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 3bu7_1_B DATA FIRST_RESID 17 DATA SEQUENCE RVRDTPELEA YYDDLAKIET GALWTVANDI EPWEPTPKSA PVHWKWSDLR DATA SEQUENCE REVLRAIDLV RPEDAGRRVV YLRNPQRKDV SAAcGWLFSG IQTMKAGERA DATA SEQUENCE GAHRHAASAL RFIMEGSGAY TIVDGHKVEL GANDFVLTPN GTWHEHGILE DATA SEQUENCE SGTECIWQDG LDIPLTNCLE ANFYEVHPND YQTTDIPLND SPLTYGGPAL DATA SEQUENCE LPQLDKWDKP YSPLLKYSWE PTYEALLNYA KASDGSPYDG LILRYTNPQT DATA SEQUENCE GGHPMLTMGA SMQMLRPGEH TKAHRHTGNV IYNVAKGQGY SIVGGKRFDW DATA SEQUENCE SEHDIFcVPA WTWHEHCNTQ ERDDACLFSF NDFPVMEKLG FWAEQALEDN DATA SEQUENCE GGHQIVAD 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.317 176.300 0.028 0.000 0.893 17 R CA 0.000 56.115 56.100 0.025 0.000 0.921 17 R CB 0.000 30.315 30.300 0.025 0.000 0.687 18 V N 3.115 123.050 119.914 0.035 0.000 2.482 18 V HA 0.463 4.587 4.120 0.008 0.000 0.295 18 V C -0.597 175.528 176.094 0.051 0.000 1.026 18 V CA -0.767 61.556 62.300 0.039 0.000 0.856 18 V CB 1.808 33.653 31.823 0.037 0.000 1.001 18 V HN 0.247 nan 8.190 nan 0.000 0.424 19 R N 3.302 123.833 120.500 0.052 0.000 2.340 19 R HA 0.286 4.631 4.340 0.008 0.000 0.300 19 R C -0.463 175.884 176.300 0.078 0.000 1.069 19 R CA -0.533 55.607 56.100 0.067 0.000 0.984 19 R CB 1.010 31.346 30.300 0.059 0.000 1.003 19 R HN 0.914 nan 8.270 nan 0.000 0.459 20 D N 2.115 122.582 120.400 0.113 0.000 2.357 20 D HA -0.013 4.631 4.640 0.008 0.000 0.242 20 D C -0.052 176.309 176.300 0.101 0.000 1.153 20 D CA -0.300 53.774 54.000 0.124 0.000 0.918 20 D CB 0.504 41.424 40.800 0.200 0.000 1.181 20 D HN 0.530 nan 8.370 nan 0.000 0.435 21 T N -2.279 112.317 114.554 0.070 0.000 2.934 21 T HA 0.055 4.410 4.350 0.008 0.000 0.321 21 T C -1.674 173.051 174.700 0.041 0.000 1.080 21 T CA -0.915 61.210 62.100 0.042 0.000 1.132 21 T CB 0.356 69.235 68.868 0.018 0.000 1.039 21 T HN 0.190 nan 8.240 nan 0.000 0.543 22 P HA -0.057 nan 4.420 nan 0.000 0.221 22 P C 1.230 178.538 177.300 0.014 0.000 1.145 22 P CA 0.882 64.000 63.100 0.030 0.000 0.795 22 P CB 0.074 31.789 31.700 0.024 0.000 0.775 23 E N -0.675 119.526 120.200 0.001 0.000 2.047 23 E HA -0.112 4.243 4.350 0.008 0.000 0.191 23 E C 1.969 178.548 176.600 -0.036 0.000 0.987 23 E CA 0.909 57.301 56.400 -0.014 0.000 0.799 23 E CB -1.076 28.608 29.700 -0.027 0.000 0.752 23 E HN 0.193 nan 8.360 nan 0.000 0.449 24 L N 0.719 121.903 121.223 -0.066 0.000 2.046 24 L HA -0.206 4.139 4.340 0.008 0.000 0.208 24 L C 2.216 178.836 176.870 -0.417 0.000 1.077 24 L CA 1.352 56.065 54.840 -0.211 0.000 0.747 24 L CB -0.217 41.777 42.059 -0.108 0.000 0.896 24 L HN 0.192 nan 8.230 nan 0.000 0.432 25 E N -0.411 119.728 120.200 -0.101 0.000 2.150 25 E HA -0.189 4.165 4.350 0.008 0.000 0.193 25 E C 2.239 178.863 176.600 0.041 0.000 0.985 25 E CA 0.950 57.391 56.400 0.068 0.000 0.814 25 E CB -0.097 29.683 29.700 0.133 0.000 0.752 25 E HN 0.512 nan 8.360 nan 0.000 0.466 26 A N 0.861 123.691 122.820 0.017 0.000 1.933 26 A HA -0.213 4.112 4.320 0.008 0.000 0.218 26 A C 1.987 179.598 177.584 0.045 0.000 1.175 26 A CA 1.221 53.278 52.037 0.033 0.000 0.628 26 A CB -0.760 18.260 19.000 0.034 0.000 0.814 26 A HN 0.436 nan 8.150 nan 0.000 0.444 27 Y N -0.972 119.249 120.300 -0.131 0.000 2.181 27 Y HA -0.289 4.265 4.550 0.008 0.000 0.288 27 Y C 2.215 178.073 175.900 -0.070 0.000 1.146 27 Y CA 2.002 60.024 58.100 -0.130 0.000 1.164 27 Y CB -0.325 38.022 38.460 -0.189 0.000 0.982 27 Y HN 0.426 nan 8.280 nan 0.000 0.515 28 Y N -0.199 120.032 120.300 -0.116 0.000 2.181 28 Y HA -0.292 4.263 4.550 0.008 0.000 0.288 28 Y C 2.346 178.129 175.900 -0.194 0.000 1.146 28 Y CA 1.030 58.990 58.100 -0.234 0.000 1.164 28 Y CB -0.412 37.981 38.460 -0.112 0.000 0.982 28 Y HN 0.194 nan 8.280 nan 0.000 0.515 29 D N -0.028 120.400 120.400 0.046 0.000 2.144 29 D HA -0.167 4.478 4.640 0.008 0.000 0.200 29 D C 1.604 177.884 176.300 -0.034 0.000 0.978 29 D CA 1.364 55.368 54.000 0.007 0.000 0.833 29 D CB -0.183 40.631 40.800 0.024 0.000 0.961 29 D HN 0.175 nan 8.370 nan 0.000 0.470 30 D N -0.294 120.076 120.400 -0.050 0.000 2.144 30 D HA -0.112 4.533 4.640 0.008 0.000 0.199 30 D C 2.201 178.439 176.300 -0.104 0.000 0.984 30 D CA 0.498 54.467 54.000 -0.052 0.000 0.834 30 D CB -0.086 40.712 40.800 -0.004 0.000 0.955 30 D HN 0.332 nan 8.370 nan 0.000 0.465 31 L N 0.535 121.632 121.223 -0.210 0.000 2.141 31 L HA -0.095 4.250 4.340 0.008 0.000 0.209 31 L C 2.509 179.302 176.870 -0.128 0.000 1.094 31 L CA 0.816 55.525 54.840 -0.218 0.000 0.763 31 L CB -0.302 41.544 42.059 -0.355 0.000 0.908 31 L HN -0.036 nan 8.230 nan 0.000 0.437 32 A N 0.018 122.778 122.820 -0.101 0.000 1.969 32 A HA -0.181 4.144 4.320 0.008 0.000 0.218 32 A C 2.275 179.828 177.584 -0.052 0.000 1.169 32 A CA 1.262 53.255 52.037 -0.072 0.000 0.635 32 A CB -0.252 18.713 19.000 -0.057 0.000 0.810 32 A HN 0.272 nan 8.150 nan 0.000 0.445 33 K N -0.196 120.178 120.400 -0.045 0.000 2.152 33 K HA -0.110 4.214 4.320 0.008 0.000 0.206 33 K C 1.299 177.882 176.600 -0.028 0.000 1.048 33 K CA 1.674 57.943 56.287 -0.030 0.000 0.933 33 K CB -0.362 32.126 32.500 -0.021 0.000 0.721 33 K HN 0.817 nan 8.250 nan 0.000 0.447 34 I N -2.110 118.439 120.570 -0.035 0.000 3.891 34 I HA 0.171 4.346 4.170 0.008 0.000 0.331 34 I C -0.862 175.234 176.117 -0.035 0.000 1.406 34 I CA -0.259 61.024 61.300 -0.029 0.000 1.139 34 I CB 0.338 38.325 38.000 -0.022 0.000 1.056 34 I HN -0.063 nan 8.210 nan 0.000 0.399 35 E N 2.372 122.547 120.200 -0.042 0.000 2.340 35 E HA -0.170 4.184 4.350 0.008 0.000 0.240 35 E C 0.089 176.656 176.600 -0.054 0.000 1.154 35 E CA 1.155 57.528 56.400 -0.045 0.000 0.717 35 E CB -1.727 27.952 29.700 -0.034 0.000 1.250 35 E HN 0.878 nan 8.360 nan 0.000 0.386 36 T N -3.514 110.997 114.554 -0.073 0.000 2.804 36 T HA 0.862 5.217 4.350 0.008 0.000 0.290 36 T C 0.371 174.995 174.700 -0.127 0.000 1.099 36 T CA -0.307 61.741 62.100 -0.087 0.000 1.011 36 T CB 3.012 71.834 68.868 -0.077 0.000 1.291 36 T HN 0.344 nan 8.240 nan 0.000 0.523 37 G N -0.886 107.823 108.800 -0.153 0.000 2.684 37 G HA2 0.701 4.666 3.960 0.008 0.000 0.290 37 G HA3 0.701 4.666 3.960 0.008 0.000 0.290 37 G C -1.255 173.475 174.900 -0.283 0.000 1.425 37 G CA -0.542 44.425 45.100 -0.221 0.000 0.822 37 G HN 1.064 nan 8.290 nan 0.000 0.482 38 A N 0.098 122.648 122.820 -0.450 0.000 2.320 38 A HA 0.538 4.863 4.320 0.008 0.000 0.287 38 A C 1.235 178.423 177.584 -0.659 0.000 1.181 38 A CA -0.433 51.141 52.037 -0.772 0.000 0.831 38 A CB 0.928 19.069 19.000 -1.432 0.000 1.102 38 A HN 1.187 nan 8.150 nan 0.000 0.513 39 L N 2.762 123.775 121.223 -0.350 0.000 2.191 39 L HA -0.078 4.267 4.340 0.008 0.000 0.212 39 L C 1.920 178.765 176.870 -0.042 0.000 1.103 39 L CA 2.217 56.985 54.840 -0.120 0.000 0.769 39 L CB -0.586 41.491 42.059 0.030 0.000 0.908 39 L HN 0.968 nan 8.230 nan 0.000 0.438 40 W N -2.158 119.159 121.300 0.028 0.000 2.961 40 W HA 0.111 4.776 4.660 0.008 0.000 0.240 40 W C 1.310 177.823 176.519 -0.011 0.000 1.305 40 W CA 0.720 58.080 57.345 0.024 0.000 1.465 40 W CB -1.616 27.881 29.460 0.061 0.000 1.135 40 W HN -0.039 nan 8.180 nan 0.000 0.688 41 T N 0.856 115.200 114.554 -0.350 0.000 3.100 41 T HA 0.075 4.429 4.350 0.008 0.000 0.253 41 T C 0.502 175.094 174.700 -0.180 0.000 1.118 41 T CA 0.547 62.448 62.100 -0.331 0.000 1.058 41 T CB -0.352 68.152 68.868 -0.607 0.000 0.953 41 T HN 0.051 nan 8.240 nan 0.000 0.515 42 V N -1.605 118.235 119.914 -0.123 0.000 2.483 42 V HA 0.878 5.003 4.120 0.008 0.000 0.297 42 V C -0.180 175.899 176.094 -0.025 0.000 1.027 42 V CA -1.487 60.769 62.300 -0.075 0.000 0.855 42 V CB 0.469 32.238 31.823 -0.090 0.000 0.995 42 V HN 0.361 nan 8.190 nan 0.000 0.424 43 A N 3.294 126.110 122.820 -0.007 0.000 2.331 43 A HA -0.062 4.263 4.320 0.008 0.000 0.274 43 A C -0.030 177.540 177.584 -0.024 0.000 1.395 43 A CA 0.850 52.881 52.037 -0.010 0.000 0.721 43 A CB -2.285 16.706 19.000 -0.015 0.000 1.160 43 A HN 2.228 nan 8.150 nan 0.000 0.345 44 N N -0.611 118.080 118.700 -0.015 0.000 2.381 44 N HA 0.676 5.421 4.740 0.008 0.000 0.294 44 N C -0.237 175.265 175.510 -0.013 0.000 1.216 44 N CA -0.670 52.379 53.050 -0.002 0.000 0.803 44 N CB 0.880 39.374 38.487 0.012 0.000 1.372 44 N HN 0.138 nan 8.380 nan 0.000 0.500 45 D N 0.039 120.431 120.400 -0.013 0.000 2.338 45 D HA 0.065 4.710 4.640 0.008 0.000 0.239 45 D C 0.458 176.734 176.300 -0.039 0.000 1.095 45 D CA 0.311 54.285 54.000 -0.042 0.000 0.888 45 D CB -0.804 39.952 40.800 -0.073 0.000 0.899 45 D HN 0.697 nan 8.370 nan 0.000 0.525 46 I N -2.992 117.572 120.570 -0.011 0.000 6.043 46 I HA -0.393 3.781 4.170 0.008 0.000 0.132 46 I C -1.091 175.036 176.117 0.017 0.000 1.696 46 I CA 0.292 61.593 61.300 0.002 0.000 2.423 46 I CB -1.801 36.193 38.000 -0.010 0.000 3.182 46 I HN -0.097 nan 8.210 nan 0.000 0.278 47 E N -0.799 119.425 120.200 0.040 0.000 5.642 47 E HA -0.140 4.215 4.350 0.008 0.000 0.186 47 E C -1.353 175.234 176.600 -0.022 0.000 1.588 47 E CA 0.936 57.399 56.400 0.105 0.000 1.263 47 E CB -0.389 29.432 29.700 0.201 0.000 1.005 47 E HN 0.592 nan 8.360 nan 0.000 0.322 48 P HA -0.039 nan 4.420 nan 0.000 0.245 48 P C 0.959 178.089 177.300 -0.285 0.000 1.206 48 P CA 0.533 63.452 63.100 -0.302 0.000 0.781 48 P CB 0.037 31.488 31.700 -0.416 0.000 0.994 49 W N 2.427 123.691 121.300 -0.059 0.000 2.358 49 W HA -0.066 4.598 4.660 0.007 0.000 0.303 49 W C 1.003 177.455 176.519 -0.112 0.000 1.208 49 W CA 0.721 58.031 57.345 -0.058 0.000 1.274 49 W CB -0.411 29.037 29.460 -0.021 0.000 1.138 49 W HN 0.093 nan 8.180 nan 0.000 0.515 50 E N -1.395 118.850 120.200 0.075 0.000 2.392 50 E HA 0.361 4.716 4.350 0.008 0.000 0.279 50 E C -2.822 173.636 176.600 -0.237 0.000 0.964 50 E CA -2.505 53.787 56.400 -0.179 0.000 0.777 50 E CB 1.407 31.064 29.700 -0.070 0.000 1.249 50 E HN -0.354 nan 8.360 nan 0.000 0.449 51 P HA 0.076 nan 4.420 nan 0.000 0.267 51 P C -0.888 176.358 177.300 -0.089 0.000 1.200 51 P CA -0.105 62.815 63.100 -0.301 0.000 0.772 51 P CB 0.477 31.930 31.700 -0.411 0.000 0.855 52 T N 3.398 117.932 114.554 -0.034 0.000 2.772 52 T HA 0.393 4.748 4.350 0.008 0.000 0.288 52 T C -2.358 172.354 174.700 0.020 0.000 0.994 52 T CA -1.512 60.601 62.100 0.022 0.000 0.951 52 T CB 0.386 69.264 68.868 0.016 0.000 0.933 52 T HN 0.225 nan 8.240 nan 0.000 0.447 53 P HA 0.218 nan 4.420 nan 0.000 0.264 53 P C 0.316 177.615 177.300 -0.001 0.000 1.193 53 P CA -0.218 62.897 63.100 0.025 0.000 0.763 53 P CB 0.789 32.509 31.700 0.034 0.000 0.810 54 K N 0.238 120.618 120.400 -0.033 0.000 2.334 54 K HA 0.135 4.460 4.320 0.008 0.000 0.195 54 K C 0.444 177.004 176.600 -0.066 0.000 1.045 54 K CA 0.289 56.540 56.287 -0.059 0.000 1.004 54 K CB 0.337 32.772 32.500 -0.108 0.000 0.837 54 K HN 0.352 nan 8.250 nan 0.000 0.510 55 S N 0.727 116.391 115.700 -0.058 0.000 2.616 55 S HA 0.570 5.045 4.470 0.008 0.000 0.277 55 S C -0.369 174.237 174.600 0.009 0.000 1.234 55 S CA -1.002 57.178 58.200 -0.032 0.000 1.028 55 S CB 1.708 64.889 63.200 -0.032 0.000 0.988 55 S HN 0.261 nan 8.310 nan 0.000 0.522 56 A N 2.937 125.773 122.820 0.026 0.000 2.312 56 A HA 0.732 5.057 4.320 0.008 0.000 0.328 56 A C -2.669 174.961 177.584 0.077 0.000 1.158 56 A CA -2.093 49.971 52.037 0.044 0.000 0.821 56 A CB 0.058 19.077 19.000 0.032 0.000 1.170 56 A HN 0.529 nan 8.150 nan 0.000 0.490 57 P HA 0.308 nan 4.420 nan 0.000 0.271 57 P C -0.803 176.621 177.300 0.208 0.000 1.220 57 P CA 0.179 63.417 63.100 0.230 0.000 0.768 57 P CB 0.848 32.718 31.700 0.283 0.000 0.848 58 V N 3.274 123.190 119.914 0.002 0.000 2.841 58 V HA 0.338 4.462 4.120 0.008 0.000 0.310 58 V C -0.312 175.247 176.094 -0.893 0.000 1.090 58 V CA -0.673 61.323 62.300 -0.507 0.000 0.930 58 V CB 1.761 33.059 31.823 -0.876 0.000 1.014 58 V HN 0.621 nan 8.190 nan 0.000 0.425 59 H N 2.894 121.211 119.070 -1.256 0.000 2.499 59 H HA 0.585 5.146 4.556 0.008 0.000 0.340 59 H C -1.591 173.288 175.328 -0.748 0.000 1.148 59 H CA -0.995 54.437 56.048 -1.027 0.000 1.215 59 H CB 1.377 30.389 29.762 -1.251 0.000 1.529 59 H HN 0.626 nan 8.280 nan 0.000 0.510 60 W N 5.689 126.625 121.300 -0.607 0.000 2.517 60 W HA 0.261 4.926 4.660 0.008 0.000 0.301 60 W C -0.631 175.625 176.519 -0.439 0.000 1.002 60 W CA -0.813 56.291 57.345 -0.401 0.000 1.415 60 W CB 1.087 30.453 29.460 -0.157 0.000 1.275 60 W HN 0.491 nan 8.180 nan 0.000 0.413 61 K N 2.265 122.519 120.400 -0.243 0.000 2.416 61 K HA -0.081 4.244 4.320 0.008 0.000 0.283 61 K C 1.294 177.997 176.600 0.172 0.000 1.037 61 K CA -0.166 56.111 56.287 -0.017 0.000 0.995 61 K CB 1.478 34.003 32.500 0.042 0.000 0.938 61 K HN 0.585 nan 8.250 nan 0.000 0.475 62 W N 3.620 124.969 121.300 0.082 0.000 2.342 62 W HA -0.283 4.382 4.660 0.008 0.000 0.297 62 W C 1.109 177.666 176.519 0.063 0.000 1.213 62 W CA 1.718 59.119 57.345 0.093 0.000 1.251 62 W CB 0.037 29.589 29.460 0.154 0.000 1.136 62 W HN 0.610 nan 8.180 nan 0.000 0.526 63 S N 1.224 116.913 115.700 -0.018 0.000 2.369 63 S HA -0.273 4.202 4.470 0.008 0.000 0.225 63 S C 1.206 175.688 174.600 -0.197 0.000 1.043 63 S CA 2.044 60.159 58.200 -0.143 0.000 1.074 63 S CB -0.921 62.277 63.200 -0.003 0.000 0.962 63 S HN 0.302 nan 8.310 nan 0.000 0.433 64 D N 1.028 121.369 120.400 -0.099 0.000 2.097 64 D HA 0.003 4.648 4.640 0.008 0.000 0.197 64 D C 1.988 178.206 176.300 -0.137 0.000 0.984 64 D CA 0.536 54.481 54.000 -0.091 0.000 0.826 64 D CB -0.488 40.294 40.800 -0.030 0.000 0.973 64 D HN 0.135 nan 8.370 nan 0.000 0.460 65 L N 1.351 122.502 121.223 -0.120 0.000 1.955 65 L HA -0.154 4.191 4.340 0.008 0.000 0.213 65 L C 2.510 179.193 176.870 -0.310 0.000 1.072 65 L CA 1.637 56.404 54.840 -0.123 0.000 0.755 65 L CB -0.628 41.468 42.059 0.062 0.000 0.888 65 L HN -0.086 nan 8.230 nan 0.000 0.432 66 R N -0.841 119.232 120.500 -0.712 0.000 2.096 66 R HA -0.220 4.125 4.340 0.008 0.000 0.240 66 R C 2.530 178.563 176.300 -0.446 0.000 1.139 66 R CA 1.691 57.270 56.100 -0.870 0.000 0.952 66 R CB -0.378 28.957 30.300 -1.608 0.000 0.854 66 R HN 0.250 nan 8.270 nan 0.000 0.436 67 R N 0.427 120.705 120.500 -0.369 0.000 2.081 67 R HA -0.125 4.220 4.340 0.008 0.000 0.235 67 R C 1.552 177.754 176.300 -0.162 0.000 1.131 67 R CA 1.651 57.618 56.100 -0.222 0.000 0.960 67 R CB -0.095 30.098 30.300 -0.177 0.000 0.856 67 R HN 0.322 nan 8.270 nan 0.000 0.436 68 E N 0.061 120.167 120.200 -0.156 0.000 2.216 68 E HA -0.057 4.297 4.350 0.008 0.000 0.192 68 E C 2.071 178.601 176.600 -0.117 0.000 0.988 68 E CA 0.667 56.998 56.400 -0.116 0.000 0.834 68 E CB 0.001 29.643 29.700 -0.097 0.000 0.772 68 E HN 0.180 nan 8.360 nan 0.000 0.479 69 V N 1.393 121.219 119.914 -0.146 0.000 2.379 69 V HA -0.180 3.944 4.120 0.008 0.000 0.245 69 V C 2.316 178.339 176.094 -0.118 0.000 1.044 69 V CA 0.956 63.174 62.300 -0.137 0.000 1.036 69 V CB -0.351 31.377 31.823 -0.158 0.000 0.664 69 V HN 0.202 nan 8.190 nan 0.000 0.453 70 L N -0.010 121.140 121.223 -0.122 0.000 2.093 70 L HA -0.067 4.278 4.340 0.008 0.000 0.208 70 L C 2.576 179.404 176.870 -0.070 0.000 1.085 70 L CA 1.716 56.501 54.840 -0.091 0.000 0.755 70 L CB -1.380 40.624 42.059 -0.092 0.000 0.904 70 L HN 0.319 nan 8.230 nan 0.000 0.435 71 R N -0.502 119.954 120.500 -0.073 0.000 2.159 71 R HA -0.138 4.207 4.340 0.008 0.000 0.237 71 R C 2.176 178.449 176.300 -0.045 0.000 1.131 71 R CA 1.168 57.235 56.100 -0.055 0.000 0.982 71 R CB -0.242 30.024 30.300 -0.057 0.000 0.868 71 R HN 0.348 nan 8.270 nan 0.000 0.453 72 A N 1.000 123.789 122.820 -0.051 0.000 2.015 72 A HA -0.117 4.208 4.320 0.008 0.000 0.219 72 A C 2.014 179.582 177.584 -0.028 0.000 1.163 72 A CA 0.962 52.976 52.037 -0.039 0.000 0.646 72 A CB -0.378 18.594 19.000 -0.046 0.000 0.806 72 A HN 0.187 nan 8.150 nan 0.000 0.448 73 I N 0.034 120.586 120.570 -0.030 0.000 2.118 73 I HA -0.271 3.904 4.170 0.008 0.000 0.241 73 I C 1.543 177.654 176.117 -0.010 0.000 1.070 73 I CA 1.728 63.018 61.300 -0.018 0.000 1.327 73 I CB -0.362 37.627 38.000 -0.018 0.000 1.034 73 I HN 0.217 nan 8.210 nan 0.000 0.405 74 D N 0.176 120.568 120.400 -0.013 0.000 2.323 74 D HA 0.041 4.686 4.640 0.008 0.000 0.209 74 D C 2.169 178.465 176.300 -0.007 0.000 0.973 74 D CA 0.804 54.799 54.000 -0.008 0.000 0.874 74 D CB 0.208 41.002 40.800 -0.010 0.000 0.930 74 D HN 0.336 nan 8.370 nan 0.000 0.521 75 L N 0.034 121.251 121.223 -0.010 0.000 2.416 75 L HA 0.104 4.449 4.340 0.008 0.000 0.216 75 L C 0.991 177.860 176.870 -0.003 0.000 1.098 75 L CA 0.013 54.849 54.840 -0.008 0.000 0.840 75 L CB 0.486 42.537 42.059 -0.012 0.000 0.981 75 L HN -0.157 nan 8.230 nan 0.000 0.462 76 V N 1.127 121.041 119.914 -0.001 0.000 2.637 76 V HA 0.066 4.191 4.120 0.008 0.000 0.296 76 V C 0.731 176.830 176.094 0.008 0.000 1.046 76 V CA -0.277 62.026 62.300 0.005 0.000 1.066 76 V CB 1.024 32.851 31.823 0.007 0.000 0.968 76 V HN 0.241 nan 8.190 nan 0.000 0.483 77 R N 6.952 127.458 120.500 0.009 0.000 2.747 77 R HA 0.286 4.631 4.340 0.008 0.000 0.278 77 R C -1.244 175.064 176.300 0.013 0.000 1.153 77 R CA -0.548 55.558 56.100 0.010 0.000 1.206 77 R CB -0.266 30.039 30.300 0.009 0.000 1.161 77 R HN 0.564 nan 8.270 nan 0.000 0.589 78 P HA -0.154 nan 4.420 nan 0.000 0.215 78 P C -0.582 176.729 177.300 0.019 0.000 1.157 78 P CA 1.508 64.618 63.100 0.017 0.000 0.874 78 P CB 0.107 31.816 31.700 0.015 0.000 0.790 79 E N -0.304 119.906 120.200 0.016 0.000 2.369 79 E HA 0.114 4.469 4.350 0.008 0.000 0.255 79 E C 0.507 177.117 176.600 0.017 0.000 1.172 79 E CA 0.002 56.411 56.400 0.016 0.000 0.932 79 E CB -0.221 29.485 29.700 0.010 0.000 1.040 79 E HN 0.028 nan 8.360 nan 0.000 0.454 80 D N -1.135 119.275 120.400 0.017 0.000 2.911 80 D HA -0.243 4.402 4.640 0.008 0.000 0.199 80 D C 0.861 177.177 176.300 0.028 0.000 1.041 80 D CA 1.195 55.206 54.000 0.019 0.000 1.013 80 D CB -1.544 39.267 40.800 0.017 0.000 1.093 80 D HN 0.414 nan 8.370 nan 0.000 0.431 81 A N 0.421 123.260 122.820 0.032 0.000 1.969 81 A HA 0.255 4.580 4.320 0.008 0.000 0.218 81 A C 2.431 180.049 177.584 0.057 0.000 1.169 81 A CA 2.155 54.216 52.037 0.041 0.000 0.635 81 A CB -0.618 18.408 19.000 0.043 0.000 0.810 81 A HN 0.406 nan 8.150 nan 0.000 0.445 82 G N -1.163 107.673 108.800 0.061 0.000 2.511 82 G HA2 -0.078 3.887 3.960 0.008 0.000 0.217 82 G HA3 -0.078 3.887 3.960 0.008 0.000 0.217 82 G C 1.488 176.437 174.900 0.082 0.000 1.133 82 G CA 0.263 45.413 45.100 0.085 0.000 0.792 82 G HN 0.480 nan 8.290 nan 0.000 0.539 83 R N -0.027 120.505 120.500 0.053 0.000 2.426 83 R HA 0.185 4.530 4.340 0.008 0.000 0.263 83 R C 0.710 177.043 176.300 0.054 0.000 0.961 83 R CA -0.406 55.722 56.100 0.048 0.000 1.086 83 R CB 0.209 30.522 30.300 0.021 0.000 1.186 83 R HN 0.065 nan 8.270 nan 0.000 0.537 84 R N 1.735 122.263 120.500 0.046 0.000 2.878 84 R HA 0.090 4.435 4.340 0.008 0.000 0.239 84 R C -1.194 175.107 176.300 0.001 0.000 1.515 84 R CA 0.221 56.335 56.100 0.023 0.000 1.210 84 R CB 0.116 30.423 30.300 0.011 0.000 1.209 84 R HN -0.071 nan 8.270 nan 0.000 0.610 85 V N 3.731 123.662 119.914 0.027 0.000 2.777 85 V HA 0.264 4.389 4.120 0.008 0.000 0.306 85 V C -1.046 175.079 176.094 0.052 0.000 1.112 85 V CA -0.779 61.529 62.300 0.012 0.000 0.917 85 V CB 2.399 34.257 31.823 0.058 0.000 1.018 85 V HN 0.196 nan 8.190 nan 0.000 0.426 86 V N 8.479 128.374 119.914 -0.031 0.000 2.372 86 V HA 0.318 4.443 4.120 0.008 0.000 0.261 86 V C -0.202 175.828 176.094 -0.105 0.000 1.055 86 V CA -0.242 62.012 62.300 -0.077 0.000 0.930 86 V CB 0.310 32.053 31.823 -0.134 0.000 1.031 86 V HN 0.887 nan 8.190 nan 0.000 0.479 87 Y N 4.526 124.736 120.300 -0.151 0.000 2.310 87 Y HA 0.724 5.279 4.550 0.008 0.000 0.326 87 Y C -0.155 175.533 175.900 -0.353 0.000 1.151 87 Y CA -1.533 56.379 58.100 -0.313 0.000 1.195 87 Y CB 0.553 38.837 38.460 -0.294 0.000 1.210 87 Y HN 0.426 nan 8.280 nan 0.000 0.483 88 L N 5.908 126.837 121.223 -0.489 0.000 2.369 88 L HA 0.353 4.698 4.340 0.008 0.000 0.279 88 L C 0.441 177.195 176.870 -0.193 0.000 1.108 88 L CA -0.163 54.291 54.840 -0.642 0.000 0.852 88 L CB 0.293 41.560 42.059 -1.320 0.000 1.169 88 L HN 0.713 nan 8.230 nan 0.000 0.452 89 R N 4.123 124.625 120.500 0.004 0.000 2.275 89 R HA 0.173 4.517 4.340 0.008 0.000 0.326 89 R C -0.468 175.978 176.300 0.244 0.000 0.973 89 R CA -0.585 55.598 56.100 0.138 0.000 0.854 89 R CB 0.801 31.100 30.300 -0.003 0.000 1.156 89 R HN 0.625 nan 8.270 nan 0.000 0.487 90 N N 5.853 124.690 118.700 0.229 0.000 2.452 90 N HA 0.018 4.763 4.740 0.008 0.000 0.266 90 N C -1.645 173.923 175.510 0.096 0.000 1.209 90 N CA -1.187 51.967 53.050 0.173 0.000 0.929 90 N CB 1.459 40.021 38.487 0.125 0.000 1.063 90 N HN 0.442 nan 8.380 nan 0.000 0.472 91 P HA -0.133 nan 4.420 nan 0.000 0.221 91 P C 0.175 177.491 177.300 0.028 0.000 1.145 91 P CA 1.381 64.504 63.100 0.038 0.000 0.795 91 P CB 0.386 32.096 31.700 0.016 0.000 0.775 92 Q N -1.396 118.416 119.800 0.020 0.000 2.188 92 Q HA 0.189 4.534 4.340 0.008 0.000 0.212 92 Q C 1.007 176.997 176.000 -0.016 0.000 0.846 92 Q CA -0.028 55.776 55.803 0.002 0.000 0.989 92 Q CB 0.460 29.195 28.738 -0.004 0.000 1.114 92 Q HN -0.022 nan 8.270 nan 0.000 0.488 93 R N -0.533 119.966 120.500 -0.001 0.000 2.582 93 R HA 0.181 4.526 4.340 0.008 0.000 0.453 93 R C 0.616 176.931 176.300 0.026 0.000 0.969 93 R CA 0.094 56.177 56.100 -0.027 0.000 1.113 93 R CB 0.370 30.634 30.300 -0.059 0.000 1.507 93 R HN -0.037 nan 8.270 nan 0.000 0.587 94 K N 0.425 120.855 120.400 0.050 0.000 2.097 94 K HA -0.151 4.174 4.320 0.008 0.000 0.206 94 K C 1.042 177.687 176.600 0.074 0.000 1.049 94 K CA 1.698 58.038 56.287 0.088 0.000 0.933 94 K CB 0.066 32.613 32.500 0.077 0.000 0.717 94 K HN 0.305 nan 8.250 nan 0.000 0.442 95 D N 0.890 121.317 120.400 0.045 0.000 2.182 95 D HA -0.146 4.499 4.640 0.008 0.000 0.201 95 D C 1.585 177.914 176.300 0.049 0.000 0.986 95 D CA 1.573 55.597 54.000 0.041 0.000 0.847 95 D CB -0.330 40.489 40.800 0.032 0.000 0.942 95 D HN 0.273 nan 8.370 nan 0.000 0.467 96 V N -4.828 115.117 119.914 0.052 0.000 3.477 96 V HA 0.352 4.477 4.120 0.008 0.000 0.297 96 V C 0.537 176.683 176.094 0.086 0.000 1.433 96 V CA -0.149 62.200 62.300 0.081 0.000 1.052 96 V CB -0.179 31.725 31.823 0.135 0.000 0.895 96 V HN 0.046 nan 8.190 nan 0.000 0.438 97 S N 0.618 116.368 115.700 0.084 0.000 3.706 97 S HA -0.121 4.354 4.470 0.008 0.000 0.363 97 S C 0.543 175.245 174.600 0.171 0.000 0.999 97 S CA 0.616 58.882 58.200 0.111 0.000 1.143 97 S CB -1.594 61.566 63.200 -0.068 0.000 0.902 97 S HN 1.729 nan 8.310 nan 0.000 0.476 98 A N 0.112 123.005 122.820 0.122 0.000 2.295 98 A HA 0.883 5.208 4.320 0.008 0.000 0.318 98 A C 1.118 178.741 177.584 0.066 0.000 1.134 98 A CA 0.073 52.168 52.037 0.096 0.000 0.827 98 A CB 0.868 19.876 19.000 0.013 0.000 1.136 98 A HN 1.004 nan 8.150 nan 0.000 0.493 99 A N -0.091 122.742 122.820 0.021 0.000 1.984 99 A HA 0.379 4.704 4.320 0.008 0.000 0.214 99 A C 0.705 178.360 177.584 0.118 0.000 1.173 99 A CA 1.161 53.220 52.037 0.036 0.000 0.673 99 A CB -0.329 18.595 19.000 -0.126 0.000 0.830 99 A HN 1.209 nan 8.150 nan 0.000 0.453 100 c N -2.502 116.123 118.600 0.042 0.000 3.050 100 c HA 0.529 5.104 4.570 0.008 0.000 0.416 100 c C 1.080 175.145 174.090 -0.041 0.000 0.994 100 c CA -0.201 56.136 56.329 0.015 0.000 1.222 100 c CB 0.471 42.993 42.510 0.020 0.000 1.612 100 c HN 1.750 nan 8.230 nan 0.000 0.550 101 G N 3.867 112.590 108.800 -0.129 0.000 2.602 101 G HA2 -0.344 3.621 3.960 0.008 0.000 0.310 101 G HA3 -0.344 3.621 3.960 0.008 0.000 0.310 101 G C 0.131 174.763 174.900 -0.447 0.000 1.183 101 G CA 1.242 46.179 45.100 -0.271 0.000 0.979 101 G HN 0.917 nan 8.290 nan 0.000 0.545 102 W N -0.027 121.314 121.300 0.068 0.000 2.764 102 W HA 0.718 5.382 4.660 0.008 0.000 0.427 102 W C -0.197 176.381 176.519 0.098 0.000 0.896 102 W CA -0.739 56.650 57.345 0.075 0.000 2.307 102 W CB 0.421 29.917 29.460 0.061 0.000 1.192 102 W HN 0.247 nan 8.180 nan 0.000 0.731 103 L N 0.693 122.054 121.223 0.231 0.000 2.329 103 L HA 0.485 4.830 4.340 0.008 0.000 0.279 103 L C -0.544 176.474 176.870 0.247 0.000 1.014 103 L CA -1.158 53.828 54.840 0.244 0.000 0.814 103 L CB 0.730 42.907 42.059 0.197 0.000 1.257 103 L HN -0.099 nan 8.230 nan 0.000 0.424 104 F N 2.215 122.243 119.950 0.131 0.000 2.425 104 F HA 0.707 5.239 4.527 0.008 0.000 0.331 104 F C 0.118 175.987 175.800 0.115 0.000 1.085 104 F CA 0.056 58.109 58.000 0.088 0.000 1.028 104 F CB 1.651 40.673 39.000 0.038 0.000 1.177 104 F HN 0.406 nan 8.300 nan 0.000 0.487 105 S N 2.993 118.309 115.700 -0.639 0.000 2.572 105 S HA 0.779 5.254 4.470 0.008 0.000 0.274 105 S C -0.756 173.477 174.600 -0.612 0.000 1.150 105 S CA -0.195 57.783 58.200 -0.371 0.000 0.944 105 S CB 1.125 64.238 63.200 -0.145 0.000 1.071 105 S HN 1.192 nan 8.310 nan 0.000 0.479 106 G N 2.641 111.295 108.800 -0.244 0.000 2.642 106 G HA2 0.685 4.649 3.960 0.008 0.000 0.293 106 G HA3 0.685 4.649 3.960 0.008 0.000 0.293 106 G C -1.569 173.262 174.900 -0.114 0.000 1.341 106 G CA -0.590 44.425 45.100 -0.141 0.000 0.916 106 G HN 0.615 nan 8.290 nan 0.000 0.474 107 I N 0.777 121.254 120.570 -0.155 0.000 2.389 107 I HA 0.414 4.589 4.170 0.008 0.000 0.288 107 I C -0.168 175.753 176.117 -0.327 0.000 0.999 107 I CA -0.567 60.603 61.300 -0.217 0.000 1.129 107 I CB 1.197 39.107 38.000 -0.150 0.000 1.288 107 I HN 0.453 nan 8.210 nan 0.000 0.444 108 Q N 3.334 122.736 119.800 -0.663 0.000 2.359 108 Q HA 0.696 5.041 4.340 0.008 0.000 0.275 108 Q C -0.840 174.606 176.000 -0.923 0.000 1.082 108 Q CA -0.759 54.538 55.803 -0.843 0.000 0.849 108 Q CB 3.003 31.041 28.738 -1.168 0.000 1.377 108 Q HN 0.556 nan 8.270 nan 0.000 0.452 109 T N 1.474 115.668 114.554 -0.600 0.000 2.881 109 T HA 0.614 4.969 4.350 0.008 0.000 0.290 109 T C -0.730 173.882 174.700 -0.146 0.000 1.000 109 T CA -0.515 61.382 62.100 -0.338 0.000 0.978 109 T CB 0.934 69.704 68.868 -0.164 0.000 0.997 109 T HN 0.387 nan 8.240 nan 0.000 0.443 110 M N 2.160 121.800 119.600 0.066 0.000 2.550 110 M HA 0.506 4.991 4.480 0.008 0.000 0.292 110 M C -0.716 175.670 176.300 0.143 0.000 1.221 110 M CA -0.959 54.447 55.300 0.176 0.000 0.873 110 M CB 2.948 35.757 32.600 0.348 0.000 1.727 110 M HN 0.354 nan 8.290 nan 0.000 0.459 111 K N -0.054 120.411 120.400 0.108 0.000 2.211 111 K HA 0.646 4.971 4.320 0.008 0.000 0.237 111 K C 0.797 177.450 176.600 0.089 0.000 1.002 111 K CA -0.389 55.949 56.287 0.084 0.000 0.885 111 K CB 1.339 33.875 32.500 0.059 0.000 1.136 111 K HN 0.783 nan 8.250 nan 0.000 0.448 112 A N 1.044 123.908 122.820 0.074 0.000 1.940 112 A HA -0.226 4.098 4.320 0.008 0.000 0.221 112 A C 1.963 179.595 177.584 0.080 0.000 1.190 112 A CA 2.606 54.687 52.037 0.073 0.000 0.647 112 A CB -1.372 17.660 19.000 0.054 0.000 0.821 112 A HN 0.921 nan 8.150 nan 0.000 0.457 113 G N -0.660 108.182 108.800 0.069 0.000 2.411 113 G HA2 0.080 4.045 3.960 0.008 0.000 0.213 113 G HA3 0.080 4.045 3.960 0.008 0.000 0.213 113 G C 0.561 175.511 174.900 0.083 0.000 1.166 113 G CA 0.303 45.443 45.100 0.066 0.000 0.802 113 G HN 0.676 nan 8.290 nan 0.000 0.533 114 E N 0.485 120.738 120.200 0.088 0.000 2.467 114 E HA 0.293 4.647 4.350 0.008 0.000 0.264 114 E C 0.212 176.879 176.600 0.111 0.000 1.020 114 E CA 0.390 56.849 56.400 0.099 0.000 0.945 114 E CB 0.376 30.140 29.700 0.107 0.000 0.942 114 E HN 0.562 nan 8.360 nan 0.000 0.449 115 R N -0.249 120.325 120.500 0.123 0.000 2.643 115 R HA 0.708 5.053 4.340 0.008 0.000 0.269 115 R C -1.691 174.733 176.300 0.207 0.000 1.037 115 R CA -0.837 55.344 56.100 0.136 0.000 0.894 115 R CB 1.351 31.746 30.300 0.158 0.000 1.238 115 R HN 0.448 nan 8.270 nan 0.000 0.459 116 A N 1.435 124.376 122.820 0.202 0.000 2.299 116 A HA 0.810 5.135 4.320 0.008 0.000 0.332 116 A C 0.130 177.809 177.584 0.157 0.000 1.131 116 A CA -0.440 51.714 52.037 0.194 0.000 0.844 116 A CB 1.182 20.293 19.000 0.184 0.000 1.251 116 A HN 0.901 nan 8.150 nan 0.000 0.486 117 G N -0.854 107.907 108.800 -0.064 0.000 2.599 117 G HA2 0.569 4.534 3.960 0.008 0.000 0.264 117 G HA3 0.569 4.534 3.960 0.008 0.000 0.264 117 G C 0.136 174.880 174.900 -0.260 0.000 1.200 117 G CA 0.277 45.120 45.100 -0.428 0.000 0.896 117 G HN 1.452 nan 8.290 nan 0.000 0.536 118 A N 0.968 123.590 122.820 -0.330 0.000 2.301 118 A HA 0.710 5.035 4.320 0.008 0.000 0.312 118 A C 0.092 177.613 177.584 -0.104 0.000 1.182 118 A CA -0.668 51.200 52.037 -0.282 0.000 0.826 118 A CB 0.361 19.211 19.000 -0.250 0.000 1.134 118 A HN 1.004 nan 8.150 nan 0.000 0.501 119 H N 0.930 119.916 119.070 -0.139 0.000 2.949 119 H HA 0.769 5.329 4.556 0.008 0.000 0.356 119 H C -0.990 174.172 175.328 -0.278 0.000 1.212 119 H CA -1.077 54.896 56.048 -0.124 0.000 1.136 119 H CB 1.533 31.101 29.762 -0.324 0.000 1.869 119 H HN 0.721 nan 8.280 nan 0.000 0.556 120 R N 1.377 121.736 120.500 -0.235 0.000 2.574 120 R HA 0.318 4.663 4.340 0.008 0.000 0.288 120 R C -1.871 174.204 176.300 -0.374 0.000 1.004 120 R CA -0.540 55.260 56.100 -0.500 0.000 0.895 120 R CB 1.603 31.238 30.300 -1.110 0.000 1.191 120 R HN 0.997 nan 8.270 nan 0.000 0.444 121 H N 1.371 120.407 119.070 -0.058 0.000 2.980 121 H HA 0.529 5.089 4.556 0.008 0.000 0.367 121 H C 0.097 175.449 175.328 0.041 0.000 1.206 121 H CA -0.322 55.738 56.048 0.019 0.000 1.126 121 H CB 1.595 31.438 29.762 0.135 0.000 1.838 121 H HN 0.537 nan 8.280 nan 0.000 0.552 122 A N 1.487 124.476 122.820 0.281 0.000 1.972 122 A HA 0.231 4.556 4.320 0.008 0.000 0.219 122 A C 1.506 179.200 177.584 0.183 0.000 1.169 122 A CA 0.961 53.121 52.037 0.205 0.000 0.635 122 A CB -1.064 18.103 19.000 0.279 0.000 0.810 122 A HN 1.023 nan 8.150 nan 0.000 0.446 123 A N 0.058 123.014 122.820 0.225 0.000 2.483 123 A HA 0.473 4.798 4.320 0.008 0.000 0.238 123 A C 0.510 178.217 177.584 0.204 0.000 1.070 123 A CA 0.202 52.327 52.037 0.148 0.000 0.770 123 A CB 0.006 19.001 19.000 -0.008 0.000 1.008 123 A HN 0.389 nan 8.150 nan 0.000 0.497 124 S N -0.033 115.723 115.700 0.093 0.000 2.565 124 S HA 0.728 5.203 4.470 0.008 0.000 0.290 124 S C 0.020 174.642 174.600 0.037 0.000 1.150 124 S CA 0.073 58.295 58.200 0.037 0.000 1.058 124 S CB 1.618 64.820 63.200 0.004 0.000 1.032 124 S HN 1.405 nan 8.310 nan 0.000 0.510 125 A N 2.220 125.036 122.820 -0.006 0.000 2.475 125 A HA 0.810 5.135 4.320 0.008 0.000 0.301 125 A C -1.316 176.241 177.584 -0.044 0.000 1.059 125 A CA -0.658 51.374 52.037 -0.007 0.000 0.710 125 A CB 0.961 20.003 19.000 0.069 0.000 1.288 125 A HN 0.745 nan 8.150 nan 0.000 0.408 126 L N 1.284 122.446 121.223 -0.102 0.000 2.346 126 L HA 0.659 5.004 4.340 0.008 0.000 0.274 126 L C 0.194 177.044 176.870 -0.033 0.000 1.007 126 L CA -0.624 54.168 54.840 -0.080 0.000 0.818 126 L CB 2.017 43.899 42.059 -0.295 0.000 1.284 126 L HN 0.832 nan 8.230 nan 0.000 0.424 127 R N 2.996 123.528 120.500 0.054 0.000 2.407 127 R HA 0.306 4.651 4.340 0.008 0.000 0.298 127 R C -1.706 174.642 176.300 0.080 0.000 1.166 127 R CA -0.499 55.611 56.100 0.017 0.000 1.006 127 R CB 0.955 31.133 30.300 -0.203 0.000 1.145 127 R HN 0.432 nan 8.270 nan 0.000 0.538 128 F N 6.348 126.275 119.950 -0.039 0.000 2.391 128 F HA 0.381 4.913 4.527 0.008 0.000 0.359 128 F C -0.047 175.729 175.800 -0.040 0.000 1.122 128 F CA -0.927 57.003 58.000 -0.117 0.000 1.120 128 F CB 0.647 39.449 39.000 -0.329 0.000 1.142 128 F HN 0.300 nan 8.300 nan 0.000 0.483 129 I N 8.145 128.381 120.570 -0.557 0.000 2.452 129 I HA 0.017 4.191 4.170 0.008 0.000 0.287 129 I C 0.764 176.533 176.117 -0.581 0.000 1.079 129 I CA 0.458 61.528 61.300 -0.384 0.000 1.387 129 I CB 0.921 38.727 38.000 -0.323 0.000 1.404 129 I HN 0.893 nan 8.210 nan 0.000 0.522 130 M N 3.698 123.073 119.600 -0.375 0.000 2.691 130 M HA 0.168 4.653 4.480 0.008 0.000 0.261 130 M C 0.594 176.384 176.300 -0.850 0.000 1.227 130 M CA 0.766 55.595 55.300 -0.785 0.000 1.197 130 M CB 0.602 32.743 32.600 -0.764 0.000 1.294 130 M HN 0.552 nan 8.290 nan 0.000 0.508 131 E N -0.157 119.833 120.200 -0.350 0.000 2.308 131 E HA 0.514 4.869 4.350 0.008 0.000 0.275 131 E C -0.917 175.666 176.600 -0.028 0.000 0.890 131 E CA -0.253 56.059 56.400 -0.147 0.000 0.754 131 E CB 2.267 31.997 29.700 0.049 0.000 1.207 131 E HN 0.283 nan 8.360 nan 0.000 0.426 132 G N 1.443 110.235 108.800 -0.014 0.000 2.384 132 G HA2 0.091 4.056 3.960 0.008 0.000 0.668 132 G HA3 0.091 4.056 3.960 0.008 0.000 0.668 132 G C -1.244 173.655 174.900 -0.002 0.000 1.280 132 G CA -0.276 44.834 45.100 0.018 0.000 0.992 132 G HN 0.566 nan 8.290 nan 0.000 0.512 133 S N -1.223 114.487 115.700 0.016 0.000 2.536 133 S HA 0.734 5.208 4.470 0.008 0.000 0.271 133 S C 0.676 175.290 174.600 0.023 0.000 1.134 133 S CA 1.232 59.439 58.200 0.010 0.000 0.897 133 S CB 1.055 64.265 63.200 0.016 0.000 1.094 133 S HN 2.857 nan 8.310 nan 0.000 0.473 134 G N 1.732 110.543 108.800 0.019 0.000 2.182 134 G HA2 0.007 3.971 3.960 0.008 0.000 0.248 134 G HA3 0.007 3.971 3.960 0.008 0.000 0.248 134 G C 0.257 175.198 174.900 0.068 0.000 1.042 134 G CA 0.136 45.261 45.100 0.041 0.000 0.775 134 G HN 1.309 nan 8.290 nan 0.000 0.501 135 A N -0.233 122.597 122.820 0.017 0.000 2.322 135 A HA 0.856 5.181 4.320 0.008 0.000 0.269 135 A C -0.110 177.486 177.584 0.020 0.000 1.094 135 A CA 0.323 52.335 52.037 -0.042 0.000 0.807 135 A CB 0.574 19.473 19.000 -0.169 0.000 1.047 135 A HN 1.868 nan 8.150 nan 0.000 0.487 136 Y N -1.331 118.903 120.300 -0.110 0.000 2.562 136 Y HA 0.802 5.357 4.550 0.008 0.000 0.345 136 Y C -0.580 175.281 175.900 -0.065 0.000 1.045 136 Y CA -0.869 57.182 58.100 -0.081 0.000 1.028 136 Y CB 1.228 39.657 38.460 -0.053 0.000 1.297 136 Y HN 0.496 nan 8.280 nan 0.000 0.463 137 T N 3.884 118.495 114.554 0.095 0.000 2.912 137 T HA 0.576 4.931 4.350 0.008 0.000 0.299 137 T C -1.212 173.559 174.700 0.118 0.000 1.052 137 T CA -0.479 61.634 62.100 0.023 0.000 0.996 137 T CB 1.476 70.358 68.868 0.023 0.000 1.070 137 T HN 0.578 nan 8.240 nan 0.000 0.465 138 I N 2.527 123.145 120.570 0.079 0.000 2.339 138 I HA 0.461 4.636 4.170 0.008 0.000 0.290 138 I C -0.538 175.630 176.117 0.084 0.000 0.994 138 I CA -0.573 60.783 61.300 0.093 0.000 1.191 138 I CB 1.595 39.645 38.000 0.082 0.000 1.343 138 I HN 0.294 nan 8.210 nan 0.000 0.458 139 V N 5.563 125.565 119.914 0.146 0.000 2.350 139 V HA 0.274 4.399 4.120 0.008 0.000 0.285 139 V C -0.299 175.973 176.094 0.297 0.000 1.014 139 V CA -0.673 61.743 62.300 0.194 0.000 0.831 139 V CB 1.139 33.059 31.823 0.162 0.000 1.000 139 V HN 0.768 nan 8.190 nan 0.000 0.433 140 D N 4.674 125.242 120.400 0.280 0.000 2.702 140 D HA -0.206 4.439 4.640 0.008 0.000 0.233 140 D C 1.369 177.733 176.300 0.107 0.000 1.164 140 D CA 1.986 56.153 54.000 0.278 0.000 0.638 140 D CB -0.966 40.026 40.800 0.320 0.000 1.041 140 D HN 1.333 nan 8.370 nan 0.000 0.422 141 G N -0.942 107.881 108.800 0.039 0.000 2.234 141 G HA2 -0.332 3.633 3.960 0.008 0.000 0.235 141 G HA3 -0.332 3.633 3.960 0.008 0.000 0.235 141 G C 0.102 174.911 174.900 -0.150 0.000 0.997 141 G CA 0.166 45.206 45.100 -0.100 0.000 0.623 141 G HN 0.608 nan 8.290 nan 0.000 0.514 142 H N 1.096 120.224 119.070 0.096 0.000 2.782 142 H HA 0.535 5.096 4.556 0.008 0.000 0.285 142 H C 0.410 175.767 175.328 0.049 0.000 1.093 142 H CA 0.164 56.257 56.048 0.075 0.000 1.410 142 H CB 1.066 30.885 29.762 0.096 0.000 1.439 142 H HN 0.250 nan 8.280 nan 0.000 0.469 143 K N 3.745 124.213 120.400 0.114 0.000 2.227 143 K HA 0.382 4.706 4.320 0.008 0.000 0.280 143 K C -0.851 175.786 176.600 0.062 0.000 1.041 143 K CA -0.736 55.595 56.287 0.073 0.000 0.905 143 K CB 0.631 33.132 32.500 0.000 0.000 1.068 143 K HN 0.471 nan 8.250 nan 0.000 0.470 144 V N 0.469 120.424 119.914 0.069 0.000 2.735 144 V HA 0.514 4.639 4.120 0.008 0.000 0.310 144 V C -0.724 175.396 176.094 0.042 0.000 1.061 144 V CA -1.013 61.303 62.300 0.027 0.000 0.913 144 V CB 1.669 33.485 31.823 -0.012 0.000 1.005 144 V HN 0.864 nan 8.190 nan 0.000 0.428 145 E N 2.714 122.920 120.200 0.009 0.000 2.191 145 E HA 0.735 5.090 4.350 0.008 0.000 0.274 145 E C -1.681 174.906 176.600 -0.021 0.000 0.948 145 E CA -0.800 55.609 56.400 0.016 0.000 0.802 145 E CB 1.924 31.626 29.700 0.004 0.000 1.137 145 E HN 0.783 nan 8.360 nan 0.000 0.397 146 L N 2.604 123.808 121.223 -0.031 0.000 2.381 146 L HA 0.657 5.002 4.340 0.008 0.000 0.268 146 L C 0.282 177.113 176.870 -0.065 0.000 0.997 146 L CA -0.738 54.059 54.840 -0.072 0.000 0.818 146 L CB 2.212 44.196 42.059 -0.126 0.000 1.310 146 L HN 0.651 nan 8.230 nan 0.000 0.416 147 G N 0.393 109.150 108.800 -0.070 0.000 3.013 147 G HA2 0.718 4.682 3.960 0.008 0.000 0.278 147 G HA3 0.718 4.682 3.960 0.008 0.000 0.278 147 G C -0.955 173.861 174.900 -0.141 0.000 1.353 147 G CA -0.625 44.435 45.100 -0.068 0.000 1.043 147 G HN 0.745 nan 8.290 nan 0.000 0.523 148 A N -0.141 122.590 122.820 -0.149 0.000 2.546 148 A HA 0.403 4.728 4.320 0.008 0.000 0.243 148 A C 1.104 178.465 177.584 -0.373 0.000 1.063 148 A CA 0.794 52.673 52.037 -0.262 0.000 0.757 148 A CB -0.271 18.614 19.000 -0.193 0.000 0.991 148 A HN 1.157 nan 8.150 nan 0.000 0.503 149 N N -0.137 118.190 118.700 -0.622 0.000 2.972 149 N HA -0.132 4.613 4.740 0.008 0.000 0.225 149 N C -0.544 174.756 175.510 -0.350 0.000 0.883 149 N CA 1.772 54.400 53.050 -0.704 0.000 1.010 149 N CB -1.370 36.589 38.487 -0.881 0.000 1.052 149 N HN 0.812 nan 8.380 nan 0.000 0.598 150 D N 0.254 120.499 120.400 -0.260 0.000 2.344 150 D HA 0.506 5.151 4.640 0.008 0.000 0.244 150 D C 0.589 176.783 176.300 -0.176 0.000 1.134 150 D CA 0.137 54.076 54.000 -0.101 0.000 0.930 150 D CB 0.357 41.104 40.800 -0.088 0.000 1.175 150 D HN 0.291 nan 8.370 nan 0.000 0.437 151 F N -1.350 118.505 119.950 -0.158 0.000 2.643 151 F HA 0.683 5.215 4.527 0.008 0.000 0.314 151 F C -1.087 174.693 175.800 -0.033 0.000 1.096 151 F CA -1.206 56.716 58.000 -0.130 0.000 0.953 151 F CB 0.819 39.785 39.000 -0.056 0.000 1.345 151 F HN 0.160 nan 8.300 nan 0.000 0.468 152 V N 0.277 120.244 119.914 0.088 0.000 2.960 152 V HA 0.757 4.882 4.120 0.008 0.000 0.315 152 V C -1.193 175.000 176.094 0.165 0.000 1.087 152 V CA -1.077 61.235 62.300 0.021 0.000 0.982 152 V CB 1.617 33.426 31.823 -0.022 0.000 1.039 152 V HN 0.835 nan 8.190 nan 0.000 0.437 153 L N 2.384 123.669 121.223 0.103 0.000 2.309 153 L HA 0.730 5.075 4.340 0.008 0.000 0.282 153 L C 0.660 177.518 176.870 -0.020 0.000 1.036 153 L CA 0.209 55.100 54.840 0.085 0.000 0.806 153 L CB 1.802 43.930 42.059 0.115 0.000 1.220 153 L HN 1.037 nan 8.230 nan 0.000 0.429 154 T N 0.520 115.015 114.554 -0.099 0.000 3.241 154 T HA 0.554 4.909 4.350 0.008 0.000 0.387 154 T C -2.577 171.935 174.700 -0.313 0.000 1.451 154 T CA -1.844 60.098 62.100 -0.263 0.000 1.363 154 T CB 0.654 69.206 68.868 -0.526 0.000 1.074 154 T HN 0.179 nan 8.240 nan 0.000 0.598 155 P HA 0.146 nan 4.420 nan 0.000 0.273 155 P C 0.396 177.460 177.300 -0.394 0.000 1.250 155 P CA -0.659 62.172 63.100 -0.447 0.000 0.793 155 P CB 0.481 31.576 31.700 -1.010 0.000 1.011 156 N N 1.150 119.694 118.700 -0.259 0.000 2.036 156 N HA -0.165 4.580 4.740 0.008 0.000 0.288 156 N C 1.198 176.607 175.510 -0.168 0.000 1.293 156 N CA 1.992 54.968 53.050 -0.124 0.000 0.808 156 N CB -0.497 37.976 38.487 -0.022 0.000 1.040 156 N HN 0.738 nan 8.380 nan 0.000 0.489 157 G N 2.231 110.936 108.800 -0.158 0.000 2.203 157 G HA2 -0.272 3.693 3.960 0.008 0.000 0.263 157 G HA3 -0.272 3.693 3.960 0.008 0.000 0.263 157 G C 0.319 175.016 174.900 -0.339 0.000 1.012 157 G CA 0.954 45.909 45.100 -0.241 0.000 0.749 157 G HN 0.803 nan 8.290 nan 0.000 0.512 158 T N -0.463 113.919 114.554 -0.287 0.000 2.875 158 T HA 0.468 4.823 4.350 0.008 0.000 0.284 158 T C 0.207 174.825 174.700 -0.137 0.000 0.995 158 T CA -0.524 61.453 62.100 -0.204 0.000 1.060 158 T CB 0.419 69.213 68.868 -0.123 0.000 0.967 158 T HN 0.286 nan 8.240 nan 0.000 0.476 159 W N 6.378 127.688 121.300 0.017 0.000 2.446 159 W HA 0.240 4.905 4.660 0.008 0.000 0.316 159 W C 0.866 177.369 176.519 -0.027 0.000 1.376 159 W CA -0.547 56.786 57.345 -0.018 0.000 1.300 159 W CB 0.228 29.720 29.460 0.054 0.000 1.351 159 W HN 0.579 nan 8.180 nan 0.000 0.530 160 H N 2.071 121.127 119.070 -0.025 0.000 2.771 160 H HA 0.484 5.045 4.556 0.008 0.000 0.361 160 H C -0.917 174.161 175.328 -0.417 0.000 1.108 160 H CA -1.164 54.748 56.048 -0.227 0.000 1.201 160 H CB 1.626 31.218 29.762 -0.283 0.000 1.681 160 H HN 0.592 nan 8.280 nan 0.000 0.534 161 E N 3.554 123.526 120.200 -0.381 0.000 2.317 161 E HA 0.380 4.735 4.350 0.008 0.000 0.270 161 E C -1.284 175.011 176.600 -0.508 0.000 0.885 161 E CA -0.990 55.160 56.400 -0.417 0.000 0.760 161 E CB 2.618 32.225 29.700 -0.155 0.000 1.227 161 E HN 0.652 nan 8.360 nan 0.000 0.434 162 H N 0.326 119.316 119.070 -0.132 0.000 2.670 162 H HA 0.822 5.382 4.556 0.008 0.000 0.361 162 H C -0.024 175.042 175.328 -0.436 0.000 1.169 162 H CA -0.474 55.385 56.048 -0.315 0.000 1.198 162 H CB 2.087 31.696 29.762 -0.255 0.000 1.700 162 H HN 0.891 nan 8.280 nan 0.000 0.542 163 G N 0.414 108.812 108.800 -0.671 0.000 2.349 163 G HA2 0.339 4.303 3.960 0.008 0.000 0.294 163 G HA3 0.339 4.303 3.960 0.008 0.000 0.294 163 G C -1.881 172.650 174.900 -0.615 0.000 1.380 163 G CA -0.692 44.025 45.100 -0.639 0.000 0.811 163 G HN 0.340 nan 8.290 nan 0.000 0.519 164 I N 1.045 121.562 120.570 -0.089 0.000 2.433 164 I HA 0.426 4.601 4.170 0.008 0.000 0.292 164 I C 0.613 176.932 176.117 0.336 0.000 1.001 164 I CA -0.740 60.635 61.300 0.125 0.000 1.119 164 I CB 1.193 39.257 38.000 0.107 0.000 1.289 164 I HN 0.416 nan 8.210 nan 0.000 0.438 165 L N 4.734 126.164 121.223 0.345 0.000 2.482 165 L HA 0.020 4.364 4.340 0.008 0.000 0.273 165 L C 1.606 178.530 176.870 0.090 0.000 1.228 165 L CA 0.031 54.966 54.840 0.159 0.000 0.827 165 L CB 0.406 42.502 42.059 0.062 0.000 1.099 165 L HN 0.599 nan 8.230 nan 0.000 0.494 166 E N 0.287 120.509 120.200 0.035 0.000 2.085 166 E HA -0.206 4.149 4.350 0.008 0.000 0.194 166 E C 1.790 178.404 176.600 0.024 0.000 0.994 166 E CA 1.649 58.064 56.400 0.024 0.000 0.801 166 E CB -0.106 29.592 29.700 -0.004 0.000 0.743 166 E HN 0.761 nan 8.360 nan 0.000 0.453 167 S N 0.259 115.969 115.700 0.017 0.000 2.562 167 S HA 0.108 4.583 4.470 0.008 0.000 0.221 167 S C 1.158 175.774 174.600 0.026 0.000 0.975 167 S CA -0.065 58.145 58.200 0.016 0.000 0.918 167 S CB -0.005 63.198 63.200 0.005 0.000 0.772 167 S HN 0.272 nan 8.310 nan 0.000 0.531 168 G N 1.548 110.372 108.800 0.040 0.000 2.588 168 G HA2 0.480 4.445 3.960 0.008 0.000 0.278 168 G HA3 0.480 4.445 3.960 0.008 0.000 0.278 168 G C 0.082 175.009 174.900 0.046 0.000 1.307 168 G CA 0.046 45.174 45.100 0.046 0.000 1.016 168 G HN 0.476 nan 8.290 nan 0.000 0.503 169 T N -2.751 111.833 114.554 0.049 0.000 2.870 169 T HA 0.508 4.863 4.350 0.008 0.000 0.277 169 T C 0.009 174.747 174.700 0.064 0.000 1.000 169 T CA -0.678 61.452 62.100 0.050 0.000 0.982 169 T CB 1.556 70.450 68.868 0.044 0.000 1.249 169 T HN 0.523 nan 8.240 nan 0.000 0.589 170 E N -0.591 119.646 120.200 0.062 0.000 2.376 170 E HA 0.305 4.660 4.350 0.008 0.000 0.266 170 E C -1.022 175.632 176.600 0.090 0.000 1.009 170 E CA -0.523 55.920 56.400 0.072 0.000 0.902 170 E CB 0.191 29.922 29.700 0.053 0.000 0.972 170 E HN 0.586 nan 8.360 nan 0.000 0.439 171 C N 5.041 124.421 119.300 0.133 0.000 2.493 171 C HA 0.598 5.063 4.460 0.008 0.000 0.326 171 C C -0.294 174.801 174.990 0.175 0.000 1.200 171 C CA -0.599 58.529 59.018 0.183 0.000 1.739 171 C CB 0.307 28.212 27.740 0.274 0.000 2.300 171 C HN 0.642 nan 8.230 nan 0.000 0.500 172 I N 2.615 123.279 120.570 0.157 0.000 2.466 172 I HA 0.546 4.720 4.170 0.008 0.000 0.289 172 I C -0.777 175.421 176.117 0.135 0.000 1.026 172 I CA -0.191 61.150 61.300 0.068 0.000 1.078 172 I CB 1.089 39.193 38.000 0.173 0.000 1.249 172 I HN 0.870 nan 8.210 nan 0.000 0.429 173 W N 5.038 126.320 121.300 -0.029 0.000 3.029 173 W HA 0.646 5.310 4.660 0.008 0.000 0.339 173 W C -1.512 175.001 176.519 -0.011 0.000 1.198 173 W CA -0.998 56.309 57.345 -0.064 0.000 1.148 173 W CB 0.819 30.215 29.460 -0.108 0.000 1.451 173 W HN 0.432 nan 8.180 nan 0.000 0.564 174 Q N 2.262 122.227 119.800 0.275 0.000 2.307 174 Q HA 0.231 4.575 4.340 0.008 0.000 0.262 174 Q C -0.942 175.212 176.000 0.258 0.000 0.961 174 Q CA -0.488 55.422 55.803 0.178 0.000 0.882 174 Q CB 1.261 30.105 28.738 0.177 0.000 1.264 174 Q HN 0.480 nan 8.270 nan 0.000 0.446 175 D N 2.572 123.085 120.400 0.188 0.000 2.210 175 D HA 0.400 5.045 4.640 0.008 0.000 0.249 175 D C -0.614 175.706 176.300 0.034 0.000 1.078 175 D CA 0.044 54.147 54.000 0.171 0.000 0.875 175 D CB 1.689 42.647 40.800 0.264 0.000 1.175 175 D HN 0.713 nan 8.370 nan 0.000 0.440 176 G N 1.640 110.341 108.800 -0.165 0.000 2.557 176 G HA2 0.590 4.555 3.960 0.008 0.000 0.310 176 G HA3 0.590 4.555 3.960 0.008 0.000 0.310 176 G C -0.915 173.891 174.900 -0.157 0.000 1.328 176 G CA -0.341 44.490 45.100 -0.449 0.000 0.945 176 G HN 0.325 nan 8.290 nan 0.000 0.494 177 L N 1.696 122.988 121.223 0.115 0.000 2.409 177 L HA 0.407 4.752 4.340 0.008 0.000 0.262 177 L C -0.228 176.753 176.870 0.185 0.000 0.992 177 L CA -0.966 53.957 54.840 0.138 0.000 0.817 177 L CB 2.902 45.043 42.059 0.136 0.000 1.350 177 L HN 0.642 nan 8.230 nan 0.000 0.411 178 D N 1.955 122.427 120.400 0.119 0.000 2.460 178 D HA 0.065 4.710 4.640 0.008 0.000 0.229 178 D C 1.342 177.708 176.300 0.109 0.000 1.170 178 D CA -0.034 54.050 54.000 0.140 0.000 0.827 178 D CB 0.084 40.948 40.800 0.108 0.000 0.973 178 D HN 0.458 nan 8.370 nan 0.000 0.496 179 I N 0.624 121.236 120.570 0.069 0.000 2.118 179 I HA -0.234 3.940 4.170 0.008 0.000 0.241 179 I C -0.542 175.613 176.117 0.062 0.000 1.070 179 I CA 1.409 62.697 61.300 -0.021 0.000 1.327 179 I CB -1.314 36.555 38.000 -0.219 0.000 1.034 179 I HN 0.091 nan 8.210 nan 0.000 0.405 180 P HA -0.172 nan 4.420 nan 0.000 0.217 180 P C 1.833 179.314 177.300 0.302 0.000 1.150 180 P CA 1.153 64.445 63.100 0.321 0.000 0.832 180 P CB 0.009 31.986 31.700 0.461 0.000 0.787 181 L N -0.596 120.767 121.223 0.233 0.000 2.017 181 L HA -0.146 4.199 4.340 0.008 0.000 0.208 181 L C 1.960 178.761 176.870 -0.115 0.000 1.073 181 L CA 2.268 57.084 54.840 -0.039 0.000 0.745 181 L CB -1.604 40.482 42.059 0.045 0.000 0.894 181 L HN -0.040 nan 8.230 nan 0.000 0.432 182 T N -0.324 114.213 114.554 -0.028 0.000 2.777 182 T HA -0.111 4.244 4.350 0.008 0.000 0.266 182 T C 1.703 176.359 174.700 -0.073 0.000 1.040 182 T CA 1.408 63.484 62.100 -0.040 0.000 1.141 182 T CB -0.452 68.414 68.868 -0.003 0.000 0.868 182 T HN 0.360 nan 8.240 nan 0.000 0.444 183 N N 1.054 119.717 118.700 -0.061 0.000 2.084 183 N HA -0.094 4.651 4.740 0.008 0.000 0.190 183 N C 2.253 177.704 175.510 -0.098 0.000 1.030 183 N CA 1.097 54.105 53.050 -0.071 0.000 0.849 183 N CB -1.142 37.326 38.487 -0.031 0.000 1.012 183 N HN 0.448 nan 8.380 nan 0.000 0.423 184 C N 1.327 120.539 119.300 -0.147 0.000 2.413 184 C HA -0.015 4.449 4.460 0.008 0.000 0.276 184 C C 2.353 177.183 174.990 -0.267 0.000 1.248 184 C CA 0.472 59.314 59.018 -0.294 0.000 1.742 184 C CB -1.220 26.030 27.740 -0.816 0.000 2.017 184 C HN 0.394 nan 8.230 nan 0.000 0.481 185 L N 0.365 121.443 121.223 -0.241 0.000 2.599 185 L HA 0.137 4.482 4.340 0.008 0.000 0.230 185 L C 0.710 177.514 176.870 -0.110 0.000 1.141 185 L CA 0.596 55.335 54.840 -0.167 0.000 0.877 185 L CB -0.715 41.259 42.059 -0.141 0.000 1.009 185 L HN 0.447 nan 8.230 nan 0.000 0.447 186 E N 0.020 120.152 120.200 -0.113 0.000 2.291 186 E HA -0.255 4.100 4.350 0.008 0.000 0.181 186 E C 0.391 176.927 176.600 -0.106 0.000 1.480 186 E CA 0.322 56.658 56.400 -0.108 0.000 0.674 186 E CB -0.827 28.819 29.700 -0.090 0.000 1.108 186 E HN 0.532 nan 8.360 nan 0.000 0.357 187 A N 1.169 123.921 122.820 -0.113 0.000 2.631 187 A HA 0.126 4.451 4.320 0.008 0.000 0.258 187 A C -0.082 177.454 177.584 -0.081 0.000 1.027 187 A CA -0.503 51.495 52.037 -0.064 0.000 1.015 187 A CB 0.581 19.599 19.000 0.030 0.000 1.206 187 A HN 0.230 nan 8.150 nan 0.000 0.556 188 N N 0.277 118.863 118.700 -0.191 0.000 2.472 188 N HA 0.620 5.365 4.740 0.008 0.000 0.277 188 N C -1.301 174.034 175.510 -0.291 0.000 1.081 188 N CA 0.383 53.363 53.050 -0.117 0.000 0.973 188 N CB 0.255 38.691 38.487 -0.085 0.000 1.105 188 N HN 0.171 nan 8.380 nan 0.000 0.470 189 F N 1.896 121.881 119.950 0.058 0.000 2.579 189 F HA 0.471 5.002 4.527 0.008 0.000 0.324 189 F C -0.544 175.358 175.800 0.168 0.000 1.058 189 F CA -0.745 57.300 58.000 0.075 0.000 0.944 189 F CB 1.549 40.563 39.000 0.023 0.000 1.245 189 F HN 0.296 nan 8.300 nan 0.000 0.477 190 Y N 1.353 121.778 120.300 0.208 0.000 2.482 190 Y HA 0.455 5.010 4.550 0.008 0.000 0.334 190 Y C -1.461 174.510 175.900 0.118 0.000 1.091 190 Y CA -0.744 57.440 58.100 0.140 0.000 1.027 190 Y CB 1.717 40.212 38.460 0.059 0.000 1.306 190 Y HN 0.683 nan 8.280 nan 0.000 0.446 191 E N 4.328 124.449 120.200 -0.131 0.000 2.354 191 E HA 0.576 4.931 4.350 0.008 0.000 0.283 191 E C -1.717 174.897 176.600 0.022 0.000 0.938 191 E CA -1.230 55.195 56.400 0.043 0.000 0.777 191 E CB 1.884 31.640 29.700 0.094 0.000 1.222 191 E HN 0.522 nan 8.360 nan 0.000 0.423 192 V N 0.132 120.141 119.914 0.158 0.000 2.881 192 V HA 0.289 4.414 4.120 0.008 0.000 0.303 192 V C 0.470 176.689 176.094 0.208 0.000 1.070 192 V CA -0.615 61.802 62.300 0.194 0.000 1.074 192 V CB 0.988 32.905 31.823 0.155 0.000 1.012 192 V HN 0.838 nan 8.190 nan 0.000 0.482 193 H N 5.564 124.611 119.070 -0.037 0.000 2.886 193 H HA 0.199 4.760 4.556 0.008 0.000 0.329 193 H C -1.549 173.616 175.328 -0.272 0.000 1.044 193 H CA -1.226 54.538 56.048 -0.472 0.000 1.456 193 H CB 1.920 31.267 29.762 -0.690 0.000 1.464 193 H HN 0.581 nan 8.280 nan 0.000 0.573 194 P HA -0.121 nan 4.420 nan 0.000 0.219 194 P C 0.271 177.571 177.300 -0.000 0.000 1.146 194 P CA 1.113 64.152 63.100 -0.101 0.000 0.808 194 P CB 0.510 32.116 31.700 -0.157 0.000 0.779 195 N N -0.716 118.070 118.700 0.144 0.000 2.235 195 N HA -0.003 4.741 4.740 0.008 0.000 0.209 195 N C 0.692 176.184 175.510 -0.030 0.000 1.122 195 N CA 0.158 53.246 53.050 0.063 0.000 0.845 195 N CB -0.211 38.305 38.487 0.048 0.000 1.004 195 N HN 0.013 nan 8.380 nan 0.000 0.499 196 D N -1.209 119.136 120.400 -0.092 0.000 3.587 196 D HA -0.275 4.370 4.640 0.008 0.000 0.199 196 D C -0.624 175.289 176.300 -0.645 0.000 1.393 196 D CA 1.742 55.549 54.000 -0.321 0.000 2.278 196 D CB -0.799 39.847 40.800 -0.256 0.000 1.271 196 D HN 0.277 nan 8.370 nan 0.000 0.427 197 Y N 0.560 120.692 120.300 -0.279 0.000 2.630 197 Y HA 0.615 5.169 4.550 0.008 0.000 0.337 197 Y C 0.676 176.190 175.900 -0.643 0.000 1.051 197 Y CA -0.727 57.154 58.100 -0.363 0.000 1.121 197 Y CB 0.963 39.307 38.460 -0.193 0.000 1.299 197 Y HN -0.170 nan 8.280 nan 0.000 0.498 198 Q N 0.298 119.887 119.800 -0.352 0.000 2.222 198 Q HA 0.461 4.806 4.340 0.008 0.000 0.252 198 Q C -1.096 174.791 176.000 -0.187 0.000 0.926 198 Q CA -0.700 54.858 55.803 -0.408 0.000 0.899 198 Q CB 1.485 30.059 28.738 -0.274 0.000 1.250 198 Q HN 0.568 nan 8.270 nan 0.000 0.441 199 T N 1.571 116.032 114.554 -0.155 0.000 2.756 199 T HA 0.395 4.750 4.350 0.008 0.000 0.290 199 T C -0.447 174.207 174.700 -0.078 0.000 0.985 199 T CA -0.465 61.578 62.100 -0.095 0.000 0.955 199 T CB 1.045 69.869 68.868 -0.073 0.000 0.930 199 T HN 0.489 nan 8.240 nan 0.000 0.451 200 T N 1.553 116.062 114.554 -0.074 0.000 2.952 200 T HA 0.401 4.755 4.350 0.008 0.000 0.305 200 T C -0.397 174.264 174.700 -0.066 0.000 1.064 200 T CA -0.838 61.220 62.100 -0.070 0.000 1.008 200 T CB 1.291 70.114 68.868 -0.076 0.000 1.078 200 T HN 0.567 nan 8.240 nan 0.000 0.459 201 D N 3.717 124.082 120.400 -0.058 0.000 2.433 201 D HA 0.145 4.790 4.640 0.008 0.000 0.211 201 D C 0.711 176.985 176.300 -0.044 0.000 1.114 201 D CA -0.262 53.708 54.000 -0.050 0.000 0.837 201 D CB -0.236 40.540 40.800 -0.041 0.000 0.984 201 D HN 0.570 nan 8.370 nan 0.000 0.505 202 I N 2.179 122.719 120.570 -0.050 0.000 2.752 202 I HA 0.010 4.185 4.170 0.008 0.000 0.289 202 I C -1.763 174.341 176.117 -0.022 0.000 1.197 202 I CA -1.149 60.130 61.300 -0.035 0.000 1.432 202 I CB 0.166 38.126 38.000 -0.068 0.000 1.359 202 I HN -0.215 nan 8.210 nan 0.000 0.571 203 P HA -0.007 nan 4.420 nan 0.000 0.267 203 P C -0.447 176.849 177.300 -0.006 0.000 1.200 203 P CA -0.459 62.633 63.100 -0.013 0.000 0.772 203 P CB 0.413 32.108 31.700 -0.008 0.000 0.855 204 L N 3.201 124.410 121.223 -0.023 0.000 2.514 204 L HA 0.048 4.393 4.340 0.008 0.000 0.280 204 L C 0.822 177.687 176.870 -0.009 0.000 1.223 204 L CA 0.622 55.448 54.840 -0.023 0.000 0.864 204 L CB -0.679 41.353 42.059 -0.045 0.000 1.118 204 L HN 0.417 nan 8.230 nan 0.000 0.494 205 N N 1.547 120.246 118.700 -0.001 0.000 2.708 205 N HA -0.251 4.494 4.740 0.008 0.000 0.251 205 N C 0.809 176.317 175.510 -0.004 0.000 1.123 205 N CA 1.105 54.150 53.050 -0.009 0.000 0.739 205 N CB -0.983 37.488 38.487 -0.026 0.000 1.113 205 N HN 0.983 nan 8.380 nan 0.000 0.561 206 D N -0.786 119.634 120.400 0.034 0.000 2.123 206 D HA -0.150 4.495 4.640 0.008 0.000 0.196 206 D C 1.569 177.884 176.300 0.025 0.000 0.992 206 D CA 1.741 55.768 54.000 0.045 0.000 0.833 206 D CB -0.358 40.510 40.800 0.114 0.000 0.954 206 D HN 0.307 nan 8.370 nan 0.000 0.455 207 S N 1.644 117.354 115.700 0.017 0.000 2.344 207 S HA -0.065 4.410 4.470 0.008 0.000 0.217 207 S C -0.687 173.881 174.600 -0.053 0.000 1.033 207 S CA 1.840 60.016 58.200 -0.041 0.000 1.017 207 S CB -1.006 62.075 63.200 -0.198 0.000 0.941 207 S HN 0.170 nan 8.310 nan 0.000 0.430 208 P HA -0.013 nan 4.420 nan 0.000 0.222 208 P C 1.350 178.594 177.300 -0.093 0.000 1.147 208 P CA 0.916 63.935 63.100 -0.134 0.000 0.790 208 P CB -0.202 31.409 31.700 -0.149 0.000 0.780 209 L N -1.177 120.000 121.223 -0.076 0.000 2.270 209 L HA 0.010 4.355 4.340 0.008 0.000 0.210 209 L C 2.658 179.461 176.870 -0.111 0.000 1.104 209 L CA 1.481 56.276 54.840 -0.076 0.000 0.804 209 L CB -1.013 41.011 42.059 -0.057 0.000 0.937 209 L HN 0.055 nan 8.230 nan 0.000 0.450 210 T N -1.926 112.536 114.554 -0.153 0.000 3.044 210 T HA -0.028 4.326 4.350 0.008 0.000 0.255 210 T C 1.176 175.594 174.700 -0.469 0.000 1.073 210 T CA 0.720 62.629 62.100 -0.319 0.000 1.125 210 T CB 0.103 68.729 68.868 -0.404 0.000 0.908 210 T HN 0.239 nan 8.240 nan 0.000 0.480 211 Y N -0.287 119.919 120.300 -0.157 0.000 2.500 211 Y HA 0.484 5.039 4.550 0.008 0.000 0.246 211 Y C 2.145 177.945 175.900 -0.167 0.000 1.146 211 Y CA -0.411 57.581 58.100 -0.180 0.000 1.230 211 Y CB 0.504 38.802 38.460 -0.271 0.000 1.214 211 Y HN 0.267 nan 8.280 nan 0.000 0.526 212 G N -0.044 108.730 108.800 -0.044 0.000 3.141 212 G HA2 0.198 4.162 3.960 0.008 0.000 0.218 212 G HA3 0.198 4.162 3.960 0.008 0.000 0.218 212 G C 0.786 175.664 174.900 -0.037 0.000 1.170 212 G CA 0.208 45.269 45.100 -0.065 0.000 0.769 212 G HN 0.335 nan 8.290 nan 0.000 0.546 213 G N 1.015 109.793 108.800 -0.038 0.000 2.432 213 G HA2 0.475 4.440 3.960 0.008 0.000 0.257 213 G HA3 0.475 4.440 3.960 0.008 0.000 0.257 213 G C -2.157 172.736 174.900 -0.013 0.000 1.238 213 G CA -0.916 44.166 45.100 -0.031 0.000 0.838 213 G HN 0.040 nan 8.290 nan 0.000 0.547 214 P HA 0.255 nan 4.420 nan 0.000 0.269 214 P C 0.400 177.697 177.300 -0.005 0.000 1.263 214 P CA 0.746 63.843 63.100 -0.004 0.000 0.813 214 P CB 0.794 32.490 31.700 -0.007 0.000 0.868 215 A N 3.110 125.931 122.820 0.001 0.000 2.791 215 A HA -0.168 4.157 4.320 0.008 0.000 0.292 215 A C -0.317 177.266 177.584 -0.001 0.000 1.487 215 A CA 0.711 52.748 52.037 0.001 0.000 0.760 215 A CB -2.452 16.547 19.000 -0.003 0.000 1.031 215 A HN 0.530 nan 8.150 nan 0.000 0.503 216 L N -1.400 119.821 121.223 -0.003 0.000 2.431 216 L HA 0.804 5.149 4.340 0.008 0.000 0.266 216 L C -0.178 176.682 176.870 -0.017 0.000 0.978 216 L CA -0.645 54.186 54.840 -0.016 0.000 0.822 216 L CB 2.073 44.113 42.059 -0.031 0.000 1.310 216 L HN 0.338 nan 8.230 nan 0.000 0.409 217 L N 3.119 124.330 121.223 -0.020 0.000 2.388 217 L HA 0.619 4.963 4.340 0.008 0.000 0.264 217 L C -2.149 174.677 176.870 -0.072 0.000 0.998 217 L CA -1.808 53.016 54.840 -0.027 0.000 0.817 217 L CB 2.408 44.499 42.059 0.054 0.000 1.338 217 L HN 0.389 nan 8.230 nan 0.000 0.414 218 P HA -0.029 nan 4.420 nan 0.000 0.262 218 P C -0.036 177.240 177.300 -0.040 0.000 1.182 218 P CA -0.035 62.992 63.100 -0.121 0.000 0.761 218 P CB 1.061 32.651 31.700 -0.184 0.000 0.795 219 Q N 3.207 122.988 119.800 -0.031 0.000 2.096 219 Q HA -0.131 4.213 4.340 0.008 0.000 0.208 219 Q C 0.482 176.486 176.000 0.007 0.000 0.993 219 Q CA 1.517 57.314 55.803 -0.009 0.000 0.862 219 Q CB -0.412 28.319 28.738 -0.012 0.000 0.915 219 Q HN 0.539 nan 8.270 nan 0.000 0.416 220 L N 1.691 122.918 121.223 0.007 0.000 2.287 220 L HA 0.243 4.588 4.340 0.008 0.000 0.280 220 L C -1.167 175.733 176.870 0.050 0.000 1.055 220 L CA -0.570 54.286 54.840 0.026 0.000 0.863 220 L CB 0.750 42.821 42.059 0.020 0.000 1.245 220 L HN 0.062 nan 8.230 nan 0.000 0.432 221 D N 3.543 123.991 120.400 0.079 0.000 2.280 221 D HA 0.111 4.756 4.640 0.008 0.000 0.243 221 D C 0.332 176.728 176.300 0.159 0.000 1.129 221 D CA 0.035 54.125 54.000 0.150 0.000 0.848 221 D CB 1.520 42.426 40.800 0.178 0.000 1.107 221 D HN 0.347 nan 8.370 nan 0.000 0.471 222 K N 3.108 123.632 120.400 0.206 0.000 2.358 222 K HA 0.070 4.395 4.320 0.008 0.000 0.200 222 K C 0.107 176.820 176.600 0.188 0.000 1.030 222 K CA -0.646 55.736 56.287 0.159 0.000 1.097 222 K CB 0.492 33.072 32.500 0.133 0.000 0.862 222 K HN 0.474 nan 8.250 nan 0.000 0.534 223 W N 1.739 123.068 121.300 0.049 0.000 2.303 223 W HA 0.017 4.681 4.660 0.008 0.000 0.318 223 W C -0.408 176.068 176.519 -0.071 0.000 1.362 223 W CA 0.546 57.873 57.345 -0.028 0.000 1.234 223 W CB 0.847 30.245 29.460 -0.103 0.000 1.248 223 W HN 0.038 nan 8.180 nan 0.000 0.546 224 D N 4.763 124.840 120.400 -0.538 0.000 2.720 224 D HA 0.107 4.752 4.640 0.008 0.000 0.285 224 D C -0.353 175.615 176.300 -0.553 0.000 1.359 224 D CA 0.124 53.892 54.000 -0.386 0.000 0.818 224 D CB 0.330 40.984 40.800 -0.243 0.000 1.108 224 D HN 0.107 nan 8.370 nan 0.000 0.474 225 K N 0.808 120.655 120.400 -0.921 0.000 2.164 225 K HA 0.350 4.675 4.320 0.008 0.000 0.258 225 K C -1.704 174.599 176.600 -0.494 0.000 0.951 225 K CA -1.689 54.062 56.287 -0.893 0.000 0.844 225 K CB 1.807 33.353 32.500 -1.590 0.000 1.099 225 K HN -0.115 nan 8.250 nan 0.000 0.435 226 P HA -0.110 nan 4.420 nan 0.000 0.226 226 P C -0.083 177.239 177.300 0.038 0.000 1.153 226 P CA 1.120 64.165 63.100 -0.092 0.000 0.777 226 P CB -0.005 31.692 31.700 -0.005 0.000 0.794 227 Y N -1.728 118.673 120.300 0.169 0.000 2.519 227 Y HA 0.635 5.189 4.550 0.008 0.000 0.324 227 Y C 0.830 176.895 175.900 0.275 0.000 1.214 227 Y CA -2.088 56.128 58.100 0.194 0.000 1.260 227 Y CB -0.335 38.223 38.460 0.163 0.000 1.311 227 Y HN -0.332 nan 8.280 nan 0.000 0.505 228 S N 2.453 118.369 115.700 0.359 0.000 2.552 228 S HA 0.077 4.552 4.470 0.008 0.000 0.289 228 S C -1.412 172.991 174.600 -0.329 0.000 1.304 228 S CA -1.028 57.205 58.200 0.053 0.000 1.063 228 S CB 0.291 63.559 63.200 0.113 0.000 0.848 228 S HN 0.677 nan 8.310 nan 0.000 0.499 229 P HA 0.042 nan 4.420 nan 0.000 0.225 229 P C 0.250 176.738 177.300 -1.354 0.000 1.156 229 P CA 0.220 61.952 63.100 -2.280 0.000 0.787 229 P CB -0.003 30.019 31.700 -2.796 0.000 0.802 230 L N 0.575 121.314 121.223 -0.807 0.000 2.278 230 L HA 0.199 4.544 4.340 0.008 0.000 0.287 230 L C 0.908 177.483 176.870 -0.493 0.000 1.072 230 L CA 0.045 54.557 54.840 -0.548 0.000 0.819 230 L CB -0.106 41.672 42.059 -0.468 0.000 1.176 230 L HN -0.228 nan 8.230 nan 0.000 0.435 231 L N 3.656 124.626 121.223 -0.422 0.000 2.515 231 L HA 0.299 4.643 4.340 0.008 0.000 0.223 231 L C 0.773 177.470 176.870 -0.289 0.000 1.079 231 L CA 0.043 54.733 54.840 -0.250 0.000 0.857 231 L CB -0.143 41.823 42.059 -0.156 0.000 1.050 231 L HN 0.531 nan 8.230 nan 0.000 0.476 232 K N 0.358 120.499 120.400 -0.431 0.000 2.235 232 K HA 0.330 4.655 4.320 0.008 0.000 0.266 232 K C -1.693 174.507 176.600 -0.668 0.000 0.980 232 K CA -0.530 55.504 56.287 -0.422 0.000 0.849 232 K CB 1.076 33.422 32.500 -0.256 0.000 1.098 232 K HN -0.174 nan 8.250 nan 0.000 0.445 233 Y N 1.352 121.266 120.300 -0.644 0.000 2.328 233 Y HA 0.228 4.783 4.550 0.008 0.000 0.333 233 Y C -0.055 175.674 175.900 -0.286 0.000 0.958 233 Y CA -0.616 57.155 58.100 -0.548 0.000 1.167 233 Y CB 2.121 39.957 38.460 -1.041 0.000 1.151 233 Y HN 0.433 nan 8.280 nan 0.000 0.470 234 S N 3.641 119.379 115.700 0.064 0.000 2.525 234 S HA 0.005 4.480 4.470 0.008 0.000 0.278 234 S C 0.622 175.393 174.600 0.285 0.000 1.234 234 S CA -0.966 57.306 58.200 0.121 0.000 1.058 234 S CB 0.758 63.992 63.200 0.057 0.000 0.983 234 S HN 0.974 nan 8.310 nan 0.000 0.495 235 W N 4.046 125.421 121.300 0.125 0.000 2.354 235 W HA -0.152 4.513 4.660 0.008 0.000 0.315 235 W C 1.688 178.322 176.519 0.192 0.000 1.206 235 W CA 1.536 58.992 57.345 0.184 0.000 1.290 235 W CB -0.229 29.290 29.460 0.097 0.000 1.152 235 W HN 0.833 nan 8.180 nan 0.000 0.489 236 E N 0.757 120.906 120.200 -0.084 0.000 2.049 236 E HA -0.229 4.126 4.350 0.008 0.000 0.198 236 E C -0.304 176.218 176.600 -0.129 0.000 1.007 236 E CA 2.244 58.520 56.400 -0.207 0.000 0.809 236 E CB -1.627 28.065 29.700 -0.013 0.000 0.749 236 E HN 0.197 nan 8.360 nan 0.000 0.450 237 P HA -0.011 nan 4.420 nan 0.000 0.221 237 P C 1.250 178.549 177.300 -0.001 0.000 1.150 237 P CA 1.350 64.448 63.100 -0.004 0.000 0.800 237 P CB -0.104 31.612 31.700 0.027 0.000 0.787 238 T N -1.360 113.215 114.554 0.035 0.000 2.737 238 T HA -0.190 4.164 4.350 0.008 0.000 0.265 238 T C 1.608 176.269 174.700 -0.065 0.000 1.038 238 T CA 1.144 63.281 62.100 0.061 0.000 1.144 238 T CB -1.098 67.937 68.868 0.278 0.000 0.866 238 T HN 0.060 nan 8.240 nan 0.000 0.434 239 Y N 2.147 122.202 120.300 -0.408 0.000 2.181 239 Y HA -0.138 4.417 4.550 0.008 0.000 0.288 239 Y C 2.451 178.213 175.900 -0.230 0.000 1.146 239 Y CA 1.327 59.135 58.100 -0.487 0.000 1.164 239 Y CB -0.154 37.731 38.460 -0.958 0.000 0.982 239 Y HN 0.060 nan 8.280 nan 0.000 0.515 240 E N 0.063 120.178 120.200 -0.142 0.000 2.153 240 E HA -0.169 4.185 4.350 0.008 0.000 0.194 240 E C 2.318 178.846 176.600 -0.121 0.000 0.988 240 E CA 1.001 57.326 56.400 -0.125 0.000 0.811 240 E CB -0.503 29.174 29.700 -0.038 0.000 0.746 240 E HN 0.582 nan 8.360 nan 0.000 0.466 241 A N 0.659 123.422 122.820 -0.096 0.000 1.968 241 A HA -0.071 4.254 4.320 0.008 0.000 0.217 241 A C 2.309 179.863 177.584 -0.050 0.000 1.169 241 A CA 0.734 52.733 52.037 -0.064 0.000 0.638 241 A CB -0.453 18.514 19.000 -0.056 0.000 0.812 241 A HN 0.172 nan 8.150 nan 0.000 0.446 242 L N -0.703 120.463 121.223 -0.096 0.000 2.109 242 L HA -0.070 4.275 4.340 0.008 0.000 0.207 242 L C 2.405 179.224 176.870 -0.086 0.000 1.086 242 L CA 0.587 55.404 54.840 -0.038 0.000 0.760 242 L CB -0.402 41.614 42.059 -0.071 0.000 0.910 242 L HN 0.342 nan 8.230 nan 0.000 0.437 243 L N -0.233 120.851 121.223 -0.232 0.000 2.083 243 L HA -0.202 4.143 4.340 0.008 0.000 0.209 243 L C 2.297 179.120 176.870 -0.079 0.000 1.083 243 L CA 0.953 55.675 54.840 -0.196 0.000 0.752 243 L CB -0.547 41.359 42.059 -0.255 0.000 0.899 243 L HN 0.380 nan 8.230 nan 0.000 0.433 244 N N -0.762 117.913 118.700 -0.042 0.000 2.171 244 N HA -0.216 4.529 4.740 0.008 0.000 0.184 244 N C 1.777 177.328 175.510 0.068 0.000 1.021 244 N CA 1.060 54.114 53.050 0.006 0.000 0.854 244 N CB -0.410 38.080 38.487 0.006 0.000 0.994 244 N HN 0.251 nan 8.380 nan 0.000 0.426 245 Y N 1.961 122.223 120.300 -0.063 0.000 2.207 245 Y HA -0.077 4.477 4.550 0.008 0.000 0.287 245 Y C 2.195 178.072 175.900 -0.038 0.000 1.156 245 Y CA 1.017 59.090 58.100 -0.045 0.000 1.182 245 Y CB -0.697 37.735 38.460 -0.047 0.000 0.979 245 Y HN 0.067 nan 8.280 nan 0.000 0.521 246 A N 0.131 122.901 122.820 -0.084 0.000 2.019 246 A HA -0.178 4.147 4.320 0.008 0.000 0.219 246 A C 2.142 179.655 177.584 -0.118 0.000 1.164 246 A CA 1.611 53.553 52.037 -0.158 0.000 0.644 246 A CB -0.530 18.412 19.000 -0.098 0.000 0.805 246 A HN 0.531 nan 8.150 nan 0.000 0.449 247 K N -0.804 119.556 120.400 -0.066 0.000 2.439 247 K HA 0.168 4.493 4.320 0.008 0.000 0.197 247 K C 1.261 177.835 176.600 -0.044 0.000 1.041 247 K CA 0.768 57.029 56.287 -0.043 0.000 0.970 247 K CB -0.006 32.483 32.500 -0.019 0.000 0.773 247 K HN 0.435 nan 8.250 nan 0.000 0.479 248 A N 0.088 122.870 122.820 -0.064 0.000 2.600 248 A HA 0.199 4.524 4.320 0.008 0.000 0.252 248 A C 0.239 177.772 177.584 -0.085 0.000 1.200 248 A CA -0.211 51.801 52.037 -0.043 0.000 0.981 248 A CB 0.902 19.911 19.000 0.015 0.000 1.207 248 A HN 0.069 nan 8.150 nan 0.000 0.577 249 S N -1.345 114.239 115.700 -0.193 0.000 2.587 249 S HA 0.449 4.924 4.470 0.008 0.000 0.269 249 S C -1.478 172.944 174.600 -0.296 0.000 1.154 249 S CA -0.320 57.733 58.200 -0.244 0.000 0.824 249 S CB 1.173 64.178 63.200 -0.325 0.000 1.118 249 S HN 0.012 nan 8.310 nan 0.000 0.462 250 D N 1.065 121.339 120.400 -0.211 0.000 2.398 250 D HA 0.350 4.994 4.640 0.008 0.000 0.210 250 D C 1.217 177.418 176.300 -0.164 0.000 1.094 250 D CA 1.292 55.188 54.000 -0.173 0.000 0.839 250 D CB 0.585 41.325 40.800 -0.099 0.000 0.963 250 D HN 0.999 nan 8.370 nan 0.000 0.506 251 G N 1.091 109.778 108.800 -0.189 0.000 2.528 251 G HA2 -0.259 3.706 3.960 0.008 0.000 0.262 251 G HA3 -0.259 3.706 3.960 0.008 0.000 0.262 251 G C 0.096 175.014 174.900 0.031 0.000 1.200 251 G CA 0.045 45.122 45.100 -0.038 0.000 0.951 251 G HN 0.341 nan 8.290 nan 0.000 0.566 252 S N 1.134 116.884 115.700 0.083 0.000 2.562 252 S HA 0.594 5.069 4.470 0.008 0.000 0.275 252 S C -0.710 173.861 174.600 -0.048 0.000 1.281 252 S CA -0.332 57.916 58.200 0.079 0.000 1.045 252 S CB 1.473 64.788 63.200 0.192 0.000 0.962 252 S HN 0.413 nan 8.310 nan 0.000 0.503 253 P HA 0.011 nan 4.420 nan 0.000 0.225 253 P C -0.232 176.736 177.300 -0.554 0.000 1.148 253 P CA 1.062 63.882 63.100 -0.468 0.000 0.779 253 P CB -0.064 31.184 31.700 -0.753 0.000 0.780 254 Y N -2.027 118.215 120.300 -0.098 0.000 2.444 254 Y HA 0.219 4.773 4.550 0.007 0.000 0.249 254 Y C 1.434 177.288 175.900 -0.076 0.000 1.134 254 Y CA 0.152 58.102 58.100 -0.250 0.000 1.261 254 Y CB 0.132 38.154 38.460 -0.729 0.000 1.143 254 Y HN -0.067 nan 8.280 nan 0.000 0.523 255 D N -1.731 118.767 120.400 0.163 0.000 2.410 255 D HA 0.238 4.883 4.640 0.008 0.000 0.275 255 D C 1.327 177.736 176.300 0.181 0.000 1.152 255 D CA 1.011 55.169 54.000 0.264 0.000 0.825 255 D CB 1.268 42.258 40.800 0.317 0.000 1.312 255 D HN 0.291 nan 8.370 nan 0.000 0.532 256 G N 1.741 110.604 108.800 0.105 0.000 2.512 256 G HA2 -0.283 3.682 3.960 0.008 0.000 0.254 256 G HA3 -0.283 3.682 3.960 0.008 0.000 0.254 256 G C -0.390 174.563 174.900 0.088 0.000 1.199 256 G CA -0.352 44.789 45.100 0.069 0.000 0.941 256 G HN 0.164 nan 8.290 nan 0.000 0.569 257 L N 0.981 122.252 121.223 0.080 0.000 2.363 257 L HA 0.611 4.956 4.340 0.008 0.000 0.286 257 L C 0.525 177.558 176.870 0.272 0.000 1.106 257 L CA -0.043 54.888 54.840 0.151 0.000 0.859 257 L CB 0.714 42.788 42.059 0.025 0.000 1.223 257 L HN 0.531 nan 8.230 nan 0.000 0.446 258 I N 3.854 124.613 120.570 0.314 0.000 2.410 258 I HA 0.402 4.577 4.170 0.008 0.000 0.286 258 I C -1.344 174.823 176.117 0.084 0.000 1.009 258 I CA -0.666 60.746 61.300 0.187 0.000 1.111 258 I CB 1.246 39.358 38.000 0.186 0.000 1.262 258 I HN 0.313 nan 8.210 nan 0.000 0.443 259 L N 7.722 128.927 121.223 -0.031 0.000 2.329 259 L HA 0.556 4.900 4.340 0.008 0.000 0.279 259 L C -0.102 176.658 176.870 -0.184 0.000 1.014 259 L CA -0.352 54.387 54.840 -0.167 0.000 0.814 259 L CB 1.719 43.625 42.059 -0.256 0.000 1.257 259 L HN 0.617 nan 8.230 nan 0.000 0.424 260 R N 1.846 122.253 120.500 -0.154 0.000 2.486 260 R HA 0.526 4.871 4.340 0.008 0.000 0.286 260 R C -1.091 175.108 176.300 -0.169 0.000 0.999 260 R CA -0.643 55.386 56.100 -0.119 0.000 0.993 260 R CB 0.501 30.801 30.300 -0.000 0.000 1.084 260 R HN 0.285 nan 8.270 nan 0.000 0.487 261 Y N 0.939 121.243 120.300 0.006 0.000 2.397 261 Y HA 0.184 4.739 4.550 0.008 0.000 0.335 261 Y C 1.041 176.923 175.900 -0.030 0.000 1.213 261 Y CA 0.455 58.531 58.100 -0.039 0.000 1.391 261 Y CB 1.283 39.617 38.460 -0.211 0.000 1.293 261 Y HN 0.815 nan 8.280 nan 0.000 0.557 262 T N -0.930 113.738 114.554 0.190 0.000 2.901 262 T HA 0.323 4.678 4.350 0.008 0.000 0.293 262 T C -0.783 174.045 174.700 0.213 0.000 1.084 262 T CA -1.292 60.886 62.100 0.130 0.000 1.008 262 T CB 1.607 70.507 68.868 0.053 0.000 1.170 262 T HN 0.496 nan 8.240 nan 0.000 0.509 263 N N 1.777 120.559 118.700 0.136 0.000 2.415 263 N HA 0.304 5.048 4.740 0.008 0.000 0.246 263 N C -1.948 173.593 175.510 0.052 0.000 1.078 263 N CA -2.328 50.787 53.050 0.108 0.000 0.942 263 N CB 1.110 39.656 38.487 0.098 0.000 1.140 263 N HN 0.307 nan 8.380 nan 0.000 0.501 264 P HA -0.090 nan 4.420 nan 0.000 0.228 264 P C 0.903 178.215 177.300 0.020 0.000 1.151 264 P CA 0.944 64.062 63.100 0.031 0.000 0.770 264 P CB 0.392 32.113 31.700 0.035 0.000 0.786 265 Q N -0.647 119.148 119.800 -0.009 0.000 2.250 265 Q HA -0.037 4.308 4.340 0.008 0.000 0.200 265 Q C 1.453 177.471 176.000 0.030 0.000 0.941 265 Q CA 1.655 57.467 55.803 0.016 0.000 0.872 265 Q CB 0.104 28.838 28.738 -0.006 0.000 0.965 265 Q HN 0.276 nan 8.270 nan 0.000 0.480 266 T N -5.734 108.836 114.554 0.026 0.000 2.959 266 T HA 0.322 4.677 4.350 0.008 0.000 0.254 266 T C 1.270 175.976 174.700 0.009 0.000 1.003 266 T CA 0.614 62.728 62.100 0.024 0.000 0.950 266 T CB 0.954 69.841 68.868 0.032 0.000 1.090 266 T HN 0.370 nan 8.240 nan 0.000 0.503 267 G N 0.931 109.735 108.800 0.006 0.000 2.205 267 G HA2 -0.117 3.847 3.960 0.008 0.000 0.261 267 G HA3 -0.117 3.847 3.960 0.008 0.000 0.261 267 G C 0.652 175.521 174.900 -0.051 0.000 0.980 267 G CA 0.122 45.213 45.100 -0.015 0.000 0.632 267 G HN 1.018 nan 8.290 nan 0.000 0.533 268 G N -0.908 107.870 108.800 -0.037 0.000 2.494 268 G HA2 0.508 4.472 3.960 0.008 0.000 0.270 268 G HA3 0.508 4.472 3.960 0.008 0.000 0.270 268 G C 0.088 174.930 174.900 -0.096 0.000 1.423 268 G CA -0.303 44.745 45.100 -0.085 0.000 1.055 268 G HN 0.401 nan 8.290 nan 0.000 0.536 269 H N 0.108 119.212 119.070 0.056 0.000 2.679 269 H HA 0.097 4.657 4.556 0.008 0.000 0.369 269 H C -1.224 174.166 175.328 0.102 0.000 1.178 269 H CA -1.065 55.025 56.048 0.071 0.000 1.419 269 H CB 1.356 31.156 29.762 0.063 0.000 1.458 269 H HN 0.096 nan 8.280 nan 0.000 0.605 270 P HA -0.093 nan 4.420 nan 0.000 0.216 270 P C 0.322 177.763 177.300 0.235 0.000 1.153 270 P CA 1.671 64.907 63.100 0.227 0.000 0.848 270 P CB 0.469 32.273 31.700 0.174 0.000 0.787 271 M N -2.396 117.325 119.600 0.200 0.000 2.690 271 M HA 0.253 4.737 4.480 0.008 0.000 0.302 271 M C 0.855 177.249 176.300 0.156 0.000 1.234 271 M CA -0.831 54.575 55.300 0.177 0.000 0.853 271 M CB 2.040 34.699 32.600 0.099 0.000 1.748 271 M HN -0.305 nan 8.290 nan 0.000 0.469 272 L N -0.019 121.294 121.223 0.149 0.000 2.456 272 L HA -0.099 4.245 4.340 0.008 0.000 0.224 272 L C 1.897 178.813 176.870 0.075 0.000 1.148 272 L CA 1.190 56.102 54.840 0.120 0.000 0.825 272 L CB -0.429 41.701 42.059 0.119 0.000 0.937 272 L HN 0.893 nan 8.230 nan 0.000 0.450 273 T N -2.179 112.409 114.554 0.057 0.000 3.010 273 T HA 0.276 4.631 4.350 0.008 0.000 0.253 273 T C 0.538 175.244 174.700 0.010 0.000 0.939 273 T CA -0.169 61.954 62.100 0.039 0.000 0.910 273 T CB 0.351 69.251 68.868 0.052 0.000 1.226 273 T HN -0.046 nan 8.240 nan 0.000 0.508 274 M N 1.623 121.226 119.600 0.004 0.000 2.393 274 M HA 0.639 5.124 4.480 0.008 0.000 0.316 274 M C 0.098 176.365 176.300 -0.056 0.000 1.087 274 M CA -0.944 54.343 55.300 -0.022 0.000 0.937 274 M CB 2.326 34.935 32.600 0.015 0.000 1.668 274 M HN 0.233 nan 8.290 nan 0.000 0.438 275 G N 1.237 109.952 108.800 -0.141 0.000 2.489 275 G HA2 0.915 4.880 3.960 0.008 0.000 0.327 275 G HA3 0.915 4.880 3.960 0.008 0.000 0.327 275 G C -1.760 173.078 174.900 -0.103 0.000 1.189 275 G CA -0.687 44.369 45.100 -0.074 0.000 0.962 275 G HN 0.844 nan 8.290 nan 0.000 0.486 276 A N -0.093 122.720 122.820 -0.013 0.000 2.486 276 A HA 0.857 5.182 4.320 0.008 0.000 0.300 276 A C -0.457 177.171 177.584 0.072 0.000 1.048 276 A CA -0.508 51.463 52.037 -0.110 0.000 0.696 276 A CB 1.824 20.733 19.000 -0.152 0.000 1.278 276 A HN 0.944 nan 8.150 nan 0.000 0.405 277 S N 0.279 115.879 115.700 -0.166 0.000 2.569 277 S HA 0.782 5.257 4.470 0.008 0.000 0.280 277 S C -0.907 173.656 174.600 -0.061 0.000 1.111 277 S CA -0.425 57.715 58.200 -0.101 0.000 0.887 277 S CB 1.609 64.747 63.200 -0.104 0.000 1.095 277 S HN 0.872 nan 8.310 nan 0.000 0.476 278 M N 3.301 122.894 119.600 -0.012 0.000 2.326 278 M HA 0.453 4.938 4.480 0.008 0.000 0.306 278 M C -1.599 174.763 176.300 0.103 0.000 1.054 278 M CA -0.268 55.130 55.300 0.164 0.000 0.922 278 M CB 1.596 34.389 32.600 0.321 0.000 1.632 278 M HN 0.696 nan 8.290 nan 0.000 0.436 279 Q N 4.355 124.246 119.800 0.152 0.000 2.372 279 Q HA 0.643 4.988 4.340 0.008 0.000 0.273 279 Q C -1.647 174.454 176.000 0.169 0.000 1.078 279 Q CA -0.889 55.002 55.803 0.146 0.000 0.806 279 Q CB 2.612 31.433 28.738 0.138 0.000 1.332 279 Q HN 0.843 nan 8.270 nan 0.000 0.435 280 M N 3.781 123.474 119.600 0.155 0.000 2.181 280 M HA 0.419 4.904 4.480 0.008 0.000 0.323 280 M C -1.898 174.474 176.300 0.121 0.000 1.004 280 M CA -0.826 54.563 55.300 0.149 0.000 0.941 280 M CB 1.152 33.812 32.600 0.101 0.000 1.579 280 M HN 0.733 nan 8.290 nan 0.000 0.427 281 L N 5.534 126.841 121.223 0.139 0.000 2.257 281 L HA 0.493 4.838 4.340 0.008 0.000 0.290 281 L C 0.164 177.097 176.870 0.105 0.000 1.044 281 L CA -0.671 54.240 54.840 0.119 0.000 0.810 281 L CB 1.097 43.245 42.059 0.149 0.000 1.193 281 L HN 0.717 nan 8.230 nan 0.000 0.425 282 R N 3.756 124.296 120.500 0.066 0.000 2.811 282 R HA 0.113 4.458 4.340 0.008 0.000 0.265 282 R C -2.175 174.163 176.300 0.063 0.000 1.026 282 R CA -1.419 54.713 56.100 0.053 0.000 1.142 282 R CB -0.242 30.073 30.300 0.024 0.000 1.027 282 R HN 0.349 nan 8.270 nan 0.000 0.465 283 P HA -0.092 nan 4.420 nan 0.000 0.261 283 P C 0.472 177.801 177.300 0.048 0.000 1.183 283 P CA 0.909 64.045 63.100 0.060 0.000 0.761 283 P CB 0.512 32.246 31.700 0.056 0.000 0.785 284 G N 1.850 110.677 108.800 0.045 0.000 2.184 284 G HA2 -0.284 3.681 3.960 0.008 0.000 0.264 284 G HA3 -0.284 3.681 3.960 0.008 0.000 0.264 284 G C 0.170 175.099 174.900 0.048 0.000 0.975 284 G CA 0.049 45.174 45.100 0.042 0.000 0.642 284 G HN 0.651 nan 8.290 nan 0.000 0.536 285 E N 0.690 120.915 120.200 0.043 0.000 2.376 285 E HA 0.283 4.638 4.350 0.008 0.000 0.266 285 E C -0.427 176.200 176.600 0.044 0.000 1.009 285 E CA -0.518 55.912 56.400 0.050 0.000 0.902 285 E CB 0.204 29.930 29.700 0.044 0.000 0.972 285 E HN 0.314 nan 8.360 nan 0.000 0.439 286 H N 3.588 122.657 119.070 -0.001 0.000 2.587 286 H HA 0.223 4.784 4.556 0.008 0.000 0.325 286 H C -0.780 174.524 175.328 -0.039 0.000 1.012 286 H CA -0.348 55.688 56.048 -0.019 0.000 1.213 286 H CB 1.366 31.173 29.762 0.076 0.000 1.431 286 H HN 0.455 nan 8.280 nan 0.000 0.492 287 T N 3.655 118.233 114.554 0.040 0.000 2.849 287 T HA 0.212 4.567 4.350 0.008 0.000 0.284 287 T C 0.104 174.745 174.700 -0.099 0.000 1.004 287 T CA -0.439 61.654 62.100 -0.011 0.000 1.021 287 T CB 0.596 69.472 68.868 0.014 0.000 1.013 287 T HN 0.532 nan 8.240 nan 0.000 0.527 288 K N 1.151 121.448 120.400 -0.173 0.000 2.118 288 K HA 0.593 4.918 4.320 0.008 0.000 0.264 288 K C -0.155 176.434 176.600 -0.017 0.000 1.000 288 K CA -0.622 55.548 56.287 -0.194 0.000 0.929 288 K CB 0.946 33.315 32.500 -0.219 0.000 1.021 288 K HN 0.652 nan 8.250 nan 0.000 0.463 289 A N 2.456 125.257 122.820 -0.032 0.000 2.354 289 A HA 0.301 4.626 4.320 0.008 0.000 0.269 289 A C -0.546 177.168 177.584 0.216 0.000 1.109 289 A CA -0.091 51.965 52.037 0.032 0.000 0.800 289 A CB -0.152 18.810 19.000 -0.065 0.000 1.045 289 A HN 0.999 nan 8.150 nan 0.000 0.489 290 H N -0.253 118.774 119.070 -0.071 0.000 2.990 290 H HA 0.771 5.331 4.556 0.008 0.000 0.336 290 H C -0.893 174.197 175.328 -0.398 0.000 1.306 290 H CA -1.257 54.698 56.048 -0.155 0.000 1.118 290 H CB 1.204 30.667 29.762 -0.498 0.000 1.856 290 H HN 0.603 nan 8.280 nan 0.000 0.538 291 R N 0.653 120.727 120.500 -0.711 0.000 2.711 291 R HA 0.392 4.736 4.340 0.008 0.000 0.284 291 R C -1.281 174.484 176.300 -0.892 0.000 0.968 291 R CA -0.895 54.533 56.100 -1.120 0.000 0.924 291 R CB 1.853 30.970 30.300 -1.970 0.000 1.162 291 R HN 0.878 nan 8.270 nan 0.000 0.465 292 H N -2.693 116.113 119.070 -0.439 0.000 3.014 292 H HA 0.189 4.750 4.556 0.008 0.000 0.337 292 H C 0.203 175.516 175.328 -0.025 0.000 1.320 292 H CA -0.894 54.947 56.048 -0.345 0.000 1.128 292 H CB 0.715 30.053 29.762 -0.706 0.000 1.862 292 H HN 0.525 nan 8.280 nan 0.000 0.536 293 T N -2.055 112.519 114.554 0.033 0.000 3.118 293 T HA 0.231 4.586 4.350 0.008 0.000 0.260 293 T C 1.101 175.968 174.700 0.278 0.000 1.139 293 T CA 0.264 62.439 62.100 0.124 0.000 1.085 293 T CB -0.520 68.342 68.868 -0.010 0.000 0.934 293 T HN 0.800 nan 8.240 nan 0.000 0.518 294 G N 0.718 109.815 108.800 0.494 0.000 2.528 294 G HA2 0.478 4.442 3.960 0.008 0.000 0.289 294 G HA3 0.478 4.442 3.960 0.008 0.000 0.289 294 G C -0.607 174.561 174.900 0.447 0.000 1.192 294 G CA -0.878 44.599 45.100 0.628 0.000 0.921 294 G HN 0.324 nan 8.290 nan 0.000 0.512 295 N N -0.661 118.198 118.700 0.265 0.000 2.400 295 N HA 0.450 5.195 4.740 0.008 0.000 0.288 295 N C -1.099 174.360 175.510 -0.085 0.000 1.024 295 N CA -0.280 52.827 53.050 0.095 0.000 0.894 295 N CB 2.443 40.961 38.487 0.051 0.000 1.173 295 N HN 0.144 nan 8.380 nan 0.000 0.487 296 V N 3.236 123.063 119.914 -0.145 0.000 2.588 296 V HA 0.523 4.648 4.120 0.008 0.000 0.304 296 V C -0.025 175.756 176.094 -0.522 0.000 1.042 296 V CA -0.722 61.316 62.300 -0.436 0.000 0.877 296 V CB 1.951 33.545 31.823 -0.382 0.000 0.996 296 V HN 0.517 nan 8.190 nan 0.000 0.425 297 I N 4.484 124.522 120.570 -0.887 0.000 2.362 297 I HA 0.465 4.640 4.170 0.008 0.000 0.289 297 I C -1.073 174.465 176.117 -0.965 0.000 0.994 297 I CA -0.457 60.343 61.300 -0.833 0.000 1.158 297 I CB 1.381 38.773 38.000 -1.012 0.000 1.315 297 I HN 0.513 nan 8.210 nan 0.000 0.451 298 Y N 4.860 124.711 120.300 -0.749 0.000 2.342 298 Y HA 0.385 4.940 4.550 0.008 0.000 0.334 298 Y C 0.373 175.931 175.900 -0.571 0.000 1.067 298 Y CA -0.464 57.145 58.100 -0.818 0.000 1.128 298 Y CB 1.199 38.824 38.460 -1.392 0.000 1.200 298 Y HN 0.463 nan 8.280 nan 0.000 0.464 299 N N 1.616 120.175 118.700 -0.236 0.000 2.354 299 N HA 0.288 5.033 4.740 0.008 0.000 0.287 299 N C -1.688 173.741 175.510 -0.136 0.000 1.016 299 N CA -0.436 52.532 53.050 -0.136 0.000 0.871 299 N CB 1.861 40.237 38.487 -0.185 0.000 1.299 299 N HN 0.386 nan 8.380 nan 0.000 0.482 300 V N 3.605 123.442 119.914 -0.127 0.000 2.397 300 V HA 0.200 4.324 4.120 0.008 0.000 0.262 300 V C 1.555 177.504 176.094 -0.243 0.000 1.047 300 V CA -0.106 62.071 62.300 -0.205 0.000 1.003 300 V CB 0.091 31.817 31.823 -0.161 0.000 1.037 300 V HN 0.811 nan 8.190 nan 0.000 0.480 301 A N 4.828 127.550 122.820 -0.163 0.000 1.930 301 A HA 0.116 4.441 4.320 0.008 0.000 0.215 301 A C 1.064 178.402 177.584 -0.410 0.000 1.176 301 A CA 0.907 52.773 52.037 -0.285 0.000 0.632 301 A CB 0.168 19.093 19.000 -0.127 0.000 0.819 301 A HN 0.658 nan 8.150 nan 0.000 0.445 302 K N -2.108 118.218 120.400 -0.123 0.000 2.543 302 K HA 0.481 4.806 4.320 0.008 0.000 0.255 302 K C -0.187 176.497 176.600 0.140 0.000 0.934 302 K CA 0.117 56.406 56.287 0.003 0.000 0.810 302 K CB 1.246 33.857 32.500 0.186 0.000 1.315 302 K HN 1.061 nan 8.250 nan 0.000 0.433 303 G N 1.947 110.840 108.800 0.155 0.000 2.548 303 G HA2 -0.165 3.800 3.960 0.008 0.000 0.208 303 G HA3 -0.165 3.800 3.960 0.008 0.000 0.208 303 G C -1.496 173.615 174.900 0.350 0.000 1.308 303 G CA -0.281 44.965 45.100 0.243 0.000 0.924 303 G HN 0.668 nan 8.290 nan 0.000 0.540 304 Q N -0.620 119.380 119.800 0.333 0.000 2.353 304 Q HA 0.610 4.955 4.340 0.008 0.000 0.275 304 Q C 0.041 175.902 176.000 -0.232 0.000 1.029 304 Q CA 0.168 56.066 55.803 0.159 0.000 0.848 304 Q CB 1.621 30.412 28.738 0.089 0.000 1.390 304 Q HN 2.443 nan 8.270 nan 0.000 0.401 305 G N 1.204 109.489 108.800 -0.859 0.000 2.399 305 G HA2 0.296 4.261 3.960 0.008 0.000 0.256 305 G HA3 0.296 4.261 3.960 0.008 0.000 0.256 305 G C -2.250 171.832 174.900 -1.363 0.000 1.236 305 G CA 0.007 44.494 45.100 -1.022 0.000 0.914 305 G HN 0.771 nan 8.290 nan 0.000 0.482 306 Y N -1.464 118.124 120.300 -1.187 0.000 2.655 306 Y HA 0.884 5.439 4.550 0.008 0.000 0.336 306 Y C -0.477 175.228 175.900 -0.325 0.000 1.154 306 Y CA -1.125 56.448 58.100 -0.879 0.000 1.055 306 Y CB 1.542 39.726 38.460 -0.461 0.000 1.295 306 Y HN 0.696 nan 8.280 nan 0.000 0.465 307 S N 1.080 116.788 115.700 0.013 0.000 2.546 307 S HA 0.657 5.131 4.470 0.008 0.000 0.274 307 S C -1.365 173.194 174.600 -0.068 0.000 1.121 307 S CA -0.726 57.481 58.200 0.012 0.000 0.887 307 S CB 1.519 64.758 63.200 0.064 0.000 1.094 307 S HN 0.588 nan 8.310 nan 0.000 0.474 308 I N 2.339 122.862 120.570 -0.078 0.000 2.354 308 I HA 0.429 4.604 4.170 0.008 0.000 0.286 308 I C -1.003 175.042 176.117 -0.120 0.000 1.007 308 I CA -0.614 60.609 61.300 -0.128 0.000 1.167 308 I CB 1.412 39.406 38.000 -0.011 0.000 1.320 308 I HN 0.229 nan 8.210 nan 0.000 0.458 309 V N 5.278 125.054 119.914 -0.231 0.000 2.350 309 V HA 0.489 4.614 4.120 0.008 0.000 0.285 309 V C 0.945 177.001 176.094 -0.063 0.000 1.014 309 V CA -0.607 61.658 62.300 -0.058 0.000 0.831 309 V CB 1.029 32.885 31.823 0.055 0.000 1.000 309 V HN 1.028 nan 8.190 nan 0.000 0.433 310 G N 3.659 112.488 108.800 0.049 0.000 2.341 310 G HA2 0.047 4.011 3.960 0.008 0.000 0.292 310 G HA3 0.047 4.011 3.960 0.008 0.000 0.292 310 G C 1.190 176.093 174.900 0.005 0.000 1.021 310 G CA 0.917 46.055 45.100 0.063 0.000 0.905 310 G HN 2.219 nan 8.290 nan 0.000 0.508 311 G N -1.566 107.215 108.800 -0.032 0.000 2.258 311 G HA2 -0.247 3.718 3.960 0.008 0.000 0.233 311 G HA3 -0.247 3.718 3.960 0.008 0.000 0.233 311 G C 0.415 175.232 174.900 -0.139 0.000 1.006 311 G CA 0.849 45.909 45.100 -0.067 0.000 0.620 311 G HN 1.021 nan 8.290 nan 0.000 0.511 312 K N 0.844 121.103 120.400 -0.234 0.000 2.201 312 K HA 0.508 4.832 4.320 0.008 0.000 0.278 312 K C 0.410 176.655 176.600 -0.592 0.000 1.027 312 K CA -0.647 55.414 56.287 -0.376 0.000 0.909 312 K CB 1.236 33.486 32.500 -0.417 0.000 1.062 312 K HN 0.311 nan 8.250 nan 0.000 0.465 313 R N 3.194 123.444 120.500 -0.417 0.000 2.254 313 R HA 0.206 4.551 4.340 0.008 0.000 0.318 313 R C -1.224 174.898 176.300 -0.298 0.000 1.031 313 R CA -0.325 55.567 56.100 -0.347 0.000 0.905 313 R CB 0.408 30.566 30.300 -0.236 0.000 1.050 313 R HN 0.327 nan 8.270 nan 0.000 0.456 314 F N 3.519 123.347 119.950 -0.203 0.000 2.366 314 F HA 0.265 4.797 4.527 0.008 0.000 0.366 314 F C -0.204 175.371 175.800 -0.374 0.000 1.096 314 F CA -1.412 56.360 58.000 -0.380 0.000 1.060 314 F CB 1.348 40.026 39.000 -0.537 0.000 1.282 314 F HN 0.416 nan 8.300 nan 0.000 0.450 315 D N 4.818 125.136 120.400 -0.137 0.000 2.344 315 D HA 0.038 4.683 4.640 0.008 0.000 0.253 315 D C -0.147 176.096 176.300 -0.095 0.000 1.255 315 D CA 0.305 54.195 54.000 -0.183 0.000 0.894 315 D CB 0.722 41.457 40.800 -0.108 0.000 1.067 315 D HN 0.538 nan 8.370 nan 0.000 0.492 316 W N 1.416 122.733 121.300 0.028 0.000 2.576 316 W HA 0.556 5.221 4.660 0.007 0.000 0.360 316 W C -0.238 176.383 176.519 0.170 0.000 1.109 316 W CA -1.049 56.388 57.345 0.154 0.000 1.237 316 W CB 0.500 30.092 29.460 0.219 0.000 1.369 316 W HN 0.207 nan 8.180 nan 0.000 0.609 317 S N -0.705 115.364 115.700 0.615 0.000 2.794 317 S HA 0.290 4.765 4.470 0.008 0.000 0.299 317 S C -0.836 173.980 174.600 0.360 0.000 1.179 317 S CA -1.074 57.401 58.200 0.458 0.000 0.838 317 S CB 1.824 65.196 63.200 0.287 0.000 1.206 317 S HN 0.515 nan 8.310 nan 0.000 0.523 318 E N 1.193 121.508 120.200 0.191 0.000 2.820 318 E HA -0.030 4.325 4.350 0.008 0.000 0.251 318 E C -0.208 176.319 176.600 -0.123 0.000 0.944 318 E CA 0.778 57.141 56.400 -0.061 0.000 0.955 318 E CB -0.238 29.386 29.700 -0.128 0.000 0.904 318 E HN 0.689 nan 8.360 nan 0.000 0.513 319 H N 0.348 119.333 119.070 -0.141 0.000 3.237 319 H HA -0.161 4.400 4.556 0.008 0.000 0.231 319 H C -0.494 174.812 175.328 -0.037 0.000 1.148 319 H CA 0.872 56.729 56.048 -0.319 0.000 1.155 319 H CB -1.294 27.848 29.762 -1.033 0.000 1.210 319 H HN 0.518 nan 8.280 nan 0.000 0.317 320 D N 0.768 121.324 120.400 0.260 0.000 2.399 320 D HA 0.357 5.002 4.640 0.008 0.000 0.241 320 D C 1.163 177.653 176.300 0.316 0.000 1.133 320 D CA 0.189 54.417 54.000 0.380 0.000 0.890 320 D CB 0.932 42.087 40.800 0.591 0.000 1.201 320 D HN 0.242 nan 8.370 nan 0.000 0.432 321 I N 2.018 122.794 120.570 0.344 0.000 2.465 321 I HA 0.426 4.601 4.170 0.008 0.000 0.291 321 I C -0.605 175.850 176.117 0.563 0.000 1.014 321 I CA -0.954 60.533 61.300 0.311 0.000 1.093 321 I CB 1.029 39.143 38.000 0.190 0.000 1.267 321 I HN 0.225 nan 8.210 nan 0.000 0.431 322 F N 5.098 125.253 119.950 0.341 0.000 2.613 322 F HA 0.806 5.338 4.527 0.008 0.000 0.310 322 F C -0.579 175.420 175.800 0.331 0.000 1.085 322 F CA -1.234 56.953 58.000 0.312 0.000 0.945 322 F CB 0.987 40.119 39.000 0.219 0.000 1.298 322 F HN 0.562 nan 8.300 nan 0.000 0.455 323 c N 1.321 120.176 118.600 0.425 0.000 2.667 323 c HA 0.947 5.522 4.570 0.008 0.000 0.323 323 c C -0.925 173.376 174.090 0.351 0.000 1.214 323 c CA -0.878 55.608 56.329 0.261 0.000 1.721 323 c CB 1.355 43.978 42.510 0.188 0.000 2.275 323 c HN 0.882 nan 8.230 nan 0.000 0.491 324 V N 3.840 123.887 119.914 0.222 0.000 2.376 324 V HA 0.434 4.559 4.120 0.008 0.000 0.287 324 V C -2.146 173.985 176.094 0.060 0.000 1.015 324 V CA -1.130 61.261 62.300 0.151 0.000 0.834 324 V CB 1.268 33.101 31.823 0.016 0.000 1.001 324 V HN 0.840 nan 8.190 nan 0.000 0.428 325 P HA 0.178 nan 4.420 nan 0.000 0.270 325 P C -0.102 177.224 177.300 0.043 0.000 1.223 325 P CA -0.018 63.110 63.100 0.045 0.000 0.785 325 P CB 0.552 32.277 31.700 0.042 0.000 0.923 326 A N 2.677 125.541 122.820 0.072 0.000 2.498 326 A HA 0.049 4.374 4.320 0.008 0.000 0.239 326 A C 0.441 178.111 177.584 0.142 0.000 1.068 326 A CA -0.180 51.930 52.037 0.122 0.000 0.766 326 A CB -0.993 18.087 19.000 0.132 0.000 1.003 326 A HN 0.849 nan 8.150 nan 0.000 0.497 327 W N 1.495 122.686 121.300 -0.181 0.000 5.770 327 W HA -0.194 4.470 4.660 0.007 0.000 0.389 327 W C -0.907 175.405 176.519 -0.345 0.000 1.469 327 W CA 1.138 58.305 57.345 -0.297 0.000 0.975 327 W CB -1.368 27.948 29.460 -0.240 0.000 2.622 327 W HN 0.782 nan 8.180 nan 0.000 1.500 328 T N 0.651 115.013 114.554 -0.319 0.000 2.824 328 T HA 0.297 4.652 4.350 0.008 0.000 0.282 328 T C -0.398 174.168 174.700 -0.223 0.000 0.993 328 T CA -0.358 61.582 62.100 -0.266 0.000 0.967 328 T CB 0.676 69.516 68.868 -0.046 0.000 0.960 328 T HN 0.130 nan 8.240 nan 0.000 0.441 329 W N 5.384 126.605 121.300 -0.132 0.000 2.322 329 W HA 0.228 4.892 4.660 0.007 0.000 0.328 329 W C 1.140 177.653 176.519 -0.009 0.000 1.395 329 W CA -0.210 57.048 57.345 -0.145 0.000 1.267 329 W CB 0.257 29.628 29.460 -0.149 0.000 1.259 329 W HN 0.638 nan 8.180 nan 0.000 0.560 330 H N 1.307 120.465 119.070 0.147 0.000 2.996 330 H HA 0.563 5.124 4.556 0.009 0.000 0.368 330 H C -0.946 174.363 175.328 -0.032 0.000 1.185 330 H CA -1.262 54.808 56.048 0.037 0.000 1.160 330 H CB 1.806 31.596 29.762 0.045 0.000 1.820 330 H HN 0.616 nan 8.280 nan 0.000 0.547 331 E N 2.427 122.521 120.200 -0.177 0.000 2.390 331 E HA 0.375 4.730 4.350 0.008 0.000 0.277 331 E C -1.513 174.798 176.600 -0.482 0.000 0.939 331 E CA -1.009 55.205 56.400 -0.310 0.000 0.769 331 E CB 2.691 32.301 29.700 -0.149 0.000 1.251 331 E HN 0.666 nan 8.360 nan 0.000 0.450 332 H N 0.041 119.057 119.070 -0.089 0.000 2.637 332 H HA 0.565 5.126 4.556 0.008 0.000 0.363 332 H C -1.099 174.013 175.328 -0.360 0.000 1.131 332 H CA -0.832 55.152 56.048 -0.107 0.000 1.183 332 H CB 2.048 31.852 29.762 0.070 0.000 1.637 332 H HN 0.606 nan 8.280 nan 0.000 0.531 333 C N 2.787 121.874 119.300 -0.355 0.000 2.609 333 C HA 0.340 4.805 4.460 0.008 0.000 0.313 333 C C -0.273 174.503 174.990 -0.356 0.000 1.175 333 C CA -0.655 57.987 59.018 -0.627 0.000 1.434 333 C CB 0.702 27.550 27.740 -1.486 0.000 2.005 333 C HN 0.983 nan 8.230 nan 0.000 0.471 334 N N 3.422 122.025 118.700 -0.163 0.000 2.501 334 N HA 0.196 4.941 4.740 0.008 0.000 0.245 334 N C 0.733 176.203 175.510 -0.066 0.000 0.974 334 N CA -0.208 52.813 53.050 -0.048 0.000 0.941 334 N CB 1.191 39.728 38.487 0.082 0.000 1.122 334 N HN 0.761 nan 8.380 nan 0.000 0.507 335 T N 1.807 116.302 114.554 -0.098 0.000 2.995 335 T HA -0.074 4.281 4.350 0.008 0.000 0.269 335 T C 0.601 175.309 174.700 0.013 0.000 1.091 335 T CA 0.874 62.959 62.100 -0.024 0.000 1.128 335 T CB 0.052 68.900 68.868 -0.032 0.000 0.891 335 T HN 0.610 nan 8.240 nan 0.000 0.492 336 Q N 0.995 120.811 119.800 0.027 0.000 2.432 336 Q HA 0.105 4.450 4.340 0.008 0.000 0.264 336 Q C 1.404 177.434 176.000 0.049 0.000 1.035 336 Q CA 0.123 55.956 55.803 0.049 0.000 0.908 336 Q CB 0.745 29.528 28.738 0.076 0.000 1.280 336 Q HN 0.351 nan 8.270 nan 0.000 0.455 337 E N 1.028 121.257 120.200 0.048 0.000 2.166 337 E HA -0.070 4.285 4.350 0.008 0.000 0.192 337 E C 1.132 177.760 176.600 0.047 0.000 0.967 337 E CA 0.562 56.988 56.400 0.043 0.000 0.840 337 E CB 0.434 30.156 29.700 0.036 0.000 0.795 337 E HN 0.370 nan 8.360 nan 0.000 0.470 338 R N 0.356 120.889 120.500 0.055 0.000 2.257 338 R HA 0.191 4.536 4.340 0.008 0.000 0.195 338 R C -0.283 176.062 176.300 0.075 0.000 0.921 338 R CA 0.342 56.476 56.100 0.058 0.000 1.069 338 R CB 0.645 30.978 30.300 0.055 0.000 1.115 338 R HN 0.031 nan 8.270 nan 0.000 0.571 339 D N 1.246 121.700 120.400 0.089 0.000 2.163 339 D HA 0.090 4.735 4.640 0.008 0.000 0.248 339 D C -0.697 175.685 176.300 0.136 0.000 1.035 339 D CA -0.384 53.687 54.000 0.119 0.000 0.872 339 D CB 1.603 42.478 40.800 0.126 0.000 1.183 339 D HN 0.151 nan 8.370 nan 0.000 0.445 340 D N -0.472 120.028 120.400 0.167 0.000 2.357 340 D HA 0.403 5.048 4.640 0.008 0.000 0.242 340 D C -0.746 175.696 176.300 0.237 0.000 1.153 340 D CA -0.669 53.442 54.000 0.185 0.000 0.918 340 D CB 0.814 41.725 40.800 0.184 0.000 1.181 340 D HN 0.270 nan 8.370 nan 0.000 0.435 341 A N 0.717 123.683 122.820 0.244 0.000 2.350 341 A HA 0.595 4.919 4.320 0.008 0.000 0.324 341 A C -0.976 176.775 177.584 0.278 0.000 1.118 341 A CA -0.858 51.354 52.037 0.291 0.000 0.783 341 A CB 1.108 20.334 19.000 0.377 0.000 1.236 341 A HN 0.733 nan 8.150 nan 0.000 0.457 342 C N 1.848 121.319 119.300 0.285 0.000 2.408 342 C HA 0.669 5.134 4.460 0.008 0.000 0.321 342 C C -0.282 174.792 174.990 0.140 0.000 1.245 342 C CA -0.466 58.729 59.018 0.295 0.000 1.523 342 C CB 0.176 28.254 27.740 0.563 0.000 2.178 342 C HN 0.745 nan 8.230 nan 0.000 0.488 343 L N 3.504 124.782 121.223 0.091 0.000 2.316 343 L HA 0.437 4.782 4.340 0.008 0.000 0.280 343 L C -0.308 176.617 176.870 0.092 0.000 1.006 343 L CA -0.294 54.534 54.840 -0.020 0.000 0.836 343 L CB 0.834 42.793 42.059 -0.166 0.000 1.221 343 L HN 0.603 nan 8.230 nan 0.000 0.418 344 F N 3.472 123.370 119.950 -0.086 0.000 2.418 344 F HA 0.528 5.060 4.527 0.008 0.000 0.341 344 F C 0.415 176.033 175.800 -0.304 0.000 1.120 344 F CA -0.032 57.873 58.000 -0.159 0.000 1.232 344 F CB 1.183 39.935 39.000 -0.412 0.000 1.175 344 F HN 0.510 nan 8.300 nan 0.000 0.569 345 S N 5.374 120.268 115.700 -1.344 0.000 2.541 345 S HA 0.749 5.223 4.470 0.008 0.000 0.271 345 S C -1.203 172.604 174.600 -1.323 0.000 1.133 345 S CA -0.845 56.593 58.200 -1.271 0.000 0.876 345 S CB 1.508 64.007 63.200 -1.169 0.000 1.105 345 S HN 0.850 nan 8.310 nan 0.000 0.470 346 F N 0.553 119.907 119.950 -0.995 0.000 2.577 346 F HA 0.938 5.470 4.527 0.008 0.000 0.318 346 F C -0.684 174.761 175.800 -0.592 0.000 1.065 346 F CA -0.788 56.787 58.000 -0.708 0.000 0.929 346 F CB 1.213 39.924 39.000 -0.483 0.000 1.237 346 F HN 0.882 nan 8.300 nan 0.000 0.468 347 N N -0.823 117.633 118.700 -0.405 0.000 3.204 347 N HA 0.291 5.036 4.740 0.008 0.000 0.285 347 N C -0.852 174.454 175.510 -0.340 0.000 1.536 347 N CA -0.735 51.946 53.050 -0.615 0.000 0.832 347 N CB 0.830 38.490 38.487 -1.380 0.000 1.645 347 N HN 0.556 nan 8.380 nan 0.000 0.586 348 D N -1.641 118.583 120.400 -0.293 0.000 2.360 348 D HA 0.191 4.835 4.640 0.008 0.000 0.210 348 D C 0.752 177.129 176.300 0.129 0.000 1.047 348 D CA 0.016 54.025 54.000 0.015 0.000 0.854 348 D CB -0.011 40.883 40.800 0.157 0.000 0.936 348 D HN 0.343 nan 8.370 nan 0.000 0.514 349 F N 1.288 121.210 119.950 -0.047 0.000 2.087 349 F HA -0.121 4.411 4.527 0.009 0.000 0.299 349 F C -0.503 175.190 175.800 -0.178 0.000 1.100 349 F CA 0.732 58.674 58.000 -0.098 0.000 1.226 349 F CB -2.278 36.583 39.000 -0.231 0.000 0.983 349 F HN 0.154 nan 8.300 nan 0.000 0.479 350 P HA -0.160 nan 4.420 nan 0.000 0.217 350 P C 2.092 179.404 177.300 0.021 0.000 1.148 350 P CA 2.031 65.025 63.100 -0.176 0.000 0.828 350 P CB -0.251 31.321 31.700 -0.213 0.000 0.783 351 V N -4.265 115.693 119.914 0.073 0.000 2.453 351 V HA -0.177 3.947 4.120 0.008 0.000 0.247 351 V C 1.892 178.096 176.094 0.183 0.000 1.048 351 V CA 1.724 64.095 62.300 0.119 0.000 1.049 351 V CB -1.345 30.554 31.823 0.127 0.000 0.672 351 V HN -0.049 nan 8.190 nan 0.000 0.457 352 M N 0.490 120.240 119.600 0.250 0.000 2.200 352 M HA 0.012 4.497 4.480 0.008 0.000 0.265 352 M C 2.179 178.629 176.300 0.250 0.000 1.066 352 M CA 1.624 57.130 55.300 0.342 0.000 1.127 352 M CB -1.369 31.513 32.600 0.470 0.000 1.379 352 M HN 0.513 nan 8.290 nan 0.000 0.420 353 E N 0.484 120.780 120.200 0.159 0.000 2.072 353 E HA -0.144 4.211 4.350 0.008 0.000 0.191 353 E C 2.072 178.696 176.600 0.041 0.000 0.985 353 E CA 0.989 57.435 56.400 0.076 0.000 0.801 353 E CB -0.022 29.686 29.700 0.012 0.000 0.750 353 E HN 0.483 nan 8.360 nan 0.000 0.452 354 K N 0.318 120.740 120.400 0.036 0.000 2.217 354 K HA 0.001 4.325 4.320 0.008 0.000 0.202 354 K C 1.721 178.285 176.600 -0.062 0.000 1.051 354 K CA 0.613 56.903 56.287 0.004 0.000 0.952 354 K CB 0.176 32.691 32.500 0.025 0.000 0.736 354 K HN 0.118 nan 8.250 nan 0.000 0.453 355 L N -0.208 120.950 121.223 -0.108 0.000 2.592 355 L HA 0.183 4.528 4.340 0.008 0.000 0.227 355 L C 0.785 177.274 176.870 -0.636 0.000 1.127 355 L CA 0.029 54.672 54.840 -0.329 0.000 0.884 355 L CB 0.189 42.079 42.059 -0.281 0.000 1.065 355 L HN 0.291 nan 8.230 nan 0.000 0.457 356 G N -0.003 108.608 108.800 -0.315 0.000 2.221 356 G HA2 -0.309 3.656 3.960 0.008 0.000 0.265 356 G HA3 -0.309 3.656 3.960 0.008 0.000 0.265 356 G C 0.198 174.990 174.900 -0.179 0.000 1.041 356 G CA 0.043 45.010 45.100 -0.221 0.000 0.807 356 G HN 0.289 nan 8.290 nan 0.000 0.502 357 F N -0.854 119.159 119.950 0.105 0.000 2.695 357 F HA 0.348 4.880 4.527 0.007 0.000 0.303 357 F C 1.493 177.356 175.800 0.106 0.000 1.091 357 F CA -1.706 56.338 58.000 0.074 0.000 1.300 357 F CB 0.060 39.096 39.000 0.059 0.000 1.071 357 F HN 0.473 nan 8.300 nan 0.000 0.578 358 W N 2.592 123.970 121.300 0.131 0.000 2.253 358 W HA 0.509 5.173 4.660 0.007 0.000 0.322 358 W C -0.850 175.709 176.519 0.068 0.000 1.342 358 W CA -0.156 57.230 57.345 0.068 0.000 1.218 358 W CB 0.759 30.222 29.460 0.004 0.000 1.205 358 W HN -0.048 nan 8.180 nan 0.000 0.551 359 A N 5.106 127.456 122.820 -0.783 0.000 2.520 359 A HA 0.503 4.828 4.320 0.008 0.000 0.298 359 A C -1.570 175.615 177.584 -0.665 0.000 1.051 359 A CA -0.690 51.021 52.037 -0.543 0.000 0.690 359 A CB 2.125 20.971 19.000 -0.256 0.000 1.281 359 A HN 0.706 nan 8.150 nan 0.000 0.402 360 E N 0.839 120.831 120.200 -0.347 0.000 2.340 360 E HA 0.607 4.962 4.350 0.008 0.000 0.273 360 E C -1.361 175.186 176.600 -0.088 0.000 0.891 360 E CA -0.407 55.846 56.400 -0.245 0.000 0.757 360 E CB 1.897 31.511 29.700 -0.144 0.000 1.231 360 E HN 0.666 nan 8.360 nan 0.000 0.439 361 Q N 2.044 121.719 119.800 -0.208 0.000 2.309 361 Q HA 0.601 4.946 4.340 0.008 0.000 0.273 361 Q C -1.912 174.057 176.000 -0.052 0.000 1.040 361 Q CA -0.652 55.080 55.803 -0.119 0.000 0.834 361 Q CB 1.996 30.635 28.738 -0.165 0.000 1.345 361 Q HN 0.601 nan 8.270 nan 0.000 0.414 362 A N 3.620 126.476 122.820 0.060 0.000 2.304 362 A HA 0.472 4.796 4.320 0.008 0.000 0.301 362 A C -0.692 177.009 177.584 0.195 0.000 1.132 362 A CA -0.601 51.518 52.037 0.137 0.000 0.819 362 A CB 0.645 19.754 19.000 0.182 0.000 1.094 362 A HN 0.815 nan 8.150 nan 0.000 0.492 363 L N 2.344 123.601 121.223 0.058 0.000 2.433 363 L HA 0.140 4.484 4.340 0.008 0.000 0.275 363 L C 0.727 177.501 176.870 -0.160 0.000 1.128 363 L CA -0.295 54.318 54.840 -0.379 0.000 0.875 363 L CB 0.616 42.262 42.059 -0.689 0.000 1.171 363 L HN 0.874 nan 8.230 nan 0.000 0.463 364 E N 2.366 122.483 120.200 -0.138 0.000 2.060 364 E HA -0.011 4.344 4.350 0.008 0.000 0.189 364 E C 0.051 176.596 176.600 -0.092 0.000 0.974 364 E CA 0.461 56.822 56.400 -0.064 0.000 0.808 364 E CB 0.071 29.756 29.700 -0.026 0.000 0.768 364 E HN 0.656 nan 8.360 nan 0.000 0.453 365 D N 1.471 121.785 120.400 -0.144 0.000 2.382 365 D HA -0.030 4.615 4.640 0.008 0.000 0.240 365 D C 0.439 176.663 176.300 -0.126 0.000 1.146 365 D CA 0.208 54.130 54.000 -0.130 0.000 0.897 365 D CB 0.494 41.203 40.800 -0.152 0.000 1.197 365 D HN -0.016 nan 8.370 nan 0.000 0.432 366 N N 0.002 118.643 118.700 -0.099 0.000 2.741 366 N HA -0.207 4.538 4.740 0.008 0.000 0.250 366 N C 0.684 176.148 175.510 -0.075 0.000 1.115 366 N CA 1.491 54.484 53.050 -0.094 0.000 0.724 366 N CB -1.041 37.382 38.487 -0.106 0.000 1.090 366 N HN 0.812 nan 8.380 nan 0.000 0.558 367 G N -1.530 107.236 108.800 -0.055 0.000 2.198 367 G HA2 0.054 4.019 3.960 0.008 0.000 0.260 367 G HA3 0.054 4.019 3.960 0.008 0.000 0.260 367 G C 1.385 176.355 174.900 0.117 0.000 1.025 367 G CA 0.941 46.028 45.100 -0.022 0.000 0.769 367 G HN 1.755 nan 8.290 nan 0.000 0.507 368 G N -1.963 106.873 108.800 0.060 0.000 2.136 368 G HA2 -0.146 3.819 3.960 0.008 0.000 0.242 368 G HA3 -0.146 3.819 3.960 0.008 0.000 0.242 368 G C 0.005 174.896 174.900 -0.015 0.000 0.989 368 G CA 1.006 46.125 45.100 0.032 0.000 0.682 368 G HN 1.522 nan 8.290 nan 0.000 0.522 369 H N 0.005 118.987 119.070 -0.146 0.000 2.495 369 H HA 0.596 5.156 4.556 0.007 0.000 0.348 369 H C 0.406 175.632 175.328 -0.169 0.000 1.113 369 H CA -0.518 55.450 56.048 -0.133 0.000 1.195 369 H CB 1.061 30.720 29.762 -0.171 0.000 1.521 369 H HN 0.415 nan 8.280 nan 0.000 0.509 370 Q N 1.766 121.529 119.800 -0.061 0.000 2.373 370 Q HA 0.148 4.493 4.340 0.008 0.000 0.255 370 Q C 0.128 176.087 176.000 -0.068 0.000 0.980 370 Q CA -0.368 55.361 55.803 -0.124 0.000 0.882 370 Q CB 1.496 30.175 28.738 -0.099 0.000 1.249 370 Q HN 0.481 nan 8.270 nan 0.000 0.438 371 I N 3.043 123.556 120.570 -0.096 0.000 2.452 371 I HA 0.034 4.209 4.170 0.008 0.000 0.287 371 I C -0.756 175.324 176.117 -0.063 0.000 1.079 371 I CA -0.028 61.228 61.300 -0.073 0.000 1.387 371 I CB 0.525 38.478 38.000 -0.077 0.000 1.404 371 I HN 0.346 nan 8.210 nan 0.000 0.522 372 V N 8.924 128.804 119.914 -0.058 0.000 2.439 372 V HA 0.146 4.271 4.120 0.008 0.000 0.271 372 V C 1.084 177.135 176.094 -0.071 0.000 1.040 372 V CA -0.514 61.744 62.300 -0.070 0.000 1.002 372 V CB 0.769 32.544 31.823 -0.080 0.000 1.000 372 V HN 0.868 nan 8.190 nan 0.000 0.477 373 A N 4.546 127.323 122.820 -0.071 0.000 3.118 373 A HA 0.335 4.660 4.320 0.008 0.000 0.256 373 A C 0.512 178.058 177.584 -0.062 0.000 1.667 373 A CA -0.354 51.648 52.037 -0.058 0.000 1.338 373 A CB -0.923 18.049 19.000 -0.046 0.000 1.127 373 A HN 0.980 nan 8.150 nan 0.000 0.634 374 D N 0.000 120.360 120.400 -0.067 0.000 6.856 374 D HA 0.000 4.645 4.640 0.008 0.000 0.175 374 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 374 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 374 D HN 0.000 nan 8.370 nan 0.000 0.683