4.320 0.001 0.000 0.217 204 A C 2.279 179.840 177.584 -0.037 0.000 1.169 204 A CA 1.416 53.433 52.037 -0.033 0.000 0.638 204 A CB -0.411 18.569 19.000 -0.033 0.000 0.812 204 A HN 0.297 nan 8.150 nan 0.000 0.446 205 A N -1.544 121.241 122.820 -0.058 0.000 2.119 205 A HA 0.354 4.675 4.320 0.001 0.000 0.217 205 A C 1.896 179.464 177.584 -0.027 0.000 1.153 205 A CA 1.438 53.441 52.037 -0.057 0.000 0.692 205 A CB -0.913 18.025 19.000 -0.102 0.000 0.799 205 A HN 1.887 nan 8.150 nan 0.000 0.458 206 G N -1.393 107.396 108.800 -0.018 0.000 2.137 206 G HA2 -0.219 3.742 3.960 0.001 0.000 0.237 206 G HA3 -0.219 3.742 3.960 0.001 0.000 0.237 206 G C 0.518 175.433 174.900 0.024 0.000 1.002 206 G CA 1.164 46.268 45.100 0.007 0.000 0.702 206 G HN 1.485 nan 8.290 nan 0.000 0.515 207 T N -3.739 110.811 114.554 -0.006 0.000 3.339 207 T HA 0.701 5.051 4.350 0.001 0.000 0.292 207 T C 1.922 176.608 174.700 -0.024 0.000 1.012 207 T CA 1.040 63.119 62.100 -0.035 0.000 0.937 207 T CB 0.824 69.652 68.868 -0.067 0.000 1.164 207 T HN 1.344 nan 8.240 nan 0.000 0.509 208 A N 2.640 125.462 122.820 0.004 0.000 1.873 208 A HA -0.173 4.148 4.320 0.001 0.000 0.218 208 A C 2.093 179.702 177.584 0.042 0.000 1.193 208 A CA 2.109 54.170 52.037 0.040 0.000 0.629 208 A CB -0.749 18.265 19.000 0.024 0.000 0.826 208 A HN 0.515 nan 8.150 nan 0.000 0.447 209 D N -0.640 119.757 120.400 -0.006 0.000 2.097 209 D HA -0.118 4.523 4.640 0.001 0.000 0.195 209 D C 1.800 178.048 176.300 -0.086 0.000 0.989 209 D CA 1.445 55.427 54.000 -0.030 0.000 0.827 209 D CB -0.484 40.304 40.800 -0.019 0.000 0.966 209 D HN 0.409 nan 8.370 nan 0.000 0.456 210 I N 0.118 120.576 120.570 -0.187 0.000 2.315 210 I HA -0.166 4.005 4.170 0.001 0.000 0.248 210 I C 1.977 177.960 176.117 -0.223 0.000 1.117 210 I CA 0.810 61.919 61.300 -0.319 0.000 1.404 210 I CB -0.341 37.142 38.000 -0.861 0.000 1.071 210 I HN -0.125 nan 8.210 nan 0.000 0.419 211 F N 0.167 119.979 119.950 -0.230 0.000 2.134 211 F HA -0.182 4.346 4.527 0.001 0.000 0.299 211 F C 2.742 178.504 175.800 -0.063 0.000 1.097 211 F CA 1.799 59.722 58.000 -0.128 0.000 1.264 211 F CB -0.748 38.194 39.000 -0.097 0.000 1.001 211 F HN 0.104 nan 8.300 nan 0.000 0.479 212 S N -0.794 114.839 115.700 -0.112 0.000 2.382 212 S HA -0.187 4.284 4.470 0.001 0.000 0.228 212 S C 2.036 176.511 174.600 -0.209 0.000 1.027 212 S CA 1.954 60.066 58.200 -0.147 0.000 0.991 212 S CB -0.623 62.567 63.200 -0.017 0.000 0.823 212 S HN 0.548 nan 8.310 nan 0.000 0.469 213 T N 2.694 117.146 114.554 -0.169 0.000 2.674 213 T HA 0.031 4.382 4.350 0.001 0.000 0.265 213 T C 1.716 176.330 174.700 -0.143 0.000 1.039 213 T CA 1.473 63.496 62.100 -0.128 0.000 1.150 213 T CB -0.386 68.419 68.868 -0.105 0.000 0.864 213 T HN 0.335 nan 8.240 nan 0.000 0.427 214 L N 0.850 121.956 121.223 -0.196 0.000 2.201 214 L HA -0.017 4.323 4.340 0.001 0.000 0.212 214 L C 2.678 179.438 176.870 -0.184 0.000 1.105 214 L CA 1.083 55.865 54.840 -0.096 0.000 0.775 214 L CB -0.515 41.498 42.059 -0.076 0.000 0.913 214 L HN 0.233 nan 8.230 nan 0.000 0.440 215 K N 0.604 120.702 120.400 -0.503 0.000 2.025 215 K HA -0.202 4.119 4.320 0.001 0.000 0.207 215 K C 2.185 178.620 176.600 -0.274 0.000 1.049 215 K CA 1.304 57.265 56.287 -0.543 0.000 0.933 215 K CB 0.009 32.041 32.500 -0.780 0.000 0.714 215 K HN 0.090 nan 8.250 nan 0.000 0.438 216 L N 1.375 122.479 121.223 -0.198 0.000 2.027 216 L HA -0.134 4.207 4.340 0.001 0.000 0.206 216 L C 2.341 179.176 176.870 -0.058 0.000 1.074 216 L CA 1.126 55.901 54.840 -0.109 0.000 0.745 216 L CB -0.789 41.224 42.059 -0.077 0.000 0.898 216 L HN 0.250 nan 8.230 nan 0.000 0.433 217 L N -1.162 120.046 121.223 -0.025 0.000 2.012 217 L HA -0.217 4.124 4.340 0.001 0.000 0.210 217 L C 2.344 179.246 176.870 0.053 0.000 1.073 217 L CA 2.212 57.084 54.840 0.052 0.000 0.748 217 L CB -1.061 41.071 42.059 0.121 0.000 0.891 217 L HN 0.283 nan 8.230 nan 0.000 0.431 218 T N -1.193 113.337 114.554 -0.041 0.000 2.708 218 T HA -0.161 4.190 4.350 0.001 0.000 0.266 218 T C 1.974 176.522 174.700 -0.254 0.000 1.037 218 T CA 1.665 63.631 62.100 -0.223 0.000 1.146 218 T CB -0.404 68.167 68.868 -0.496 0.000 0.865 218 T HN 0.198 nan 8.240 nan 0.000 0.435 219 V N 1.219 121.006 119.914 -0.211 0.000 2.295 219 V HA -0.153 3.967 4.120 0.001 0.000 0.246 219 V C 2.667 178.800 176.094 0.065 0.000 1.049 219 V CA 1.356 63.589 62.300 -0.113 0.000 1.024 219 V CB -0.667 31.075 31.823 -0.134 0.000 0.648 219 V HN 0.309 nan 8.190 nan 0.000 0.447 220 V N -0.530 119.420 119.914 0.060 0.000 2.295 220 V HA -0.298 3.822 4.120 0.001 0.000 0.246 220 V C 2.477 178.681 176.094 0.183 0.000 1.049 220 V CA 2.028 64.390 62.300 0.105 0.000 1.024 220 V CB -0.584 31.282 31.823 0.073 0.000 0.648 220 V HN 0.413 nan 8.190 nan 0.000 0.447 221 M N -1.806 117.932 119.600 0.231 0.000 2.156 221 M HA -0.113 4.367 4.480 0.001 0.000 0.264 221 M C 2.072 178.661 176.300 0.481 0.000 1.067 221 M CA 1.461 56.942 55.300 0.301 0.000 1.131 221 M CB -1.324 31.468 32.600 0.320 0.000 1.368 221 M HN 0.459 nan 8.290 nan 0.000 0.416 222 W N 1.051 122.481 121.300 0.216 0.000 2.374 222 W HA -0.067 4.593 4.660 0.001 0.000 0.288 222 W C 2.265 178.979 176.519 0.324 0.000 1.218 222 W CA 0.761 58.253 57.345 0.244 0.000 1.245 222 W CB -1.274 28.272 29.460 0.144 0.000 1.126 222 W HN 0.172 nan 8.180 nan 0.000 0.545 223 L N -0.277 121.293 121.223 0.579 0.000 2.265 223 L HA -0.102 4.239 4.340 0.001 0.000 0.215 223 L C 2.541 179.602 176.870 0.318 0.000 1.117 223 L CA 1.254 56.379 54.840 0.475 0.000 0.782 223 L CB -1.206 41.040 42.059 0.311 0.000 0.914 223 L HN 0.102 nan 8.230 nan 0.000 0.441 224 G N -1.033 107.916 108.800 0.248 0.000 2.408 224 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 224 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 224 G C 1.221 176.167 174.900 0.077 0.000 1.150 224 G CA 0.376 45.535 45.100 0.099 0.000 0.776 224 G HN 0.262 nan 8.290 nan 0.000 0.542 225 Y N 1.778 122.139 120.300 0.102 0.000 2.128 225 Y HA -0.075 4.476 4.550 0.002 0.000 0.284 225 Y C 0.564 176.639 175.900 0.293 0.000 1.154 225 Y CA 1.837 60.038 58.100 0.168 0.000 1.149 225 Y CB -1.163 37.184 38.460 -0.187 0.000 0.976 225 Y HN 0.272 nan 8.280 nan 0.000 0.505 226 P HA -0.084 nan 4.420 nan 0.000 0.225 226 P C 1.340 178.937 177.300 0.495 0.000 1.156 226 P CA 1.462 64.775 63.100 0.356 0.000 0.787 226 P CB -0.031 31.750 31.700 0.136 0.000 0.802 227 I N -0.560 120.222 120.570 0.353 0.000 2.233 227 I HA -0.158 4.012 4.170 0.001 0.000 0.243 227 I C 2.509 178.782 176.117 0.260 0.000 1.093 227 I CA 1.055 62.526 61.300 0.285 0.000 1.380 227 I CB -0.680 37.432 38.000 0.187 0.000 1.067 227 I HN -0.209 nan 8.210 nan 0.000 0.413 228 V N -0.155 119.882 119.914 0.205 0.000 2.407 228 V HA -0.295 3.825 4.120 0.001 0.000 0.248 228 V C 2.125 178.344 176.094 0.208 0.000 1.055 228 V CA 1.896 64.236 62.300 0.067 0.000 1.049 228 V CB -0.654 31.021 31.823 -0.246 0.000 0.662 228 V HN 0.592 nan 8.190 nan 0.000 0.455 229 W N 0.808 122.280 121.300 0.287 0.000 2.355 229 W HA -0.222 4.438 4.660 0.001 0.000 0.309 229 W C 2.461 179.139 176.519 0.265 0.000 1.206 229 W CA 2.127 59.699 57.345 0.378 0.000 1.284 229 W CB -0.220 29.526 29.460 0.477 0.000 1.145 229 W HN 0.192 nan 8.180 nan 0.000 0.502 230 A N -0.203 123.062 122.820 0.742 0.000 1.972 230 A HA -0.151 4.169 4.320 0.001 0.000 0.219 230 A C 1.945 179.695 177.584 0.276 0.000 1.169 230 A CA 1.725 54.107 52.037 0.575 0.000 0.635 230 A CB -0.874 18.405 19.000 0.465 0.000 0.810 230 A HN 0.408 nan 8.150 nan 0.000 0.446 231 L N -1.109 120.219 121.223 0.176 0.000 2.375 231 L HA 0.154 4.494 4.340 0.001 0.000 0.215 231 L C 1.804 178.687 176.870 0.023 0.000 1.108 231 L CA 0.063 54.942 54.840 0.065 0.000 0.830 231 L CB -0.478 41.611 42.059 0.050 0.000 0.959 231 L HN 0.436 nan 8.230 nan 0.000 0.457 232 G N -0.272 108.535 108.800 0.011 0.000 2.588 232 G HA2 0.246 4.207 3.960 0.001 0.000 0.278 232 G HA3 0.246 4.207 3.960 0.001 0.000 0.278 232 G C 1.187 176.060 174.900 -0.045 0.000 1.307 232 G CA 0.195 45.281 45.100 -0.023 0.000 1.016 232 G HN -0.011 nan 8.290 nan 0.000 0.503 233 V N -2.281 117.623 119.914 -0.017 0.000 2.568 233 V HA -0.111 4.010 4.120 0.001 0.000 0.253 233 V C 2.201 178.278 176.094 -0.028 0.000 1.072 233 V CA 2.486 64.797 62.300 0.019 0.000 1.084 233 V CB -0.697 31.145 31.823 0.033 0.000 0.676 233 V HN 0.532 nan 8.190 nan 0.000 0.469 234 E N 1.369 121.400 120.200 -0.282 0.000 2.152 234 E HA 0.155 4.506 4.350 0.001 0.000 0.192 234 E C 1.772 177.983 176.600 -0.648 0.000 0.983 234 E CA 1.219 57.244 56.400 -0.625 0.000 0.818 234 E CB -0.439 28.433 29.700 -1.380 0.000 0.758 234 E HN 0.773 nan 8.360 nan 0.000 0.467 235 G N -0.861 107.663 108.800 -0.460 0.000 3.434 235 G HA2 0.018 3.979 3.960 0.001 0.000 0.192 235 G HA3 0.018 3.979 3.960 0.001 0.000 0.192 235 G C 0.765 175.710 174.900 0.074 0.000 1.704 235 G CA 0.063 45.124 45.100 -0.066 0.000 0.936 235 G HN 0.104 nan 8.290 nan 0.000 0.623 236 V N 1.003 120.950 119.914 0.055 0.000 3.510 236 V HA 0.348 4.469 4.120 0.001 0.000 0.270 236 V C 1.763 177.758 176.094 -0.165 0.000 1.201 236 V CA 1.454 63.587 62.300 -0.278 0.000 1.166 236 V CB -0.915 30.621 31.823 -0.478 0.000 0.825 236 V HN 1.613 nan 8.190 nan 0.000 0.484 237 A N -0.796 122.014 122.820 -0.018 0.000 2.745 237 A HA -0.190 4.131 4.320 0.001 0.000 0.296 237 A C 1.393 178.994 177.584 0.028 0.000 1.500 237 A CA 1.153 53.219 52.037 0.048 0.000 0.766 237 A CB -2.208 16.879 19.000 0.145 0.000 1.030 237 A HN 1.577 nan 8.150 nan 0.000 0.489 238 V N -4.052 115.853 119.914 -0.015 0.000 3.052 238 V HA 0.419 4.540 4.120 0.001 0.000 0.254 238 V C 0.720 176.798 176.094 -0.027 0.000 1.100 238 V CA 0.922 63.209 62.300 -0.022 0.000 1.112 238 V CB -0.233 31.563 31.823 -0.044 0.000 0.738 238 V HN 0.562 nan 8.190 nan 0.000 0.469 239 L N 1.955 123.175 121.223 -0.005 0.000 2.305 239 L HA 0.682 5.023 4.340 0.001 0.000 0.284 239 L C -2.486 174.432 176.870 0.080 0.000 1.013 239 L CA -2.122 52.724 54.840 0.010 0.000 0.819 239 L CB 1.144 43.224 42.059 0.034 0.000 1.227 239 L HN 0.027 nan 8.230 nan 0.000 0.417 240 P HA 0.030 nan 4.420 nan 0.000 0.270 240 P C 1.117 178.571 177.300 0.257 0.000 1.223 240 P CA -0.217 63.014 63.100 0.218 0.000 0.785 240 P CB 0.841 32.724 31.700 0.306 0.000 0.923 241 V N 2.573 122.604 119.914 0.195 0.000 2.317 241 V HA -0.249 3.872 4.120 0.001 0.000 0.251 241 V C 2.061 178.247 176.094 0.154 0.000 1.065 241 V CA 2.980 65.377 62.300 0.161 0.000 1.049 241 V CB -1.570 30.346 31.823 0.156 0.000 0.651 241 V HN 0.788 nan 8.190 nan 0.000 0.450 242 G N -2.050 106.834 108.800 0.141 0.000 2.422 242 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 242 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 242 G C 1.327 176.207 174.900 -0.033 0.000 1.146 242 G CA 1.255 46.355 45.100 -0.001 0.000 0.769 242 G HN 0.645 nan 8.290 nan 0.000 0.547 243 Y N 1.307 121.691 120.300 0.140 0.000 2.337 243 Y HA -0.022 4.529 4.550 0.001 0.000 0.293 243 Y C 3.280 179.238 175.900 0.096 0.000 1.123 243 Y CA 1.404 59.587 58.100 0.140 0.000 1.201 243 Y CB -0.645 37.862 38.460 0.078 0.000 1.011 243 Y HN 0.268 nan 8.280 nan 0.000 0.545 244 T N -3.540 111.128 114.554 0.189 0.000 2.821 244 T HA -0.204 4.147 4.350 0.001 0.000 0.267 244 T C 2.163 176.861 174.700 -0.004 0.000 1.046 244 T CA 1.373 63.482 62.100 0.014 0.000 1.139 244 T CB -0.771 68.111 68.868 0.023 0.000 0.871 244 T HN 0.249 nan 8.240 nan 0.000 0.454 245 S N -0.385 115.381 115.700 0.109 0.000 2.368 245 S HA -0.049 4.422 4.470 0.001 0.000 0.224 245 S C 1.652 176.295 174.600 0.072 0.000 1.029 245 S CA 0.933 59.205 58.200 0.120 0.000 0.988 245 S CB -0.761 62.449 63.200 0.016 0.000 0.838 245 S HN 0.752 nan 8.310 nan 0.000 0.462 246 W N 1.521 122.850 121.300 0.049 0.000 2.402 246 W HA 0.055 4.716 4.660 0.002 0.000 0.286 246 W C 2.603 179.148 176.519 0.043 0.000 1.221 246 W CA 0.750 58.120 57.345 0.041 0.000 1.257 246 W CB -0.340 29.112 29.460 -0.013 0.000 1.120 246 W HN 0.405 nan 8.180 nan 0.000 0.551 247 A N -0.777 122.175 122.820 0.221 0.000 1.877 247 A HA -0.245 4.076 4.320 0.001 0.000 0.216 247 A C 1.610 179.219 177.584 0.042 0.000 1.186 247 A CA 1.617 53.695 52.037 0.068 0.000 0.620 247 A CB -1.307 17.635 19.000 -0.097 0.000 0.822 247 A HN 0.364 nan 8.150 nan 0.000 0.443 248 Y N 0.592 120.951 120.300 0.098 0.000 2.200 248 Y HA -0.119 4.432 4.550 0.002 0.000 0.290 248 Y C 3.061 179.034 175.900 0.123 0.000 1.137 248 Y CA 1.074 59.227 58.100 0.089 0.000 1.163 248 Y CB -0.834 37.768 38.460 0.237 0.000 0.988 248 Y HN 0.262 nan 8.280 nan 0.000 0.518 249 S N -0.247 115.624 115.700 0.286 0.000 2.382 249 S HA -0.204 4.267 4.470 0.001 0.000 0.228 249 S C 2.315 177.021 174.600 0.177 0.000 1.027 249 S CA 1.012 59.322 58.200 0.183 0.000 0.991 249 S CB -0.589 62.510 63.200 -0.168 0.000 0.823 249 S HN 0.505 nan 8.310 nan 0.000 0.469 250 A N 1.332 124.299 122.820 0.246 0.000 1.898 250 A HA 0.063 4.383 4.320 0.001 0.000 0.216 250 A C 2.100 179.757 177.584 0.122 0.000 1.181 250 A CA 0.954 53.133 52.037 0.237 0.000 0.620 250 A CB -0.673 18.478 19.000 0.251 0.000 0.819 250 A HN 0.435 nan 8.150 nan 0.000 0.442 251 L N -0.413 120.840 121.223 0.052 0.000 2.042 251 L HA -0.223 4.117 4.340 0.001 0.000 0.210 251 L C 2.152 179.059 176.870 0.061 0.000 1.076 251 L CA 1.589 56.403 54.840 -0.043 0.000 0.749 251 L CB -0.665 41.125 42.059 -0.448 0.000 0.893 251 L HN 0.306 nan 8.230 nan 0.000 0.432 252 D N 0.171 120.630 120.400 0.098 0.000 2.117 252 D HA -0.168 4.473 4.640 0.001 0.000 0.197 252 D C 2.242 178.355 176.300 -0.311 0.000 0.987 252 D CA 1.206 55.195 54.000 -0.019 0.000 0.829 252 D CB -0.149 40.697 40.800 0.075 0.000 0.961 252 D HN 0.286 nan 8.370 nan 0.000 0.460 253 I N 0.221 120.693 120.570 -0.163 0.000 2.248 253 I HA -0.257 3.914 4.170 0.001 0.000 0.248 253 I C 2.192 178.335 176.117 0.044 0.000 1.107 253 I CA 0.748 62.008 61.300 -0.067 0.000 1.373 253 I CB 0.004 38.114 38.000 0.184 0.000 1.055 253 I HN -0.065 nan 8.210 nan 0.000 0.418 254 V N 0.363 120.328 119.914 0.085 0.000 2.374 254 V HA -0.065 4.056 4.120 0.001 0.000 0.241 254 V C 2.540 178.756 176.094 0.204 0.000 1.034 254 V CA 1.568 63.966 62.300 0.163 0.000 1.037 254 V CB -0.903 31.012 31.823 0.154 0.000 0.682 254 V HN 0.424 nan 8.190 nan 0.000 0.463 255 A N -0.501 122.418 122.820 0.164 0.000 2.070 255 A HA -0.150 4.171 4.320 0.001 0.000 0.220 255 A C 2.195 179.854 177.584 0.125 0.000 1.159 255 A CA 1.771 53.915 52.037 0.179 0.000 0.656 255 A CB -0.203 18.916 19.000 0.198 0.000 0.800 255 A HN 0.587 nan 8.150 nan 0.000 0.453 256 K N -2.046 118.397 120.400 0.071 0.000 2.274 256 K HA 0.162 4.483 4.320 0.001 0.000 0.219 256 K C 1.820 178.655 176.600 0.392 0.000 1.058 256 K CA 0.628 56.997 56.287 0.137 0.000 0.920 256 K CB -0.280 32.146 32.500 -0.122 0.000 1.124 256 K HN 0.350 nan 8.250 nan 0.000 0.464 257 Y N 1.758 122.274 120.300 0.360 0.000 2.133 257 Y HA -0.154 4.396 4.550 0.001 0.000 0.287 257 Y C 2.339 178.512 175.900 0.456 0.000 1.134 257 Y CA 0.634 58.972 58.100 0.398 0.000 1.133 257 Y CB -1.198 37.403 38.460 0.236 0.000 0.987 257 Y HN 0.160 nan 8.280 nan 0.000 0.502 258 I N -2.310 118.561 120.570 0.501 0.000 2.353 258 I HA -0.121 4.050 4.170 0.001 0.000 0.248 258 I C 2.267 178.614 176.117 0.383 0.000 1.119 258 I CA 0.999 62.574 61.300 0.458 0.000 1.417 258 I CB -1.255 36.953 38.000 0.346 0.000 1.078 258 I HN 0.042 nan 8.210 nan 0.000 0.421 259 F N 2.438 122.527 119.950 0.231 0.000 2.095 259 F HA -0.189 4.339 4.527 0.001 0.000 0.298 259 F C 2.407 178.283 175.800 0.127 0.000 1.104 259 F CA 2.042 60.135 58.000 0.155 0.000 1.232 259 F CB -0.685 38.406 39.000 0.152 0.000 0.987 259 F HN 0.136 nan 8.300 nan 0.000 0.475 260 A N 0.278 123.145 122.820 0.078 0.000 1.902 260 A HA -0.194 4.127 4.320 0.001 0.000 0.217 260 A C 2.155 179.510 177.584 -0.381 0.000 1.181 260 A CA 1.558 53.459 52.037 -0.226 0.000 0.623 260 A CB -1.608 17.387 19.000 -0.008 0.000 0.818 260 A HN 0.562 nan 8.150 nan 0.000 0.443 261 F N 0.790 120.617 119.950 -0.204 0.000 2.102 261 F HA -0.125 4.403 4.527 0.001 0.000 0.298 261 F C 1.928 177.672 175.800 -0.093 0.000 1.105 261 F CA 1.345 59.324 58.000 -0.035 0.000 1.239 261 F CB -0.631 38.552 39.000 0.305 0.000 0.991 261 F HN 0.145 nan 8.300 nan 0.000 0.474 262 L N -0.744 120.405 121.223 -0.123 0.000 2.046 262 L HA -0.210 4.130 4.340 0.001 0.000 0.208 262 L C 2.437 179.161 176.870 -0.244 0.000 1.077 262 L CA 0.814 55.510 54.840 -0.240 0.000 0.747 262 L CB -0.893 41.069 42.059 -0.162 0.000 0.896 262 L HN 0.226 nan 8.230 nan 0.000 0.432 263 L N -0.367 120.640 121.223 -0.359 0.000 2.027 263 L HA -0.181 4.160 4.340 0.001 0.000 0.206 263 L C 2.263 179.044 176.870 -0.148 0.000 1.074 263 L CA 1.753 56.407 54.840 -0.310 0.000 0.745 263 L CB -0.576 41.167 42.059 -0.527 0.000 0.898 263 L HN 0.074 nan 8.230 nan 0.000 0.433 264 L N 0.011 121.113 121.223 -0.202 0.000 2.141 264 L HA -0.166 4.175 4.340 0.001 0.000 0.209 264 L C 2.388 179.213 176.870 -0.075 0.000 1.094 264 L CA 1.495 56.257 54.840 -0.131 0.000 0.763 264 L CB -1.542 40.401 42.059 -0.194 0.000 0.908 264 L HN 0.541 nan 8.230 nan 0.000 0.437 265 N N -1.103 117.532 118.700 -0.109 0.000 2.166 265 N HA -0.280 4.461 4.740 0.001 0.000 0.186 265 N C 2.139 177.600 175.510 -0.082 0.000 1.019 265 N CA 1.256 54.227 53.050 -0.131 0.000 0.856 265 N CB -0.018 38.296 38.487 -0.288 0.000 0.993 265 N HN 0.416 nan 8.380 nan 0.000 0.426 266 Y N 1.225 121.438 120.300 -0.145 0.000 2.206 266 Y HA -0.093 4.458 4.550 0.001 0.000 0.292 266 Y C 2.361 178.209 175.900 -0.085 0.000 1.123 266 Y CA 0.808 58.844 58.100 -0.108 0.000 1.142 266 Y CB -0.674 37.723 38.460 -0.106 0.000 1.006 266 Y HN 0.013 nan 8.280 nan 0.000 0.518 267 L N 0.275 121.455 121.223 -0.071 0.000 2.021 267 L HA -0.225 4.116 4.340 0.001 0.000 0.215 267 L C 2.470 179.216 176.870 -0.207 0.000 1.074 267 L CA 2.744 57.508 54.840 -0.125 0.000 0.760 267 L CB -1.457 40.595 42.059 -0.012 0.000 0.889 267 L HN 0.448 nan 8.230 nan 0.000 0.433 268 T N -2.624 111.835 114.554 -0.158 0.000 3.163 268 T HA -0.015 4.336 4.350 0.001 0.000 0.260 268 T C 1.525 176.127 174.700 -0.164 0.000 1.156 268 T CA 1.159 63.176 62.100 -0.137 0.000 1.072 268 T CB -0.175 68.635 68.868 -0.096 0.000 0.937 268 T HN 0.458 nan 8.240 nan 0.000 0.528 269 S N 0.745 116.300 115.700 -0.241 0.000 2.578 269 S HA 0.305 4.776 4.470 0.001 0.000 0.228 269 S C 0.810 175.236 174.600 -0.290 0.000 1.022 269 S CA -0.478 57.588 58.200 -0.224 0.000 0.967 269 S CB 0.299 63.379 63.200 -0.200 0.000 0.914 269 S HN 0.485 nan 8.310 nan 0.000 0.515 270 N N 1.160 119.607 118.700 -0.421 0.000 2.466 270 N HA 0.099 4.840 4.740 0.001 0.000 0.272 270 N C 0.674 176.027 175.510 -0.263 0.000 1.455 270 N CA 0.042 52.840 53.050 -0.421 0.000 0.875 270 N CB 0.792 38.768 38.487 -0.852 0.000 1.372 270 N HN 0.405 nan 8.380 nan 0.000 0.492 271 E N 1.250 121.341 120.200 -0.181 0.000 2.097 271 E HA -0.174 4.177 4.350 0.001 0.000 0.196 271 E C 1.825 178.384 176.600 -0.069 0.000 1.000 271 E CA 1.681 58.018 56.400 -0.105 0.000 0.804 271 E CB 0.008 29.658 29.700 -0.083 0.000 0.740 271 E HN 0.399 nan 8.360 nan 0.000 0.454 272 G N 0.279 109.038 108.800 -0.068 0.000 2.432 272 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 272 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 272 G C 1.625 176.510 174.900 -0.027 0.000 1.135 272 G CA 0.920 45.994 45.100 -0.043 0.000 0.767 272 G HN 0.247 nan 8.290 nan 0.000 0.550 273 V N 0.932 120.831 119.914 -0.025 0.000 2.407 273 V HA -0.148 3.973 4.120 0.001 0.000 0.248 273 V C 2.894 179.003 176.094 0.026 0.000 1.055 273 V CA 1.825 64.133 62.300 0.014 0.000 1.049 273 V CB -0.155 31.706 31.823 0.062 0.000 0.662 273 V HN 0.433 nan 8.190 nan 0.000 0.455 274 V N -1.428 118.502 119.914 0.025 0.000 3.647 274 V HA 0.078 4.199 4.120 0.001 0.000 0.279 274 V C 2.302 178.395 176.094 -0.001 0.000 1.314 274 V CA 0.868 63.181 62.300 0.023 0.000 1.125 274 V CB -0.203 31.649 31.823 0.048 0.000 0.907 274 V HN 0.562 nan 8.190 nan 0.000 0.434 275 S N 1.797 117.492 115.700 -0.009 0.000 2.365 275 S HA -0.076 4.395 4.470 0.001 0.000 0.225 275 S C 1.974 176.567 174.600 -0.011 0.000 1.039 275 S CA 1.486 59.679 58.200 -0.013 0.000 1.033 275 S CB -1.562 61.628 63.200 -0.016 0.000 0.887 275 S HN 1.484 nan 8.310 nan 0.000 0.447 276 G N 1.573 110.366 108.800 -0.011 0.000 2.664 276 G HA2 -0.199 3.762 3.960 0.001 0.000 0.595 276 G HA3 -0.199 3.762 3.960 0.001 0.000 0.595 276 G C 0.201 175.095 174.900 -0.010 0.000 1.190 276 G CA 1.060 46.153 45.100 -0.012 0.000 0.891 276 G HN 1.233 nan 8.290 nan 0.000 0.663 277 S N 0.000 115.693 115.700 -0.011 0.000 2.498 277 S HA 0.000 4.471 4.470 0.001 0.000 0.327 277 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 277 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517