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 1lev_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHXXX DATA SEQUENCE XXXXXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.533 175.510 0.038 0.000 1.280 9 N CA 0.000 53.066 53.050 0.026 0.000 0.885 9 N CB 0.000 38.501 38.487 0.022 0.000 1.341 10 I N -0.480 120.113 120.570 0.039 0.000 2.064 10 I HA -0.120 4.038 4.170 -0.019 0.000 0.234 10 I C 0.657 176.819 176.117 0.075 0.000 1.019 10 I CA 1.568 62.898 61.300 0.050 0.000 1.301 10 I CB -1.751 36.276 38.000 0.047 0.000 1.017 10 I HN 0.334 nan 8.210 nan 0.000 0.392 11 V N 3.006 122.978 119.914 0.096 0.000 2.333 11 V HA 0.294 4.403 4.120 -0.019 0.000 0.274 11 V C 0.506 176.728 176.094 0.212 0.000 1.028 11 V CA -0.576 61.818 62.300 0.157 0.000 0.851 11 V CB 0.466 32.407 31.823 0.196 0.000 1.000 11 V HN 0.574 nan 8.190 nan 0.000 0.456 12 T N 2.031 116.702 114.554 0.195 0.000 2.904 12 T HA 0.361 4.699 4.350 -0.019 0.000 0.290 12 T C 1.053 175.893 174.700 0.234 0.000 1.018 12 T CA -0.506 61.715 62.100 0.203 0.000 1.075 12 T CB 1.506 70.448 68.868 0.124 0.000 0.986 12 T HN 0.369 nan 8.240 nan 0.000 0.523 13 L N 2.214 123.512 121.223 0.124 0.000 2.043 13 L HA -0.086 4.242 4.340 -0.019 0.000 0.212 13 L C 2.540 179.390 176.870 -0.034 0.000 1.075 13 L CA 2.278 56.971 54.840 -0.245 0.000 0.752 13 L CB -1.619 40.110 42.059 -0.550 0.000 0.891 13 L HN 0.968 nan 8.230 nan 0.000 0.432 14 T N -0.289 114.273 114.554 0.013 0.000 2.665 14 T HA -0.287 4.052 4.350 -0.019 0.000 0.268 14 T C 1.926 176.658 174.700 0.053 0.000 1.035 14 T CA 1.977 64.090 62.100 0.021 0.000 1.151 14 T CB -0.320 68.564 68.868 0.027 0.000 0.862 14 T HN 0.457 nan 8.240 nan 0.000 0.438 15 R N 0.094 120.650 120.500 0.094 0.000 2.070 15 R HA -0.079 4.250 4.340 -0.019 0.000 0.233 15 R C 2.236 178.614 176.300 0.129 0.000 1.137 15 R CA 1.584 57.743 56.100 0.099 0.000 0.945 15 R CB -0.723 29.644 30.300 0.112 0.000 0.845 15 R HN 0.398 nan 8.270 nan 0.000 0.430 16 F N 1.388 121.378 119.950 0.066 0.000 2.091 16 F HA -0.257 4.259 4.527 -0.018 0.000 0.299 16 F C 2.070 177.891 175.800 0.034 0.000 1.103 16 F CA 2.134 60.190 58.000 0.094 0.000 1.228 16 F CB -0.388 38.759 39.000 0.244 0.000 0.984 16 F HN 0.023 nan 8.300 nan 0.000 0.477 17 V N -0.216 119.750 119.914 0.086 0.000 2.453 17 V HA -0.258 3.851 4.120 -0.019 0.000 0.247 17 V C 2.290 178.323 176.094 -0.100 0.000 1.048 17 V CA 1.888 64.159 62.300 -0.047 0.000 1.049 17 V CB -0.817 31.004 31.823 -0.003 0.000 0.672 17 V HN 0.643 nan 8.190 nan 0.000 0.457 18 M N 0.377 119.941 119.600 -0.059 0.000 2.065 18 M HA -0.240 4.228 4.480 -0.019 0.000 0.259 18 M C 2.287 178.539 176.300 -0.080 0.000 1.069 18 M CA 2.715 57.983 55.300 -0.052 0.000 1.110 18 M CB -0.330 32.257 32.600 -0.021 0.000 1.328 18 M HN 0.508 nan 8.290 nan 0.000 0.405 19 E N -0.098 120.040 120.200 -0.104 0.000 2.058 19 E HA -0.222 4.116 4.350 -0.019 0.000 0.194 19 E C 1.928 178.422 176.600 -0.176 0.000 0.997 19 E CA 1.647 57.972 56.400 -0.126 0.000 0.801 19 E CB 0.067 29.690 29.700 -0.128 0.000 0.746 19 E HN 0.503 nan 8.360 nan 0.000 0.450 20 E N -0.552 119.476 120.200 -0.286 0.000 2.150 20 E HA -0.112 4.227 4.350 -0.019 0.000 0.193 20 E C 2.081 178.599 176.600 -0.137 0.000 0.985 20 E CA 0.995 57.236 56.400 -0.265 0.000 0.814 20 E CB -0.437 29.018 29.700 -0.408 0.000 0.752 20 E HN 0.373 nan 8.360 nan 0.000 0.466 21 G N 1.351 110.086 108.800 -0.108 0.000 2.402 21 G HA2 -0.268 3.681 3.960 -0.019 0.000 0.216 21 G HA3 -0.268 3.681 3.960 -0.019 0.000 0.216 21 G C 1.720 176.595 174.900 -0.041 0.000 1.162 21 G CA 0.469 45.535 45.100 -0.057 0.000 0.777 21 G HN 0.189 nan 8.290 nan 0.000 0.539 22 R N 0.107 120.578 120.500 -0.048 0.000 2.092 22 R HA 0.040 4.369 4.340 -0.019 0.000 0.231 22 R C 2.563 178.844 176.300 -0.033 0.000 1.119 22 R CA 1.212 57.292 56.100 -0.034 0.000 0.970 22 R CB -0.202 30.077 30.300 -0.035 0.000 0.864 22 R HN 0.231 nan 8.270 nan 0.000 0.440 23 K N 0.168 120.540 120.400 -0.047 0.000 2.209 23 K HA -0.048 4.261 4.320 -0.019 0.000 0.204 23 K C 1.640 178.225 176.600 -0.026 0.000 1.048 23 K CA 1.282 57.545 56.287 -0.040 0.000 0.940 23 K CB 0.135 32.601 32.500 -0.057 0.000 0.729 23 K HN 0.142 nan 8.250 nan 0.000 0.451 24 A N 0.338 123.143 122.820 -0.025 0.000 2.275 24 A HA 0.076 4.385 4.320 -0.019 0.000 0.212 24 A C -0.282 177.303 177.584 0.002 0.000 1.201 24 A CA -0.169 51.863 52.037 -0.008 0.000 0.843 24 A CB 0.140 19.136 19.000 -0.006 0.000 0.873 24 A HN 0.195 nan 8.150 nan 0.000 0.492 25 R N -0.711 119.787 120.500 -0.004 0.000 3.205 25 R HA -0.164 4.165 4.340 -0.019 0.000 0.249 25 R C 0.464 176.770 176.300 0.010 0.000 0.937 25 R CA 0.760 56.861 56.100 0.001 0.000 0.641 25 R CB -2.541 27.761 30.300 0.003 0.000 1.114 25 R HN 0.657 nan 8.270 nan 0.000 0.451 26 G N -0.466 108.342 108.800 0.012 0.000 2.522 26 G HA2 0.338 4.287 3.960 -0.019 0.000 0.304 26 G HA3 0.338 4.287 3.960 -0.019 0.000 0.304 26 G C 1.150 176.066 174.900 0.027 0.000 1.210 26 G CA 0.091 45.210 45.100 0.031 0.000 0.960 26 G HN 0.219 nan 8.290 nan 0.000 0.497 27 T N -3.706 110.873 114.554 0.042 0.000 3.055 27 T HA 0.292 4.631 4.350 -0.019 0.000 0.265 27 T C 1.802 176.519 174.700 0.028 0.000 1.111 27 T CA 1.235 63.353 62.100 0.030 0.000 1.118 27 T CB 0.029 68.916 68.868 0.032 0.000 0.909 27 T HN 2.110 nan 8.240 nan 0.000 0.501 28 G N 0.803 109.628 108.800 0.041 0.000 2.195 28 G HA2 -0.260 3.689 3.960 -0.019 0.000 0.224 28 G HA3 -0.260 3.689 3.960 -0.019 0.000 0.224 28 G C 0.607 175.538 174.900 0.051 0.000 0.990 28 G CA 0.472 45.589 45.100 0.028 0.000 0.639 28 G HN 0.536 nan 8.290 nan 0.000 0.514 29 E N -0.594 119.668 120.200 0.104 0.000 2.110 29 E HA -0.046 4.293 4.350 -0.019 0.000 0.193 29 E C 2.383 179.077 176.600 0.157 0.000 0.988 29 E CA 1.790 58.290 56.400 0.167 0.000 0.804 29 E CB -0.113 29.730 29.700 0.238 0.000 0.745 29 E HN 0.612 nan 8.360 nan 0.000 0.458 30 M N -0.319 119.340 119.600 0.098 0.000 2.254 30 M HA -0.071 4.398 4.480 -0.019 0.000 0.265 30 M C 1.946 178.181 176.300 -0.109 0.000 1.066 30 M CA 1.493 56.705 55.300 -0.146 0.000 1.123 30 M CB -0.052 32.408 32.600 -0.234 0.000 1.388 30 M HN -0.083 nan 8.290 nan 0.000 0.425 31 T N 0.552 115.078 114.554 -0.048 0.000 2.746 31 T HA -0.162 4.177 4.350 -0.019 0.000 0.267 31 T C 1.711 176.388 174.700 -0.039 0.000 1.039 31 T CA 1.910 63.983 62.100 -0.046 0.000 1.142 31 T CB -0.205 68.646 68.868 -0.028 0.000 0.866 31 T HN 0.554 nan 8.240 nan 0.000 0.444 32 Q N 0.220 120.017 119.800 -0.005 0.000 2.172 32 Q HA 0.022 4.350 4.340 -0.019 0.000 0.200 32 Q C 2.285 178.273 176.000 -0.020 0.000 0.964 32 Q CA 0.693 56.502 55.803 0.009 0.000 0.855 32 Q CB -0.290 28.486 28.738 0.063 0.000 0.918 32 Q HN 0.305 nan 8.270 nan 0.000 0.444 33 L N 0.762 121.963 121.223 -0.037 0.000 1.989 33 L HA -0.170 4.159 4.340 -0.019 0.000 0.211 33 L C 1.822 178.592 176.870 -0.167 0.000 1.071 33 L CA 1.817 56.603 54.840 -0.089 0.000 0.749 33 L CB -0.851 41.154 42.059 -0.091 0.000 0.890 33 L HN 0.230 nan 8.230 nan 0.000 0.431 34 L N -0.331 120.781 121.223 -0.185 0.000 2.046 34 L HA -0.223 4.105 4.340 -0.019 0.000 0.208 34 L C 2.343 179.093 176.870 -0.200 0.000 1.077 34 L CA 1.827 56.527 54.840 -0.232 0.000 0.747 34 L CB -0.774 41.168 42.059 -0.194 0.000 0.896 34 L HN 0.474 nan 8.230 nan 0.000 0.432 35 N N -0.654 117.970 118.700 -0.127 0.000 2.120 35 N HA -0.155 4.574 4.740 -0.019 0.000 0.188 35 N C 1.941 177.398 175.510 -0.089 0.000 1.024 35 N CA 1.354 54.350 53.050 -0.089 0.000 0.852 35 N CB -0.001 38.458 38.487 -0.047 0.000 1.003 35 N HN 0.213 nan 8.380 nan 0.000 0.424 36 S N 1.253 116.897 115.700 -0.095 0.000 2.348 36 S HA -0.106 4.352 4.470 -0.019 0.000 0.221 36 S C 1.890 176.407 174.600 -0.138 0.000 1.033 36 S CA 0.647 58.790 58.200 -0.095 0.000 1.010 36 S CB -0.447 62.701 63.200 -0.088 0.000 0.891 36 S HN 0.206 nan 8.310 nan 0.000 0.442 37 L N 1.824 122.923 121.223 -0.207 0.000 2.043 37 L HA -0.140 4.188 4.340 -0.019 0.000 0.212 37 L C 2.366 179.110 176.870 -0.210 0.000 1.075 37 L CA 1.437 56.108 54.840 -0.282 0.000 0.752 37 L CB -1.312 40.478 42.059 -0.449 0.000 0.891 37 L HN 0.379 nan 8.230 nan 0.000 0.432 38 C N -0.971 118.220 119.300 -0.183 0.000 2.413 38 C HA -0.189 4.260 4.460 -0.019 0.000 0.277 38 C C 2.666 177.684 174.990 0.047 0.000 1.265 38 C CA 1.554 60.529 59.018 -0.072 0.000 1.752 38 C CB -1.175 26.527 27.740 -0.063 0.000 1.998 38 C HN 0.656 nan 8.230 nan 0.000 0.489 39 T N 0.465 115.015 114.554 -0.006 0.000 2.821 39 T HA -0.070 4.268 4.350 -0.019 0.000 0.267 39 T C 2.048 176.748 174.700 -0.000 0.000 1.046 39 T CA 1.453 63.555 62.100 0.004 0.000 1.139 39 T CB -0.302 68.553 68.868 -0.020 0.000 0.871 39 T HN 0.644 nan 8.240 nan 0.000 0.454 40 A N 0.926 123.724 122.820 -0.036 0.000 1.898 40 A HA -0.005 4.304 4.320 -0.019 0.000 0.216 40 A C 2.554 180.150 177.584 0.021 0.000 1.181 40 A CA 1.081 53.094 52.037 -0.041 0.000 0.620 40 A CB -0.948 17.990 19.000 -0.104 0.000 0.819 40 A HN 0.338 nan 8.150 nan 0.000 0.442 41 V N 0.248 120.201 119.914 0.065 0.000 2.343 41 V HA -0.282 3.826 4.120 -0.019 0.000 0.247 41 V C 2.462 178.718 176.094 0.270 0.000 1.051 41 V CA 2.391 64.822 62.300 0.218 0.000 1.036 41 V CB -0.642 31.295 31.823 0.190 0.000 0.654 41 V HN 0.549 nan 8.190 nan 0.000 0.451 42 K N 0.046 120.568 120.400 0.204 0.000 2.057 42 K HA -0.109 4.200 4.320 -0.019 0.000 0.207 42 K C 2.309 178.932 176.600 0.039 0.000 1.049 42 K CA 1.417 57.770 56.287 0.110 0.000 0.931 42 K CB -0.392 32.133 32.500 0.042 0.000 0.714 42 K HN 0.479 nan 8.250 nan 0.000 0.440 43 A N 1.520 124.350 122.820 0.016 0.000 1.877 43 A HA -0.149 4.160 4.320 -0.019 0.000 0.216 43 A C 2.129 179.675 177.584 -0.063 0.000 1.186 43 A CA 1.290 53.313 52.037 -0.023 0.000 0.620 43 A CB -0.610 18.374 19.000 -0.027 0.000 0.822 43 A HN 0.169 nan 8.150 nan 0.000 0.443 44 I N -0.592 119.926 120.570 -0.086 0.000 2.208 44 I HA -0.259 3.899 4.170 -0.019 0.000 0.245 44 I C 2.828 178.713 176.117 -0.387 0.000 1.097 44 I CA 1.547 62.708 61.300 -0.231 0.000 1.363 44 I CB -0.278 37.556 38.000 -0.278 0.000 1.051 44 I HN 0.393 nan 8.210 nan 0.000 0.413 45 S N -0.045 115.487 115.700 -0.280 0.000 2.359 45 S HA -0.218 4.241 4.470 -0.019 0.000 0.224 45 S C 2.087 176.623 174.600 -0.106 0.000 1.035 45 S CA 2.376 60.478 58.200 -0.163 0.000 1.018 45 S CB -0.303 62.980 63.200 0.138 0.000 0.876 45 S HN 0.453 nan 8.310 nan 0.000 0.448 46 T N 1.694 116.203 114.554 -0.074 0.000 2.812 46 T HA 0.118 4.456 4.350 -0.019 0.000 0.264 46 T C 2.073 176.734 174.700 -0.065 0.000 1.042 46 T CA 1.173 63.241 62.100 -0.054 0.000 1.140 46 T CB -0.610 68.235 68.868 -0.039 0.000 0.870 46 T HN 0.497 nan 8.240 nan 0.000 0.445 47 A N 0.939 123.708 122.820 -0.086 0.000 1.933 47 A HA -0.036 4.272 4.320 -0.019 0.000 0.218 47 A C 2.520 180.051 177.584 -0.089 0.000 1.175 47 A CA 1.202 53.192 52.037 -0.078 0.000 0.628 47 A CB -0.906 18.044 19.000 -0.082 0.000 0.814 47 A HN 0.362 nan 8.150 nan 0.000 0.444 48 V N 0.361 120.191 119.914 -0.139 0.000 2.427 48 V HA -0.216 3.893 4.120 -0.019 0.000 0.248 48 V C 2.527 178.587 176.094 -0.057 0.000 1.051 48 V CA 1.876 64.108 62.300 -0.115 0.000 1.048 48 V CB -0.797 30.915 31.823 -0.186 0.000 0.666 48 V HN 0.529 nan 8.190 nan 0.000 0.456 49 R N 1.405 121.876 120.500 -0.049 0.000 2.152 49 R HA -0.096 4.232 4.340 -0.019 0.000 0.232 49 R C 1.300 177.590 176.300 -0.016 0.000 1.117 49 R CA 1.093 57.181 56.100 -0.019 0.000 0.981 49 R CB -0.240 30.054 30.300 -0.011 0.000 0.870 49 R HN 0.592 nan 8.270 nan 0.000 0.451 50 K N -0.704 119.682 120.400 -0.022 0.000 2.646 50 K HA 0.403 4.712 4.320 -0.019 0.000 0.206 50 K C 1.103 177.696 176.600 -0.012 0.000 1.069 50 K CA 0.247 56.526 56.287 -0.013 0.000 1.067 50 K CB 1.083 33.578 32.500 -0.008 0.000 0.807 50 K HN -0.094 nan 8.250 nan 0.000 0.482 51 A N 2.012 124.822 122.820 -0.018 0.000 1.859 51 A HA -0.141 4.167 4.320 -0.019 0.000 0.217 51 A C 2.333 179.913 177.584 -0.007 0.000 1.198 51 A CA 2.238 54.265 52.037 -0.015 0.000 0.629 51 A CB -1.407 17.581 19.000 -0.020 0.000 0.830 51 A HN 0.508 nan 8.150 nan 0.000 0.446 52 G N -0.484 108.312 108.800 -0.006 0.000 2.479 52 G HA2 -0.145 3.803 3.960 -0.019 0.000 0.220 52 G HA3 -0.145 3.803 3.960 -0.019 0.000 0.220 52 G C 1.321 176.216 174.900 -0.007 0.000 1.115 52 G CA 1.178 46.274 45.100 -0.006 0.000 0.757 52 G HN 0.542 nan 8.290 nan 0.000 0.560 53 I N 0.804 121.373 120.570 -0.002 0.000 3.419 53 I HA 0.157 4.316 4.170 -0.019 0.000 0.286 53 I C 2.781 178.911 176.117 0.023 0.000 1.268 53 I CA 0.231 61.533 61.300 0.004 0.000 1.414 53 I CB -0.088 37.917 38.000 0.009 0.000 1.074 53 I HN 0.220 nan 8.210 nan 0.000 0.457 54 A N 1.264 124.098 122.820 0.023 0.000 2.262 54 A HA -0.371 3.937 4.320 -0.019 0.000 0.280 54 A C 0.981 178.636 177.584 0.118 0.000 3.215 54 A CA 2.820 54.884 52.037 0.046 0.000 1.023 54 A CB -0.843 18.175 19.000 0.030 0.000 0.585 54 A HN 0.663 nan 8.150 nan 0.000 0.462 73 L N 1.919 123.139 121.223 -0.004 0.000 2.093 73 L HA -0.092 4.237 4.340 -0.019 0.000 0.208 73 L C 1.094 177.962 176.870 -0.004 0.000 1.085 73 L CA 2.351 57.183 54.840 -0.013 0.000 0.755 73 L CB -0.319 41.728 42.059 -0.020 0.000 0.904 73 L HN 0.843 nan 8.230 nan 0.000 0.435 74 D N -2.371 118.034 120.400 0.009 0.000 2.277 74 D HA -0.107 4.522 4.640 -0.019 0.000 0.208 74 D C 2.004 178.318 176.300 0.024 0.000 0.962 74 D CA 0.689 54.703 54.000 0.023 0.000 0.865 74 D CB -0.606 40.213 40.800 0.032 0.000 0.939 74 D HN 0.176 nan 8.370 nan 0.000 0.510 75 V N 0.462 120.384 119.914 0.014 0.000 2.379 75 V HA -0.136 3.973 4.120 -0.019 0.000 0.245 75 V C 2.348 178.449 176.094 0.012 0.000 1.044 75 V CA 1.142 63.450 62.300 0.013 0.000 1.036 75 V CB -0.465 31.361 31.823 0.007 0.000 0.664 75 V HN 0.195 nan 8.190 nan 0.000 0.453 76 L N 0.028 121.252 121.223 0.003 0.000 2.056 76 L HA -0.093 4.235 4.340 -0.019 0.000 0.207 76 L C 2.466 179.333 176.870 -0.004 0.000 1.078 76 L CA 2.104 56.941 54.840 -0.006 0.000 0.749 76 L CB -0.648 41.401 42.059 -0.016 0.000 0.901 76 L HN 0.251 nan 8.230 nan 0.000 0.433 77 S N -0.019 115.681 115.700 0.001 0.000 2.368 77 S HA -0.197 4.262 4.470 -0.019 0.000 0.225 77 S C 1.814 176.439 174.600 0.042 0.000 1.030 77 S CA 1.461 59.667 58.200 0.010 0.000 0.999 77 S CB -0.651 62.563 63.200 0.024 0.000 0.844 77 S HN 0.612 nan 8.310 nan 0.000 0.459 78 N N 1.625 120.369 118.700 0.073 0.000 2.069 78 N HA -0.135 4.594 4.740 -0.019 0.000 0.191 78 N C 1.133 176.699 175.510 0.092 0.000 1.031 78 N CA 1.663 54.795 53.050 0.136 0.000 0.852 78 N CB -0.329 38.222 38.487 0.108 0.000 1.018 78 N HN 0.192 nan 8.380 nan 0.000 0.423 79 D N -0.065 120.360 120.400 0.041 0.000 2.117 79 D HA -0.098 4.530 4.640 -0.019 0.000 0.197 79 D C 2.060 178.351 176.300 -0.015 0.000 0.987 79 D CA 0.640 54.650 54.000 0.015 0.000 0.829 79 D CB -0.341 40.462 40.800 0.004 0.000 0.961 79 D HN 0.316 nan 8.370 nan 0.000 0.460 80 L N 0.231 121.437 121.223 -0.027 0.000 1.989 80 L HA -0.168 4.160 4.340 -0.019 0.000 0.211 80 L C 2.579 179.389 176.870 -0.101 0.000 1.071 80 L CA 0.795 55.602 54.840 -0.055 0.000 0.749 80 L CB -0.498 41.530 42.059 -0.052 0.000 0.890 80 L HN -0.053 nan 8.230 nan 0.000 0.431 81 V N -0.018 119.808 119.914 -0.146 0.000 2.307 81 V HA -0.285 3.824 4.120 -0.019 0.000 0.245 81 V C 2.330 178.248 176.094 -0.294 0.000 1.045 81 V CA 1.827 63.925 62.300 -0.337 0.000 1.024 81 V CB -0.327 31.109 31.823 -0.645 0.000 0.651 81 V HN 0.300 nan 8.190 nan 0.000 0.449 82 I N 0.405 120.900 120.570 -0.124 0.000 2.151 82 I HA -0.276 3.883 4.170 -0.019 0.000 0.243 82 I C 2.466 178.552 176.117 -0.051 0.000 1.080 82 I CA 1.640 62.934 61.300 -0.010 0.000 1.339 82 I CB -0.506 37.547 38.000 0.088 0.000 1.039 82 I HN 0.371 nan 8.210 nan 0.000 0.409 83 N N 0.526 119.191 118.700 -0.059 0.000 2.058 83 N HA -0.148 4.580 4.740 -0.019 0.000 0.191 83 N C 1.970 177.426 175.510 -0.090 0.000 1.037 83 N CA 1.971 54.981 53.050 -0.067 0.000 0.848 83 N CB -0.597 37.858 38.487 -0.054 0.000 1.021 83 N HN 0.406 nan 8.380 nan 0.000 0.422 84 V N -0.529 119.324 119.914 -0.102 0.000 2.427 84 V HA -0.096 4.012 4.120 -0.019 0.000 0.248 84 V C 2.250 178.272 176.094 -0.119 0.000 1.051 84 V CA 1.253 63.489 62.300 -0.106 0.000 1.048 84 V CB -0.945 30.811 31.823 -0.111 0.000 0.666 84 V HN 0.117 nan 8.190 nan 0.000 0.456 85 L N -0.322 120.817 121.223 -0.139 0.000 2.056 85 L HA -0.115 4.214 4.340 -0.019 0.000 0.207 85 L C 2.924 179.742 176.870 -0.088 0.000 1.078 85 L CA 2.091 56.862 54.840 -0.115 0.000 0.749 85 L CB -0.658 41.331 42.059 -0.116 0.000 0.901 85 L HN 0.264 nan 8.230 nan 0.000 0.433 86 K N 0.040 120.386 120.400 -0.091 0.000 2.063 86 K HA -0.172 4.137 4.320 -0.019 0.000 0.208 86 K C 2.198 178.665 176.600 -0.221 0.000 1.048 86 K CA 1.847 58.065 56.287 -0.116 0.000 0.928 86 K CB -0.239 32.199 32.500 -0.103 0.000 0.713 86 K HN 0.356 nan 8.250 nan 0.000 0.442 87 S N 0.402 115.973 115.700 -0.215 0.000 2.607 87 S HA -0.057 4.402 4.470 -0.019 0.000 0.224 87 S C 1.744 176.184 174.600 -0.267 0.000 0.969 87 S CA 0.996 59.011 58.200 -0.307 0.000 0.927 87 S CB -0.150 62.943 63.200 -0.178 0.000 0.772 87 S HN 0.270 nan 8.310 nan 0.000 0.533 88 S N 0.564 116.185 115.700 -0.131 0.000 2.522 88 S HA 0.120 4.579 4.470 -0.019 0.000 0.227 88 S C 0.680 175.405 174.600 0.207 0.000 0.986 88 S CA 0.081 58.299 58.200 0.030 0.000 0.929 88 S CB -1.234 61.971 63.200 0.008 0.000 0.769 88 S HN 0.567 nan 8.310 nan 0.000 0.529 89 F N -0.328 119.627 119.950 0.008 0.000 3.034 89 F HA -0.285 4.230 4.527 -0.020 0.000 0.286 89 F C 1.339 177.158 175.800 0.033 0.000 0.804 89 F CA 0.399 58.408 58.000 0.015 0.000 1.161 89 F CB -1.771 37.235 39.000 0.010 0.000 1.317 89 F HN 0.431 nan 8.300 nan 0.000 0.453 90 A N -1.031 121.895 122.820 0.177 0.000 2.431 90 A HA 0.469 4.778 4.320 -0.019 0.000 0.239 90 A C 0.968 178.668 177.584 0.193 0.000 1.230 90 A CA 0.861 53.020 52.037 0.202 0.000 0.928 90 A CB 0.230 19.360 19.000 0.216 0.000 1.006 90 A HN 0.417 nan 8.150 nan 0.000 0.520 91 T N -4.069 110.558 114.554 0.122 0.000 2.906 91 T HA 0.450 4.788 4.350 -0.019 0.000 0.295 91 T C 0.496 175.237 174.700 0.069 0.000 1.061 91 T CA -0.011 62.158 62.100 0.116 0.000 1.000 91 T CB 1.386 70.317 68.868 0.105 0.000 1.103 91 T HN 0.580 nan 8.240 nan 0.000 0.486 92 C N 0.674 120.014 119.300 0.067 0.000 3.294 92 C HA 0.651 5.100 4.460 -0.019 0.000 0.441 92 C C 0.093 175.112 174.990 0.048 0.000 1.364 92 C CA -0.402 58.642 59.018 0.043 0.000 2.059 92 C CB -0.648 27.108 27.740 0.026 0.000 2.925 92 C HN 0.675 nan 8.230 nan 0.000 0.633 93 V N 2.591 122.547 119.914 0.070 0.000 2.569 93 V HA 0.513 4.621 4.120 -0.019 0.000 0.301 93 V C -0.894 175.263 176.094 0.104 0.000 1.044 93 V CA -0.144 62.197 62.300 0.068 0.000 0.874 93 V CB 1.757 33.609 31.823 0.049 0.000 1.002 93 V HN 0.372 nan 8.190 nan 0.000 0.424 94 L N 5.165 126.448 121.223 0.099 0.000 2.333 94 L HA 0.715 5.044 4.340 -0.019 0.000 0.280 94 L C -0.782 176.108 176.870 0.033 0.000 1.004 94 L CA -0.869 54.058 54.840 0.146 0.000 0.820 94 L CB 2.092 44.283 42.059 0.219 0.000 1.247 94 L HN 0.332 nan 8.230 nan 0.000 0.416 95 V N 1.753 121.642 119.914 -0.041 0.000 2.409 95 V HA 0.426 4.534 4.120 -0.019 0.000 0.291 95 V C 0.152 175.886 176.094 -0.600 0.000 1.020 95 V CA -0.344 61.845 62.300 -0.186 0.000 0.848 95 V CB 1.913 33.694 31.823 -0.069 0.000 0.990 95 V HN 0.833 nan 8.190 nan 0.000 0.430 96 T N 1.927 116.050 114.554 -0.718 0.000 2.888 96 T HA 0.299 4.637 4.350 -0.019 0.000 0.284 96 T C 0.949 175.204 174.700 -0.742 0.000 1.017 96 T CA -0.345 61.104 62.100 -1.084 0.000 1.022 96 T CB 1.774 70.079 68.868 -0.938 0.000 1.013 96 T HN 0.857 nan 8.240 nan 0.000 0.465 97 E N 1.557 121.129 120.200 -1.047 0.000 2.171 97 E HA -0.172 4.166 4.350 -0.019 0.000 0.197 97 E C 1.041 177.479 176.600 -0.270 0.000 0.997 97 E CA 1.338 57.321 56.400 -0.695 0.000 0.810 97 E CB 0.163 29.588 29.700 -0.458 0.000 0.738 97 E HN 0.642 nan 8.360 nan 0.000 0.467 98 E N 0.659 120.726 120.200 -0.222 0.000 2.489 98 E HA 0.027 4.366 4.350 -0.019 0.000 0.193 98 E C -0.386 176.157 176.600 -0.095 0.000 1.057 98 E CA 0.349 56.678 56.400 -0.118 0.000 0.866 98 E CB 0.232 29.900 29.700 -0.053 0.000 0.916 98 E HN 0.287 nan 8.360 nan 0.000 0.500 99 D N 0.351 120.695 120.400 -0.093 0.000 2.505 99 D HA 0.133 4.761 4.640 -0.019 0.000 0.249 99 D C 0.721 177.041 176.300 0.034 0.000 1.082 99 D CA -0.423 53.556 54.000 -0.035 0.000 0.839 99 D CB 2.150 42.933 40.800 -0.028 0.000 1.317 99 D HN -0.271 nan 8.370 nan 0.000 0.497 100 K N 1.262 121.670 120.400 0.013 0.000 2.015 100 K HA -0.158 4.151 4.320 -0.019 0.000 0.216 100 K C 0.377 177.068 176.600 0.151 0.000 1.052 100 K CA 1.535 57.853 56.287 0.051 0.000 0.937 100 K CB -0.020 32.492 32.500 0.020 0.000 0.719 100 K HN 0.397 nan 8.250 nan 0.000 0.446 101 N N -1.371 117.377 118.700 0.080 0.000 2.483 101 N HA 0.475 5.203 4.740 -0.019 0.000 0.285 101 N C -1.374 174.154 175.510 0.030 0.000 1.210 101 N CA -0.411 52.673 53.050 0.058 0.000 0.931 101 N CB 1.494 40.000 38.487 0.031 0.000 1.220 101 N HN 0.189 nan 8.380 nan 0.000 0.542 102 A N 0.543 123.366 122.820 0.005 0.000 2.483 102 A HA 0.271 4.579 4.320 -0.019 0.000 0.238 102 A C -0.121 177.467 177.584 0.007 0.000 1.070 102 A CA 0.021 52.053 52.037 -0.008 0.000 0.770 102 A CB -0.271 18.723 19.000 -0.011 0.000 1.008 102 A HN 0.593 nan 8.150 nan 0.000 0.497 103 I N 2.544 123.124 120.570 0.017 0.000 2.331 103 I HA 0.165 4.324 4.170 -0.019 0.000 0.292 103 I C -0.645 175.490 176.117 0.029 0.000 0.998 103 I CA -0.594 60.722 61.300 0.027 0.000 1.267 103 I CB 1.142 39.168 38.000 0.044 0.000 1.386 103 I HN 0.362 nan 8.210 nan 0.000 0.476 104 I N 7.502 128.084 120.570 0.020 0.000 2.342 104 I HA 0.190 4.349 4.170 -0.019 0.000 0.291 104 I C 0.365 176.492 176.117 0.016 0.000 1.010 104 I CA -0.668 60.643 61.300 0.018 0.000 1.308 104 I CB 1.134 39.141 38.000 0.011 0.000 1.400 104 I HN 0.124 nan 8.210 nan 0.000 0.488 105 V N 6.549 126.474 119.914 0.018 0.000 2.649 105 V HA 0.119 4.228 4.120 -0.019 0.000 0.292 105 V C 0.393 176.487 176.094 0.001 0.000 1.055 105 V CA -0.816 61.487 62.300 0.006 0.000 1.023 105 V CB 0.816 32.642 31.823 0.005 0.000 0.992 105 V HN 0.680 nan 8.190 nan 0.000 0.480 106 E N 6.182 126.377 120.200 -0.009 0.000 2.481 106 E HA 0.004 4.342 4.350 -0.019 0.000 0.263 106 E C -1.768 174.833 176.600 0.002 0.000 0.992 106 E CA -0.782 55.614 56.400 -0.006 0.000 0.938 106 E CB -0.124 29.567 29.700 -0.015 0.000 0.933 106 E HN 0.392 nan 8.360 nan 0.000 0.453 107 P HA -0.217 nan 4.420 nan 0.000 0.216 107 P C 0.438 177.762 177.300 0.040 0.000 1.153 107 P CA 1.385 64.498 63.100 0.022 0.000 0.858 107 P CB 0.217 31.929 31.700 0.019 0.000 0.789 108 E N -0.216 120.009 120.200 0.042 0.000 2.118 108 E HA -0.166 4.173 4.350 -0.019 0.000 0.195 108 E C 1.634 178.306 176.600 0.121 0.000 0.992 108 E CA 1.294 57.742 56.400 0.079 0.000 0.804 108 E CB -0.679 29.061 29.700 0.067 0.000 0.741 108 E HN 0.298 nan 8.360 nan 0.000 0.458 109 K N 0.204 120.618 120.400 0.023 0.000 2.404 109 K HA 0.150 4.458 4.320 -0.019 0.000 0.194 109 K C -0.058 176.553 176.600 0.018 0.000 1.023 109 K CA -0.180 56.063 56.287 -0.074 0.000 1.094 109 K CB 0.381 32.736 32.500 -0.242 0.000 0.841 109 K HN 0.004 nan 8.250 nan 0.000 0.523 110 R N 0.352 120.886 120.500 0.055 0.000 2.590 110 R HA 0.201 4.530 4.340 -0.019 0.000 0.274 110 R C 0.542 176.894 176.300 0.086 0.000 1.061 110 R CA -0.050 56.083 56.100 0.055 0.000 1.081 110 R CB 0.793 31.114 30.300 0.035 0.000 0.984 110 R HN 0.078 nan 8.270 nan 0.000 0.448 111 G N 0.508 109.349 108.800 0.068 0.000 3.222 111 G HA2 0.238 4.187 3.960 -0.019 0.000 0.263 111 G HA3 0.238 4.187 3.960 -0.019 0.000 0.263 111 G C -0.259 174.625 174.900 -0.027 0.000 1.312 111 G CA -0.770 44.360 45.100 0.050 0.000 0.934 111 G HN 0.618 nan 8.290 nan 0.000 0.577 112 K N -1.328 118.980 120.400 -0.153 0.000 2.374 112 K HA 0.268 4.576 4.320 -0.019 0.000 0.196 112 K C -0.723 175.684 176.600 -0.322 0.000 1.023 112 K CA 0.006 56.129 56.287 -0.274 0.000 1.103 112 K CB 0.074 32.322 32.500 -0.419 0.000 0.848 112 K HN 0.273 nan 8.250 nan 0.000 0.528 113 Y N 0.983 121.315 120.300 0.053 0.000 2.352 113 Y HA 0.333 4.872 4.550 -0.018 0.000 0.326 113 Y C -0.035 175.916 175.900 0.086 0.000 1.166 113 Y CA -1.346 56.794 58.100 0.066 0.000 1.182 113 Y CB 1.734 40.222 38.460 0.046 0.000 1.216 113 Y HN -0.284 nan 8.280 nan 0.000 0.474 114 V N 4.112 124.202 119.914 0.292 0.000 2.398 114 V HA 0.476 4.585 4.120 -0.019 0.000 0.286 114 V C -0.614 175.660 176.094 0.300 0.000 1.026 114 V CA -0.876 61.576 62.300 0.252 0.000 0.868 114 V CB 1.267 33.235 31.823 0.241 0.000 0.982 114 V HN 0.493 nan 8.190 nan 0.000 0.443 115 V N 3.781 123.855 119.914 0.267 0.000 2.444 115 V HA 0.409 4.517 4.120 -0.019 0.000 0.294 115 V C -0.242 176.063 176.094 0.352 0.000 1.022 115 V CA -0.442 62.037 62.300 0.298 0.000 0.850 115 V CB 1.636 33.612 31.823 0.254 0.000 0.992 115 V HN 0.977 nan 8.190 nan 0.000 0.426 116 C N 6.350 125.863 119.300 0.354 0.000 2.351 116 C HA 0.895 5.343 4.460 -0.019 0.000 0.326 116 C C -0.266 174.942 174.990 0.363 0.000 1.272 116 C CA -0.839 58.349 59.018 0.283 0.000 1.650 116 C CB -0.207 27.719 27.740 0.311 0.000 2.257 116 C HN 0.857 nan 8.230 nan 0.000 0.505 117 F N 0.197 120.226 119.950 0.132 0.000 2.631 117 F HA 0.659 5.176 4.527 -0.017 0.000 0.308 117 F C -1.094 174.687 175.800 -0.032 0.000 1.097 117 F CA -1.105 56.972 58.000 0.128 0.000 0.952 117 F CB 1.065 40.144 39.000 0.132 0.000 1.307 117 F HN 0.337 nan 8.300 nan 0.000 0.450 118 D N 3.800 124.360 120.400 0.266 0.000 2.460 118 D HA 0.418 5.046 4.640 -0.019 0.000 0.232 118 D C -1.802 174.679 176.300 0.302 0.000 1.079 118 D CA -2.663 51.439 54.000 0.170 0.000 0.864 118 D CB 1.776 42.721 40.800 0.243 0.000 1.048 118 D HN 0.256 nan 8.370 nan 0.000 0.523 119 P HA -0.041 nan 4.420 nan 0.000 0.217 119 P C 0.172 177.604 177.300 0.220 0.000 1.150 119 P CA 0.342 63.630 63.100 0.312 0.000 0.832 119 P CB 0.757 32.630 31.700 0.289 0.000 0.787 120 L N 0.260 121.587 121.223 0.173 0.000 2.563 120 L HA 0.400 4.729 4.340 -0.019 0.000 0.259 120 L C -1.247 175.702 176.870 0.131 0.000 1.034 120 L CA -0.855 54.081 54.840 0.159 0.000 0.899 120 L CB 1.080 43.196 42.059 0.095 0.000 1.159 120 L HN -0.293 nan 8.230 nan 0.000 0.456 121 D N 3.192 123.677 120.400 0.143 0.000 2.304 121 D HA 0.568 5.196 4.640 -0.019 0.000 0.250 121 D C 1.133 177.479 176.300 0.078 0.000 1.107 121 D CA 1.066 55.127 54.000 0.101 0.000 0.885 121 D CB 1.257 42.105 40.800 0.080 0.000 1.192 121 D HN 0.841 nan 8.370 nan 0.000 0.436 122 G N 2.285 111.122 108.800 0.062 0.000 2.132 122 G HA2 -0.283 3.665 3.960 -0.019 0.000 0.234 122 G HA3 -0.283 3.665 3.960 -0.019 0.000 0.234 122 G C 1.009 175.940 174.900 0.052 0.000 0.989 122 G CA 0.275 45.404 45.100 0.047 0.000 0.676 122 G HN 0.492 nan 8.290 nan 0.000 0.522 123 S N 0.365 116.100 115.700 0.057 0.000 2.711 123 S HA 0.120 4.579 4.470 -0.019 0.000 0.237 123 S C 2.048 176.673 174.600 0.042 0.000 0.971 123 S CA 1.223 59.452 58.200 0.048 0.000 0.964 123 S CB -0.246 62.982 63.200 0.046 0.000 0.775 123 S HN 1.190 nan 8.310 nan 0.000 0.540 124 S N 0.439 116.167 115.700 0.048 0.000 2.557 124 S HA 0.269 4.727 4.470 -0.019 0.000 0.223 124 S C 0.716 175.342 174.600 0.044 0.000 0.969 124 S CA -0.516 57.713 58.200 0.048 0.000 0.927 124 S CB 0.129 63.368 63.200 0.064 0.000 0.806 124 S HN 0.411 nan 8.310 nan 0.000 0.489 125 N N 0.649 119.372 118.700 0.039 0.000 2.118 125 N HA 0.343 5.071 4.740 -0.019 0.000 0.226 125 N C 0.945 176.472 175.510 0.029 0.000 1.305 125 N CA 0.060 53.130 53.050 0.033 0.000 0.890 125 N CB 0.194 38.698 38.487 0.028 0.000 1.118 125 N HN 0.353 nan 8.380 nan 0.000 0.511 126 I N 1.084 121.672 120.570 0.029 0.000 2.226 126 I HA -0.187 3.971 4.170 -0.019 0.000 0.245 126 I C 1.579 177.706 176.117 0.018 0.000 1.100 126 I CA 1.166 62.480 61.300 0.023 0.000 1.374 126 I CB -0.153 37.857 38.000 0.016 0.000 1.057 126 I HN -0.126 nan 8.210 nan 0.000 0.413 127 D N 0.956 121.367 120.400 0.018 0.000 2.190 127 D HA -0.179 4.449 4.640 -0.019 0.000 0.200 127 D C 1.689 177.999 176.300 0.016 0.000 0.992 127 D CA 1.587 55.596 54.000 0.016 0.000 0.854 127 D CB -0.200 40.611 40.800 0.017 0.000 0.936 127 D HN 0.549 nan 8.370 nan 0.000 0.462 128 C N -0.037 119.275 119.300 0.019 0.000 2.470 128 C HA 0.525 4.973 4.460 -0.019 0.000 0.311 128 C C 1.033 176.034 174.990 0.018 0.000 1.387 128 C CA -0.851 58.178 59.018 0.019 0.000 1.783 128 C CB -1.687 26.065 27.740 0.021 0.000 2.416 128 C HN 0.297 nan 8.230 nan 0.000 0.558 129 L N 0.263 121.497 121.223 0.018 0.000 3.795 129 L HA -0.149 4.180 4.340 -0.019 0.000 0.489 129 L C -0.283 176.601 176.870 0.023 0.000 1.259 129 L CA 0.175 55.026 54.840 0.020 0.000 0.765 129 L CB -0.872 41.197 42.059 0.016 0.000 1.519 129 L HN 0.581 nan 8.230 nan 0.000 0.842 130 V N 0.382 120.312 119.914 0.026 0.000 2.540 130 V HA 0.292 4.400 4.120 -0.019 0.000 0.302 130 V C 0.685 176.798 176.094 0.031 0.000 1.035 130 V CA -0.383 61.930 62.300 0.023 0.000 0.873 130 V CB 2.128 33.961 31.823 0.015 0.000 0.992 130 V HN 0.339 nan 8.190 nan 0.000 0.428 131 S N 6.016 121.730 115.700 0.024 0.000 3.074 131 S HA 0.034 4.493 4.470 -0.019 0.000 0.359 131 S C -0.049 174.568 174.600 0.029 0.000 1.207 131 S CA 0.574 58.790 58.200 0.027 0.000 1.061 131 S CB -0.720 62.473 63.200 -0.011 0.000 0.769 131 S HN 0.532 nan 8.310 nan 0.000 0.512 132 I N 0.616 121.243 120.570 0.094 0.000 3.264 132 I HA 1.071 5.230 4.170 -0.019 0.000 0.309 132 I C 0.425 176.655 176.117 0.187 0.000 1.099 132 I CA -1.228 60.147 61.300 0.125 0.000 0.989 132 I CB 2.118 40.210 38.000 0.154 0.000 1.250 132 I HN 0.573 nan 8.210 nan 0.000 0.478 133 G N -0.072 108.853 108.800 0.207 0.000 2.523 133 G HA2 0.541 4.490 3.960 -0.019 0.000 0.291 133 G HA3 0.541 4.490 3.960 -0.019 0.000 0.291 133 G C -1.701 173.321 174.900 0.203 0.000 1.450 133 G CA -0.566 44.574 45.100 0.067 0.000 0.790 133 G HN 0.620 nan 8.290 nan 0.000 0.496 134 T N 0.977 115.631 114.554 0.166 0.000 2.794 134 T HA 0.626 4.964 4.350 -0.019 0.000 0.280 134 T C -0.022 174.832 174.700 0.258 0.000 0.987 134 T CA -0.096 62.161 62.100 0.261 0.000 0.993 134 T CB 0.877 69.928 68.868 0.306 0.000 0.939 134 T HN 0.410 nan 8.240 nan 0.000 0.449 135 I N 4.503 125.236 120.570 0.271 0.000 2.433 135 I HA 0.654 4.812 4.170 -0.019 0.000 0.292 135 I C -0.771 175.520 176.117 0.291 0.000 1.001 135 I CA -1.149 60.273 61.300 0.202 0.000 1.119 135 I CB 1.429 39.513 38.000 0.141 0.000 1.289 135 I HN 0.624 nan 8.210 nan 0.000 0.438 136 F N 2.920 122.960 119.950 0.149 0.000 2.613 136 F HA 0.951 5.466 4.527 -0.020 0.000 0.310 136 F C -0.409 175.428 175.800 0.062 0.000 1.085 136 F CA -0.933 57.151 58.000 0.140 0.000 0.945 136 F CB 1.668 40.714 39.000 0.077 0.000 1.298 136 F HN 0.423 nan 8.300 nan 0.000 0.455 137 G N 2.240 111.125 108.800 0.142 0.000 2.638 137 G HA2 0.695 4.643 3.960 -0.019 0.000 0.302 137 G HA3 0.695 4.643 3.960 -0.019 0.000 0.302 137 G C -2.020 172.868 174.900 -0.019 0.000 1.365 137 G CA -0.964 44.097 45.100 -0.065 0.000 0.987 137 G HN 0.787 nan 8.290 nan 0.000 0.495 138 I N 1.250 121.697 120.570 -0.205 0.000 2.436 138 I HA 0.386 4.544 4.170 -0.019 0.000 0.289 138 I C -1.031 174.881 176.117 -0.341 0.000 1.010 138 I CA -0.751 60.466 61.300 -0.138 0.000 1.098 138 I CB 1.819 39.752 38.000 -0.111 0.000 1.266 138 I HN 0.400 nan 8.210 nan 0.000 0.434 139 Y N 4.250 124.614 120.300 0.106 0.000 2.457 139 Y HA 0.517 5.056 4.550 -0.019 0.000 0.333 139 Y C 0.373 176.415 175.900 0.237 0.000 1.119 139 Y CA -0.771 57.401 58.100 0.119 0.000 1.143 139 Y CB 1.261 39.766 38.460 0.075 0.000 1.230 139 Y HN 0.413 nan 8.280 nan 0.000 0.469 140 R N 2.940 123.642 120.500 0.337 0.000 2.298 140 R HA 0.144 4.472 4.340 -0.019 0.000 0.310 140 R C -0.130 176.237 176.300 0.111 0.000 1.068 140 R CA -0.622 55.589 56.100 0.185 0.000 0.957 140 R CB 0.508 30.891 30.300 0.137 0.000 1.003 140 R HN 0.743 nan 8.270 nan 0.000 0.454 141 K N 3.986 124.401 120.400 0.025 0.000 2.484 141 K HA -0.148 4.160 4.320 -0.019 0.000 0.280 141 K C 0.196 176.801 176.600 0.008 0.000 1.013 141 K CA 0.332 56.630 56.287 0.018 0.000 1.029 141 K CB 0.509 33.002 32.500 -0.011 0.000 0.902 141 K HN 0.689 nan 8.250 nan 0.000 0.481 142 N N 1.507 120.212 118.700 0.009 0.000 2.025 142 N HA -0.170 4.559 4.740 -0.019 0.000 0.194 142 N C 0.473 175.981 175.510 -0.004 0.000 1.069 142 N CA 1.553 54.604 53.050 0.003 0.000 0.855 142 N CB 0.003 38.481 38.487 -0.014 0.000 1.054 142 N HN 0.775 nan 8.380 nan 0.000 0.427 143 S N -1.018 114.677 115.700 -0.009 0.000 2.423 143 S HA 0.083 4.541 4.470 -0.019 0.000 0.244 143 S C 1.018 175.612 174.600 -0.011 0.000 1.267 143 S CA 0.636 58.830 58.200 -0.010 0.000 0.988 143 S CB 0.306 63.499 63.200 -0.011 0.000 0.978 143 S HN 0.580 nan 8.310 nan 0.000 0.506 144 T N -3.087 111.461 114.554 -0.010 0.000 3.252 144 T HA 0.198 4.536 4.350 -0.019 0.000 0.295 144 T C -0.418 174.277 174.700 -0.008 0.000 0.897 144 T CA -0.050 62.044 62.100 -0.010 0.000 0.905 144 T CB -0.695 68.168 68.868 -0.009 0.000 1.202 144 T HN 0.591 nan 8.240 nan 0.000 0.592 145 D N 1.503 121.899 120.400 -0.008 0.000 2.346 145 D HA 0.169 4.798 4.640 -0.019 0.000 0.249 145 D C 0.322 176.619 176.300 -0.005 0.000 1.308 145 D CA -0.531 53.465 54.000 -0.006 0.000 0.987 145 D CB 0.273 41.069 40.800 -0.006 0.000 1.114 145 D HN 0.012 nan 8.370 nan 0.000 0.529 146 E N 0.646 120.844 120.200 -0.004 0.000 2.452 146 E HA 0.054 4.392 4.350 -0.019 0.000 0.261 146 E C -1.927 174.672 176.600 -0.003 0.000 0.987 146 E CA -1.010 55.389 56.400 -0.002 0.000 0.926 146 E CB 0.237 29.936 29.700 -0.001 0.000 0.934 146 E HN 0.331 nan 8.360 nan 0.000 0.452 147 P HA -0.019 nan 4.420 nan 0.000 0.268 147 P C -0.776 176.524 177.300 0.000 0.000 1.204 147 P CA 0.135 63.236 63.100 0.001 0.000 0.768 147 P CB 0.723 32.426 31.700 0.006 0.000 0.842 148 S N -0.094 115.604 115.700 -0.003 0.000 2.615 148 S HA 0.186 4.645 4.470 -0.019 0.000 0.269 148 S C 0.996 175.589 174.600 -0.012 0.000 1.161 148 S CA -0.717 57.480 58.200 -0.006 0.000 0.817 148 S CB 1.284 64.479 63.200 -0.008 0.000 1.131 148 S HN 0.426 nan 8.310 nan 0.000 0.467 149 E N 1.222 121.412 120.200 -0.015 0.000 2.233 149 E HA -0.264 4.074 4.350 -0.019 0.000 0.199 149 E C 1.797 178.371 176.600 -0.043 0.000 1.004 149 E CA 1.760 58.145 56.400 -0.026 0.000 0.819 149 E CB -0.071 29.615 29.700 -0.022 0.000 0.738 149 E HN 0.550 nan 8.360 nan 0.000 0.478 150 K N 0.920 121.297 120.400 -0.039 0.000 2.211 150 K HA -0.184 4.124 4.320 -0.019 0.000 0.203 150 K C 0.957 177.520 176.600 -0.063 0.000 1.050 150 K CA 1.669 57.926 56.287 -0.049 0.000 0.945 150 K CB -0.154 32.324 32.500 -0.036 0.000 0.732 150 K HN 0.196 nan 8.250 nan 0.000 0.451 151 D N 1.042 121.412 120.400 -0.051 0.000 2.264 151 D HA -0.063 4.565 4.640 -0.019 0.000 0.208 151 D C 1.432 177.670 176.300 -0.103 0.000 0.966 151 D CA 1.166 55.133 54.000 -0.055 0.000 0.864 151 D CB 0.209 40.997 40.800 -0.021 0.000 0.933 151 D HN 0.434 nan 8.370 nan 0.000 0.499 152 A N 0.206 122.960 122.820 -0.109 0.000 2.178 152 A HA 0.097 4.405 4.320 -0.019 0.000 0.211 152 A C 1.396 178.821 177.584 -0.264 0.000 1.157 152 A CA -0.099 51.834 52.037 -0.173 0.000 0.780 152 A CB -0.127 18.826 19.000 -0.077 0.000 0.828 152 A HN 0.133 nan 8.150 nan 0.000 0.476 153 L N 1.409 122.515 121.223 -0.195 0.000 2.480 153 L HA 0.178 4.507 4.340 -0.019 0.000 0.243 153 L C -0.072 176.675 176.870 -0.204 0.000 1.315 153 L CA 0.015 54.748 54.840 -0.178 0.000 1.231 153 L CB -0.394 41.599 42.059 -0.111 0.000 1.444 153 L HN 0.399 nan 8.230 nan 0.000 0.409 154 Q N 2.231 121.825 119.800 -0.344 0.000 2.345 154 Q HA 0.465 4.794 4.340 -0.019 0.000 0.268 154 Q C -2.320 173.563 176.000 -0.195 0.000 1.054 154 Q CA -2.059 53.557 55.803 -0.312 0.000 0.835 154 Q CB 2.585 30.989 28.738 -0.556 0.000 1.339 154 Q HN 0.108 nan 8.270 nan 0.000 0.447 155 P HA -0.048 nan 4.420 nan 0.000 0.271 155 P C 0.482 177.890 177.300 0.179 0.000 1.216 155 P CA 0.266 63.392 63.100 0.043 0.000 0.776 155 P CB 0.763 32.489 31.700 0.044 0.000 0.881 156 G N 3.267 112.189 108.800 0.204 0.000 2.550 156 G HA2 -0.325 3.623 3.960 -0.019 0.000 0.222 156 G HA3 -0.325 3.623 3.960 -0.019 0.000 0.222 156 G C 1.650 176.689 174.900 0.231 0.000 1.113 156 G CA 0.620 45.871 45.100 0.251 0.000 0.748 156 G HN 0.429 nan 8.290 nan 0.000 0.585 157 R N 0.903 121.518 120.500 0.191 0.000 2.159 157 R HA -0.043 4.286 4.340 -0.019 0.000 0.237 157 R C 1.576 177.989 176.300 0.188 0.000 1.131 157 R CA 1.235 57.441 56.100 0.175 0.000 0.982 157 R CB -0.359 30.010 30.300 0.114 0.000 0.868 157 R HN 0.316 nan 8.270 nan 0.000 0.453 158 N N -0.103 118.734 118.700 0.230 0.000 2.383 158 N HA 0.028 4.757 4.740 -0.019 0.000 0.192 158 N C -0.300 175.296 175.510 0.144 0.000 1.141 158 N CA 0.117 53.304 53.050 0.228 0.000 0.851 158 N CB 0.024 38.688 38.487 0.295 0.000 0.976 158 N HN 0.196 nan 8.380 nan 0.000 0.465 159 L N 0.495 121.685 121.223 -0.054 0.000 2.514 159 L HA -0.027 4.301 4.340 -0.019 0.000 0.280 159 L C 1.487 178.161 176.870 -0.326 0.000 1.223 159 L CA -0.177 54.353 54.840 -0.516 0.000 0.864 159 L CB 0.844 42.397 42.059 -0.843 0.000 1.118 159 L HN -0.085 nan 8.230 nan 0.000 0.494 160 V N 2.263 121.990 119.914 -0.312 0.000 2.992 160 V HA 0.248 4.357 4.120 -0.019 0.000 0.250 160 V C 0.660 176.627 176.094 -0.212 0.000 1.090 160 V CA 1.115 63.326 62.300 -0.148 0.000 1.101 160 V CB -0.068 31.722 31.823 -0.055 0.000 0.743 160 V HN 0.880 nan 8.190 nan 0.000 0.468 161 A N -1.069 121.515 122.820 -0.394 0.000 2.583 161 A HA 0.895 5.203 4.320 -0.019 0.000 0.292 161 A C -1.074 176.282 177.584 -0.381 0.000 1.045 161 A CA 0.146 52.005 52.037 -0.297 0.000 0.672 161 A CB 1.145 20.089 19.000 -0.094 0.000 1.283 161 A HN 0.973 nan 8.150 nan 0.000 0.419 162 A N -0.640 122.011 122.820 -0.281 0.000 2.566 162 A HA 1.082 5.391 4.320 -0.019 0.000 0.290 162 A C -0.025 177.266 177.584 -0.490 0.000 1.071 162 A CA 0.250 52.032 52.037 -0.426 0.000 0.658 162 A CB 0.674 19.437 19.000 -0.395 0.000 1.285 162 A HN 2.878 nan 8.150 nan 0.000 0.427 163 G N -1.429 106.751 108.800 -1.033 0.000 2.336 163 G HA2 0.694 4.643 3.960 -0.019 0.000 0.286 163 G HA3 0.694 4.643 3.960 -0.019 0.000 0.286 163 G C -1.540 172.918 174.900 -0.737 0.000 1.269 163 G CA 0.492 45.131 45.100 -0.769 0.000 0.873 163 G HN 2.322 nan 8.290 nan 0.000 0.494 164 Y N -2.357 117.774 120.300 -0.282 0.000 2.624 164 Y HA 0.861 5.398 4.550 -0.021 0.000 0.334 164 Y C -0.265 175.608 175.900 -0.046 0.000 1.155 164 Y CA -1.381 56.653 58.100 -0.111 0.000 1.046 164 Y CB 1.112 39.489 38.460 -0.138 0.000 1.316 164 Y HN 1.429 nan 8.280 nan 0.000 0.457 165 A N 2.177 125.053 122.820 0.093 0.000 2.317 165 A HA 0.751 5.060 4.320 -0.019 0.000 0.327 165 A C -1.845 175.534 177.584 -0.341 0.000 1.178 165 A CA -0.704 51.232 52.037 -0.169 0.000 0.817 165 A CB 1.280 20.132 19.000 -0.247 0.000 1.189 165 A HN 0.919 nan 8.150 nan 0.000 0.489 166 L N 2.695 123.709 121.223 -0.348 0.000 2.343 166 L HA 0.590 4.919 4.340 -0.019 0.000 0.278 166 L C -1.704 174.945 176.870 -0.368 0.000 0.996 166 L CA -0.359 54.275 54.840 -0.343 0.000 0.831 166 L CB 0.772 42.702 42.059 -0.214 0.000 1.232 166 L HN 0.568 nan 8.230 nan 0.000 0.413 167 Y N 5.062 125.381 120.300 0.032 0.000 2.600 167 Y HA 0.683 5.219 4.550 -0.024 0.000 0.351 167 Y C 0.954 176.858 175.900 0.007 0.000 1.042 167 Y CA -0.010 58.107 58.100 0.028 0.000 1.333 167 Y CB 0.485 38.965 38.460 0.033 0.000 1.172 167 Y HN 0.714 nan 8.280 nan 0.000 0.517 168 G N 0.243 109.101 108.800 0.097 0.000 3.247 168 G HA2 0.276 4.225 3.960 -0.019 0.000 0.226 168 G HA3 0.276 4.225 3.960 -0.019 0.000 0.226 168 G C 0.662 175.594 174.900 0.053 0.000 1.220 168 G CA -0.254 44.879 45.100 0.054 0.000 0.875 168 G HN 0.414 nan 8.290 nan 0.000 0.606 169 S N -0.864 114.858 115.700 0.036 0.000 2.400 169 S HA 0.270 4.729 4.470 -0.019 0.000 0.232 169 S C 1.108 175.728 174.600 0.033 0.000 1.025 169 S CA 1.412 59.631 58.200 0.033 0.000 0.993 169 S CB -0.327 62.891 63.200 0.029 0.000 0.808 169 S HN 1.432 nan 8.310 nan 0.000 0.478 170 A N 0.380 123.219 122.820 0.032 0.000 2.386 170 A HA 0.706 5.015 4.320 -0.019 0.000 0.308 170 A C -0.283 177.328 177.584 0.044 0.000 1.128 170 A CA -0.657 51.400 52.037 0.033 0.000 0.789 170 A CB 1.258 20.276 19.000 0.030 0.000 1.325 170 A HN 0.199 nan 8.150 nan 0.000 0.437 171 T N 2.617 117.207 114.554 0.061 0.000 2.767 171 T HA 0.481 4.819 4.350 -0.019 0.000 0.288 171 T C -0.256 174.526 174.700 0.137 0.000 0.963 171 T CA 0.017 62.181 62.100 0.106 0.000 1.019 171 T CB 0.266 69.245 68.868 0.185 0.000 0.923 171 T HN 0.526 nan 8.240 nan 0.000 0.468 172 M N 3.737 123.374 119.600 0.061 0.000 2.528 172 M HA 0.559 5.027 4.480 -0.019 0.000 0.321 172 M C -1.348 174.960 176.300 0.012 0.000 1.153 172 M CA -0.979 54.358 55.300 0.061 0.000 0.951 172 M CB 1.997 34.528 32.600 -0.115 0.000 1.705 172 M HN 0.527 nan 8.290 nan 0.000 0.451 173 L N 4.242 125.466 121.223 0.002 0.000 2.343 173 L HA 0.555 4.883 4.340 -0.019 0.000 0.278 173 L C -1.560 175.227 176.870 -0.138 0.000 0.996 173 L CA -0.489 54.218 54.840 -0.222 0.000 0.831 173 L CB 1.606 43.262 42.059 -0.673 0.000 1.232 173 L HN 0.424 nan 8.230 nan 0.000 0.413 174 V N 6.009 125.718 119.914 -0.342 0.000 2.370 174 V HA 0.451 4.559 4.120 -0.019 0.000 0.279 174 V C -0.453 175.477 176.094 -0.274 0.000 1.029 174 V CA -0.456 61.619 62.300 -0.375 0.000 0.870 174 V CB 1.513 32.863 31.823 -0.788 0.000 0.984 174 V HN 0.609 nan 8.190 nan 0.000 0.451 175 L N 5.780 126.966 121.223 -0.062 0.000 2.381 175 L HA 0.941 5.270 4.340 -0.019 0.000 0.274 175 L C -0.181 176.732 176.870 0.072 0.000 0.988 175 L CA -0.221 54.636 54.840 0.028 0.000 0.824 175 L CB 1.583 43.697 42.059 0.090 0.000 1.263 175 L HN 0.664 nan 8.230 nan 0.000 0.410 176 A N 5.575 128.453 122.820 0.097 0.000 2.350 176 A HA 0.966 5.274 4.320 -0.019 0.000 0.324 176 A C -0.682 177.093 177.584 0.319 0.000 1.118 176 A CA -0.454 51.697 52.037 0.191 0.000 0.783 176 A CB 1.311 20.452 19.000 0.234 0.000 1.236 176 A HN 0.875 nan 8.150 nan 0.000 0.457 177 M N 0.645 120.427 119.600 0.304 0.000 3.557 177 M HA 0.435 4.904 4.480 -0.019 0.000 0.301 177 M C 0.736 177.178 176.300 0.236 0.000 1.451 177 M CA -0.269 55.213 55.300 0.304 0.000 0.816 177 M CB -0.025 32.678 32.600 0.173 0.000 1.848 177 M HN 0.431 nan 8.290 nan 0.000 0.456 178 V N -0.623 119.401 119.914 0.182 0.000 2.392 178 V HA -0.156 3.952 4.120 -0.019 0.000 0.249 178 V C 1.207 177.339 176.094 0.064 0.000 1.059 178 V CA 2.132 64.498 62.300 0.111 0.000 1.051 178 V CB -1.475 30.397 31.823 0.081 0.000 0.658 178 V HN 0.877 nan 8.190 nan 0.000 0.455 179 N N 1.318 120.064 118.700 0.076 0.000 2.398 179 N HA 0.379 5.108 4.740 -0.019 0.000 0.188 179 N C 0.849 176.399 175.510 0.065 0.000 1.122 179 N CA 1.082 54.169 53.050 0.062 0.000 0.866 179 N CB 0.868 39.394 38.487 0.065 0.000 0.970 179 N HN 0.789 nan 8.380 nan 0.000 0.462 180 G N -0.850 107.988 108.800 0.062 0.000 2.331 180 G HA2 -0.044 3.904 3.960 -0.019 0.000 0.402 180 G HA3 -0.044 3.904 3.960 -0.019 0.000 0.402 180 G C -1.650 173.290 174.900 0.067 0.000 1.275 180 G CA -0.833 44.291 45.100 0.041 0.000 1.003 180 G HN -0.042 nan 8.290 nan 0.000 0.500 181 V N 0.784 120.715 119.914 0.028 0.000 2.483 181 V HA 0.674 4.782 4.120 -0.019 0.000 0.295 181 V C 0.012 176.091 176.094 -0.026 0.000 1.035 181 V CA -0.779 61.529 62.300 0.013 0.000 0.896 181 V CB 1.633 33.446 31.823 -0.016 0.000 0.986 181 V HN 0.726 nan 8.190 nan 0.000 0.447 182 N N 1.959 120.623 118.700 -0.059 0.000 2.258 182 N HA 0.611 5.339 4.740 -0.019 0.000 0.299 182 N C -1.284 174.071 175.510 -0.258 0.000 1.047 182 N CA -0.425 52.486 53.050 -0.231 0.000 0.814 182 N CB 1.791 40.030 38.487 -0.413 0.000 1.413 182 N HN 0.637 nan 8.380 nan 0.000 0.478 183 C N 1.971 121.041 119.300 -0.383 0.000 2.329 183 C HA 0.597 5.045 4.460 -0.019 0.000 0.329 183 C C -0.873 173.844 174.990 -0.455 0.000 1.275 183 C CA -0.776 58.088 59.018 -0.258 0.000 1.726 183 C CB -1.238 26.440 27.740 -0.103 0.000 2.291 183 C HN 0.574 nan 8.230 nan 0.000 0.514 184 F N 2.609 122.506 119.950 -0.089 0.000 2.540 184 F HA 0.627 5.140 4.527 -0.023 0.000 0.317 184 F C 0.115 176.002 175.800 0.144 0.000 1.104 184 F CA -0.876 57.128 58.000 0.005 0.000 0.913 184 F CB 1.327 40.328 39.000 0.001 0.000 1.170 184 F HN 0.442 nan 8.300 nan 0.000 0.450 185 M N 4.139 123.916 119.600 0.296 0.000 2.294 185 M HA 0.518 4.987 4.480 -0.019 0.000 0.335 185 M C -1.383 174.996 176.300 0.133 0.000 1.079 185 M CA -1.229 54.199 55.300 0.213 0.000 0.982 185 M CB 1.367 34.022 32.600 0.091 0.000 1.651 185 M HN 0.631 nan 8.290 nan 0.000 0.437 186 L N 5.200 126.391 121.223 -0.053 0.000 2.500 186 L HA 0.189 4.517 4.340 -0.019 0.000 0.272 186 L C -0.625 176.118 176.870 -0.212 0.000 1.149 186 L CA 0.657 55.230 54.840 -0.445 0.000 0.897 186 L CB 0.130 41.824 42.059 -0.609 0.000 1.178 186 L HN 0.597 nan 8.230 nan 0.000 0.473 187 D N 7.588 127.877 120.400 -0.184 0.000 2.365 187 D HA 0.245 4.874 4.640 -0.019 0.000 0.237 187 D C -1.852 174.376 176.300 -0.120 0.000 1.190 187 D CA -2.106 51.834 54.000 -0.101 0.000 0.867 187 D CB 1.575 42.342 40.800 -0.055 0.000 1.050 187 D HN 0.381 nan 8.370 nan 0.000 0.491 188 P HA -0.008 nan 4.420 nan 0.000 0.226 188 P C 0.973 178.238 177.300 -0.057 0.000 1.153 188 P CA 0.484 63.535 63.100 -0.081 0.000 0.777 188 P CB 0.207 31.874 31.700 -0.056 0.000 0.794 189 A N 0.434 123.227 122.820 -0.046 0.000 2.019 189 A HA -0.090 4.218 4.320 -0.019 0.000 0.219 189 A C 1.919 179.484 177.584 -0.032 0.000 1.164 189 A CA 1.617 53.634 52.037 -0.032 0.000 0.644 189 A CB -1.144 17.843 19.000 -0.023 0.000 0.805 189 A HN 0.399 nan 8.150 nan 0.000 0.449 190 I N -6.450 114.095 120.570 -0.041 0.000 4.442 190 I HA 0.473 4.632 4.170 -0.019 0.000 0.331 190 I C 0.951 177.039 176.117 -0.048 0.000 1.364 190 I CA 0.264 61.544 61.300 -0.035 0.000 1.207 190 I CB -0.027 37.959 38.000 -0.023 0.000 1.298 190 I HN 0.297 nan 8.210 nan 0.000 0.463 191 G N 2.177 110.929 108.800 -0.079 0.000 2.338 191 G HA2 -0.205 3.743 3.960 -0.019 0.000 0.296 191 G HA3 -0.205 3.743 3.960 -0.019 0.000 0.296 191 G C -0.348 174.487 174.900 -0.107 0.000 1.040 191 G CA 0.358 45.395 45.100 -0.105 0.000 1.004 191 G HN 0.542 nan 8.290 nan 0.000 0.509 192 E N -1.253 118.869 120.200 -0.131 0.000 2.317 192 E HA 0.608 4.947 4.350 -0.019 0.000 0.270 192 E C -0.594 175.926 176.600 -0.133 0.000 0.885 192 E CA -0.875 55.486 56.400 -0.065 0.000 0.760 192 E CB 1.281 30.984 29.700 0.004 0.000 1.227 192 E HN 0.084 nan 8.360 nan 0.000 0.434 193 F N 1.956 121.918 119.950 0.020 0.000 2.410 193 F HA 0.333 4.863 4.527 0.005 0.000 0.349 193 F C 0.446 176.342 175.800 0.160 0.000 1.117 193 F CA -0.610 57.430 58.000 0.066 0.000 1.104 193 F CB 0.809 39.810 39.000 0.002 0.000 1.122 193 F HN 0.143 nan 8.300 nan 0.000 0.483 194 I N 4.820 125.587 120.570 0.328 0.000 2.377 194 I HA 0.193 4.351 4.170 -0.019 0.000 0.293 194 I C -0.345 175.889 176.117 0.195 0.000 0.987 194 I CA -1.070 60.376 61.300 0.243 0.000 1.185 194 I CB 1.419 39.483 38.000 0.106 0.000 1.341 194 I HN 0.358 nan 8.210 nan 0.000 0.455 195 L N 8.364 129.632 121.223 0.075 0.000 2.500 195 L HA 0.107 4.435 4.340 -0.019 0.000 0.272 195 L C 0.785 177.493 176.870 -0.270 0.000 1.149 195 L CA 0.567 55.145 54.840 -0.436 0.000 0.897 195 L CB 0.511 42.335 42.059 -0.392 0.000 1.178 195 L HN 0.521 nan 8.230 nan 0.000 0.473 196 V N 0.037 119.771 119.914 -0.300 0.000 3.604 196 V HA 0.480 4.588 4.120 -0.019 0.000 0.277 196 V C 0.023 176.022 176.094 -0.158 0.000 1.399 196 V CA 0.193 62.403 62.300 -0.151 0.000 1.034 196 V CB 0.298 32.080 31.823 -0.068 0.000 0.824 196 V HN 0.769 nan 8.190 nan 0.000 0.439 197 D N 0.810 121.065 120.400 -0.242 0.000 2.613 197 D HA 0.346 4.975 4.640 -0.019 0.000 0.230 197 D C -0.794 175.367 176.300 -0.232 0.000 1.365 197 D CA -0.194 53.700 54.000 -0.177 0.000 0.976 197 D CB 2.213 42.943 40.800 -0.116 0.000 1.415 197 D HN 0.291 nan 8.370 nan 0.000 0.589 198 R N 2.392 122.792 120.500 -0.166 0.000 2.428 198 R HA 0.315 4.643 4.340 -0.019 0.000 0.294 198 R C -0.256 176.003 176.300 -0.069 0.000 1.000 198 R CA -0.255 55.766 56.100 -0.133 0.000 0.960 198 R CB 0.647 30.913 30.300 -0.056 0.000 1.076 198 R HN 0.381 nan 8.270 nan 0.000 0.475 199 D N 1.950 122.327 120.400 -0.038 0.000 2.697 199 D HA -0.141 4.487 4.640 -0.019 0.000 0.238 199 D C -0.659 175.625 176.300 -0.026 0.000 1.152 199 D CA 0.620 54.613 54.000 -0.011 0.000 0.666 199 D CB -0.483 40.320 40.800 0.004 0.000 1.037 199 D HN 0.193 nan 8.370 nan 0.000 0.423 200 V N 1.149 121.038 119.914 -0.043 0.000 2.673 200 V HA 0.021 4.129 4.120 -0.019 0.000 0.303 200 V C 0.941 177.019 176.094 -0.027 0.000 1.046 200 V CA 0.574 62.850 62.300 -0.041 0.000 1.126 200 V CB 1.257 33.050 31.823 -0.051 0.000 0.934 200 V HN 0.052 nan 8.190 nan 0.000 0.487 201 K N 4.050 124.437 120.400 -0.021 0.000 2.427 201 K HA 0.551 4.859 4.320 -0.019 0.000 0.252 201 K C -0.550 176.045 176.600 -0.009 0.000 0.931 201 K CA -0.756 55.522 56.287 -0.015 0.000 0.793 201 K CB 2.915 35.409 32.500 -0.011 0.000 1.211 201 K HN 0.634 nan 8.250 nan 0.000 0.426 202 I N 1.999 122.567 120.570 -0.003 0.000 2.764 202 I HA 0.098 4.256 4.170 -0.019 0.000 0.294 202 I C 0.559 176.685 176.117 0.015 0.000 1.045 202 I CA -0.312 60.993 61.300 0.008 0.000 1.340 202 I CB 0.733 38.743 38.000 0.017 0.000 1.436 202 I HN 0.492 nan 8.210 nan 0.000 0.567 203 K N 6.057 126.471 120.400 0.023 0.000 2.355 203 K HA 0.150 4.458 4.320 -0.019 0.000 0.270 203 K C 0.202 176.821 176.600 0.031 0.000 1.003 203 K CA -0.604 55.696 56.287 0.022 0.000 0.957 203 K CB 0.637 33.146 32.500 0.016 0.000 0.939 203 K HN 0.445 nan 8.250 nan 0.000 0.482 204 K N 1.123 121.540 120.400 0.028 0.000 2.211 204 K HA -0.081 4.227 4.320 -0.019 0.000 0.203 204 K C 0.270 176.903 176.600 0.055 0.000 1.050 204 K CA 1.280 57.588 56.287 0.036 0.000 0.945 204 K CB -0.069 32.448 32.500 0.028 0.000 0.732 204 K HN 0.605 nan 8.250 nan 0.000 0.451 205 K N 0.088 120.521 120.400 0.054 0.000 2.482 205 K HA 0.355 4.663 4.320 -0.019 0.000 0.251 205 K C -0.536 176.095 176.600 0.051 0.000 0.936 205 K CA -0.390 55.943 56.287 0.078 0.000 0.791 205 K CB 2.039 34.582 32.500 0.073 0.000 1.213 205 K HN 0.067 nan 8.250 nan 0.000 0.428 206 G N -0.022 108.823 108.800 0.075 0.000 2.938 206 G HA2 0.379 4.328 3.960 -0.019 0.000 0.258 206 G HA3 0.379 4.328 3.960 -0.019 0.000 0.258 206 G C -0.185 174.550 174.900 -0.275 0.000 1.356 206 G CA -0.481 44.611 45.100 -0.013 0.000 1.052 206 G HN 0.569 nan 8.290 nan 0.000 0.550 207 S N -1.522 113.905 115.700 -0.455 0.000 3.101 207 S HA 0.414 4.872 4.470 -0.019 0.000 0.252 207 S C -0.198 174.066 174.600 -0.560 0.000 0.920 207 S CA -0.310 57.278 58.200 -1.020 0.000 1.158 207 S CB -0.320 62.572 63.200 -0.513 0.000 1.125 207 S HN 0.366 nan 8.310 nan 0.000 0.608 208 I N 2.821 123.325 120.570 -0.109 0.000 2.498 208 I HA 0.537 4.695 4.170 -0.019 0.000 0.290 208 I C -1.154 175.217 176.117 0.423 0.000 1.032 208 I CA -1.241 60.158 61.300 0.165 0.000 1.073 208 I CB 2.107 40.174 38.000 0.111 0.000 1.251 208 I HN 0.441 nan 8.210 nan 0.000 0.426 209 Y N 3.851 124.349 120.300 0.329 0.000 2.468 209 Y HA 0.784 5.323 4.550 -0.018 0.000 0.342 209 Y C -0.563 175.465 175.900 0.214 0.000 1.021 209 Y CA -1.338 56.931 58.100 0.281 0.000 1.079 209 Y CB 1.761 40.354 38.460 0.222 0.000 1.226 209 Y HN 0.387 nan 8.280 nan 0.000 0.460 210 S N 5.291 121.116 115.700 0.209 0.000 2.733 210 S HA 0.775 5.233 4.470 -0.019 0.000 0.294 210 S C -1.497 173.185 174.600 0.136 0.000 1.149 210 S CA -0.532 57.785 58.200 0.194 0.000 1.034 210 S CB 0.259 63.702 63.200 0.405 0.000 1.015 210 S HN 0.900 nan 8.310 nan 0.000 0.486 211 I N 3.737 124.278 120.570 -0.048 0.000 2.800 211 I HA 0.351 4.510 4.170 -0.019 0.000 0.294 211 I C -1.610 174.002 176.117 -0.843 0.000 1.538 211 I CA -0.664 60.398 61.300 -0.397 0.000 1.010 211 I CB 1.806 39.694 38.000 -0.187 0.000 1.381 211 I HN 0.633 nan 8.210 nan 0.000 0.462 212 N N 5.204 123.257 118.700 -1.079 0.000 2.415 212 N HA 0.127 4.856 4.740 -0.019 0.000 0.250 212 N C 0.404 175.800 175.510 -0.190 0.000 1.127 212 N CA 0.377 52.952 53.050 -0.791 0.000 0.945 212 N CB 0.686 38.869 38.487 -0.508 0.000 1.196 212 N HN 0.593 nan 8.380 nan 0.000 0.499 213 E N 1.797 121.920 120.200 -0.128 0.000 2.478 213 E HA -0.054 4.285 4.350 -0.019 0.000 0.198 213 E C 1.473 177.961 176.600 -0.186 0.000 1.046 213 E CA 0.299 56.703 56.400 0.007 0.000 0.870 213 E CB 0.123 29.856 29.700 0.055 0.000 0.818 213 E HN 0.768 nan 8.360 nan 0.000 0.527 214 G N 0.529 109.138 108.800 -0.319 0.000 2.462 214 G HA2 -0.246 3.702 3.960 -0.019 0.000 0.220 214 G HA3 -0.246 3.702 3.960 -0.019 0.000 0.220 214 G C 0.852 175.420 174.900 -0.553 0.000 1.121 214 G CA 0.610 45.446 45.100 -0.439 0.000 0.758 214 G HN 0.278 nan 8.290 nan 0.000 0.559 215 Y N 0.657 120.741 120.300 -0.359 0.000 2.461 215 Y HA 0.479 5.017 4.550 -0.020 0.000 0.277 215 Y C 2.545 177.783 175.900 -1.104 0.000 1.182 215 Y CA -0.674 57.090 58.100 -0.559 0.000 1.276 215 Y CB -0.305 37.921 38.460 -0.389 0.000 1.087 215 Y HN 0.222 nan 8.280 nan 0.000 0.519 216 A N 0.742 123.008 122.820 -0.923 0.000 1.940 216 A HA -0.346 3.963 4.320 -0.019 0.000 0.221 216 A C 2.338 179.635 177.584 -0.479 0.000 1.190 216 A CA 2.235 53.759 52.037 -0.854 0.000 0.647 216 A CB -0.535 18.302 19.000 -0.271 0.000 0.821 216 A HN 0.454 nan 8.150 nan 0.000 0.457 217 K N -0.706 119.515 120.400 -0.299 0.000 2.152 217 K HA -0.163 4.145 4.320 -0.019 0.000 0.206 217 K C 1.110 177.639 176.600 -0.118 0.000 1.048 217 K CA 1.550 57.747 56.287 -0.150 0.000 0.933 217 K CB -0.014 32.426 32.500 -0.100 0.000 0.721 217 K HN 0.505 nan 8.250 nan 0.000 0.447 218 E N -0.162 119.942 120.200 -0.161 0.000 2.474 218 E HA 0.011 4.350 4.350 -0.019 0.000 0.195 218 E C -0.190 176.441 176.600 0.053 0.000 1.039 218 E CA 0.028 56.398 56.400 -0.050 0.000 0.881 218 E CB 0.092 29.779 29.700 -0.022 0.000 0.970 218 E HN 0.081 nan 8.360 nan 0.000 0.486 219 F N 3.213 123.170 119.950 0.012 0.000 2.471 219 F HA 0.061 4.576 4.527 -0.020 0.000 0.353 219 F C 1.245 177.031 175.800 -0.024 0.000 1.113 219 F CA -1.795 56.199 58.000 -0.011 0.000 1.262 219 F CB 0.084 39.070 39.000 -0.024 0.000 1.146 219 F HN -0.085 nan 8.300 nan 0.000 0.578 220 D N 3.327 123.828 120.400 0.169 0.000 2.352 220 D HA 0.096 4.725 4.640 -0.019 0.000 0.238 220 D C -2.217 174.065 176.300 -0.030 0.000 1.286 220 D CA -1.192 52.839 54.000 0.052 0.000 0.923 220 D CB 0.067 40.890 40.800 0.037 0.000 1.146 220 D HN 0.188 nan 8.370 nan 0.000 0.471 221 P HA 0.029 nan 4.420 nan 0.000 0.225 221 P C 0.853 177.900 177.300 -0.421 0.000 1.156 221 P CA 1.496 64.522 63.100 -0.122 0.000 0.787 221 P CB 0.031 31.760 31.700 0.048 0.000 0.802 222 A N -0.636 121.791 122.820 -0.655 0.000 1.935 222 A HA -0.047 4.262 4.320 -0.019 0.000 0.214 222 A C 2.140 179.383 177.584 -0.568 0.000 1.178 222 A CA 0.852 52.326 52.037 -0.938 0.000 0.640 222 A CB -1.202 16.976 19.000 -1.369 0.000 0.825 222 A HN 0.033 nan 8.150 nan 0.000 0.447 223 I N -0.091 120.215 120.570 -0.441 0.000 2.252 223 I HA -0.178 3.980 4.170 -0.019 0.000 0.245 223 I C 2.468 178.484 176.117 -0.170 0.000 1.102 223 I CA 1.782 62.893 61.300 -0.314 0.000 1.385 223 I CB -1.109 36.644 38.000 -0.412 0.000 1.064 223 I HN 0.260 nan 8.210 nan 0.000 0.414 224 T N 0.293 114.794 114.554 -0.090 0.000 2.665 224 T HA -0.275 4.063 4.350 -0.019 0.000 0.268 224 T C 1.790 176.466 174.700 -0.041 0.000 1.035 224 T CA 1.906 64.010 62.100 0.007 0.000 1.151 224 T CB -0.305 68.585 68.868 0.037 0.000 0.862 224 T HN 0.437 nan 8.240 nan 0.000 0.438 225 E N -0.366 119.783 120.200 -0.086 0.000 2.110 225 E HA -0.179 4.160 4.350 -0.019 0.000 0.193 225 E C 2.025 178.584 176.600 -0.068 0.000 0.988 225 E CA 0.895 57.259 56.400 -0.059 0.000 0.804 225 E CB -0.247 29.436 29.700 -0.027 0.000 0.745 225 E HN 0.682 nan 8.360 nan 0.000 0.458 226 Y N 0.924 121.092 120.300 -0.219 0.000 2.200 226 Y HA -0.150 4.388 4.550 -0.020 0.000 0.290 226 Y C 1.922 177.650 175.900 -0.286 0.000 1.137 226 Y CA 1.684 59.643 58.100 -0.236 0.000 1.163 226 Y CB -0.061 38.248 38.460 -0.251 0.000 0.988 226 Y HN 0.027 nan 8.280 nan 0.000 0.518 227 I N 0.143 120.585 120.570 -0.214 0.000 2.163 227 I HA -0.341 3.817 4.170 -0.019 0.000 0.243 227 I C 2.481 178.403 176.117 -0.326 0.000 1.085 227 I CA 1.868 62.946 61.300 -0.369 0.000 1.347 227 I CB -0.475 37.427 38.000 -0.164 0.000 1.044 227 I HN 0.257 nan 8.210 nan 0.000 0.408 228 Q N 1.338 121.053 119.800 -0.143 0.000 2.124 228 Q HA -0.195 4.134 4.340 -0.019 0.000 0.202 228 Q C 2.184 178.147 176.000 -0.062 0.000 0.977 228 Q CA 1.692 57.487 55.803 -0.014 0.000 0.850 228 Q CB -0.116 28.622 28.738 0.001 0.000 0.901 228 Q HN 0.355 nan 8.270 nan 0.000 0.429 229 R N -0.292 120.087 120.500 -0.202 0.000 2.115 229 R HA -0.056 4.273 4.340 -0.019 0.000 0.230 229 R C 2.044 178.141 176.300 -0.338 0.000 1.111 229 R CA 1.145 57.110 56.100 -0.226 0.000 0.976 229 R CB -0.130 30.001 30.300 -0.281 0.000 0.870 229 R HN 0.104 nan 8.270 nan 0.000 0.445 230 K N 1.360 121.417 120.400 -0.573 0.000 2.097 230 K HA -0.106 4.202 4.320 -0.019 0.000 0.205 230 K C 1.799 178.211 176.600 -0.313 0.000 1.050 230 K CA 1.446 57.357 56.287 -0.628 0.000 0.938 230 K CB -0.011 31.903 32.500 -0.977 0.000 0.718 230 K HN 0.286 nan 8.250 nan 0.000 0.442 231 K N -0.661 119.574 120.400 -0.274 0.000 2.262 231 K HA 0.073 4.381 4.320 -0.019 0.000 0.200 231 K C 0.245 176.579 176.600 -0.442 0.000 1.049 231 K CA 0.494 56.600 56.287 -0.302 0.000 0.979 231 K CB 0.188 32.479 32.500 -0.347 0.000 0.773 231 K HN -0.039 nan 8.250 nan 0.000 0.474 232 F N 1.974 121.869 119.950 -0.092 0.000 2.550 232 F HA 0.315 4.830 4.527 -0.019 0.000 0.348 232 F C -2.547 173.210 175.800 -0.071 0.000 1.219 232 F CA -2.950 55.014 58.000 -0.060 0.000 1.203 232 F CB 0.765 39.734 39.000 -0.051 0.000 1.436 232 F HN -0.264 nan 8.300 nan 0.000 0.541 233 P HA 0.065 nan 4.420 nan 0.000 0.265 233 P C -1.935 175.391 177.300 0.044 0.000 1.193 233 P CA -0.892 62.217 63.100 0.014 0.000 0.765 233 P CB 0.539 32.246 31.700 0.011 0.000 0.823 234 P HA -0.194 nan 4.420 nan 0.000 0.219 234 P C 0.811 178.125 177.300 0.023 0.000 1.146 234 P CA 1.548 64.660 63.100 0.019 0.000 0.808 234 P CB 0.013 31.714 31.700 0.002 0.000 0.779 235 D N -3.169 117.244 120.400 0.022 0.000 2.423 235 D HA -0.018 4.611 4.640 -0.019 0.000 0.212 235 D C 0.232 176.545 176.300 0.022 0.000 1.060 235 D CA 0.319 54.331 54.000 0.020 0.000 0.872 235 D CB -0.621 40.190 40.800 0.017 0.000 1.012 235 D HN -0.058 nan 8.370 nan 0.000 0.503 236 N N 0.192 118.908 118.700 0.026 0.000 2.926 236 N HA -0.142 4.586 4.740 -0.019 0.000 0.249 236 N C -0.466 175.058 175.510 0.022 0.000 1.100 236 N CA 0.931 53.995 53.050 0.024 0.000 0.777 236 N CB -2.311 36.189 38.487 0.022 0.000 1.112 236 N HN 0.514 nan 8.380 nan 0.000 0.552 237 S N -0.922 114.794 115.700 0.027 0.000 2.585 237 S HA 0.757 5.216 4.470 -0.019 0.000 0.277 237 S C 0.637 175.259 174.600 0.038 0.000 1.241 237 S CA -0.074 58.147 58.200 0.035 0.000 1.041 237 S CB 2.209 65.437 63.200 0.047 0.000 0.987 237 S HN 0.497 nan 8.310 nan 0.000 0.512 238 A N 3.549 126.391 122.820 0.037 0.000 2.477 238 A HA 0.529 4.837 4.320 -0.019 0.000 0.246 238 A C -2.273 175.355 177.584 0.073 0.000 1.078 238 A CA -1.211 50.845 52.037 0.033 0.000 0.770 238 A CB -1.000 18.009 19.000 0.015 0.000 1.011 238 A HN 0.757 nan 8.150 nan 0.000 0.494 239 P HA 0.093 nan 4.420 nan 0.000 0.267 239 P C -0.649 176.776 177.300 0.208 0.000 1.200 239 P CA 0.259 63.411 63.100 0.086 0.000 0.772 239 P CB 0.143 31.838 31.700 -0.009 0.000 0.855 240 Y N 0.991 121.305 120.300 0.023 0.000 2.480 240 Y HA 0.301 4.840 4.550 -0.019 0.000 0.338 240 Y C 1.676 177.659 175.900 0.139 0.000 1.220 240 Y CA 0.369 58.533 58.100 0.106 0.000 1.430 240 Y CB -0.215 38.364 38.460 0.199 0.000 1.311 240 Y HN 0.378 nan 8.280 nan 0.000 0.575 241 G N 0.844 109.751 108.800 0.180 0.000 2.476 241 G HA2 0.521 4.469 3.960 -0.019 0.000 0.269 241 G HA3 0.521 4.469 3.960 -0.019 0.000 0.269 241 G C -1.012 173.906 174.900 0.030 0.000 1.195 241 G CA -0.334 44.824 45.100 0.096 0.000 0.843 241 G HN 0.824 nan 8.290 nan 0.000 0.545 242 A N 1.844 124.596 122.820 -0.113 0.000 2.305 242 A HA 0.875 5.183 4.320 -0.019 0.000 0.322 242 A C 0.118 177.589 177.584 -0.188 0.000 1.187 242 A CA -0.680 51.108 52.037 -0.414 0.000 0.825 242 A CB 0.996 19.723 19.000 -0.454 0.000 1.164 242 A HN 0.581 nan 8.150 nan 0.000 0.498 243 R N 0.500 120.909 120.500 -0.153 0.000 2.626 243 R HA 0.433 4.762 4.340 -0.019 0.000 0.274 243 R C -2.321 174.063 176.300 0.140 0.000 1.031 243 R CA -0.502 55.601 56.100 0.004 0.000 0.898 243 R CB 1.797 32.114 30.300 0.027 0.000 1.222 243 R HN 0.798 nan 8.270 nan 0.000 0.455 244 Y N 1.454 121.753 120.300 -0.001 0.000 2.283 244 Y HA 0.130 4.669 4.550 -0.017 0.000 0.329 244 Y C 0.192 176.129 175.900 0.062 0.000 1.181 244 Y CA -0.377 57.761 58.100 0.063 0.000 1.283 244 Y CB 0.889 39.382 38.460 0.054 0.000 1.186 244 Y HN 0.357 nan 8.280 nan 0.000 0.436 245 V N 3.570 123.394 119.914 -0.149 0.000 2.548 245 V HA 0.018 4.126 4.120 -0.019 0.000 0.249 245 V C 1.723 177.707 176.094 -0.184 0.000 1.055 245 V CA 2.281 64.507 62.300 -0.124 0.000 1.065 245 V CB -0.603 31.149 31.823 -0.119 0.000 0.681 245 V HN 1.275 nan 8.190 nan 0.000 0.462 246 G N 0.394 108.912 108.800 -0.471 0.000 2.141 246 G HA2 -0.234 3.715 3.960 -0.019 0.000 0.242 246 G HA3 -0.234 3.715 3.960 -0.019 0.000 0.242 246 G C 0.380 175.194 174.900 -0.143 0.000 0.982 246 G CA 0.410 45.304 45.100 -0.343 0.000 0.662 246 G HN 0.892 nan 8.290 nan 0.000 0.527 247 S N -0.271 115.330 115.700 -0.164 0.000 2.707 247 S HA 0.619 5.078 4.470 -0.019 0.000 0.312 247 S C 1.384 175.882 174.600 -0.170 0.000 1.116 247 S CA 0.420 58.562 58.200 -0.098 0.000 1.078 247 S CB 1.134 64.290 63.200 -0.073 0.000 0.997 247 S HN 0.448 nan 8.310 nan 0.000 0.477 248 M N 4.500 124.012 119.600 -0.146 0.000 2.108 248 M HA -0.107 4.362 4.480 -0.019 0.000 0.257 248 M C 1.281 177.322 176.300 -0.432 0.000 1.071 248 M CA 2.152 57.279 55.300 -0.289 0.000 1.093 248 M CB -0.381 32.126 32.600 -0.155 0.000 1.345 248 M HN 0.700 nan 8.290 nan 0.000 0.403 249 V N 0.455 120.160 119.914 -0.349 0.000 2.343 249 V HA -0.254 3.855 4.120 -0.019 0.000 0.247 249 V C 2.623 178.476 176.094 -0.401 0.000 1.051 249 V CA 1.922 63.928 62.300 -0.489 0.000 1.036 249 V CB -1.242 30.369 31.823 -0.353 0.000 0.654 249 V HN 0.649 nan 8.190 nan 0.000 0.451 250 A N -0.303 122.363 122.820 -0.258 0.000 1.902 250 A HA -0.253 4.056 4.320 -0.019 0.000 0.217 250 A C 2.035 179.492 177.584 -0.211 0.000 1.181 250 A CA 2.009 53.935 52.037 -0.183 0.000 0.623 250 A CB -0.593 18.331 19.000 -0.127 0.000 0.818 250 A HN 0.570 nan 8.150 nan 0.000 0.443 251 D N -0.347 119.871 120.400 -0.303 0.000 2.144 251 D HA -0.084 4.544 4.640 -0.019 0.000 0.200 251 D C 2.065 178.127 176.300 -0.397 0.000 0.978 251 D CA 1.446 55.252 54.000 -0.324 0.000 0.833 251 D CB -0.217 40.377 40.800 -0.344 0.000 0.961 251 D HN 0.245 nan 8.370 nan 0.000 0.470 252 V N 0.666 120.256 119.914 -0.540 0.000 2.453 252 V HA -0.214 3.895 4.120 -0.019 0.000 0.247 252 V C 2.301 178.261 176.094 -0.223 0.000 1.048 252 V CA 1.455 63.504 62.300 -0.418 0.000 1.049 252 V CB -0.518 31.013 31.823 -0.486 0.000 0.672 252 V HN 0.188 nan 8.190 nan 0.000 0.457 253 H N 0.628 119.515 119.070 -0.304 0.000 2.353 253 H HA -0.167 4.379 4.556 -0.017 0.000 0.300 253 H C 2.474 177.716 175.328 -0.145 0.000 1.090 253 H CA 2.275 58.252 56.048 -0.120 0.000 1.327 253 H CB -0.067 29.654 29.762 -0.068 0.000 1.383 253 H HN 0.233 nan 8.280 nan 0.000 0.508 254 R N -0.553 119.799 120.500 -0.247 0.000 2.092 254 R HA -0.111 4.217 4.340 -0.019 0.000 0.231 254 R C 1.791 177.918 176.300 -0.289 0.000 1.119 254 R CA 1.823 57.675 56.100 -0.413 0.000 0.970 254 R CB -0.259 29.826 30.300 -0.359 0.000 0.864 254 R HN 0.357 nan 8.270 nan 0.000 0.440 255 T N 1.995 116.460 114.554 -0.148 0.000 2.708 255 T HA -0.155 4.184 4.350 -0.019 0.000 0.266 255 T C 1.700 176.377 174.700 -0.038 0.000 1.037 255 T CA 1.263 63.343 62.100 -0.034 0.000 1.146 255 T CB -0.271 68.603 68.868 0.011 0.000 0.865 255 T HN 0.169 nan 8.240 nan 0.000 0.435 256 L N 1.227 122.395 121.223 -0.091 0.000 2.042 256 L HA -0.032 4.297 4.340 -0.019 0.000 0.210 256 L C 2.290 179.105 176.870 -0.092 0.000 1.076 256 L CA 1.639 56.432 54.840 -0.079 0.000 0.749 256 L CB -0.583 41.428 42.059 -0.079 0.000 0.893 256 L HN 0.094 nan 8.230 nan 0.000 0.432 257 V N -1.741 118.076 119.914 -0.162 0.000 2.725 257 V HA -0.119 3.990 4.120 -0.019 0.000 0.247 257 V C 1.659 177.878 176.094 0.209 0.000 1.058 257 V CA 0.972 63.240 62.300 -0.053 0.000 1.080 257 V CB -0.449 31.259 31.823 -0.191 0.000 0.713 257 V HN 0.407 nan 8.190 nan 0.000 0.465 258 Y N 0.103 120.359 120.300 -0.074 0.000 2.430 258 Y HA 0.584 5.122 4.550 -0.020 0.000 0.248 258 Y C 1.326 177.207 175.900 -0.031 0.000 1.108 258 Y CA -0.157 57.915 58.100 -0.047 0.000 1.264 258 Y CB -0.015 38.422 38.460 -0.038 0.000 1.172 258 Y HN 0.282 nan 8.280 nan 0.000 0.520 259 G N -0.331 108.550 108.800 0.135 0.000 2.710 259 G HA2 0.366 4.314 3.960 -0.019 0.000 0.668 259 G HA3 0.366 4.314 3.960 -0.019 0.000 0.668 259 G C 0.163 175.133 174.900 0.117 0.000 1.320 259 G CA -0.267 44.891 45.100 0.096 0.000 0.860 259 G HN 1.124 nan 8.290 nan 0.000 0.538 260 G N -1.215 107.665 108.800 0.134 0.000 2.451 260 G HA2 0.347 4.295 3.960 -0.019 0.000 0.208 260 G HA3 0.347 4.295 3.960 -0.019 0.000 0.208 260 G C -0.279 174.762 174.900 0.234 0.000 1.248 260 G CA 0.235 45.463 45.100 0.213 0.000 0.989 260 G HN 2.233 nan 8.290 nan 0.000 0.559 261 I N -0.527 120.221 120.570 0.297 0.000 2.686 261 I HA 0.756 4.914 4.170 -0.019 0.000 0.295 261 I C -1.399 174.905 176.117 0.312 0.000 1.114 261 I CA -1.261 60.201 61.300 0.269 0.000 1.038 261 I CB 1.840 39.993 38.000 0.254 0.000 1.238 261 I HN 0.774 nan 8.210 nan 0.000 0.420 262 F N 8.089 128.111 119.950 0.120 0.000 2.507 262 F HA 0.708 5.224 4.527 -0.017 0.000 0.325 262 F C -1.386 174.482 175.800 0.114 0.000 1.116 262 F CA -0.602 57.475 58.000 0.129 0.000 0.930 262 F CB 1.568 40.627 39.000 0.100 0.000 1.146 262 F HN 0.256 nan 8.300 nan 0.000 0.447 263 M N 6.927 126.109 119.600 -0.697 0.000 2.327 263 M HA 0.315 4.783 4.480 -0.019 0.000 0.298 263 M C -1.926 174.002 176.300 -0.620 0.000 1.065 263 M CA -0.715 54.273 55.300 -0.520 0.000 0.916 263 M CB 2.442 34.862 32.600 -0.301 0.000 1.630 263 M HN 0.612 nan 8.290 nan 0.000 0.442 264 Y N 4.069 124.130 120.300 -0.398 0.000 2.592 264 Y HA 0.424 4.962 4.550 -0.020 0.000 0.354 264 Y C -2.662 173.179 175.900 -0.099 0.000 1.063 264 Y CA -2.174 55.821 58.100 -0.175 0.000 1.205 264 Y CB 0.847 39.291 38.460 -0.027 0.000 1.106 264 Y HN 0.348 nan 8.280 nan 0.000 0.649 265 P HA 0.340 nan 4.420 nan 0.000 0.276 265 P C -0.401 176.983 177.300 0.139 0.000 1.261 265 P CA -0.353 62.775 63.100 0.048 0.000 0.800 265 P CB 1.118 32.774 31.700 -0.075 0.000 1.066 266 A N 1.557 124.432 122.820 0.093 0.000 2.445 266 A HA 0.372 4.681 4.320 -0.019 0.000 0.242 266 A C 0.550 178.195 177.584 0.102 0.000 1.075 266 A CA 0.149 52.238 52.037 0.087 0.000 0.777 266 A CB -0.893 18.139 19.000 0.052 0.000 1.013 266 A HN 0.807 nan 8.150 nan 0.000 0.493 267 N N 0.098 118.836 118.700 0.063 0.000 3.513 267 N HA 0.307 5.036 4.740 -0.019 0.000 0.351 267 N C 0.565 176.082 175.510 0.012 0.000 1.624 267 N CA -0.164 52.912 53.050 0.043 0.000 0.712 267 N CB 0.463 38.920 38.487 -0.050 0.000 2.106 267 N HN 0.475 nan 8.380 nan 0.000 0.649 268 K N -0.100 120.297 120.400 -0.005 0.000 2.021 268 K HA -0.016 4.293 4.320 -0.019 0.000 0.205 268 K C 1.567 178.164 176.600 -0.005 0.000 1.047 268 K CA 0.920 57.208 56.287 0.003 0.000 0.943 268 K CB -0.198 32.307 32.500 0.009 0.000 0.725 268 K HN 0.505 nan 8.250 nan 0.000 0.439 269 K N 0.454 120.841 120.400 -0.022 0.000 2.209 269 K HA -0.041 4.267 4.320 -0.019 0.000 0.204 269 K C -0.458 176.133 176.600 -0.014 0.000 1.048 269 K CA 1.197 57.477 56.287 -0.011 0.000 0.940 269 K CB 0.124 32.622 32.500 -0.003 0.000 0.729 269 K HN 0.068 nan 8.250 nan 0.000 0.451 270 S N 1.776 117.462 115.700 -0.024 0.000 2.389 270 S HA 0.248 4.707 4.470 -0.019 0.000 0.201 270 S C -2.461 172.141 174.600 0.003 0.000 1.422 270 S CA -1.096 57.097 58.200 -0.012 0.000 1.216 270 S CB 1.907 65.098 63.200 -0.016 0.000 1.130 270 S HN 0.112 nan 8.310 nan 0.000 0.465 271 P HA 0.090 nan 4.420 nan 0.000 0.237 271 P C 0.756 178.061 177.300 0.008 0.000 1.178 271 P CA 0.594 63.701 63.100 0.012 0.000 0.766 271 P CB 0.228 31.934 31.700 0.010 0.000 0.876 272 K N -0.416 119.984 120.400 -0.001 0.000 2.414 272 K HA 0.330 4.638 4.320 -0.019 0.000 0.204 272 K C 0.744 177.334 176.600 -0.016 0.000 1.026 272 K CA 0.286 56.566 56.287 -0.011 0.000 1.108 272 K CB 0.530 33.019 32.500 -0.018 0.000 0.855 272 K HN 0.153 nan 8.250 nan 0.000 0.517 273 G N 1.581 110.382 108.800 0.001 0.000 2.757 273 G HA2 -0.259 3.690 3.960 -0.019 0.000 0.638 273 G HA3 -0.259 3.690 3.960 -0.019 0.000 0.638 273 G C 0.081 174.924 174.900 -0.096 0.000 1.344 273 G CA -0.079 45.021 45.100 -0.001 0.000 0.855 273 G HN 0.170 nan 8.290 nan 0.000 0.537 274 K N -0.876 119.344 120.400 -0.299 0.000 2.190 274 K HA 0.292 4.601 4.320 -0.019 0.000 0.202 274 K C 1.402 177.819 176.600 -0.306 0.000 1.045 274 K CA -0.002 56.056 56.287 -0.381 0.000 0.976 274 K CB -0.125 31.931 32.500 -0.739 0.000 0.849 274 K HN 0.504 nan 8.250 nan 0.000 0.468 275 L N 3.448 124.447 121.223 -0.373 0.000 2.483 275 L HA 0.083 4.411 4.340 -0.019 0.000 0.276 275 L C 0.280 177.059 176.870 -0.153 0.000 1.213 275 L CA -0.321 54.398 54.840 -0.202 0.000 0.843 275 L CB 0.314 42.297 42.059 -0.126 0.000 1.107 275 L HN 0.161 nan 8.230 nan 0.000 0.487 276 R N 2.352 122.751 120.500 -0.168 0.000 2.308 276 R HA 0.111 4.440 4.340 -0.019 0.000 0.305 276 R C 0.759 176.859 176.300 -0.332 0.000 1.053 276 R CA -0.635 55.280 56.100 -0.309 0.000 0.957 276 R CB 1.076 31.040 30.300 -0.560 0.000 1.022 276 R HN 0.507 nan 8.270 nan 0.000 0.461 277 L N 4.293 125.352 121.223 -0.274 0.000 1.994 277 L HA -0.162 4.166 4.340 -0.019 0.000 0.208 277 L C 1.948 178.699 176.870 -0.199 0.000 1.071 277 L CA 1.880 56.609 54.840 -0.185 0.000 0.745 277 L CB -0.365 41.619 42.059 -0.125 0.000 0.892 277 L HN 0.621 nan 8.230 nan 0.000 0.431 278 L N -1.408 119.632 121.223 -0.305 0.000 2.072 278 L HA -0.138 4.191 4.340 -0.019 0.000 0.205 278 L C 1.934 178.774 176.870 -0.051 0.000 1.079 278 L CA 1.410 56.173 54.840 -0.127 0.000 0.752 278 L CB -0.943 41.099 42.059 -0.029 0.000 0.906 278 L HN 0.487 nan 8.230 nan 0.000 0.436 279 Y N -2.247 118.072 120.300 0.032 0.000 2.557 279 Y HA 0.419 4.957 4.550 -0.019 0.000 0.247 279 Y C 1.504 177.429 175.900 0.041 0.000 1.164 279 Y CA -0.649 57.479 58.100 0.047 0.000 1.218 279 Y CB -0.299 38.179 38.460 0.029 0.000 1.210 279 Y HN 0.036 nan 8.280 nan 0.000 0.529 280 E N -0.328 119.853 120.200 -0.031 0.000 2.629 280 E HA 0.074 4.413 4.350 -0.019 0.000 0.197 280 E C 1.459 178.049 176.600 -0.016 0.000 0.955 280 E CA 0.744 57.146 56.400 0.004 0.000 1.191 280 E CB -0.271 29.423 29.700 -0.010 0.000 1.175 280 E HN 0.317 nan 8.360 nan 0.000 0.501 281 C N 1.341 120.613 119.300 -0.046 0.000 2.462 281 C HA -0.038 4.410 4.460 -0.019 0.000 0.278 281 C C 2.428 177.430 174.990 0.020 0.000 1.253 281 C CA 0.922 59.936 59.018 -0.006 0.000 1.713 281 C CB -1.176 26.550 27.740 -0.024 0.000 2.049 281 C HN 0.465 nan 8.230 nan 0.000 0.477 282 N N 0.898 119.610 118.700 0.019 0.000 2.069 282 N HA -0.128 4.600 4.740 -0.019 0.000 0.191 282 N C -1.058 174.495 175.510 0.071 0.000 1.031 282 N CA 1.451 54.538 53.050 0.061 0.000 0.852 282 N CB -0.694 37.846 38.487 0.090 0.000 1.018 282 N HN 0.439 nan 8.380 nan 0.000 0.423 283 P HA -0.120 nan 4.420 nan 0.000 0.214 283 P C 1.256 178.595 177.300 0.065 0.000 1.162 283 P CA 1.187 64.285 63.100 -0.004 0.000 0.879 283 P CB 0.098 31.761 31.700 -0.062 0.000 0.786 284 M N -0.990 118.642 119.600 0.053 0.000 2.159 284 M HA -0.087 4.382 4.480 -0.019 0.000 0.263 284 M C 2.106 178.451 176.300 0.075 0.000 1.063 284 M CA 1.870 57.205 55.300 0.058 0.000 1.110 284 M CB -1.990 30.606 32.600 -0.007 0.000 1.374 284 M HN -0.101 nan 8.290 nan 0.000 0.411 285 A N -1.006 121.862 122.820 0.080 0.000 1.898 285 A HA -0.195 4.113 4.320 -0.019 0.000 0.216 285 A C 2.167 179.803 177.584 0.087 0.000 1.181 285 A CA 1.163 53.245 52.037 0.075 0.000 0.620 285 A CB -1.052 17.990 19.000 0.071 0.000 0.819 285 A HN 0.486 nan 8.150 nan 0.000 0.442 286 Y N 0.467 120.764 120.300 -0.005 0.000 2.145 286 Y HA -0.183 4.355 4.550 -0.020 0.000 0.286 286 Y C 2.395 178.288 175.900 -0.012 0.000 1.145 286 Y CA 1.975 60.067 58.100 -0.015 0.000 1.148 286 Y CB -0.242 38.192 38.460 -0.042 0.000 0.981 286 Y HN 0.075 nan 8.280 nan 0.000 0.507 287 V N 0.253 120.252 119.914 0.141 0.000 2.255 287 V HA -0.409 3.700 4.120 -0.019 0.000 0.247 287 V C 2.459 178.550 176.094 -0.006 0.000 1.051 287 V CA 2.178 64.520 62.300 0.069 0.000 1.018 287 V CB -0.673 31.228 31.823 0.131 0.000 0.641 287 V HN 0.459 nan 8.190 nan 0.000 0.445 288 M N -0.679 118.931 119.600 0.015 0.000 2.080 288 M HA -0.208 4.260 4.480 -0.019 0.000 0.260 288 M C 2.219 178.494 176.300 -0.043 0.000 1.068 288 M CA 1.816 57.116 55.300 0.001 0.000 1.109 288 M CB -1.162 31.452 32.600 0.024 0.000 1.342 288 M HN 0.456 nan 8.290 nan 0.000 0.405 289 E N -0.347 119.804 120.200 -0.082 0.000 2.077 289 E HA -0.180 4.158 4.350 -0.019 0.000 0.193 289 E C 1.927 178.433 176.600 -0.157 0.000 0.989 289 E CA 0.814 57.146 56.400 -0.113 0.000 0.800 289 E CB 0.072 29.697 29.700 -0.124 0.000 0.746 289 E HN 0.277 nan 8.360 nan 0.000 0.452 290 K N 0.069 120.322 120.400 -0.246 0.000 2.280 290 K HA -0.058 4.250 4.320 -0.019 0.000 0.202 290 K C 1.535 178.075 176.600 -0.101 0.000 1.047 290 K CA 0.757 56.917 56.287 -0.211 0.000 0.942 290 K CB -0.040 32.295 32.500 -0.276 0.000 0.739 290 K HN 0.052 nan 8.250 nan 0.000 0.457 291 A N -0.074 122.703 122.820 -0.071 0.000 2.307 291 A HA 0.340 4.648 4.320 -0.019 0.000 0.218 291 A C 1.202 178.769 177.584 -0.029 0.000 1.228 291 A CA 0.740 52.755 52.037 -0.038 0.000 0.857 291 A CB -0.163 18.824 19.000 -0.022 0.000 0.897 291 A HN 0.317 nan 8.150 nan 0.000 0.495 292 G N -1.820 106.958 108.800 -0.037 0.000 2.136 292 G HA2 -0.036 3.913 3.960 -0.019 0.000 0.242 292 G HA3 -0.036 3.913 3.960 -0.019 0.000 0.242 292 G C 0.677 175.572 174.900 -0.009 0.000 0.989 292 G CA 0.387 45.474 45.100 -0.022 0.000 0.682 292 G HN 1.308 nan 8.290 nan 0.000 0.522 293 G N -1.209 107.586 108.800 -0.008 0.000 2.583 293 G HA2 0.797 4.745 3.960 -0.019 0.000 0.280 293 G HA3 0.797 4.745 3.960 -0.019 0.000 0.280 293 G C -0.228 174.674 174.900 0.004 0.000 1.376 293 G CA -0.952 44.153 45.100 0.009 0.000 1.043 293 G HN 0.656 nan 8.290 nan 0.000 0.538 294 L N -0.970 120.263 121.223 0.016 0.000 2.333 294 L HA 0.764 5.093 4.340 -0.019 0.000 0.263 294 L C -0.276 176.607 176.870 0.021 0.000 1.014 294 L CA -1.100 53.747 54.840 0.011 0.000 0.820 294 L CB 2.521 44.586 42.059 0.010 0.000 1.352 294 L HN 0.670 nan 8.230 nan 0.000 0.421 295 A N 0.741 123.569 122.820 0.013 0.000 2.509 295 A HA 0.635 4.944 4.320 -0.019 0.000 0.282 295 A C -0.831 176.754 177.584 0.000 0.000 1.054 295 A CA -0.329 51.721 52.037 0.021 0.000 0.820 295 A CB 1.691 20.713 19.000 0.036 0.000 1.333 295 A HN 0.550 nan 8.150 nan 0.000 0.409 296 T N 0.103 114.646 114.554 -0.018 0.000 2.906 296 T HA 0.577 4.915 4.350 -0.019 0.000 0.295 296 T C 1.308 175.960 174.700 -0.081 0.000 1.075 296 T CA 0.511 62.578 62.100 -0.055 0.000 1.005 296 T CB 1.484 70.305 68.868 -0.077 0.000 1.136 296 T HN 1.230 nan 8.240 nan 0.000 0.498 297 T N -0.330 114.155 114.554 -0.115 0.000 3.067 297 T HA 0.354 4.693 4.350 -0.019 0.000 0.261 297 T C 1.626 176.150 174.700 -0.293 0.000 1.110 297 T CA 1.239 63.251 62.100 -0.147 0.000 1.113 297 T CB -0.221 68.568 68.868 -0.132 0.000 0.917 297 T HN 1.530 nan 8.240 nan 0.000 0.499 298 G N 1.132 109.692 108.800 -0.401 0.000 2.307 298 G HA2 -0.210 3.739 3.960 -0.019 0.000 0.210 298 G HA3 -0.210 3.739 3.960 -0.019 0.000 0.210 298 G C 0.881 175.381 174.900 -0.666 0.000 1.005 298 G CA 0.229 44.788 45.100 -0.900 0.000 0.634 298 G HN 0.520 nan 8.290 nan 0.000 0.496 299 K N 0.590 120.765 120.400 -0.376 0.000 2.435 299 K HA 0.374 4.682 4.320 -0.019 0.000 0.199 299 K C 0.476 177.002 176.600 -0.124 0.000 1.153 299 K CA 0.972 57.132 56.287 -0.212 0.000 0.974 299 K CB 0.731 33.135 32.500 -0.159 0.000 0.997 299 K HN 0.690 nan 8.250 nan 0.000 0.547 300 E N -0.706 119.429 120.200 -0.109 0.000 2.430 300 E HA 0.566 4.904 4.350 -0.019 0.000 0.279 300 E C -1.448 175.119 176.600 -0.054 0.000 1.003 300 E CA -1.298 55.063 56.400 -0.065 0.000 0.801 300 E CB 1.166 30.838 29.700 -0.046 0.000 1.313 300 E HN -0.030 nan 8.360 nan 0.000 0.459 301 A N 1.322 124.123 122.820 -0.031 0.000 2.524 301 A HA 0.161 4.470 4.320 -0.019 0.000 0.250 301 A C 1.149 178.727 177.584 -0.010 0.000 1.078 301 A CA -0.315 51.711 52.037 -0.017 0.000 0.761 301 A CB 0.142 19.140 19.000 -0.003 0.000 1.012 301 A HN 0.540 nan 8.150 nan 0.000 0.500 302 V N 3.551 123.462 119.914 -0.006 0.000 2.380 302 V HA -0.279 3.830 4.120 -0.019 0.000 0.251 302 V C 2.294 178.402 176.094 0.023 0.000 1.063 302 V CA 2.354 64.656 62.300 0.003 0.000 1.055 302 V CB -0.753 31.079 31.823 0.014 0.000 0.657 302 V HN 0.843 nan 8.190 nan 0.000 0.455 303 L N -0.306 120.942 121.223 0.041 0.000 2.456 303 L HA -0.093 4.235 4.340 -0.019 0.000 0.224 303 L C 1.632 178.538 176.870 0.060 0.000 1.148 303 L CA 0.897 55.780 54.840 0.071 0.000 0.825 303 L CB -0.459 41.656 42.059 0.092 0.000 0.937 303 L HN 0.384 nan 8.230 nan 0.000 0.450 304 D N -0.086 120.334 120.400 0.033 0.000 2.349 304 D HA 0.189 4.818 4.640 -0.019 0.000 0.214 304 D C 0.837 177.144 176.300 0.012 0.000 1.063 304 D CA 0.217 54.231 54.000 0.024 0.000 0.847 304 D CB 0.526 41.334 40.800 0.013 0.000 0.933 304 D HN 0.253 nan 8.370 nan 0.000 0.513 305 I N 1.316 121.889 120.570 0.006 0.000 2.634 305 I HA -0.010 4.149 4.170 -0.019 0.000 0.284 305 I C 0.251 176.362 176.117 -0.009 0.000 1.124 305 I CA -0.332 60.963 61.300 -0.008 0.000 1.417 305 I CB 1.279 39.269 38.000 -0.017 0.000 1.396 305 I HN -0.348 nan 8.210 nan 0.000 0.571 306 V N 7.457 127.360 119.914 -0.019 0.000 2.350 306 V HA 0.261 4.369 4.120 -0.019 0.000 0.276 306 V C -1.938 174.130 176.094 -0.043 0.000 1.028 306 V CA -1.678 60.603 62.300 -0.030 0.000 0.860 306 V CB 0.598 32.404 31.823 -0.028 0.000 0.990 306 V HN 0.609 nan 8.190 nan 0.000 0.453 307 P HA 0.155 nan 4.420 nan 0.000 0.272 307 P C 0.427 177.691 177.300 -0.060 0.000 1.230 307 P CA 0.053 63.114 63.100 -0.066 0.000 0.788 307 P CB 1.046 32.693 31.700 -0.089 0.000 0.949 308 T N -1.550 112.973 114.554 -0.051 0.000 2.975 308 T HA 0.133 4.472 4.350 -0.019 0.000 0.257 308 T C -0.378 174.298 174.700 -0.041 0.000 1.003 308 T CA 0.301 62.376 62.100 -0.041 0.000 0.932 308 T CB -0.157 68.693 68.868 -0.030 0.000 1.087 308 T HN 0.491 nan 8.240 nan 0.000 0.512 309 D N -0.191 120.179 120.400 -0.050 0.000 2.756 309 D HA 0.296 4.924 4.640 -0.019 0.000 0.226 309 D C 1.198 177.441 176.300 -0.095 0.000 1.186 309 D CA -0.702 53.269 54.000 -0.048 0.000 0.845 309 D CB 1.182 41.973 40.800 -0.015 0.000 1.610 309 D HN 0.177 nan 8.370 nan 0.000 0.465 310 I N 0.004 120.486 120.570 -0.148 0.000 2.493 310 I HA -0.014 4.144 4.170 -0.019 0.000 0.254 310 I C 0.656 176.541 176.117 -0.387 0.000 1.160 310 I CA 0.889 62.033 61.300 -0.261 0.000 1.445 310 I CB -0.138 37.673 38.000 -0.314 0.000 1.086 310 I HN 0.291 nan 8.210 nan 0.000 0.433 311 H N 1.634 120.730 119.070 0.044 0.000 2.505 311 H HA 0.282 4.826 4.556 -0.020 0.000 0.286 311 H C 0.325 175.626 175.328 -0.044 0.000 1.072 311 H CA -0.318 55.756 56.048 0.043 0.000 1.141 311 H CB -0.134 29.680 29.762 0.086 0.000 1.550 311 H HN 0.539 nan 8.280 nan 0.000 0.547 312 Q N 1.660 121.439 119.800 -0.034 0.000 2.369 312 Q HA 0.032 4.360 4.340 -0.019 0.000 0.295 312 Q C -0.253 175.696 176.000 -0.085 0.000 1.075 312 Q CA 0.235 56.010 55.803 -0.047 0.000 0.941 312 Q CB 0.807 29.506 28.738 -0.065 0.000 1.260 312 Q HN 0.324 nan 8.270 nan 0.000 0.417 313 R N 0.935 121.397 120.500 -0.063 0.000 2.598 313 R HA 0.786 5.114 4.340 -0.019 0.000 0.279 313 R C -1.264 174.994 176.300 -0.070 0.000 0.984 313 R CA -0.406 55.647 56.100 -0.079 0.000 0.999 313 R CB 1.914 32.178 30.300 -0.061 0.000 1.114 313 R HN 0.686 nan 8.270 nan 0.000 0.493 314 A N 2.556 125.332 122.820 -0.073 0.000 2.520 314 A HA 0.579 4.888 4.320 -0.019 0.000 0.298 314 A C -2.696 174.866 177.584 -0.038 0.000 1.051 314 A CA -1.734 50.272 52.037 -0.052 0.000 0.690 314 A CB 1.633 20.604 19.000 -0.049 0.000 1.281 314 A HN 0.417 nan 8.150 nan 0.000 0.402 315 P HA 0.558 nan 4.420 nan 0.000 0.274 315 P C -0.630 176.674 177.300 0.006 0.000 1.231 315 P CA -0.027 63.078 63.100 0.009 0.000 0.790 315 P CB 1.044 32.742 31.700 -0.003 0.000 0.951 316 I N 1.161 121.754 120.570 0.038 0.000 2.775 316 I HA 0.458 4.616 4.170 -0.019 0.000 0.295 316 I C -1.665 174.473 176.117 0.035 0.000 1.287 316 I CA -1.089 60.238 61.300 0.044 0.000 1.029 316 I CB 1.595 39.651 38.000 0.094 0.000 1.282 316 I HN 0.160 nan 8.210 nan 0.000 0.426 317 I N 8.120 128.701 120.570 0.019 0.000 2.500 317 I HA 0.448 4.607 4.170 -0.019 0.000 0.286 317 I C -1.342 174.805 176.117 0.051 0.000 1.063 317 I CA -0.539 60.761 61.300 -0.000 0.000 1.062 317 I CB 1.813 39.776 38.000 -0.062 0.000 1.223 317 I HN 0.399 nan 8.210 nan 0.000 0.435 318 L N 4.406 125.701 121.223 0.120 0.000 2.479 318 L HA 1.162 5.491 4.340 -0.019 0.000 0.255 318 L C -0.150 176.802 176.870 0.137 0.000 1.026 318 L CA -0.300 54.612 54.840 0.121 0.000 0.842 318 L CB 1.728 43.873 42.059 0.144 0.000 1.444 318 L HN 0.721 nan 8.230 nan 0.000 0.409 319 G N -0.515 108.344 108.800 0.098 0.000 2.302 319 G HA2 0.206 4.154 3.960 -0.019 0.000 0.264 319 G HA3 0.206 4.154 3.960 -0.019 0.000 0.264 319 G C -1.168 173.782 174.900 0.084 0.000 1.335 319 G CA -0.411 44.752 45.100 0.106 0.000 0.982 319 G HN 0.844 nan 8.290 nan 0.000 0.473 320 S N 2.710 118.470 115.700 0.099 0.000 2.558 320 S HA 0.328 4.786 4.470 -0.019 0.000 0.288 320 S C -0.801 173.846 174.600 0.078 0.000 1.318 320 S CA 0.201 58.452 58.200 0.085 0.000 1.056 320 S CB 1.546 64.808 63.200 0.103 0.000 0.853 320 S HN 0.550 nan 8.310 nan 0.000 0.505 321 P HA -0.113 nan 4.420 nan 0.000 0.217 321 P C 0.917 178.252 177.300 0.058 0.000 1.150 321 P CA 1.108 64.236 63.100 0.046 0.000 0.832 321 P CB 0.231 31.950 31.700 0.031 0.000 0.787 322 E N -0.146 120.097 120.200 0.073 0.000 2.047 322 E HA -0.156 4.182 4.350 -0.019 0.000 0.191 322 E C 1.850 178.520 176.600 0.117 0.000 0.987 322 E CA 1.068 57.521 56.400 0.087 0.000 0.799 322 E CB -0.337 29.417 29.700 0.091 0.000 0.752 322 E HN 0.242 nan 8.360 nan 0.000 0.449 323 D N 0.312 120.806 120.400 0.157 0.000 2.097 323 D HA -0.138 4.491 4.640 -0.019 0.000 0.195 323 D C 2.123 178.491 176.300 0.113 0.000 0.989 323 D CA 0.896 55.024 54.000 0.213 0.000 0.827 323 D CB -0.266 40.707 40.800 0.288 0.000 0.966 323 D HN 0.025 nan 8.370 nan 0.000 0.456 324 V N 1.095 121.046 119.914 0.062 0.000 2.343 324 V HA -0.217 3.892 4.120 -0.019 0.000 0.247 324 V C 2.559 178.646 176.094 -0.011 0.000 1.051 324 V CA 1.838 64.133 62.300 -0.008 0.000 1.036 324 V CB -0.692 31.137 31.823 0.010 0.000 0.654 324 V HN 0.220 nan 8.190 nan 0.000 0.451 325 T N -0.696 113.874 114.554 0.026 0.000 2.746 325 T HA -0.240 4.098 4.350 -0.019 0.000 0.267 325 T C 1.884 176.609 174.700 0.041 0.000 1.039 325 T CA 1.788 63.906 62.100 0.031 0.000 1.142 325 T CB -0.228 68.665 68.868 0.041 0.000 0.866 325 T HN 0.626 nan 8.240 nan 0.000 0.444 326 E N 0.405 120.644 120.200 0.066 0.000 2.070 326 E HA -0.182 4.157 4.350 -0.019 0.000 0.197 326 E C 2.206 178.852 176.600 0.077 0.000 1.004 326 E CA 1.119 57.578 56.400 0.100 0.000 0.805 326 E CB -0.196 29.600 29.700 0.161 0.000 0.744 326 E HN 0.281 nan 8.360 nan 0.000 0.451 327 L N 1.055 122.247 121.223 -0.051 0.000 2.046 327 L HA -0.143 4.185 4.340 -0.019 0.000 0.208 327 L C 2.243 179.122 176.870 0.015 0.000 1.077 327 L CA 1.454 56.170 54.840 -0.207 0.000 0.747 327 L CB -0.554 41.148 42.059 -0.594 0.000 0.896 327 L HN 0.227 nan 8.230 nan 0.000 0.432 328 L N -0.705 120.549 121.223 0.051 0.000 2.083 328 L HA -0.239 4.089 4.340 -0.019 0.000 0.209 328 L C 2.545 179.491 176.870 0.127 0.000 1.083 328 L CA 1.495 56.404 54.840 0.115 0.000 0.752 328 L CB -0.318 41.765 42.059 0.039 0.000 0.899 328 L HN 0.373 nan 8.230 nan 0.000 0.433 329 E N 0.239 120.488 120.200 0.081 0.000 2.077 329 E HA -0.214 4.124 4.350 -0.019 0.000 0.193 329 E C 2.145 178.795 176.600 0.083 0.000 0.989 329 E CA 1.147 57.592 56.400 0.074 0.000 0.800 329 E CB -0.001 29.736 29.700 0.061 0.000 0.746 329 E HN 0.424 nan 8.360 nan 0.000 0.452 330 I N -0.300 120.304 120.570 0.057 0.000 2.252 330 I HA -0.264 3.895 4.170 -0.019 0.000 0.245 330 I C 1.726 177.837 176.117 -0.009 0.000 1.102 330 I CA 0.947 62.260 61.300 0.022 0.000 1.385 330 I CB -0.257 37.692 38.000 -0.084 0.000 1.064 330 I HN 0.177 nan 8.210 nan 0.000 0.414 331 Y N 0.729 121.013 120.300 -0.026 0.000 2.128 331 Y HA -0.322 4.216 4.550 -0.019 0.000 0.284 331 Y C 2.802 178.729 175.900 0.045 0.000 1.154 331 Y CA 1.652 59.738 58.100 -0.024 0.000 1.149 331 Y CB -0.448 37.983 38.460 -0.048 0.000 0.976 331 Y HN 0.121 nan 8.280 nan 0.000 0.505 332 Q N 0.853 120.775 119.800 0.203 0.000 2.045 332 Q HA -0.237 4.091 4.340 -0.019 0.000 0.206 332 Q C 2.319 178.388 176.000 0.116 0.000 0.991 332 Q CA 2.034 57.915 55.803 0.131 0.000 0.851 332 Q CB -0.471 28.322 28.738 0.091 0.000 0.911 332 Q HN 0.370 nan 8.270 nan 0.000 0.418 333 K N -0.745 119.728 120.400 0.123 0.000 2.057 333 K HA -0.199 4.110 4.320 -0.019 0.000 0.207 333 K C 1.542 178.175 176.600 0.055 0.000 1.049 333 K CA 1.747 58.082 56.287 0.081 0.000 0.931 333 K CB -0.304 32.243 32.500 0.078 0.000 0.714 333 K HN 0.344 nan 8.250 nan 0.000 0.440 334 H N 0.345 119.410 119.070 -0.007 0.000 2.545 334 H HA 0.141 4.685 4.556 -0.019 0.000 0.282 334 H C 0.819 176.158 175.328 0.018 0.000 1.020 334 H CA 0.621 56.663 56.048 -0.011 0.000 1.243 334 H CB -0.055 29.677 29.762 -0.051 0.000 1.377 334 H HN 0.356 nan 8.280 nan 0.000 0.581 335 A N 0.000 122.902 122.820 0.137 0.000 2.254 335 A HA 0.000 4.309 4.320 -0.019 0.000 0.244 335 A CA 0.000 52.096 52.037 0.098 0.000 0.836 335 A CB 0.000 19.057 19.000 0.094 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486