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 2dg1_1_B DATA FIRST_RESID 6 DATA SEQUENCE QDLPTLFYSG KSNSAVPIIS ESELQTITAE PWLEISKKGL QLEGLNFDRQ DATA SEQUENCE GQLFLLDVFE GNIFKINPET KEIKRPFVSH KANPAAIKIH KDGRLFVCYL DATA SEQUENCE GDFKSTGGIF AATENGDNLQ DIIEDLSTAY CIDDMVFDSK GGFYFTDFRG DATA SEQUENCE YSTNPLGGVY YVSPDFRTVT PIIQNISVAN GIALSTDEKV LWVTETTANR DATA SEQUENCE LHRIALEDDG VTIQPFGATI PYYFTGHEGP DSCCIDSDDN LYVAMYGQGR DATA SEQUENCE VLVFNKRGYP IGQILIPGRD EGHMLRSTHP QFIPGTNQLI ICSNDIEMGG DATA SEQUENCE GSMLYTVNGF AKGHQSFQFQ LE 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.018 176.000 0.029 0.000 1.003 6 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 6 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 7 D N -0.004 120.412 120.400 0.026 0.000 3.077 7 D HA -0.176 4.464 4.640 0.001 0.000 0.217 7 D C -0.165 176.150 176.300 0.025 0.000 1.162 7 D CA 0.903 54.921 54.000 0.031 0.000 0.943 7 D CB -1.381 39.438 40.800 0.032 0.000 1.122 7 D HN 0.231 nan 8.370 nan 0.000 0.413 8 L N 0.007 121.237 121.223 0.011 0.000 2.452 8 L HA 0.248 4.589 4.340 0.001 0.000 0.267 8 L C -1.542 175.312 176.870 -0.026 0.000 1.188 8 L CA -1.431 53.407 54.840 -0.003 0.000 0.821 8 L CB 0.003 42.049 42.059 -0.021 0.000 1.102 8 L HN -0.260 nan 8.230 nan 0.000 0.470 9 P HA 0.047 nan 4.420 nan 0.000 0.265 9 P C -0.969 176.249 177.300 -0.136 0.000 1.193 9 P CA 0.303 63.373 63.100 -0.049 0.000 0.765 9 P CB 0.582 32.258 31.700 -0.040 0.000 0.823 10 T N 3.172 117.599 114.554 -0.213 0.000 2.907 10 T HA 0.505 4.855 4.350 0.001 0.000 0.292 10 T C -0.372 173.895 174.700 -0.721 0.000 1.043 10 T CA -0.600 61.202 62.100 -0.496 0.000 1.003 10 T CB 0.805 69.263 68.868 -0.682 0.000 1.084 10 T HN 0.120 nan 8.240 nan 0.000 0.483 11 L N 2.744 123.443 121.223 -0.872 0.000 2.295 11 L HA 0.608 4.949 4.340 0.001 0.000 0.285 11 L C -1.038 175.128 176.870 -1.174 0.000 1.035 11 L CA -0.623 53.605 54.840 -1.020 0.000 0.806 11 L CB 0.580 41.753 42.059 -1.476 0.000 1.214 11 L HN 0.543 nan 8.230 nan 0.000 0.426 12 F N 0.850 120.559 119.950 -0.402 0.000 2.556 12 F HA 0.334 4.861 4.527 0.001 0.000 0.327 12 F C -0.130 175.709 175.800 0.064 0.000 1.059 12 F CA -0.628 57.277 58.000 -0.158 0.000 0.953 12 F CB 0.998 39.972 39.000 -0.042 0.000 1.227 12 F HN 0.192 nan 8.300 nan 0.000 0.478 13 Y N 1.116 121.689 120.300 0.455 0.000 2.971 13 Y HA 0.216 4.766 4.550 0.001 0.000 0.384 13 Y C 0.674 176.700 175.900 0.210 0.000 1.166 13 Y CA -0.716 57.578 58.100 0.325 0.000 1.973 13 Y CB -1.035 37.552 38.460 0.212 0.000 2.082 13 Y HN 0.394 nan 8.280 nan 0.000 0.420 14 S N -1.481 114.413 115.700 0.324 0.000 2.690 14 S HA 0.819 5.290 4.470 0.001 0.000 0.291 14 S C 0.946 175.637 174.600 0.152 0.000 1.138 14 S CA -0.353 57.961 58.200 0.190 0.000 1.013 14 S CB 1.721 65.002 63.200 0.136 0.000 1.053 14 S HN 0.781 nan 8.310 nan 0.000 0.539 15 G N 1.915 110.772 108.800 0.095 0.000 2.627 15 G HA2 -0.343 3.618 3.960 0.001 0.000 0.312 15 G HA3 -0.343 3.618 3.960 0.001 0.000 0.312 15 G C 0.439 175.380 174.900 0.068 0.000 1.299 15 G CA 0.673 45.815 45.100 0.069 0.000 0.989 15 G HN 0.842 nan 8.290 nan 0.000 0.547 16 K N 0.471 120.904 120.400 0.056 0.000 2.555 16 K HA 0.127 4.448 4.320 0.001 0.000 0.193 16 K C 2.599 179.226 176.600 0.046 0.000 1.032 16 K CA 0.894 57.204 56.287 0.038 0.000 1.004 16 K CB -0.091 32.428 32.500 0.031 0.000 0.804 16 K HN 0.261 nan 8.250 nan 0.000 0.496 17 S N 1.135 116.891 115.700 0.094 0.000 2.522 17 S HA -0.060 4.411 4.470 0.001 0.000 0.227 17 S C 1.279 175.964 174.600 0.142 0.000 0.986 17 S CA 0.767 59.034 58.200 0.112 0.000 0.929 17 S CB -0.077 63.275 63.200 0.254 0.000 0.769 17 S HN 0.330 nan 8.310 nan 0.000 0.529 18 N N 1.075 119.856 118.700 0.135 0.000 2.230 18 N HA 0.144 4.885 4.740 0.001 0.000 0.202 18 N C 0.061 175.559 175.510 -0.021 0.000 1.119 18 N CA -0.073 53.031 53.050 0.091 0.000 0.851 18 N CB 0.344 38.895 38.487 0.107 0.000 0.990 18 N HN 0.121 nan 8.380 nan 0.000 0.497 19 S N -1.068 114.613 115.700 -0.032 0.000 2.585 19 S HA 0.581 5.051 4.470 0.001 0.000 0.277 19 S C 1.258 175.781 174.600 -0.130 0.000 1.241 19 S CA -0.209 57.943 58.200 -0.080 0.000 1.041 19 S CB 1.262 64.413 63.200 -0.080 0.000 0.987 19 S HN 0.289 nan 8.310 nan 0.000 0.512 20 A N 3.092 125.818 122.820 -0.157 0.000 1.968 20 A HA 0.130 4.450 4.320 0.001 0.000 0.217 20 A C 0.995 178.354 177.584 -0.376 0.000 1.169 20 A CA 1.439 53.365 52.037 -0.185 0.000 0.638 20 A CB -0.445 18.469 19.000 -0.143 0.000 0.812 20 A HN 1.534 nan 8.150 nan 0.000 0.446 21 V N -2.731 116.878 119.914 -0.510 0.000 2.502 21 V HA 0.334 4.455 4.120 0.001 0.000 0.261 21 V C -3.032 172.691 176.094 -0.619 0.000 0.996 21 V CA -2.062 59.571 62.300 -1.111 0.000 1.095 21 V CB 0.515 31.851 31.823 -0.811 0.000 1.325 21 V HN 0.247 nan 8.190 nan 0.000 0.574 22 P HA 0.323 nan 4.420 nan 0.000 0.267 22 P C -0.228 177.128 177.300 0.092 0.000 1.205 22 P CA 0.278 63.343 63.100 -0.059 0.000 0.765 22 P CB 1.563 33.260 31.700 -0.004 0.000 0.828 23 I N 5.451 126.065 120.570 0.073 0.000 2.287 23 I HA 0.425 4.595 4.170 0.001 0.000 0.290 23 I C 0.639 176.811 176.117 0.092 0.000 1.069 23 I CA -0.275 61.092 61.300 0.112 0.000 1.237 23 I CB 0.293 38.337 38.000 0.073 0.000 1.418 23 I HN 0.338 nan 8.210 nan 0.000 0.481 24 I N 3.799 124.438 120.570 0.117 0.000 2.908 24 I HA 0.361 4.531 4.170 0.001 0.000 0.300 24 I C -0.757 175.423 176.117 0.105 0.000 1.385 24 I CA -0.125 61.229 61.300 0.090 0.000 1.004 24 I CB 2.363 40.407 38.000 0.074 0.000 1.309 24 I HN 0.350 nan 8.210 nan 0.000 0.449 25 S N 3.422 119.172 115.700 0.082 0.000 2.654 25 S HA 0.316 4.787 4.470 0.001 0.000 0.283 25 S C 0.703 175.355 174.600 0.086 0.000 1.180 25 S CA -0.654 57.599 58.200 0.088 0.000 1.021 25 S CB 1.738 64.975 63.200 0.062 0.000 1.018 25 S HN 0.695 nan 8.310 nan 0.000 0.532 26 E N 1.309 121.572 120.200 0.106 0.000 2.118 26 E HA -0.162 4.189 4.350 0.001 0.000 0.195 26 E C 2.010 178.643 176.600 0.056 0.000 0.992 26 E CA 1.534 57.989 56.400 0.091 0.000 0.804 26 E CB -0.164 29.613 29.700 0.130 0.000 0.741 26 E HN 0.702 nan 8.360 nan 0.000 0.458 27 S N 0.746 116.477 115.700 0.053 0.000 2.474 27 S HA -0.137 4.334 4.470 0.001 0.000 0.235 27 S C 1.509 176.128 174.600 0.032 0.000 0.997 27 S CA 0.908 59.131 58.200 0.038 0.000 0.949 27 S CB -0.137 63.084 63.200 0.035 0.000 0.766 27 S HN 0.264 nan 8.310 nan 0.000 0.517 28 E N 0.553 120.774 120.200 0.036 0.000 2.472 28 E HA 0.300 4.650 4.350 0.001 0.000 0.196 28 E C -0.054 176.564 176.600 0.030 0.000 1.033 28 E CA -0.338 56.081 56.400 0.032 0.000 0.886 28 E CB 0.041 29.762 29.700 0.036 0.000 0.944 28 E HN 0.495 nan 8.360 nan 0.000 0.492 29 L N 2.201 123.439 121.223 0.025 0.000 2.506 29 L HA -0.027 4.314 4.340 0.001 0.000 0.281 29 L C 0.812 177.695 176.870 0.020 0.000 1.228 29 L CA 0.071 54.919 54.840 0.015 0.000 0.850 29 L CB 0.202 42.252 42.059 -0.015 0.000 1.110 29 L HN 0.164 nan 8.230 nan 0.000 0.496 30 Q N 2.053 121.875 119.800 0.037 0.000 2.244 30 Q HA 0.060 4.400 4.340 0.001 0.000 0.278 30 Q C -1.049 174.957 176.000 0.009 0.000 1.093 30 Q CA 0.248 56.076 55.803 0.042 0.000 0.916 30 Q CB 0.475 29.263 28.738 0.082 0.000 1.159 30 Q HN 0.602 nan 8.270 nan 0.000 0.384 31 T N 5.894 120.449 114.554 0.002 0.000 2.863 31 T HA 0.665 5.016 4.350 0.001 0.000 0.285 31 T C -0.362 174.325 174.700 -0.022 0.000 1.009 31 T CA -0.662 61.428 62.100 -0.016 0.000 0.989 31 T CB 0.847 69.710 68.868 -0.008 0.000 1.004 31 T HN 0.655 nan 8.240 nan 0.000 0.455 32 I N -1.308 119.238 120.570 -0.041 0.000 2.969 32 I HA 0.751 4.922 4.170 0.001 0.000 0.307 32 I C -0.920 175.172 176.117 -0.042 0.000 1.149 32 I CA -0.970 60.305 61.300 -0.041 0.000 1.008 32 I CB 2.575 40.533 38.000 -0.070 0.000 1.232 32 I HN 0.358 nan 8.210 nan 0.000 0.435 33 T N 3.157 117.692 114.554 -0.032 0.000 2.771 33 T HA 0.645 4.996 4.350 0.001 0.000 0.281 33 T C 0.229 174.913 174.700 -0.027 0.000 0.982 33 T CA -0.329 61.749 62.100 -0.037 0.000 0.978 33 T CB 1.374 70.228 68.868 -0.023 0.000 0.930 33 T HN 0.825 nan 8.240 nan 0.000 0.447 34 A N 3.431 126.225 122.820 -0.044 0.000 2.466 34 A HA 0.372 4.692 4.320 0.001 0.000 0.238 34 A C 0.474 178.122 177.584 0.107 0.000 1.074 34 A CA -0.196 51.847 52.037 0.011 0.000 0.774 34 A CB 0.231 19.226 19.000 -0.009 0.000 1.015 34 A HN 0.690 nan 8.150 nan 0.000 0.498 35 E N 0.986 121.282 120.200 0.161 0.000 2.204 35 E HA 0.388 4.738 4.350 0.001 0.000 0.276 35 E C -2.563 174.209 176.600 0.287 0.000 0.974 35 E CA -1.888 54.627 56.400 0.193 0.000 0.815 35 E CB 1.182 30.954 29.700 0.120 0.000 1.119 35 E HN 0.320 nan 8.360 nan 0.000 0.393 36 P HA -0.018 nan 4.420 nan 0.000 0.267 36 P C -0.247 177.093 177.300 0.066 0.000 1.205 36 P CA 0.222 63.319 63.100 -0.005 0.000 0.765 36 P CB 0.486 32.166 31.700 -0.034 0.000 0.828 37 W N 5.632 126.809 121.300 -0.205 0.000 3.033 37 W HA 0.408 5.069 4.660 0.001 0.000 0.250 37 W C -0.884 175.552 176.519 -0.138 0.000 1.105 37 W CA 0.505 57.776 57.345 -0.124 0.000 1.655 37 W CB 0.364 29.773 29.460 -0.084 0.000 1.001 37 W HN 0.168 nan 8.180 nan 0.000 0.653 38 L N 1.506 122.623 121.223 -0.178 0.000 2.676 38 L HA 0.305 4.646 4.340 0.001 0.000 0.262 38 L C -0.989 175.734 176.870 -0.244 0.000 0.932 38 L CA -0.684 53.949 54.840 -0.346 0.000 0.932 38 L CB 1.468 43.180 42.059 -0.579 0.000 1.355 38 L HN -0.012 nan 8.230 nan 0.000 0.421 39 E N 4.512 124.570 120.200 -0.236 0.000 2.223 39 E HA 0.205 4.556 4.350 0.001 0.000 0.282 39 E C 0.452 176.926 176.600 -0.211 0.000 1.046 39 E CA -0.466 55.813 56.400 -0.202 0.000 0.857 39 E CB 0.782 30.386 29.700 -0.160 0.000 1.055 39 E HN 0.673 nan 8.360 nan 0.000 0.409 40 I N 2.277 122.710 120.570 -0.228 0.000 2.480 40 I HA -0.021 4.150 4.170 0.001 0.000 0.251 40 I C 1.054 177.021 176.117 -0.251 0.000 1.124 40 I CA 0.835 61.942 61.300 -0.322 0.000 1.444 40 I CB -0.480 37.251 38.000 -0.448 0.000 1.098 40 I HN 0.372 nan 8.210 nan 0.000 0.428 41 S N -0.753 114.852 115.700 -0.159 0.000 2.565 41 S HA 0.306 4.777 4.470 0.001 0.000 0.274 41 S C 0.246 174.815 174.600 -0.052 0.000 1.144 41 S CA -0.652 57.495 58.200 -0.088 0.000 0.849 41 S CB 1.355 64.524 63.200 -0.052 0.000 1.103 41 S HN 0.083 nan 8.310 nan 0.000 0.455 42 K N 0.874 121.256 120.400 -0.030 0.000 2.418 42 K HA 0.161 4.482 4.320 0.001 0.000 0.195 42 K C 0.251 176.856 176.600 0.009 0.000 1.035 42 K CA 0.318 56.597 56.287 -0.015 0.000 1.003 42 K CB 0.092 32.584 32.500 -0.014 0.000 0.793 42 K HN 0.262 nan 8.250 nan 0.000 0.494 43 K N 0.822 121.232 120.400 0.017 0.000 2.118 43 K HA 0.159 4.480 4.320 0.001 0.000 0.264 43 K C 0.233 176.865 176.600 0.053 0.000 1.000 43 K CA -0.264 56.047 56.287 0.040 0.000 0.929 43 K CB 1.280 33.810 32.500 0.050 0.000 1.021 43 K HN 0.045 nan 8.250 nan 0.000 0.463 44 G N 2.252 111.098 108.800 0.076 0.000 2.351 44 G HA2 0.440 4.401 3.960 0.001 0.000 0.287 44 G HA3 0.440 4.401 3.960 0.001 0.000 0.287 44 G C -0.452 174.522 174.900 0.124 0.000 1.159 44 G CA -0.360 44.798 45.100 0.098 0.000 0.929 44 G HN 0.328 nan 8.290 nan 0.000 0.435 45 L N 1.539 122.825 121.223 0.104 0.000 2.386 45 L HA 0.335 4.675 4.340 0.001 0.000 0.271 45 L C 0.076 176.981 176.870 0.058 0.000 0.993 45 L CA -1.053 53.850 54.840 0.105 0.000 0.819 45 L CB 2.628 44.749 42.059 0.104 0.000 1.294 45 L HN 0.434 nan 8.230 nan 0.000 0.414 46 Q N 3.105 122.882 119.800 -0.038 0.000 2.815 46 Q HA 0.287 4.628 4.340 0.001 0.000 0.235 46 Q C -0.756 175.179 176.000 -0.108 0.000 1.354 46 Q CA 0.065 55.770 55.803 -0.164 0.000 0.953 46 Q CB -0.276 28.029 28.738 -0.720 0.000 1.613 46 Q HN 0.436 nan 8.270 nan 0.000 0.572 47 L N 2.092 123.311 121.223 -0.007 0.000 2.514 47 L HA 0.162 4.503 4.340 0.001 0.000 0.280 47 L C 0.646 177.524 176.870 0.013 0.000 1.223 47 L CA 0.617 55.466 54.840 0.015 0.000 0.864 47 L CB 0.258 42.329 42.059 0.021 0.000 1.118 47 L HN 0.545 nan 8.230 nan 0.000 0.494 48 E N 0.576 120.777 120.200 0.001 0.000 2.432 48 E HA 0.255 4.606 4.350 0.001 0.000 0.279 48 E C -0.169 176.380 176.600 -0.086 0.000 1.099 48 E CA 0.121 56.522 56.400 0.001 0.000 0.859 48 E CB 1.828 31.514 29.700 -0.024 0.000 1.402 48 E HN 0.639 nan 8.360 nan 0.000 0.451 49 G N 1.456 110.140 108.800 -0.194 0.000 2.295 49 G HA2 -0.261 3.699 3.960 0.001 0.000 0.287 49 G HA3 -0.261 3.699 3.960 0.001 0.000 0.287 49 G C 0.137 174.781 174.900 -0.427 0.000 1.055 49 G CA 0.757 45.634 45.100 -0.370 0.000 0.922 49 G HN 0.201 nan 8.290 nan 0.000 0.503 50 L N 0.116 120.960 121.223 -0.632 0.000 2.499 50 L HA 0.292 4.632 4.340 0.001 0.000 0.273 50 L C 0.823 177.556 176.870 -0.228 0.000 1.195 50 L CA 0.206 54.841 54.840 -0.341 0.000 0.882 50 L CB 0.560 42.489 42.059 -0.216 0.000 1.133 50 L HN 0.423 nan 8.230 nan 0.000 0.483 51 N N 2.464 121.072 118.700 -0.154 0.000 2.521 51 N HA 0.322 5.063 4.740 0.001 0.000 0.269 51 N C -1.605 173.923 175.510 0.029 0.000 1.079 51 N CA -0.548 52.520 53.050 0.030 0.000 0.980 51 N CB 1.422 39.940 38.487 0.053 0.000 1.667 51 N HN 0.178 nan 8.380 nan 0.000 0.498 52 F N 1.470 121.571 119.950 0.252 0.000 2.399 52 F HA 0.257 4.784 4.527 0.000 0.000 0.334 52 F C 1.005 176.952 175.800 0.244 0.000 1.097 52 F CA -0.427 57.759 58.000 0.310 0.000 1.076 52 F CB 0.911 40.127 39.000 0.361 0.000 1.162 52 F HN 0.446 nan 8.300 nan 0.000 0.495 53 D N 0.967 121.641 120.400 0.457 0.000 2.451 53 D HA 0.154 4.794 4.640 0.001 0.000 0.259 53 D C 1.215 177.646 176.300 0.217 0.000 1.201 53 D CA -0.629 53.511 54.000 0.235 0.000 1.028 53 D CB 0.422 41.421 40.800 0.332 0.000 1.095 53 D HN 0.529 nan 8.370 nan 0.000 0.539 54 R N -1.089 119.450 120.500 0.065 0.000 2.159 54 R HA -0.187 4.153 4.340 0.001 0.000 0.237 54 R C 0.892 177.359 176.300 0.278 0.000 1.131 54 R CA 1.353 57.555 56.100 0.169 0.000 0.982 54 R CB -0.012 30.319 30.300 0.053 0.000 0.868 54 R HN 0.416 nan 8.270 nan 0.000 0.453 55 Q N -1.159 118.780 119.800 0.231 0.000 2.280 55 Q HA 0.219 4.559 4.340 0.001 0.000 0.202 55 Q C 0.644 176.777 176.000 0.222 0.000 0.903 55 Q CA 0.647 56.566 55.803 0.194 0.000 0.948 55 Q CB 1.106 29.935 28.738 0.151 0.000 1.058 55 Q HN 0.522 nan 8.270 nan 0.000 0.493 56 G N -0.191 108.802 108.800 0.322 0.000 2.155 56 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 56 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 56 G C -0.119 175.044 174.900 0.438 0.000 0.983 56 G CA -0.139 45.161 45.100 0.334 0.000 0.676 56 G HN 0.206 nan 8.290 nan 0.000 0.528 57 Q N -0.627 119.393 119.800 0.367 0.000 2.259 57 Q HA 0.593 4.933 4.340 0.001 0.000 0.249 57 Q C 0.195 176.298 176.000 0.170 0.000 0.914 57 Q CA -0.761 55.177 55.803 0.225 0.000 0.904 57 Q CB 1.878 30.660 28.738 0.073 0.000 1.213 57 Q HN 0.450 nan 8.270 nan 0.000 0.428 58 L N 2.817 124.000 121.223 -0.066 0.000 2.276 58 L HA 0.444 4.785 4.340 0.001 0.000 0.286 58 L C -1.358 175.271 176.870 -0.402 0.000 1.061 58 L CA 0.106 54.686 54.840 -0.435 0.000 0.807 58 L CB 0.166 41.943 42.059 -0.470 0.000 1.177 58 L HN 0.387 nan 8.230 nan 0.000 0.429 59 F N 5.856 125.671 119.950 -0.226 0.000 2.492 59 F HA 0.776 5.303 4.527 0.000 0.000 0.327 59 F C 0.050 175.772 175.800 -0.130 0.000 1.079 59 F CA -0.404 57.536 58.000 -0.100 0.000 0.967 59 F CB 1.737 40.706 39.000 -0.052 0.000 1.169 59 F HN 0.564 nan 8.300 nan 0.000 0.472 60 L N 1.122 122.433 121.223 0.147 0.000 3.041 60 L HA 0.888 5.228 4.340 0.001 0.000 0.278 60 L C -2.057 174.899 176.870 0.144 0.000 1.051 60 L CA -1.300 53.583 54.840 0.072 0.000 0.957 60 L CB 1.976 44.047 42.059 0.020 0.000 1.538 60 L HN 0.518 nan 8.230 nan 0.000 0.393 61 L N -1.684 119.605 121.223 0.109 0.000 2.654 61 L HA 0.902 5.243 4.340 0.001 0.000 0.257 61 L C -1.666 175.271 176.870 0.112 0.000 1.093 61 L CA -0.415 54.472 54.840 0.078 0.000 0.903 61 L CB 1.224 43.238 42.059 -0.075 0.000 1.520 61 L HN 0.845 nan 8.230 nan 0.000 0.402 62 D N -1.592 118.844 120.400 0.059 0.000 2.646 62 D HA 0.574 5.215 4.640 0.001 0.000 0.245 62 D C 0.343 176.588 176.300 -0.093 0.000 1.099 62 D CA -0.821 53.188 54.000 0.016 0.000 0.849 62 D CB 2.152 43.025 40.800 0.121 0.000 1.448 62 D HN 0.317 nan 8.370 nan 0.000 0.489 63 V N 1.384 121.154 119.914 -0.239 0.000 2.307 63 V HA -0.195 3.926 4.120 0.001 0.000 0.245 63 V C 1.548 177.585 176.094 -0.096 0.000 1.045 63 V CA 1.318 63.461 62.300 -0.263 0.000 1.024 63 V CB -0.852 30.693 31.823 -0.464 0.000 0.651 63 V HN 0.585 nan 8.190 nan 0.000 0.449 64 F N 0.465 120.468 119.950 0.089 0.000 2.407 64 F HA 0.035 4.562 4.527 0.001 0.000 0.299 64 F C 2.319 178.146 175.800 0.046 0.000 1.097 64 F CA 0.645 58.696 58.000 0.085 0.000 1.422 64 F CB -0.611 38.452 39.000 0.104 0.000 1.067 64 F HN 0.262 nan 8.300 nan 0.000 0.539 65 E N -1.166 119.133 120.200 0.165 0.000 2.413 65 E HA 0.221 4.572 4.350 0.001 0.000 0.203 65 E C 1.676 178.280 176.600 0.006 0.000 0.957 65 E CA 0.501 56.952 56.400 0.085 0.000 0.950 65 E CB 0.241 29.988 29.700 0.078 0.000 0.957 65 E HN 0.304 nan 8.360 nan 0.000 0.497 66 G N 2.624 111.411 108.800 -0.022 0.000 2.153 66 G HA2 -0.235 3.726 3.960 0.001 0.000 0.252 66 G HA3 -0.235 3.726 3.960 0.001 0.000 0.252 66 G C -0.077 174.713 174.900 -0.183 0.000 0.994 66 G CA 0.011 45.062 45.100 -0.082 0.000 0.698 66 G HN 0.133 nan 8.290 nan 0.000 0.521 67 N N 0.227 118.779 118.700 -0.246 0.000 2.492 67 N HA 0.324 5.065 4.740 0.001 0.000 0.260 67 N C 0.363 175.453 175.510 -0.701 0.000 1.215 67 N CA 0.210 52.951 53.050 -0.515 0.000 0.923 67 N CB 0.822 38.889 38.487 -0.701 0.000 1.092 67 N HN 0.120 nan 8.380 nan 0.000 0.448 68 I N 2.961 123.057 120.570 -0.789 0.000 2.354 68 I HA 0.360 4.530 4.170 0.001 0.000 0.292 68 I C -0.250 175.494 176.117 -0.621 0.000 0.989 68 I CA -0.424 60.478 61.300 -0.663 0.000 1.188 68 I CB 0.228 37.654 38.000 -0.955 0.000 1.342 68 I HN 0.234 nan 8.210 nan 0.000 0.457 69 F N 4.807 124.707 119.950 -0.084 0.000 2.492 69 F HA 0.538 5.066 4.527 0.001 0.000 0.327 69 F C 0.405 176.118 175.800 -0.146 0.000 1.079 69 F CA -0.804 57.144 58.000 -0.088 0.000 0.967 69 F CB 1.728 40.672 39.000 -0.094 0.000 1.169 69 F HN 0.269 nan 8.300 nan 0.000 0.472 70 K N 3.768 124.138 120.400 -0.050 0.000 2.463 70 K HA 0.694 5.015 4.320 0.001 0.000 0.255 70 K C -1.675 174.779 176.600 -0.242 0.000 0.942 70 K CA -0.338 55.678 56.287 -0.452 0.000 0.814 70 K CB 1.304 33.468 32.500 -0.560 0.000 1.122 70 K HN 0.692 nan 8.250 nan 0.000 0.425 71 I N 2.926 123.344 120.570 -0.253 0.000 2.509 71 I HA 0.212 4.383 4.170 0.001 0.000 0.293 71 I C -0.407 175.675 176.117 -0.059 0.000 1.020 71 I CA -1.107 60.121 61.300 -0.120 0.000 1.088 71 I CB 1.901 39.859 38.000 -0.071 0.000 1.267 71 I HN 0.551 nan 8.210 nan 0.000 0.430 72 N N 7.605 126.287 118.700 -0.030 0.000 2.406 72 N HA 0.237 4.977 4.740 0.001 0.000 0.251 72 N C -2.070 173.486 175.510 0.076 0.000 1.069 72 N CA -1.940 51.127 53.050 0.028 0.000 0.947 72 N CB 1.691 40.181 38.487 0.005 0.000 1.111 72 N HN 0.241 nan 8.380 nan 0.000 0.497 73 P HA -0.109 nan 4.420 nan 0.000 0.219 73 P C 0.854 178.290 177.300 0.227 0.000 1.146 73 P CA 0.993 64.317 63.100 0.375 0.000 0.808 73 P CB 0.514 32.509 31.700 0.492 0.000 0.779 74 E N -0.422 119.858 120.200 0.133 0.000 2.046 74 E HA -0.122 4.229 4.350 0.001 0.000 0.190 74 E C 1.807 178.416 176.600 0.015 0.000 0.982 74 E CA 2.052 58.500 56.400 0.079 0.000 0.800 74 E CB -1.049 28.689 29.700 0.063 0.000 0.756 74 E HN 0.220 nan 8.360 nan 0.000 0.449 75 T N -2.534 112.014 114.554 -0.010 0.000 3.057 75 T HA 0.158 4.509 4.350 0.001 0.000 0.254 75 T C 0.703 175.340 174.700 -0.106 0.000 1.094 75 T CA 0.447 62.518 62.100 -0.047 0.000 1.088 75 T CB -0.130 68.718 68.868 -0.034 0.000 0.934 75 T HN 0.216 nan 8.240 nan 0.000 0.497 76 K N 0.804 121.120 120.400 -0.139 0.000 3.281 76 K HA -0.162 4.158 4.320 0.001 0.000 0.295 76 K C -0.040 176.446 176.600 -0.191 0.000 1.233 76 K CA 0.745 56.878 56.287 -0.256 0.000 0.866 76 K CB -1.521 30.751 32.500 -0.379 0.000 1.265 76 K HN 0.760 nan 8.250 nan 0.000 0.482 77 E N 1.179 121.308 120.200 -0.118 0.000 2.338 77 E HA 0.251 4.601 4.350 0.001 0.000 0.272 77 E C -0.449 176.098 176.600 -0.088 0.000 1.029 77 E CA -0.197 56.148 56.400 -0.091 0.000 0.872 77 E CB 0.579 30.245 29.700 -0.057 0.000 1.015 77 E HN 0.178 nan 8.360 nan 0.000 0.417 78 I N 4.616 125.139 120.570 -0.079 0.000 2.404 78 I HA 0.350 4.520 4.170 0.001 0.000 0.293 78 I C 0.031 176.153 176.117 0.007 0.000 0.992 78 I CA -0.865 60.403 61.300 -0.054 0.000 1.149 78 I CB 1.378 39.324 38.000 -0.090 0.000 1.315 78 I HN 0.264 nan 8.210 nan 0.000 0.446 79 K N 4.909 125.332 120.400 0.039 0.000 2.340 79 K HA 0.521 4.841 4.320 0.001 0.000 0.244 79 K C -0.636 176.033 176.600 0.116 0.000 0.973 79 K CA -0.947 55.376 56.287 0.059 0.000 0.828 79 K CB 2.476 34.990 32.500 0.023 0.000 1.226 79 K HN 0.347 nan 8.250 nan 0.000 0.437 80 R N 3.370 123.912 120.500 0.070 0.000 2.564 80 R HA 0.203 4.544 4.340 0.001 0.000 0.282 80 R C -1.776 174.515 176.300 -0.015 0.000 1.573 80 R CA -1.719 54.359 56.100 -0.037 0.000 1.588 80 R CB 0.203 30.465 30.300 -0.062 0.000 1.154 80 R HN 0.419 nan 8.270 nan 0.000 0.606 81 P HA -0.135 nan 4.420 nan 0.000 0.215 81 P C 0.138 177.617 177.300 0.298 0.000 1.157 81 P CA 1.375 64.599 63.100 0.205 0.000 0.874 81 P CB 0.063 31.983 31.700 0.367 0.000 0.790 82 F N -3.462 116.472 119.950 -0.027 0.000 2.831 82 F HA 0.654 5.181 4.527 0.001 0.000 0.318 82 F C -1.697 174.062 175.800 -0.069 0.000 1.174 82 F CA -1.800 56.177 58.000 -0.037 0.000 0.918 82 F CB 0.689 39.683 39.000 -0.009 0.000 1.364 82 F HN -0.365 nan 8.300 nan 0.000 0.475 83 V N 1.353 121.287 119.914 0.033 0.000 2.604 83 V HA 0.540 4.661 4.120 0.001 0.000 0.305 83 V C -0.044 176.085 176.094 0.058 0.000 1.043 83 V CA -0.880 61.363 62.300 -0.095 0.000 0.888 83 V CB 1.485 33.275 31.823 -0.054 0.000 0.995 83 V HN 1.001 nan 8.190 nan 0.000 0.429 84 S N 2.767 118.457 115.700 -0.016 0.000 2.552 84 S HA 0.015 4.485 4.470 0.001 0.000 0.289 84 S C 1.220 175.794 174.600 -0.042 0.000 1.304 84 S CA -0.129 58.112 58.200 0.069 0.000 1.063 84 S CB 0.095 63.312 63.200 0.028 0.000 0.848 84 S HN 0.952 nan 8.310 nan 0.000 0.499 85 H N 2.968 121.876 119.070 -0.271 0.000 2.539 85 H HA 0.381 4.938 4.556 0.001 0.000 0.269 85 H C -0.283 174.842 175.328 -0.339 0.000 0.980 85 H CA -0.227 55.647 56.048 -0.290 0.000 1.152 85 H CB 0.043 29.598 29.762 -0.346 0.000 1.407 85 H HN 0.279 nan 8.280 nan 0.000 0.564 86 K N 1.429 121.343 120.400 -0.810 0.000 2.207 86 K HA 0.569 4.889 4.320 0.001 0.000 0.255 86 K C -0.243 176.102 176.600 -0.424 0.000 0.941 86 K CA -0.750 55.058 56.287 -0.798 0.000 0.825 86 K CB 2.716 34.267 32.500 -1.582 0.000 1.119 86 K HN 0.231 nan 8.250 nan 0.000 0.430 87 A N 2.857 125.517 122.820 -0.267 0.000 2.462 87 A HA 0.142 4.463 4.320 0.001 0.000 0.243 87 A C 0.193 177.735 177.584 -0.070 0.000 1.076 87 A CA -0.067 51.889 52.037 -0.135 0.000 0.773 87 A CB -0.262 18.661 19.000 -0.129 0.000 1.010 87 A HN 0.858 nan 8.150 nan 0.000 0.493 88 N N 0.063 118.745 118.700 -0.030 0.000 2.671 88 N HA -0.110 4.631 4.740 0.001 0.000 0.261 88 N C -2.617 172.924 175.510 0.051 0.000 1.053 88 N CA 1.106 54.174 53.050 0.030 0.000 0.732 88 N CB -1.453 37.008 38.487 -0.044 0.000 0.887 88 N HN 0.593 nan 8.380 nan 0.000 0.546 89 P HA 0.219 nan 4.420 nan 0.000 0.275 89 P C 0.074 177.356 177.300 -0.030 0.000 1.228 89 P CA -0.117 63.012 63.100 0.048 0.000 0.786 89 P CB 1.329 33.040 31.700 0.019 0.000 0.927 90 A N 1.465 124.251 122.820 -0.057 0.000 2.600 90 A HA 0.637 4.957 4.320 0.001 0.000 0.252 90 A C 0.452 177.994 177.584 -0.071 0.000 1.200 90 A CA 0.394 52.372 52.037 -0.098 0.000 0.981 90 A CB 0.208 19.102 19.000 -0.177 0.000 1.207 90 A HN 0.710 nan 8.150 nan 0.000 0.577 91 A N -0.339 122.436 122.820 -0.075 0.000 2.605 91 A HA 0.702 5.022 4.320 0.001 0.000 0.294 91 A C -1.594 175.929 177.584 -0.102 0.000 1.062 91 A CA -0.309 51.688 52.037 -0.067 0.000 0.682 91 A CB 0.703 19.700 19.000 -0.005 0.000 1.278 91 A HN 0.290 nan 8.150 nan 0.000 0.410 92 I N 1.124 121.636 120.570 -0.097 0.000 2.447 92 I HA 0.459 4.630 4.170 0.001 0.000 0.287 92 I C -0.749 175.347 176.117 -0.035 0.000 1.023 92 I CA -0.681 60.567 61.300 -0.086 0.000 1.083 92 I CB 2.252 40.206 38.000 -0.077 0.000 1.245 92 I HN 0.486 nan 8.210 nan 0.000 0.434 93 K N 6.412 126.814 120.400 0.004 0.000 2.463 93 K HA 0.612 4.933 4.320 0.001 0.000 0.255 93 K C -0.922 175.804 176.600 0.211 0.000 0.942 93 K CA -0.307 56.031 56.287 0.085 0.000 0.814 93 K CB 1.788 34.272 32.500 -0.027 0.000 1.122 93 K HN 0.438 nan 8.250 nan 0.000 0.425 94 I N 3.237 123.901 120.570 0.157 0.000 2.395 94 I HA 0.176 4.347 4.170 0.001 0.000 0.289 94 I C 0.671 176.832 176.117 0.073 0.000 1.023 94 I CA -0.757 60.605 61.300 0.102 0.000 1.350 94 I CB 0.788 38.753 38.000 -0.058 0.000 1.409 94 I HN 0.526 nan 8.210 nan 0.000 0.507 95 H N 5.960 124.987 119.070 -0.072 0.000 2.607 95 H HA 0.085 4.641 4.556 0.001 0.000 0.367 95 H C 0.757 175.805 175.328 -0.466 0.000 1.181 95 H CA 0.190 56.002 56.048 -0.395 0.000 1.402 95 H CB 1.297 30.959 29.762 -0.166 0.000 1.474 95 H HN 0.597 nan 8.280 nan 0.000 0.596 96 K N 1.217 121.062 120.400 -0.925 0.000 2.211 96 K HA -0.162 4.159 4.320 0.001 0.000 0.204 96 K C 0.734 177.204 176.600 -0.216 0.000 1.047 96 K CA 1.945 57.732 56.287 -0.832 0.000 0.935 96 K CB 0.050 31.707 32.500 -1.404 0.000 0.728 96 K HN 0.622 nan 8.250 nan 0.000 0.452 97 D N -1.640 118.848 120.400 0.147 0.000 2.328 97 D HA 0.056 4.697 4.640 0.001 0.000 0.226 97 D C 1.045 177.340 176.300 -0.008 0.000 1.066 97 D CA 0.712 54.723 54.000 0.018 0.000 0.861 97 D CB 0.340 41.108 40.800 -0.053 0.000 0.912 97 D HN 0.359 nan 8.370 nan 0.000 0.521 98 G N 0.046 108.843 108.800 -0.005 0.000 2.241 98 G HA2 -0.316 3.644 3.960 0.001 0.000 0.244 98 G HA3 -0.316 3.644 3.960 0.001 0.000 0.244 98 G C 0.436 175.343 174.900 0.011 0.000 0.998 98 G CA -0.122 44.971 45.100 -0.012 0.000 0.621 98 G HN 0.456 nan 8.290 nan 0.000 0.519 99 R N -0.284 120.263 120.500 0.078 0.000 2.643 99 R HA 0.473 4.813 4.340 0.001 0.000 0.270 99 R C -0.152 176.258 176.300 0.183 0.000 1.061 99 R CA -0.277 55.887 56.100 0.108 0.000 1.107 99 R CB 0.367 30.767 30.300 0.167 0.000 0.999 99 R HN 0.137 nan 8.270 nan 0.000 0.460 100 L N 3.518 124.773 121.223 0.054 0.000 2.275 100 L HA 0.302 4.643 4.340 0.001 0.000 0.288 100 L C -0.710 176.199 176.870 0.064 0.000 1.046 100 L CA 0.285 55.144 54.840 0.031 0.000 0.805 100 L CB 0.658 42.654 42.059 -0.105 0.000 1.193 100 L HN 0.368 nan 8.230 nan 0.000 0.426 101 F N 3.275 123.160 119.950 -0.109 0.000 2.404 101 F HA 0.490 5.018 4.527 0.001 0.000 0.354 101 F C 0.056 175.639 175.800 -0.362 0.000 1.122 101 F CA -0.768 57.096 58.000 -0.226 0.000 1.080 101 F CB 1.510 40.393 39.000 -0.195 0.000 1.131 101 F HN 0.005 nan 8.300 nan 0.000 0.471 102 V N 3.663 123.265 119.914 -0.520 0.000 2.357 102 V HA 0.283 4.404 4.120 0.001 0.000 0.284 102 V C -0.333 175.527 176.094 -0.391 0.000 1.018 102 V CA -0.896 61.064 62.300 -0.567 0.000 0.841 102 V CB 1.166 32.354 31.823 -1.057 0.000 0.991 102 V HN 0.809 nan 8.190 nan 0.000 0.437 103 C N 6.185 125.350 119.300 -0.224 0.000 2.452 103 C HA 0.716 5.177 4.460 0.001 0.000 0.379 103 C C -0.156 174.806 174.990 -0.048 0.000 1.275 103 C CA -0.692 58.212 59.018 -0.190 0.000 2.056 103 C CB -0.665 26.968 27.740 -0.179 0.000 2.506 103 C HN 0.881 nan 8.230 nan 0.000 0.560 104 Y N 0.044 120.260 120.300 -0.141 0.000 2.553 104 Y HA 0.671 5.221 4.550 0.001 0.000 0.347 104 Y C -0.134 175.721 175.900 -0.074 0.000 1.019 104 Y CA -1.442 56.600 58.100 -0.096 0.000 1.032 104 Y CB 0.484 38.911 38.460 -0.054 0.000 1.284 104 Y HN 0.424 nan 8.280 nan 0.000 0.466 105 L N 2.552 123.808 121.223 0.055 0.000 2.529 105 L HA 0.360 4.700 4.340 0.001 0.000 0.223 105 L C 1.573 178.428 176.870 -0.025 0.000 1.113 105 L CA 0.503 55.361 54.840 0.029 0.000 0.861 105 L CB -0.531 41.619 42.059 0.152 0.000 1.012 105 L HN 1.207 nan 8.230 nan 0.000 0.461 106 G N 2.245 111.065 108.800 0.033 0.000 2.611 106 G HA2 -0.439 3.521 3.960 0.001 0.000 0.301 106 G HA3 -0.439 3.521 3.960 0.001 0.000 0.301 106 G C 0.434 175.140 174.900 -0.324 0.000 1.233 106 G CA 0.571 45.652 45.100 -0.032 0.000 0.993 106 G HN 0.535 nan 8.290 nan 0.000 0.553 107 D N 0.477 120.760 120.400 -0.193 0.000 2.324 107 D HA 0.274 4.915 4.640 0.001 0.000 0.235 107 D C 1.372 177.634 176.300 -0.063 0.000 1.095 107 D CA 0.718 54.598 54.000 -0.200 0.000 0.871 107 D CB -0.583 40.198 40.800 -0.031 0.000 0.906 107 D HN 0.930 nan 8.370 nan 0.000 0.522 108 F N -1.004 119.023 119.950 0.130 0.000 2.748 108 F HA -0.337 4.191 4.527 0.001 0.000 0.370 108 F C 1.627 177.511 175.800 0.140 0.000 0.620 108 F CA 1.116 59.213 58.000 0.162 0.000 1.233 108 F CB -1.291 37.808 39.000 0.166 0.000 1.708 108 F HN 0.124 nan 8.300 nan 0.000 0.298 109 K N -0.553 119.987 120.400 0.234 0.000 2.325 109 K HA 0.239 4.559 4.320 0.001 0.000 0.203 109 K C 1.606 178.272 176.600 0.111 0.000 1.128 109 K CA 1.142 57.528 56.287 0.165 0.000 0.931 109 K CB 0.576 33.153 32.500 0.128 0.000 1.125 109 K HN 0.265 nan 8.250 nan 0.000 0.487 110 S N -0.751 114.995 115.700 0.078 0.000 2.389 110 S HA -0.063 4.407 4.470 0.001 0.000 0.261 110 S C 0.923 175.534 174.600 0.018 0.000 0.992 110 S CA -0.036 58.186 58.200 0.037 0.000 1.497 110 S CB -0.065 63.139 63.200 0.008 0.000 1.217 110 S HN 0.138 nan 8.310 nan 0.000 0.633 111 T N 0.606 115.177 114.554 0.028 0.000 3.393 111 T HA 0.559 4.910 4.350 0.001 0.000 0.248 111 T C 0.828 175.562 174.700 0.055 0.000 0.992 111 T CA 0.238 62.359 62.100 0.034 0.000 0.929 111 T CB -0.205 68.684 68.868 0.035 0.000 1.065 111 T HN 0.574 nan 8.240 nan 0.000 0.597 112 G N -0.672 108.110 108.800 -0.029 0.000 2.535 112 G HA2 0.737 4.698 3.960 0.001 0.000 0.303 112 G HA3 0.737 4.698 3.960 0.001 0.000 0.303 112 G C 0.004 174.586 174.900 -0.531 0.000 1.237 112 G CA -0.361 44.591 45.100 -0.247 0.000 0.986 112 G HN 0.779 nan 8.290 nan 0.000 0.494 113 G N -1.694 106.363 108.800 -1.239 0.000 2.356 113 G HA2 0.444 4.405 3.960 0.001 0.000 0.281 113 G HA3 0.444 4.405 3.960 0.001 0.000 0.281 113 G C -1.788 172.508 174.900 -1.008 0.000 1.246 113 G CA -0.708 43.840 45.100 -0.920 0.000 0.889 113 G HN 0.794 nan 8.290 nan 0.000 0.486 114 I N 0.892 121.217 120.570 -0.410 0.000 2.571 114 I HA 0.506 4.677 4.170 0.001 0.000 0.289 114 I C -0.964 175.186 176.117 0.056 0.000 1.115 114 I CA -0.692 60.489 61.300 -0.198 0.000 1.045 114 I CB 2.092 39.899 38.000 -0.321 0.000 1.238 114 I HN 0.632 nan 8.210 nan 0.000 0.424 115 F N 4.510 124.484 119.950 0.039 0.000 2.579 115 F HA 0.996 5.523 4.527 0.001 0.000 0.324 115 F C -0.500 175.145 175.800 -0.259 0.000 1.058 115 F CA -0.817 57.144 58.000 -0.066 0.000 0.944 115 F CB 1.491 40.520 39.000 0.048 0.000 1.245 115 F HN 0.407 nan 8.300 nan 0.000 0.477 116 A N 1.397 124.128 122.820 -0.148 0.000 2.384 116 A HA 1.023 5.343 4.320 0.001 0.000 0.312 116 A C -1.036 176.529 177.584 -0.031 0.000 1.113 116 A CA -0.291 51.478 52.037 -0.446 0.000 0.779 116 A CB 1.218 19.633 19.000 -0.975 0.000 1.307 116 A HN 1.979 nan 8.150 nan 0.000 0.436 117 A N -0.158 122.619 122.820 -0.071 0.000 2.586 117 A HA 0.799 5.120 4.320 0.001 0.000 0.290 117 A C -0.031 177.484 177.584 -0.114 0.000 1.086 117 A CA 0.137 52.133 52.037 -0.069 0.000 0.665 117 A CB 0.170 19.151 19.000 -0.032 0.000 1.279 117 A HN 2.060 nan 8.150 nan 0.000 0.423 118 T N -1.556 112.896 114.554 -0.170 0.000 2.816 118 T HA 0.395 4.745 4.350 0.001 0.000 0.282 118 T C 0.968 175.591 174.700 -0.129 0.000 0.993 118 T CA 0.499 62.525 62.100 -0.123 0.000 0.994 118 T CB 0.700 69.501 68.868 -0.111 0.000 1.025 118 T HN 0.933 nan 8.240 nan 0.000 0.529 119 E N 0.741 120.926 120.200 -0.025 0.000 2.331 119 E HA -0.188 4.162 4.350 0.001 0.000 0.199 119 E C 1.073 177.810 176.600 0.228 0.000 1.008 119 E CA 0.939 57.419 56.400 0.134 0.000 0.843 119 E CB -0.316 29.537 29.700 0.256 0.000 0.761 119 E HN 0.567 nan 8.360 nan 0.000 0.507 120 N N 0.317 119.012 118.700 -0.007 0.000 2.280 120 N HA 0.065 4.806 4.740 0.001 0.000 0.192 120 N C 0.891 176.181 175.510 -0.367 0.000 1.109 120 N CA 0.818 53.848 53.050 -0.034 0.000 0.855 120 N CB 1.324 39.794 38.487 -0.028 0.000 0.974 120 N HN 0.427 nan 8.380 nan 0.000 0.482 121 G N 1.016 109.235 108.800 -0.969 0.000 2.141 121 G HA2 -0.193 3.767 3.960 0.001 0.000 0.242 121 G HA3 -0.193 3.767 3.960 0.001 0.000 0.242 121 G C -0.415 174.093 174.900 -0.653 0.000 0.982 121 G CA -0.121 44.068 45.100 -1.519 0.000 0.662 121 G HN 0.255 nan 8.290 nan 0.000 0.527 122 D N 0.344 120.497 120.400 -0.411 0.000 2.437 122 D HA 0.424 5.064 4.640 0.001 0.000 0.259 122 D C 0.871 177.040 176.300 -0.219 0.000 1.118 122 D CA -0.354 53.489 54.000 -0.261 0.000 1.017 122 D CB 0.277 40.973 40.800 -0.174 0.000 1.120 122 D HN 0.077 nan 8.370 nan 0.000 0.541 123 N N 0.114 118.712 118.700 -0.170 0.000 2.725 123 N HA -0.187 4.553 4.740 0.001 0.000 0.251 123 N C -0.528 174.899 175.510 -0.139 0.000 1.031 123 N CA 0.372 53.342 53.050 -0.132 0.000 0.720 123 N CB -1.581 36.846 38.487 -0.100 0.000 0.930 123 N HN 0.404 nan 8.380 nan 0.000 0.543 124 L N 0.446 121.555 121.223 -0.190 0.000 2.513 124 L HA -0.004 4.336 4.340 0.001 0.000 0.272 124 L C 1.146 177.952 176.870 -0.108 0.000 1.187 124 L CA 0.496 55.222 54.840 -0.190 0.000 0.895 124 L CB 0.276 42.078 42.059 -0.429 0.000 1.147 124 L HN 0.287 nan 8.230 nan 0.000 0.483 125 Q N 2.010 121.795 119.800 -0.025 0.000 2.345 125 Q HA 0.430 4.770 4.340 0.001 0.000 0.275 125 Q C -1.741 174.284 176.000 0.043 0.000 1.063 125 Q CA -1.069 54.728 55.803 -0.010 0.000 0.819 125 Q CB 2.573 31.293 28.738 -0.030 0.000 1.356 125 Q HN 0.378 nan 8.270 nan 0.000 0.418 126 D N 3.088 123.518 120.400 0.051 0.000 2.316 126 D HA 0.180 4.820 4.640 0.001 0.000 0.245 126 D C 0.708 177.025 176.300 0.028 0.000 1.171 126 D CA -0.203 53.844 54.000 0.079 0.000 0.856 126 D CB 1.400 42.249 40.800 0.082 0.000 1.090 126 D HN 0.491 nan 8.370 nan 0.000 0.476 127 I N 1.672 122.223 120.570 -0.031 0.000 2.512 127 I HA 0.041 4.212 4.170 0.001 0.000 0.247 127 I C 0.903 177.005 176.117 -0.024 0.000 1.094 127 I CA 0.724 61.965 61.300 -0.098 0.000 1.427 127 I CB 0.081 37.925 38.000 -0.260 0.000 1.149 127 I HN 0.265 nan 8.210 nan 0.000 0.438 128 I N 2.008 122.550 120.570 -0.047 0.000 2.439 128 I HA 0.248 4.419 4.170 0.001 0.000 0.283 128 I C 0.256 176.363 176.117 -0.015 0.000 1.023 128 I CA -0.672 60.591 61.300 -0.062 0.000 1.100 128 I CB 1.197 39.050 38.000 -0.244 0.000 1.238 128 I HN 0.148 nan 8.210 nan 0.000 0.445 129 E N 4.106 124.327 120.200 0.036 0.000 2.418 129 E HA -0.029 4.321 4.350 0.001 0.000 0.261 129 E C 0.293 176.924 176.600 0.053 0.000 1.070 129 E CA -0.122 56.317 56.400 0.064 0.000 0.931 129 E CB 1.279 31.012 29.700 0.055 0.000 0.954 129 E HN 0.533 nan 8.360 nan 0.000 0.439 130 D N 2.437 122.897 120.400 0.100 0.000 2.202 130 D HA -0.123 4.517 4.640 0.001 0.000 0.214 130 D C 1.742 178.068 176.300 0.044 0.000 0.967 130 D CA 0.966 55.020 54.000 0.091 0.000 0.871 130 D CB -0.300 40.650 40.800 0.251 0.000 1.020 130 D HN 0.341 nan 8.370 nan 0.000 0.474 131 L N 1.114 122.362 121.223 0.041 0.000 2.313 131 L HA 0.027 4.368 4.340 0.001 0.000 0.214 131 L C 2.215 179.084 176.870 -0.002 0.000 1.119 131 L CA 1.133 55.982 54.840 0.016 0.000 0.809 131 L CB -0.386 41.683 42.059 0.016 0.000 0.933 131 L HN 0.113 nan 8.230 nan 0.000 0.449 132 S N -1.803 113.898 115.700 0.002 0.000 2.593 132 S HA 0.033 4.503 4.470 0.001 0.000 0.217 132 S C 0.831 175.407 174.600 -0.040 0.000 0.966 132 S CA -0.020 58.174 58.200 -0.010 0.000 0.914 132 S CB -0.536 62.668 63.200 0.007 0.000 0.776 132 S HN 0.446 nan 8.310 nan 0.000 0.523 133 T N -2.795 111.723 114.554 -0.059 0.000 2.907 133 T HA 0.803 5.154 4.350 0.001 0.000 0.292 133 T C 0.571 175.135 174.700 -0.227 0.000 1.043 133 T CA -0.355 61.644 62.100 -0.168 0.000 1.003 133 T CB 1.694 70.536 68.868 -0.044 0.000 1.084 133 T HN 0.093 nan 8.240 nan 0.000 0.483 134 A N 0.607 123.167 122.820 -0.432 0.000 2.218 134 A HA 0.338 4.658 4.320 0.001 0.000 0.209 134 A C 0.196 177.649 177.584 -0.218 0.000 1.168 134 A CA -0.305 51.558 52.037 -0.290 0.000 0.804 134 A CB -0.819 18.015 19.000 -0.277 0.000 0.834 134 A HN 0.815 nan 8.150 nan 0.000 0.482 135 Y N -1.488 118.779 120.300 -0.054 0.000 2.397 135 Y HA 0.313 4.864 4.550 0.001 0.000 0.335 135 Y C 0.458 176.326 175.900 -0.053 0.000 1.213 135 Y CA -0.598 57.477 58.100 -0.041 0.000 1.391 135 Y CB 0.385 38.788 38.460 -0.094 0.000 1.293 135 Y HN 0.071 nan 8.280 nan 0.000 0.557 136 C N 4.681 124.102 119.300 0.200 0.000 2.455 136 C HA 0.467 4.927 4.460 0.001 0.000 0.321 136 C C -0.168 174.906 174.990 0.139 0.000 1.102 136 C CA -1.121 57.973 59.018 0.128 0.000 1.413 136 C CB -1.192 26.694 27.740 0.244 0.000 1.952 136 C HN 0.624 nan 8.230 nan 0.000 0.428 137 I N 2.666 123.198 120.570 -0.062 0.000 2.315 137 I HA 0.186 4.356 4.170 0.001 0.000 0.291 137 I C 0.834 176.906 176.117 -0.074 0.000 1.006 137 I CA 0.320 61.580 61.300 -0.065 0.000 1.265 137 I CB 1.263 39.046 38.000 -0.363 0.000 1.387 137 I HN 0.605 nan 8.210 nan 0.000 0.475 138 D N 3.255 123.662 120.400 0.011 0.000 2.277 138 D HA 0.010 4.651 4.640 0.001 0.000 0.209 138 D C 0.159 176.433 176.300 -0.044 0.000 0.970 138 D CA 0.924 54.852 54.000 -0.120 0.000 0.874 138 D CB 0.629 41.307 40.800 -0.203 0.000 0.982 138 D HN 0.540 nan 8.370 nan 0.000 0.504 139 D N -1.289 119.139 120.400 0.047 0.000 2.692 139 D HA 0.346 4.987 4.640 0.001 0.000 0.290 139 D C -1.212 175.144 176.300 0.093 0.000 1.281 139 D CA -0.514 53.522 54.000 0.060 0.000 0.804 139 D CB 1.392 42.253 40.800 0.101 0.000 1.331 139 D HN 0.100 nan 8.370 nan 0.000 0.432 140 M N -0.848 118.781 119.600 0.049 0.000 2.773 140 M HA 0.687 5.168 4.480 0.001 0.000 0.270 140 M C -1.910 174.396 176.300 0.011 0.000 1.238 140 M CA -0.939 54.384 55.300 0.038 0.000 0.832 140 M CB 2.380 34.848 32.600 -0.220 0.000 1.672 140 M HN 0.110 nan 8.290 nan 0.000 0.480 141 V N 1.698 121.641 119.914 0.048 0.000 2.752 141 V HA 0.584 4.705 4.120 0.001 0.000 0.302 141 V C -1.858 174.315 176.094 0.132 0.000 1.133 141 V CA -0.384 61.980 62.300 0.108 0.000 0.919 141 V CB 2.142 34.101 31.823 0.226 0.000 1.026 141 V HN 0.774 nan 8.190 nan 0.000 0.429 142 F N 4.970 124.990 119.950 0.115 0.000 2.399 142 F HA 0.497 5.025 4.527 0.001 0.000 0.342 142 F C 0.747 176.533 175.800 -0.024 0.000 1.106 142 F CA -0.149 57.816 58.000 -0.059 0.000 1.196 142 F CB 0.926 39.700 39.000 -0.377 0.000 1.163 142 F HN 0.762 nan 8.300 nan 0.000 0.547 143 D N -0.645 119.846 120.400 0.152 0.000 2.432 143 D HA 0.178 4.819 4.640 0.001 0.000 0.258 143 D C 0.901 177.159 176.300 -0.071 0.000 1.146 143 D CA -0.478 53.613 54.000 0.152 0.000 1.015 143 D CB 0.366 41.313 40.800 0.244 0.000 1.107 143 D HN 0.366 nan 8.370 nan 0.000 0.529 144 S N -0.980 114.767 115.700 0.079 0.000 2.500 144 S HA -0.146 4.324 4.470 0.001 0.000 0.239 144 S C 1.123 175.779 174.600 0.094 0.000 0.989 144 S CA 0.527 58.815 58.200 0.146 0.000 0.951 144 S CB -0.492 62.814 63.200 0.178 0.000 0.759 144 S HN 0.508 nan 8.310 nan 0.000 0.523 145 K N 0.462 120.856 120.400 -0.011 0.000 2.393 145 K HA 0.304 4.625 4.320 0.001 0.000 0.193 145 K C 1.340 177.894 176.600 -0.076 0.000 1.026 145 K CA 0.400 56.695 56.287 0.013 0.000 1.064 145 K CB 0.069 32.597 32.500 0.046 0.000 0.833 145 K HN 0.510 nan 8.250 nan 0.000 0.521 146 G N 1.036 109.578 108.800 -0.430 0.000 2.176 146 G HA2 -0.218 3.743 3.960 0.001 0.000 0.232 146 G HA3 -0.218 3.743 3.960 0.001 0.000 0.232 146 G C 0.404 175.287 174.900 -0.028 0.000 0.986 146 G CA -0.249 44.547 45.100 -0.506 0.000 0.643 146 G HN 0.484 nan 8.290 nan 0.000 0.522 147 G N -0.241 108.552 108.800 -0.012 0.000 2.580 147 G HA2 0.859 4.820 3.960 0.001 0.000 0.278 147 G HA3 0.859 4.820 3.960 0.001 0.000 0.278 147 G C -0.330 174.582 174.900 0.020 0.000 1.212 147 G CA -0.225 44.824 45.100 -0.086 0.000 0.939 147 G HN 1.480 nan 8.290 nan 0.000 0.513 148 F N -2.610 117.080 119.950 -0.433 0.000 2.678 148 F HA 0.631 5.159 4.527 0.001 0.000 0.308 148 F C -1.950 173.626 175.800 -0.373 0.000 1.118 148 F CA -1.986 55.817 58.000 -0.328 0.000 0.959 148 F CB 1.163 39.843 39.000 -0.534 0.000 1.305 148 F HN 0.418 nan 8.300 nan 0.000 0.443 149 Y N 2.637 123.092 120.300 0.260 0.000 2.342 149 Y HA 0.653 5.203 4.550 0.001 0.000 0.334 149 Y C -0.329 175.733 175.900 0.269 0.000 1.067 149 Y CA -1.016 57.188 58.100 0.173 0.000 1.128 149 Y CB 1.569 40.108 38.460 0.131 0.000 1.200 149 Y HN 0.663 nan 8.280 nan 0.000 0.464 150 F N -0.889 119.224 119.950 0.273 0.000 2.593 150 F HA 0.840 5.368 4.527 0.001 0.000 0.320 150 F C -0.606 175.293 175.800 0.165 0.000 1.060 150 F CA -1.262 56.847 58.000 0.181 0.000 0.940 150 F CB 1.360 40.439 39.000 0.131 0.000 1.268 150 F HN 0.370 nan 8.300 nan 0.000 0.475 151 T N -0.543 114.256 114.554 0.408 0.000 2.795 151 T HA 0.305 4.656 4.350 0.001 0.000 0.282 151 T C -1.063 173.904 174.700 0.445 0.000 0.980 151 T CA -0.628 61.658 62.100 0.310 0.000 1.012 151 T CB 1.284 70.294 68.868 0.237 0.000 0.936 151 T HN 0.671 nan 8.240 nan 0.000 0.457 152 D N 2.060 122.711 120.400 0.418 0.000 2.380 152 D HA 0.189 4.830 4.640 0.001 0.000 0.230 152 D C -1.065 175.452 176.300 0.362 0.000 1.154 152 D CA -1.062 53.211 54.000 0.455 0.000 0.859 152 D CB 0.121 41.252 40.800 0.551 0.000 1.045 152 D HN 0.527 nan 8.370 nan 0.000 0.495 153 F N 5.165 125.223 119.950 0.180 0.000 2.626 153 F HA 0.293 4.820 4.527 0.001 0.000 0.353 153 F C 0.135 176.018 175.800 0.139 0.000 1.230 153 F CA -0.197 57.884 58.000 0.134 0.000 1.298 153 F CB -0.284 38.790 39.000 0.123 0.000 1.670 153 F HN 0.147 nan 8.300 nan 0.000 0.633 154 R N 1.513 122.056 120.500 0.072 0.000 2.808 154 R HA 0.728 5.068 4.340 0.001 0.000 0.272 154 R C 0.114 176.393 176.300 -0.036 0.000 0.995 154 R CA -0.632 55.501 56.100 0.054 0.000 0.917 154 R CB 1.822 32.193 30.300 0.118 0.000 1.217 154 R HN 0.593 nan 8.270 nan 0.000 0.471 155 G N 0.515 109.305 108.800 -0.017 0.000 2.545 155 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 155 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 155 G C -1.351 173.548 174.900 -0.002 0.000 1.314 155 G CA 0.014 45.058 45.100 -0.095 0.000 0.906 155 G HN 0.801 nan 8.290 nan 0.000 0.563 156 Y N -3.838 116.439 120.300 -0.039 0.000 2.871 156 Y HA 0.616 5.166 4.550 0.001 0.000 0.331 156 Y C 1.625 177.518 175.900 -0.012 0.000 1.378 156 Y CA 0.408 58.485 58.100 -0.038 0.000 1.079 156 Y CB 0.121 38.569 38.460 -0.019 0.000 1.441 156 Y HN 1.802 nan 8.280 nan 0.000 0.446 157 S N 0.293 116.168 115.700 0.291 0.000 2.427 157 S HA -0.359 4.112 4.470 0.001 0.000 0.261 157 S C 1.462 176.124 174.600 0.103 0.000 1.091 157 S CA 2.882 61.191 58.200 0.183 0.000 1.251 157 S CB -1.909 61.410 63.200 0.199 0.000 1.160 157 S HN 1.357 nan 8.310 nan 0.000 0.436 158 T N -1.961 112.680 114.554 0.144 0.000 3.163 158 T HA 0.326 4.677 4.350 0.001 0.000 0.252 158 T C 0.247 174.860 174.700 -0.145 0.000 1.056 158 T CA 0.157 62.279 62.100 0.036 0.000 0.947 158 T CB -0.551 68.386 68.868 0.114 0.000 1.016 158 T HN 0.433 nan 8.240 nan 0.000 0.554 159 N N 2.626 121.063 118.700 -0.439 0.000 2.841 159 N HA 0.311 5.052 4.740 0.001 0.000 0.257 159 N C -2.947 172.344 175.510 -0.366 0.000 1.396 159 N CA -2.197 50.517 53.050 -0.560 0.000 0.823 159 N CB 1.391 39.136 38.487 -1.237 0.000 1.162 159 N HN 0.068 nan 8.380 nan 0.000 0.503 160 P HA 0.070 nan 4.420 nan 0.000 0.235 160 P C 0.543 177.800 177.300 -0.071 0.000 1.765 160 P CA 0.017 63.055 63.100 -0.102 0.000 1.034 160 P CB -0.014 31.653 31.700 -0.054 0.000 1.984 161 L N 0.013 121.189 121.223 -0.078 0.000 2.313 161 L HA 0.087 4.428 4.340 0.001 0.000 0.214 161 L C 1.769 178.669 176.870 0.050 0.000 1.119 161 L CA 0.422 55.252 54.840 -0.016 0.000 0.809 161 L CB -0.587 41.460 42.059 -0.020 0.000 0.933 161 L HN 0.245 nan 8.230 nan 0.000 0.449 162 G N -0.579 108.241 108.800 0.034 0.000 2.611 162 G HA2 0.493 4.454 3.960 0.001 0.000 0.273 162 G HA3 0.493 4.454 3.960 0.001 0.000 0.273 162 G C -0.050 174.902 174.900 0.086 0.000 1.305 162 G CA 0.429 45.584 45.100 0.092 0.000 1.010 162 G HN 0.309 nan 8.290 nan 0.000 0.509 163 G N -2.919 105.945 108.800 0.107 0.000 2.323 163 G HA2 0.494 4.455 3.960 0.001 0.000 0.291 163 G HA3 0.494 4.455 3.960 0.001 0.000 0.291 163 G C -1.976 172.873 174.900 -0.084 0.000 1.278 163 G CA -0.088 44.981 45.100 -0.052 0.000 0.860 163 G HN 1.160 nan 8.290 nan 0.000 0.504 164 V N 0.263 119.952 119.914 -0.375 0.000 2.656 164 V HA 0.753 4.873 4.120 0.001 0.000 0.307 164 V C -1.329 174.345 176.094 -0.700 0.000 1.051 164 V CA -0.659 61.437 62.300 -0.340 0.000 0.893 164 V CB 1.495 33.201 31.823 -0.194 0.000 0.999 164 V HN 0.682 nan 8.190 nan 0.000 0.426 165 Y N 2.646 122.588 120.300 -0.597 0.000 2.536 165 Y HA 0.622 5.173 4.550 0.001 0.000 0.347 165 Y C -0.763 174.847 175.900 -0.484 0.000 1.000 165 Y CA -1.036 56.698 58.100 -0.610 0.000 1.051 165 Y CB 1.855 39.725 38.460 -0.983 0.000 1.259 165 Y HN 0.632 nan 8.280 nan 0.000 0.468 166 Y N 1.360 121.491 120.300 -0.282 0.000 2.352 166 Y HA 0.720 5.270 4.550 0.001 0.000 0.339 166 Y C -1.295 174.374 175.900 -0.384 0.000 0.992 166 Y CA -1.279 56.550 58.100 -0.452 0.000 1.100 166 Y CB 1.173 39.345 38.460 -0.480 0.000 1.192 166 Y HN 0.392 nan 8.280 nan 0.000 0.458 167 V N 6.344 125.470 119.914 -1.315 0.000 2.417 167 V HA 0.323 4.444 4.120 0.001 0.000 0.291 167 V C -0.222 175.139 176.094 -1.221 0.000 1.024 167 V CA -0.829 60.829 62.300 -1.070 0.000 0.861 167 V CB 1.353 32.389 31.823 -1.311 0.000 0.985 167 V HN 0.940 nan 8.190 nan 0.000 0.436 168 S N 5.117 120.457 115.700 -0.600 0.000 2.576 168 S HA 0.173 4.643 4.470 0.001 0.000 0.272 168 S C -1.723 172.747 174.600 -0.216 0.000 1.352 168 S CA -0.656 57.351 58.200 -0.322 0.000 1.021 168 S CB 0.534 63.681 63.200 -0.088 0.000 0.887 168 S HN 0.557 nan 8.310 nan 0.000 0.542 169 P HA -0.155 nan 4.420 nan 0.000 0.217 169 P C 0.739 177.746 177.300 -0.489 0.000 1.148 169 P CA 1.649 64.638 63.100 -0.184 0.000 0.834 169 P CB -0.159 31.489 31.700 -0.087 0.000 0.783 170 D N -2.515 117.685 120.400 -0.333 0.000 2.340 170 D HA -0.082 4.559 4.640 0.001 0.000 0.220 170 D C 0.205 176.358 176.300 -0.246 0.000 1.039 170 D CA -0.204 53.579 54.000 -0.360 0.000 0.866 170 D CB -0.987 39.730 40.800 -0.138 0.000 0.913 170 D HN 0.091 nan 8.370 nan 0.000 0.523 171 F N -0.281 119.686 119.950 0.029 0.000 3.006 171 F HA -0.275 4.252 4.527 0.001 0.000 0.289 171 F C 1.244 177.050 175.800 0.010 0.000 0.772 171 F CA 0.100 58.117 58.000 0.027 0.000 1.162 171 F CB -2.346 36.750 39.000 0.160 0.000 1.382 171 F HN 0.200 nan 8.300 nan 0.000 0.406 172 R N -1.119 119.456 120.500 0.124 0.000 2.265 172 R HA 0.208 4.549 4.340 0.001 0.000 0.194 172 R C 0.375 176.710 176.300 0.057 0.000 0.931 172 R CA 1.057 57.208 56.100 0.085 0.000 1.032 172 R CB 0.381 30.712 30.300 0.052 0.000 0.980 172 R HN 0.197 nan 8.270 nan 0.000 0.497 173 T N 0.869 115.440 114.554 0.029 0.000 2.861 173 T HA 0.416 4.766 4.350 0.001 0.000 0.287 173 T C -0.822 173.873 174.700 -0.009 0.000 1.003 173 T CA -0.481 61.632 62.100 0.022 0.000 0.977 173 T CB 2.858 71.739 68.868 0.022 0.000 0.996 173 T HN -0.263 nan 8.240 nan 0.000 0.448 174 V N 3.275 123.211 119.914 0.037 0.000 2.487 174 V HA 0.590 4.711 4.120 0.001 0.000 0.298 174 V C -0.103 176.056 176.094 0.108 0.000 1.028 174 V CA -0.657 61.672 62.300 0.049 0.000 0.860 174 V CB 1.906 33.800 31.823 0.118 0.000 0.991 174 V HN 1.003 nan 8.190 nan 0.000 0.427 175 T N 7.016 121.636 114.554 0.109 0.000 2.812 175 T HA 0.461 4.812 4.350 0.001 0.000 0.282 175 T C -2.796 171.970 174.700 0.111 0.000 0.990 175 T CA -1.387 60.786 62.100 0.122 0.000 0.960 175 T CB 2.056 70.984 68.868 0.101 0.000 0.948 175 T HN 0.356 nan 8.240 nan 0.000 0.438 176 P HA 0.234 nan 4.420 nan 0.000 0.271 176 P C 0.283 177.465 177.300 -0.197 0.000 1.216 176 P CA -0.351 62.650 63.100 -0.166 0.000 0.771 176 P CB 0.598 32.255 31.700 -0.072 0.000 0.864 177 I N 2.839 123.222 120.570 -0.313 0.000 2.899 177 I HA 0.284 4.455 4.170 0.001 0.000 0.257 177 I C 1.069 177.061 176.117 -0.208 0.000 1.115 177 I CA 0.718 61.910 61.300 -0.180 0.000 1.451 177 I CB -0.254 37.689 38.000 -0.095 0.000 1.251 177 I HN 0.310 nan 8.210 nan 0.000 0.456 178 I N 0.173 120.569 120.570 -0.290 0.000 2.722 178 I HA 0.260 4.431 4.170 0.001 0.000 0.292 178 I C -1.220 174.729 176.117 -0.280 0.000 1.267 178 I CA -0.321 60.840 61.300 -0.233 0.000 1.036 178 I CB 2.188 40.073 38.000 -0.192 0.000 1.281 178 I HN 0.102 nan 8.210 nan 0.000 0.423 179 Q N 3.811 123.496 119.800 -0.191 0.000 2.962 179 Q HA 0.533 4.874 4.340 0.001 0.000 0.282 179 Q C -0.494 175.456 176.000 -0.084 0.000 1.058 179 Q CA -0.963 54.755 55.803 -0.141 0.000 0.854 179 Q CB 1.479 30.163 28.738 -0.089 0.000 1.441 179 Q HN 0.730 nan 8.270 nan 0.000 0.497 180 N N -0.178 118.496 118.700 -0.044 0.000 2.756 180 N HA -0.171 4.570 4.740 0.001 0.000 0.248 180 N C -1.490 173.999 175.510 -0.036 0.000 1.062 180 N CA 0.037 53.069 53.050 -0.030 0.000 0.696 180 N CB -1.061 37.416 38.487 -0.018 0.000 0.946 180 N HN 0.327 nan 8.380 nan 0.000 0.548 181 I N 0.329 120.865 120.570 -0.057 0.000 2.378 181 I HA 0.176 4.347 4.170 0.001 0.000 0.291 181 I C 0.259 176.349 176.117 -0.045 0.000 0.992 181 I CA -0.617 60.640 61.300 -0.071 0.000 1.154 181 I CB 1.774 39.673 38.000 -0.167 0.000 1.315 181 I HN 0.018 nan 8.210 nan 0.000 0.448 182 S N 5.314 121.000 115.700 -0.023 0.000 3.900 182 S HA 0.203 4.673 4.470 0.001 0.000 0.248 182 S C -0.196 174.360 174.600 -0.073 0.000 1.310 182 S CA -0.330 57.844 58.200 -0.043 0.000 0.915 182 S CB -0.485 62.712 63.200 -0.005 0.000 1.588 182 S HN 0.499 nan 8.310 nan 0.000 0.472 183 V N 0.475 120.320 119.914 -0.116 0.000 3.906 183 V HA -0.198 3.923 4.120 0.001 0.000 0.429 183 V C 0.551 176.573 176.094 -0.121 0.000 0.673 183 V CA 0.179 62.336 62.300 -0.238 0.000 1.832 183 V CB -2.392 29.156 31.823 -0.458 0.000 2.254 183 V HN 0.869 nan 8.190 nan 0.000 0.488 184 A N 3.403 126.223 122.820 -0.000 0.000 2.440 184 A HA 0.710 5.030 4.320 0.001 0.000 0.251 184 A C 0.821 178.543 177.584 0.229 0.000 1.089 184 A CA 0.777 52.857 52.037 0.073 0.000 0.779 184 A CB 0.765 19.808 19.000 0.072 0.000 1.022 184 A HN 0.878 nan 8.150 nan 0.000 0.492 185 N N 1.638 120.464 118.700 0.209 0.000 3.419 185 N HA 0.151 4.892 4.740 0.001 0.000 0.224 185 N C 0.846 176.451 175.510 0.158 0.000 1.114 185 N CA 0.902 54.123 53.050 0.286 0.000 1.144 185 N CB -0.016 38.629 38.487 0.264 0.000 1.459 185 N HN 0.736 nan 8.380 nan 0.000 0.632 186 G N 1.094 109.956 108.800 0.103 0.000 2.476 186 G HA2 0.541 4.501 3.960 0.001 0.000 0.269 186 G HA3 0.541 4.501 3.960 0.001 0.000 0.269 186 G C -0.710 174.254 174.900 0.107 0.000 1.195 186 G CA -0.193 44.948 45.100 0.069 0.000 0.843 186 G HN 0.406 nan 8.290 nan 0.000 0.545 187 I N 0.034 120.673 120.570 0.115 0.000 2.787 187 I HA 0.655 4.826 4.170 0.001 0.000 0.294 187 I C -0.903 175.315 176.117 0.168 0.000 1.365 187 I CA -0.711 60.673 61.300 0.141 0.000 1.029 187 I CB 2.035 40.115 38.000 0.134 0.000 1.313 187 I HN 0.871 nan 8.210 nan 0.000 0.431 188 A N 6.965 129.908 122.820 0.205 0.000 2.594 188 A HA 0.716 5.037 4.320 0.001 0.000 0.296 188 A C -2.173 175.560 177.584 0.248 0.000 1.061 188 A CA -0.496 51.687 52.037 0.244 0.000 0.689 188 A CB 1.543 20.699 19.000 0.259 0.000 1.280 188 A HN 0.631 nan 8.150 nan 0.000 0.406 189 L N 1.928 123.274 121.223 0.204 0.000 2.322 189 L HA 0.541 4.882 4.340 0.001 0.000 0.279 189 L C 1.125 178.090 176.870 0.160 0.000 1.036 189 L CA -0.590 54.321 54.840 0.119 0.000 0.807 189 L CB 2.074 44.202 42.059 0.114 0.000 1.226 189 L HN 0.979 nan 8.230 nan 0.000 0.433 190 S N -0.757 115.007 115.700 0.107 0.000 2.608 190 S HA 0.033 4.504 4.470 0.001 0.000 0.261 190 S C 1.296 175.874 174.600 -0.036 0.000 1.314 190 S CA -0.037 58.224 58.200 0.102 0.000 0.992 190 S CB 0.981 64.228 63.200 0.079 0.000 0.935 190 S HN 0.813 nan 8.310 nan 0.000 0.564 191 T N -1.584 112.891 114.554 -0.132 0.000 2.803 191 T HA -0.178 4.173 4.350 0.001 0.000 0.269 191 T C 0.960 175.659 174.700 -0.002 0.000 1.052 191 T CA 1.479 63.447 62.100 -0.219 0.000 1.136 191 T CB -0.941 67.829 68.868 -0.162 0.000 0.864 191 T HN 0.822 nan 8.240 nan 0.000 0.467 192 D N 0.934 121.340 120.400 0.011 0.000 2.339 192 D HA 0.055 4.696 4.640 0.001 0.000 0.217 192 D C 0.636 176.953 176.300 0.029 0.000 1.050 192 D CA -0.023 53.995 54.000 0.031 0.000 0.856 192 D CB -0.700 40.109 40.800 0.015 0.000 0.922 192 D HN 0.645 nan 8.370 nan 0.000 0.518 193 E N -0.808 119.408 120.200 0.027 0.000 2.883 193 E HA -0.225 4.125 4.350 0.001 0.000 0.271 193 E C 0.408 176.985 176.600 -0.038 0.000 1.049 193 E CA 0.560 56.973 56.400 0.021 0.000 0.817 193 E CB -0.599 29.149 29.700 0.079 0.000 1.407 193 E HN 0.243 nan 8.360 nan 0.000 0.434 194 K N -0.275 120.087 120.400 -0.062 0.000 2.367 194 K HA 0.187 4.508 4.320 0.001 0.000 0.194 194 K C 0.359 176.860 176.600 -0.165 0.000 1.027 194 K CA 0.338 56.568 56.287 -0.096 0.000 1.075 194 K CB 1.093 33.551 32.500 -0.070 0.000 0.845 194 K HN 0.009 nan 8.250 nan 0.000 0.529 195 V N 1.995 121.787 119.914 -0.204 0.000 2.588 195 V HA 0.347 4.468 4.120 0.001 0.000 0.304 195 V C -1.138 174.705 176.094 -0.418 0.000 1.042 195 V CA -1.124 60.960 62.300 -0.360 0.000 0.877 195 V CB 2.166 33.726 31.823 -0.438 0.000 0.996 195 V HN -0.028 nan 8.190 nan 0.000 0.425 196 L N 5.138 126.067 121.223 -0.490 0.000 2.333 196 L HA 0.680 5.021 4.340 0.001 0.000 0.280 196 L C -1.316 175.324 176.870 -0.384 0.000 1.004 196 L CA -0.110 54.488 54.840 -0.404 0.000 0.820 196 L CB 1.378 43.166 42.059 -0.451 0.000 1.247 196 L HN 0.640 nan 8.230 nan 0.000 0.416 197 W N 5.012 126.262 121.300 -0.084 0.000 2.469 197 W HA 0.734 5.395 4.660 0.001 0.000 0.320 197 W C -0.772 175.736 176.519 -0.019 0.000 1.086 197 W CA -0.666 56.655 57.345 -0.040 0.000 1.211 197 W CB 1.703 31.152 29.460 -0.018 0.000 1.298 197 W HN 0.229 nan 8.180 nan 0.000 0.525 198 V N 2.185 122.252 119.914 0.254 0.000 2.760 198 V HA 0.541 4.661 4.120 0.001 0.000 0.309 198 V C -0.101 176.126 176.094 0.221 0.000 1.077 198 V CA -1.078 61.316 62.300 0.157 0.000 0.910 198 V CB 1.861 33.687 31.823 0.004 0.000 1.008 198 V HN 0.551 nan 8.190 nan 0.000 0.424 199 T N 0.137 114.796 114.554 0.175 0.000 2.859 199 T HA 0.677 5.027 4.350 0.001 0.000 0.281 199 T C -0.556 174.236 174.700 0.153 0.000 1.005 199 T CA -0.627 61.592 62.100 0.198 0.000 1.025 199 T CB 2.044 70.969 68.868 0.094 0.000 0.977 199 T HN 0.796 nan 8.240 nan 0.000 0.458 200 E N 2.128 122.445 120.200 0.195 0.000 2.149 200 E HA 0.280 4.631 4.350 0.001 0.000 0.255 200 E C 0.518 177.166 176.600 0.081 0.000 0.888 200 E CA -0.589 55.889 56.400 0.129 0.000 0.742 200 E CB 0.653 30.487 29.700 0.223 0.000 1.164 200 E HN 0.778 nan 8.360 nan 0.000 0.422 201 T N 1.658 116.224 114.554 0.020 0.000 2.652 201 T HA -0.196 4.155 4.350 0.001 0.000 0.267 201 T C 1.764 176.476 174.700 0.020 0.000 1.039 201 T CA 2.091 64.190 62.100 -0.001 0.000 1.153 201 T CB -0.281 68.571 68.868 -0.027 0.000 0.863 201 T HN 0.649 nan 8.240 nan 0.000 0.428 202 T N -0.636 113.920 114.554 0.003 0.000 3.160 202 T HA 0.457 4.808 4.350 0.001 0.000 0.257 202 T C 1.379 176.131 174.700 0.087 0.000 1.147 202 T CA 0.544 62.673 62.100 0.048 0.000 1.064 202 T CB -0.117 68.777 68.868 0.044 0.000 0.949 202 T HN 0.330 nan 8.240 nan 0.000 0.526 203 A N 0.874 123.751 122.820 0.095 0.000 2.551 203 A HA 0.416 4.737 4.320 0.001 0.000 0.252 203 A C 0.707 178.380 177.584 0.149 0.000 1.199 203 A CA -0.396 51.712 52.037 0.119 0.000 0.972 203 A CB -0.033 19.032 19.000 0.109 0.000 1.153 203 A HN 0.333 nan 8.150 nan 0.000 0.559 204 N N 0.561 119.358 118.700 0.161 0.000 2.714 204 N HA -0.136 4.604 4.740 0.001 0.000 0.253 204 N C -0.620 175.078 175.510 0.313 0.000 1.024 204 N CA 1.020 54.222 53.050 0.254 0.000 0.726 204 N CB -0.801 37.839 38.487 0.254 0.000 0.908 204 N HN 0.706 nan 8.380 nan 0.000 0.542 205 R N -0.118 120.534 120.500 0.254 0.000 2.744 205 R HA 0.565 4.906 4.340 0.001 0.000 0.279 205 R C -0.512 175.895 176.300 0.178 0.000 0.977 205 R CA -0.989 55.105 56.100 -0.011 0.000 0.906 205 R CB 1.712 31.824 30.300 -0.313 0.000 1.197 205 R HN 0.066 nan 8.270 nan 0.000 0.463 206 L N 2.346 123.509 121.223 -0.100 0.000 2.296 206 L HA 0.373 4.714 4.340 0.001 0.000 0.286 206 L C -0.797 175.981 176.870 -0.153 0.000 1.023 206 L CA -0.173 54.681 54.840 0.023 0.000 0.812 206 L CB 0.979 42.880 42.059 -0.264 0.000 1.223 206 L HN 0.523 nan 8.230 nan 0.000 0.421 207 H N 4.902 123.990 119.070 0.030 0.000 2.457 207 H HA 0.445 5.002 4.556 0.001 0.000 0.335 207 H C -0.772 174.544 175.328 -0.021 0.000 1.115 207 H CA -0.673 55.360 56.048 -0.025 0.000 1.219 207 H CB 1.940 31.680 29.762 -0.035 0.000 1.471 207 H HN 0.519 nan 8.280 nan 0.000 0.491 208 R N 3.857 124.317 120.500 -0.067 0.000 2.451 208 R HA 0.401 4.741 4.340 0.001 0.000 0.307 208 R C -1.406 174.713 176.300 -0.302 0.000 0.965 208 R CA -0.602 55.279 56.100 -0.365 0.000 0.865 208 R CB 0.620 30.640 30.300 -0.467 0.000 1.174 208 R HN 0.552 nan 8.270 nan 0.000 0.455 209 I N 3.954 124.308 120.570 -0.360 0.000 2.411 209 I HA 0.356 4.527 4.170 0.001 0.000 0.284 209 I C -0.022 175.919 176.117 -0.294 0.000 1.012 209 I CA -0.785 60.358 61.300 -0.262 0.000 1.119 209 I CB 1.987 39.858 38.000 -0.215 0.000 1.261 209 I HN 0.648 nan 8.210 nan 0.000 0.448 210 A N 8.127 130.810 122.820 -0.229 0.000 2.354 210 A HA 0.676 4.996 4.320 0.001 0.000 0.281 210 A C -0.349 177.134 177.584 -0.168 0.000 1.174 210 A CA -0.171 51.747 52.037 -0.198 0.000 0.828 210 A CB 0.155 19.067 19.000 -0.147 0.000 1.099 210 A HN 0.705 nan 8.150 nan 0.000 0.516 211 L N 2.235 123.357 121.223 -0.167 0.000 2.344 211 L HA 0.409 4.749 4.340 0.001 0.000 0.272 211 L C 0.504 177.307 176.870 -0.111 0.000 1.035 211 L CA -0.904 53.850 54.840 -0.142 0.000 0.807 211 L CB 1.119 43.086 42.059 -0.154 0.000 1.237 211 L HN 0.636 nan 8.230 nan 0.000 0.442 212 E N 0.584 120.722 120.200 -0.102 0.000 2.369 212 E HA 0.005 4.355 4.350 0.001 0.000 0.255 212 E C 0.042 176.597 176.600 -0.075 0.000 1.172 212 E CA -0.273 56.076 56.400 -0.084 0.000 0.932 212 E CB 0.677 30.328 29.700 -0.082 0.000 1.040 212 E HN 0.475 nan 8.360 nan 0.000 0.454 213 D N 0.748 121.113 120.400 -0.060 0.000 2.265 213 D HA -0.162 4.479 4.640 0.001 0.000 0.208 213 D C 1.072 177.337 176.300 -0.058 0.000 0.977 213 D CA 1.001 54.972 54.000 -0.049 0.000 0.871 213 D CB -0.132 40.647 40.800 -0.035 0.000 0.925 213 D HN 0.422 nan 8.370 nan 0.000 0.485 214 D N -0.809 119.548 120.400 -0.071 0.000 2.363 214 D HA 0.009 4.649 4.640 0.001 0.000 0.220 214 D C 1.679 177.893 176.300 -0.144 0.000 0.994 214 D CA 0.956 54.903 54.000 -0.087 0.000 0.890 214 D CB -0.505 40.249 40.800 -0.078 0.000 0.906 214 D HN 0.186 nan 8.370 nan 0.000 0.530 215 G N -0.089 108.630 108.800 -0.134 0.000 2.189 215 G HA2 -0.341 3.619 3.960 0.001 0.000 0.267 215 G HA3 -0.341 3.619 3.960 0.001 0.000 0.267 215 G C 1.010 175.785 174.900 -0.208 0.000 0.975 215 G CA 1.345 46.347 45.100 -0.163 0.000 0.644 215 G HN 0.993 nan 8.290 nan 0.000 0.537 216 V N -4.137 115.664 119.914 -0.190 0.000 3.562 216 V HA 0.462 4.583 4.120 0.001 0.000 0.270 216 V C 0.843 176.878 176.094 -0.098 0.000 1.418 216 V CA 1.033 63.244 62.300 -0.148 0.000 1.033 216 V CB 0.540 32.272 31.823 -0.151 0.000 0.820 216 V HN 0.252 nan 8.190 nan 0.000 0.441 217 T N 3.210 117.704 114.554 -0.100 0.000 2.767 217 T HA 0.642 4.993 4.350 0.001 0.000 0.288 217 T C -0.057 174.578 174.700 -0.108 0.000 0.963 217 T CA -0.001 62.041 62.100 -0.095 0.000 1.019 217 T CB 1.547 70.363 68.868 -0.088 0.000 0.923 217 T HN 0.238 nan 8.240 nan 0.000 0.468 218 I N 3.378 123.879 120.570 -0.115 0.000 2.496 218 I HA 0.112 4.283 4.170 0.001 0.000 0.285 218 I C 1.123 177.156 176.117 -0.140 0.000 1.080 218 I CA -0.533 60.691 61.300 -0.127 0.000 1.404 218 I CB 0.668 38.594 38.000 -0.124 0.000 1.403 218 I HN 0.501 nan 8.210 nan 0.000 0.539 219 Q N 6.696 126.413 119.800 -0.137 0.000 2.432 219 Q HA 0.112 4.453 4.340 0.001 0.000 0.264 219 Q C -2.173 173.702 176.000 -0.209 0.000 1.035 219 Q CA -1.490 54.226 55.803 -0.144 0.000 0.908 219 Q CB -0.060 28.612 28.738 -0.109 0.000 1.280 219 Q HN 0.340 nan 8.270 nan 0.000 0.455 220 P HA -0.128 nan 4.420 nan 0.000 0.261 220 P C -0.969 175.979 177.300 -0.587 0.000 1.183 220 P CA 0.519 63.217 63.100 -0.669 0.000 0.761 220 P CB 0.029 31.314 31.700 -0.692 0.000 0.785 221 F N 1.177 121.102 119.950 -0.042 0.000 3.100 221 F HA -0.211 4.317 4.527 0.001 0.000 0.284 221 F C 1.578 177.345 175.800 -0.055 0.000 0.875 221 F CA 0.969 58.944 58.000 -0.042 0.000 1.039 221 F CB -2.627 36.352 39.000 -0.034 0.000 1.111 221 F HN 0.462 nan 8.300 nan 0.000 0.575 222 G N -0.473 108.316 108.800 -0.018 0.000 2.712 222 G HA2 0.341 4.302 3.960 0.001 0.000 0.212 222 G HA3 0.341 4.302 3.960 0.001 0.000 0.212 222 G C 0.658 175.517 174.900 -0.069 0.000 1.142 222 G CA 0.442 45.513 45.100 -0.049 0.000 0.789 222 G HN 0.808 nan 8.290 nan 0.000 0.535 223 A N 1.002 123.793 122.820 -0.047 0.000 2.253 223 A HA 0.678 4.998 4.320 0.001 0.000 0.316 223 A C 0.399 177.969 177.584 -0.023 0.000 1.327 223 A CA 0.044 52.053 52.037 -0.047 0.000 0.917 223 A CB 0.404 19.386 19.000 -0.031 0.000 1.162 223 A HN 0.400 nan 8.150 nan 0.000 0.535 224 T N -0.907 113.612 114.554 -0.058 0.000 2.858 224 T HA 0.719 5.069 4.350 0.001 0.000 0.285 224 T C -0.569 174.040 174.700 -0.153 0.000 1.052 224 T CA -0.712 61.343 62.100 -0.075 0.000 1.009 224 T CB 1.121 69.948 68.868 -0.067 0.000 1.241 224 T HN 0.301 nan 8.240 nan 0.000 0.542 225 I N 2.863 123.322 120.570 -0.186 0.000 2.555 225 I HA 0.304 4.474 4.170 0.001 0.000 0.275 225 I C -1.619 174.364 176.117 -0.222 0.000 1.082 225 I CA -2.626 58.481 61.300 -0.322 0.000 1.167 225 I CB 0.827 38.571 38.000 -0.426 0.000 1.312 225 I HN 0.612 nan 8.210 nan 0.000 0.493 226 P HA -0.049 nan 4.420 nan 0.000 0.229 226 P C -0.267 176.963 177.300 -0.117 0.000 1.160 226 P CA 0.825 63.837 63.100 -0.147 0.000 0.777 226 P CB 0.602 32.237 31.700 -0.109 0.000 0.814 227 Y N -0.766 119.294 120.300 -0.400 0.000 2.482 227 Y HA 0.420 4.971 4.550 0.001 0.000 0.334 227 Y C -1.398 174.179 175.900 -0.538 0.000 1.091 227 Y CA -1.393 56.449 58.100 -0.430 0.000 1.027 227 Y CB 1.216 39.292 38.460 -0.639 0.000 1.306 227 Y HN -0.309 nan 8.280 nan 0.000 0.446 228 Y N 5.885 125.715 120.300 -0.783 0.000 2.369 228 Y HA 0.418 4.969 4.550 0.001 0.000 0.337 228 Y C -0.497 175.014 175.900 -0.648 0.000 0.961 228 Y CA -0.652 57.143 58.100 -0.509 0.000 1.186 228 Y CB 0.439 38.706 38.460 -0.322 0.000 1.139 228 Y HN 0.459 nan 8.280 nan 0.000 0.494 229 F N 0.957 120.870 119.950 -0.061 0.000 2.426 229 F HA 0.402 4.930 4.527 0.001 0.000 0.309 229 F C 0.977 176.818 175.800 0.068 0.000 1.246 229 F CA 0.151 58.213 58.000 0.104 0.000 1.229 229 F CB 0.662 39.782 39.000 0.200 0.000 1.255 229 F HN 0.239 nan 8.300 nan 0.000 0.558 230 T N -0.656 114.103 114.554 0.342 0.000 2.868 230 T HA 0.604 4.954 4.350 0.001 0.000 0.306 230 T C -0.752 174.062 174.700 0.189 0.000 1.224 230 T CA 0.062 62.284 62.100 0.203 0.000 1.012 230 T CB 1.156 70.102 68.868 0.131 0.000 1.221 230 T HN 1.326 nan 8.240 nan 0.000 0.499 231 G N 2.069 110.958 108.800 0.148 0.000 2.675 231 G HA2 0.038 3.998 3.960 0.001 0.000 0.686 231 G HA3 0.038 3.998 3.960 0.001 0.000 0.686 231 G C -1.068 173.925 174.900 0.154 0.000 1.215 231 G CA -0.313 44.869 45.100 0.136 0.000 0.777 231 G HN 1.203 nan 8.290 nan 0.000 0.638 232 H N 0.770 119.868 119.070 0.046 0.000 2.610 232 H HA 0.554 5.110 4.556 0.001 0.000 0.336 232 H C 1.490 176.831 175.328 0.023 0.000 1.087 232 H CA 0.587 56.659 56.048 0.041 0.000 1.405 232 H CB 0.906 30.683 29.762 0.024 0.000 1.460 232 H HN 0.564 nan 8.280 nan 0.000 0.538 233 E N 2.788 122.765 120.200 -0.372 0.000 2.162 233 E HA 0.245 4.596 4.350 0.001 0.000 0.193 233 E C 0.523 177.102 176.600 -0.036 0.000 0.953 233 E CA 0.465 56.621 56.400 -0.407 0.000 0.849 233 E CB 0.683 30.152 29.700 -0.385 0.000 0.810 233 E HN 0.786 nan 8.360 nan 0.000 0.470 234 G N 1.367 110.162 108.800 -0.008 0.000 2.324 234 G HA2 0.097 4.057 3.960 0.001 0.000 0.293 234 G HA3 0.097 4.057 3.960 0.001 0.000 0.293 234 G C -3.094 171.739 174.900 -0.112 0.000 1.297 234 G CA -1.033 44.054 45.100 -0.021 0.000 0.853 234 G HN -0.217 nan 8.290 nan 0.000 0.535 235 P HA 0.253 nan 4.420 nan 0.000 0.271 235 P C -0.872 176.337 177.300 -0.150 0.000 1.218 235 P CA 0.415 63.236 63.100 -0.466 0.000 0.780 235 P CB 2.173 33.285 31.700 -0.981 0.000 0.901 236 D N 0.651 120.997 120.400 -0.090 0.000 2.723 236 D HA 0.198 4.839 4.640 0.001 0.000 0.205 236 D C -0.039 176.234 176.300 -0.045 0.000 1.295 236 D CA -0.325 53.668 54.000 -0.012 0.000 1.112 236 D CB 0.526 41.353 40.800 0.045 0.000 1.193 236 D HN 0.253 nan 8.370 nan 0.000 0.610 237 S N -0.679 114.959 115.700 -0.103 0.000 2.584 237 S HA 0.417 4.887 4.470 0.001 0.000 0.270 237 S C 0.402 174.865 174.600 -0.228 0.000 1.346 237 S CA -0.443 57.600 58.200 -0.262 0.000 1.018 237 S CB 0.363 63.128 63.200 -0.725 0.000 0.899 237 S HN 0.593 nan 8.310 nan 0.000 0.542 238 C N -0.184 119.005 119.300 -0.186 0.000 3.241 238 C HA 0.964 5.425 4.460 0.001 0.000 0.312 238 C C -0.300 174.719 174.990 0.050 0.000 1.350 238 C CA -1.193 57.806 59.018 -0.030 0.000 1.415 238 C CB 0.322 28.085 27.740 0.038 0.000 1.770 238 C HN 1.225 nan 8.230 nan 0.000 0.466 239 C N 1.002 120.395 119.300 0.156 0.000 3.318 239 C HA 0.904 5.364 4.460 0.001 0.000 0.322 239 C C -0.512 174.671 174.990 0.322 0.000 1.398 239 C CA -0.639 58.525 59.018 0.243 0.000 1.339 239 C CB 0.519 28.420 27.740 0.268 0.000 1.668 239 C HN 1.411 nan 8.230 nan 0.000 0.462 240 I N -0.105 120.667 120.570 0.336 0.000 3.133 240 I HA 0.947 5.117 4.170 0.001 0.000 0.311 240 I C -0.760 175.580 176.117 0.373 0.000 1.072 240 I CA -0.406 61.101 61.300 0.345 0.000 1.015 240 I CB 1.832 39.945 38.000 0.188 0.000 1.233 240 I HN 0.897 nan 8.210 nan 0.000 0.473 241 D N 0.039 120.621 120.400 0.303 0.000 2.553 241 D HA 0.273 4.914 4.640 0.001 0.000 0.249 241 D C 0.627 176.950 176.300 0.037 0.000 1.062 241 D CA -0.311 53.698 54.000 0.015 0.000 1.085 241 D CB 1.245 42.036 40.800 -0.016 0.000 1.350 241 D HN 0.614 nan 8.370 nan 0.000 0.575 242 S N -1.252 114.429 115.700 -0.032 0.000 2.500 242 S HA -0.128 4.342 4.470 0.001 0.000 0.239 242 S C 0.500 175.130 174.600 0.049 0.000 0.989 242 S CA 0.665 58.889 58.200 0.040 0.000 0.951 242 S CB -0.356 62.851 63.200 0.013 0.000 0.759 242 S HN 0.441 nan 8.310 nan 0.000 0.523 243 D N 1.234 121.678 120.400 0.075 0.000 2.342 243 D HA 0.175 4.816 4.640 0.001 0.000 0.221 243 D C -0.065 176.279 176.300 0.072 0.000 1.101 243 D CA 0.063 54.114 54.000 0.085 0.000 0.837 243 D CB -0.133 40.763 40.800 0.159 0.000 0.938 243 D HN 0.200 nan 8.370 nan 0.000 0.508 244 D N 0.420 120.863 120.400 0.072 0.000 3.041 244 D HA -0.154 4.487 4.640 0.001 0.000 0.220 244 D C -0.330 176.017 176.300 0.077 0.000 1.157 244 D CA 0.510 54.561 54.000 0.085 0.000 0.876 244 D CB -0.942 39.917 40.800 0.098 0.000 1.107 244 D HN 0.301 nan 8.370 nan 0.000 0.422 245 N N 0.529 119.275 118.700 0.076 0.000 2.530 245 N HA 0.370 5.110 4.740 0.001 0.000 0.277 245 N C 0.088 175.571 175.510 -0.045 0.000 1.168 245 N CA -0.225 52.800 53.050 -0.042 0.000 0.979 245 N CB 1.252 39.686 38.487 -0.089 0.000 1.141 245 N HN 0.178 nan 8.380 nan 0.000 0.459 246 L N 2.376 123.447 121.223 -0.253 0.000 2.313 246 L HA 0.398 4.739 4.340 0.001 0.000 0.283 246 L C -1.448 175.340 176.870 -0.136 0.000 1.013 246 L CA -0.561 54.144 54.840 -0.226 0.000 0.816 246 L CB 0.513 42.159 42.059 -0.689 0.000 1.236 246 L HN 0.391 nan 8.230 nan 0.000 0.419 247 Y N 4.453 124.785 120.300 0.053 0.000 2.342 247 Y HA 0.593 5.144 4.550 0.001 0.000 0.338 247 Y C -0.297 175.639 175.900 0.060 0.000 0.965 247 Y CA -0.878 57.266 58.100 0.072 0.000 1.159 247 Y CB 1.711 40.203 38.460 0.054 0.000 1.157 247 Y HN 0.256 nan 8.280 nan 0.000 0.486 248 V N 3.721 123.758 119.914 0.206 0.000 2.378 248 V HA 0.611 4.732 4.120 0.001 0.000 0.288 248 V C 0.087 176.231 176.094 0.083 0.000 1.016 248 V CA -1.095 61.294 62.300 0.149 0.000 0.840 248 V CB 1.205 33.181 31.823 0.255 0.000 0.994 248 V HN 0.889 nan 8.190 nan 0.000 0.431 249 A N 7.054 129.889 122.820 0.025 0.000 2.401 249 A HA 0.695 5.015 4.320 0.001 0.000 0.259 249 A C -0.004 177.577 177.584 -0.004 0.000 1.103 249 A CA -0.243 51.806 52.037 0.021 0.000 0.789 249 A CB 0.189 19.204 19.000 0.024 0.000 1.035 249 A HN 0.691 nan 8.150 nan 0.000 0.491 250 M N 3.198 122.799 119.600 0.002 0.000 2.047 250 M HA 0.154 4.635 4.480 0.001 0.000 0.342 250 M C -0.777 175.536 176.300 0.020 0.000 1.058 250 M CA -0.612 54.674 55.300 -0.023 0.000 0.991 250 M CB 0.263 32.854 32.600 -0.015 0.000 1.474 250 M HN 0.681 nan 8.290 nan 0.000 0.419 251 Y N 2.328 122.583 120.300 -0.075 0.000 2.650 251 Y HA 0.337 4.887 4.550 0.001 0.000 0.331 251 Y C 1.360 177.209 175.900 -0.085 0.000 1.165 251 Y CA 1.918 59.985 58.100 -0.056 0.000 1.473 251 Y CB 0.454 38.891 38.460 -0.038 0.000 1.224 251 Y HN 1.002 nan 8.280 nan 0.000 0.533 252 G N 4.301 112.700 108.800 -0.669 0.000 2.179 252 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 252 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 252 G C 0.652 175.424 174.900 -0.214 0.000 0.977 252 G CA 0.591 45.388 45.100 -0.506 0.000 0.641 252 G HN 0.650 nan 8.290 nan 0.000 0.533 253 Q N -0.519 119.195 119.800 -0.143 0.000 2.217 253 Q HA 0.412 4.753 4.340 0.001 0.000 0.217 253 Q C 1.593 177.561 176.000 -0.054 0.000 0.844 253 Q CA 0.174 55.941 55.803 -0.060 0.000 0.957 253 Q CB 1.048 29.776 28.738 -0.016 0.000 1.127 253 Q HN 1.440 nan 8.270 nan 0.000 0.503 254 G N 3.187 111.940 108.800 -0.078 0.000 2.366 254 G HA2 -0.323 3.637 3.960 0.001 0.000 0.299 254 G HA3 -0.323 3.637 3.960 0.001 0.000 0.299 254 G C -0.062 174.794 174.900 -0.073 0.000 1.020 254 G CA 1.140 46.193 45.100 -0.079 0.000 1.026 254 G HN 0.441 nan 8.290 nan 0.000 0.512 255 R N -2.955 117.516 120.500 -0.049 0.000 2.728 255 R HA 0.737 5.078 4.340 0.001 0.000 0.274 255 R C -1.680 174.614 176.300 -0.008 0.000 1.030 255 R CA -1.134 54.945 56.100 -0.035 0.000 0.876 255 R CB 1.207 31.498 30.300 -0.014 0.000 1.259 255 R HN 0.405 nan 8.270 nan 0.000 0.468 256 V N 1.962 121.875 119.914 -0.001 0.000 2.638 256 V HA 0.460 4.581 4.120 0.001 0.000 0.306 256 V C -0.547 175.553 176.094 0.010 0.000 1.052 256 V CA -0.772 61.544 62.300 0.027 0.000 0.885 256 V CB 1.791 33.640 31.823 0.044 0.000 0.999 256 V HN 0.538 nan 8.190 nan 0.000 0.424 257 L N 4.696 125.934 121.223 0.024 0.000 2.334 257 L HA 0.727 5.067 4.340 0.001 0.000 0.275 257 L C -0.722 175.990 176.870 -0.264 0.000 1.036 257 L CA -0.786 53.980 54.840 -0.125 0.000 0.807 257 L CB 2.080 44.115 42.059 -0.039 0.000 1.231 257 L HN 0.368 nan 8.230 nan 0.000 0.438 258 V N 2.392 121.990 119.914 -0.527 0.000 2.540 258 V HA 0.497 4.617 4.120 0.001 0.000 0.302 258 V C -0.657 174.938 176.094 -0.831 0.000 1.035 258 V CA -0.565 61.389 62.300 -0.575 0.000 0.873 258 V CB 1.629 33.203 31.823 -0.415 0.000 0.992 258 V HN 0.391 nan 8.190 nan 0.000 0.428 259 F N 2.533 122.238 119.950 -0.408 0.000 2.561 259 F HA 0.583 5.111 4.527 0.001 0.000 0.321 259 F C 0.511 176.097 175.800 -0.357 0.000 1.065 259 F CA -0.876 56.899 58.000 -0.376 0.000 0.934 259 F CB 1.630 40.361 39.000 -0.449 0.000 1.215 259 F HN 0.645 nan 8.300 nan 0.000 0.471 260 N N 0.651 119.322 118.700 -0.048 0.000 2.418 260 N HA 0.167 4.908 4.740 0.001 0.000 0.283 260 N C 0.564 176.102 175.510 0.047 0.000 1.267 260 N CA -0.684 52.333 53.050 -0.054 0.000 0.975 260 N CB 0.247 38.714 38.487 -0.033 0.000 1.167 260 N HN 0.677 nan 8.380 nan 0.000 0.581 261 K N -0.775 119.682 120.400 0.096 0.000 2.281 261 K HA -0.111 4.209 4.320 0.001 0.000 0.203 261 K C 0.956 177.777 176.600 0.369 0.000 1.046 261 K CA 1.191 57.617 56.287 0.232 0.000 0.938 261 K CB -0.156 32.434 32.500 0.150 0.000 0.737 261 K HN 0.408 nan 8.250 nan 0.000 0.458 262 R N 0.125 120.812 120.500 0.311 0.000 2.359 262 R HA 0.088 4.429 4.340 0.001 0.000 0.231 262 R C 0.486 177.044 176.300 0.431 0.000 0.913 262 R CA 0.408 56.731 56.100 0.372 0.000 1.075 262 R CB 0.553 31.069 30.300 0.359 0.000 1.087 262 R HN 0.560 nan 8.270 nan 0.000 0.515 263 G N 0.477 109.518 108.800 0.403 0.000 2.136 263 G HA2 -0.305 3.655 3.960 0.001 0.000 0.242 263 G HA3 -0.305 3.655 3.960 0.001 0.000 0.242 263 G C -0.327 174.599 174.900 0.044 0.000 0.989 263 G CA -0.190 45.012 45.100 0.171 0.000 0.682 263 G HN 0.315 nan 8.290 nan 0.000 0.522 264 Y N 1.264 121.645 120.300 0.135 0.000 2.323 264 Y HA 0.492 5.042 4.550 0.001 0.000 0.331 264 Y C -1.575 174.346 175.900 0.035 0.000 1.092 264 Y CA -2.184 55.984 58.100 0.112 0.000 1.150 264 Y CB 1.680 40.172 38.460 0.053 0.000 1.200 264 Y HN -0.007 nan 8.280 nan 0.000 0.472 265 P HA 0.072 nan 4.420 nan 0.000 0.271 265 P C 0.116 177.283 177.300 -0.222 0.000 1.220 265 P CA 0.435 63.268 63.100 -0.445 0.000 0.768 265 P CB 0.926 32.334 31.700 -0.487 0.000 0.848 266 I N -0.030 120.364 120.570 -0.294 0.000 4.442 266 I HA 0.532 4.703 4.170 0.001 0.000 0.331 266 I C 0.361 176.484 176.117 0.011 0.000 1.364 266 I CA -0.344 60.870 61.300 -0.144 0.000 1.207 266 I CB 0.934 38.774 38.000 -0.266 0.000 1.298 266 I HN 0.318 nan 8.210 nan 0.000 0.463 267 G N 1.063 109.818 108.800 -0.075 0.000 2.677 267 G HA2 0.595 4.556 3.960 0.001 0.000 0.291 267 G HA3 0.595 4.556 3.960 0.001 0.000 0.291 267 G C -2.180 172.660 174.900 -0.100 0.000 1.435 267 G CA -0.444 44.677 45.100 0.035 0.000 0.826 267 G HN 0.177 nan 8.290 nan 0.000 0.491 268 Q N 0.003 119.765 119.800 -0.063 0.000 2.268 268 Q HA 0.594 4.935 4.340 0.001 0.000 0.266 268 Q C -1.664 174.305 176.000 -0.051 0.000 1.006 268 Q CA -0.645 55.120 55.803 -0.064 0.000 0.824 268 Q CB 2.141 30.852 28.738 -0.046 0.000 1.306 268 Q HN 0.524 nan 8.270 nan 0.000 0.424 269 I N 4.915 125.459 120.570 -0.043 0.000 2.410 269 I HA 0.359 4.530 4.170 0.001 0.000 0.286 269 I C -0.669 175.415 176.117 -0.055 0.000 1.009 269 I CA -0.621 60.650 61.300 -0.048 0.000 1.111 269 I CB 1.334 39.311 38.000 -0.038 0.000 1.262 269 I HN 0.455 nan 8.210 nan 0.000 0.443 270 L N 6.054 127.239 121.223 -0.064 0.000 2.325 270 L HA 0.511 4.851 4.340 0.001 0.000 0.279 270 L C -0.288 176.496 176.870 -0.142 0.000 1.054 270 L CA -0.914 53.878 54.840 -0.080 0.000 0.804 270 L CB 1.346 43.371 42.059 -0.056 0.000 1.200 270 L HN 0.374 nan 8.230 nan 0.000 0.436 271 I N 3.133 123.589 120.570 -0.190 0.000 2.331 271 I HA 0.298 4.469 4.170 0.001 0.000 0.292 271 I C -2.065 173.889 176.117 -0.272 0.000 0.998 271 I CA -2.592 58.487 61.300 -0.369 0.000 1.267 271 I CB 0.988 38.750 38.000 -0.395 0.000 1.386 271 I HN 0.210 nan 8.210 nan 0.000 0.476 272 P HA 0.119 nan 4.420 nan 0.000 0.262 272 P C 0.862 178.133 177.300 -0.048 0.000 1.182 272 P CA 0.810 63.847 63.100 -0.105 0.000 0.761 272 P CB 0.510 32.199 31.700 -0.019 0.000 0.795 273 G N 3.509 112.311 108.800 0.003 0.000 2.195 273 G HA2 -0.327 3.634 3.960 0.001 0.000 0.246 273 G HA3 -0.327 3.634 3.960 0.001 0.000 0.246 273 G C 1.268 176.218 174.900 0.083 0.000 0.984 273 G CA 0.396 45.539 45.100 0.071 0.000 0.633 273 G HN 0.645 nan 8.290 nan 0.000 0.525 274 R N 0.343 120.852 120.500 0.014 0.000 2.103 274 R HA -0.090 4.250 4.340 0.001 0.000 0.242 274 R C 1.581 177.884 176.300 0.005 0.000 1.142 274 R CA 1.933 58.032 56.100 -0.002 0.000 0.960 274 R CB -0.640 29.641 30.300 -0.032 0.000 0.858 274 R HN 0.277 nan 8.270 nan 0.000 0.439 275 D N 1.034 121.442 120.400 0.014 0.000 2.182 275 D HA -0.126 4.514 4.640 0.001 0.000 0.201 275 D C 1.023 177.332 176.300 0.015 0.000 0.986 275 D CA 1.279 55.287 54.000 0.013 0.000 0.847 275 D CB -0.066 40.745 40.800 0.017 0.000 0.942 275 D HN 0.426 nan 8.370 nan 0.000 0.467 276 E N -0.942 119.283 120.200 0.041 0.000 2.465 276 E HA 0.298 4.649 4.350 0.001 0.000 0.191 276 E C 1.283 177.827 176.600 -0.094 0.000 1.053 276 E CA 0.370 56.791 56.400 0.034 0.000 0.869 276 E CB 0.376 30.178 29.700 0.170 0.000 0.977 276 E HN 0.225 nan 8.360 nan 0.000 0.483 277 G N 0.642 109.389 108.800 -0.088 0.000 2.157 277 G HA2 -0.253 3.708 3.960 0.001 0.000 0.248 277 G HA3 -0.253 3.708 3.960 0.001 0.000 0.248 277 G C -0.067 174.702 174.900 -0.219 0.000 0.979 277 G CA -0.176 44.830 45.100 -0.157 0.000 0.650 277 G HN 0.354 nan 8.290 nan 0.000 0.529 278 H N -0.222 118.845 119.070 -0.004 0.000 2.482 278 H HA 0.440 4.996 4.556 0.001 0.000 0.344 278 H C 1.579 176.902 175.328 -0.008 0.000 1.151 278 H CA 0.200 56.251 56.048 0.004 0.000 1.300 278 H CB 0.875 30.647 29.762 0.017 0.000 1.494 278 H HN 0.180 nan 8.280 nan 0.000 0.542 279 M N 2.150 121.840 119.600 0.149 0.000 2.393 279 M HA -0.240 4.241 4.480 0.001 0.000 0.201 279 M C 0.677 176.977 176.300 0.001 0.000 0.403 279 M CA 0.406 55.757 55.300 0.086 0.000 0.471 279 M CB -1.889 30.765 32.600 0.090 0.000 1.669 279 M HN 0.600 nan 8.290 nan 0.000 0.864 280 L N -1.002 120.201 121.223 -0.034 0.000 2.395 280 L HA -0.059 4.281 4.340 0.001 0.000 0.218 280 L C 1.520 178.283 176.870 -0.178 0.000 1.130 280 L CA 0.693 55.472 54.840 -0.102 0.000 0.826 280 L CB -0.197 41.791 42.059 -0.118 0.000 0.941 280 L HN 0.325 nan 8.230 nan 0.000 0.451 281 R N 1.152 121.566 120.500 -0.143 0.000 4.556 281 R HA 0.073 4.413 4.340 0.001 0.000 0.197 281 R C 0.166 176.489 176.300 0.037 0.000 1.791 281 R CA -0.213 55.789 56.100 -0.164 0.000 1.526 281 R CB -0.298 29.994 30.300 -0.014 0.000 1.410 281 R HN 0.177 nan 8.270 nan 0.000 0.826 282 S N -0.282 115.426 115.700 0.013 0.000 2.422 282 S HA 0.057 4.528 4.470 0.001 0.000 0.283 282 S C 1.274 175.961 174.600 0.145 0.000 1.163 282 S CA -0.649 57.593 58.200 0.070 0.000 1.054 282 S CB 1.335 64.543 63.200 0.012 0.000 0.967 282 S HN 0.469 nan 8.310 nan 0.000 0.499 283 T N -0.935 113.723 114.554 0.174 0.000 2.969 283 T HA 0.266 4.616 4.350 0.001 0.000 0.250 283 T C 0.149 174.934 174.700 0.142 0.000 1.021 283 T CA 0.097 62.306 62.100 0.181 0.000 1.003 283 T CB -0.318 68.658 68.868 0.180 0.000 1.040 283 T HN 0.776 nan 8.240 nan 0.000 0.492 284 H N 1.414 120.519 119.070 0.059 0.000 3.029 284 H HA 0.533 5.090 4.556 0.001 0.000 0.358 284 H C -3.199 172.145 175.328 0.026 0.000 1.129 284 H CA -1.401 54.673 56.048 0.044 0.000 1.230 284 H CB 2.967 32.749 29.762 0.033 0.000 1.827 284 H HN 0.026 nan 8.280 nan 0.000 0.530 285 P HA 0.339 nan 4.420 nan 0.000 0.305 285 P C -1.631 175.738 177.300 0.115 0.000 1.390 285 P CA -0.898 62.238 63.100 0.061 0.000 1.054 285 P CB 3.090 34.784 31.700 -0.010 0.000 1.335 286 Q N 1.188 120.962 119.800 -0.044 0.000 2.438 286 Q HA 0.504 4.845 4.340 0.001 0.000 0.272 286 Q C -1.952 174.017 176.000 -0.053 0.000 0.994 286 Q CA -0.308 55.549 55.803 0.090 0.000 0.887 286 Q CB 1.184 30.099 28.738 0.295 0.000 1.432 286 Q HN 0.242 nan 8.270 nan 0.000 0.392 287 F N 2.664 122.626 119.950 0.021 0.000 2.385 287 F HA 0.493 5.021 4.527 0.001 0.000 0.336 287 F C 0.538 176.017 175.800 -0.534 0.000 1.100 287 F CA -0.591 57.290 58.000 -0.198 0.000 1.116 287 F CB 0.850 39.717 39.000 -0.221 0.000 1.166 287 F HN 0.421 nan 8.300 nan 0.000 0.511 288 I N 5.109 125.385 120.570 -0.490 0.000 2.598 288 I HA 0.080 4.250 4.170 0.001 0.000 0.284 288 I C -2.064 173.696 176.117 -0.594 0.000 1.140 288 I CA -1.662 59.056 61.300 -0.970 0.000 1.420 288 I CB 0.330 38.042 38.000 -0.479 0.000 1.387 288 I HN 0.264 nan 8.210 nan 0.000 0.553 289 P HA -0.055 nan 4.420 nan 0.000 0.261 289 P C 0.769 177.855 177.300 -0.357 0.000 1.173 289 P CA 0.784 63.578 63.100 -0.510 0.000 0.760 289 P CB 0.441 31.842 31.700 -0.498 0.000 0.783 290 G N 1.429 110.022 108.800 -0.344 0.000 2.162 290 G HA2 -0.208 3.753 3.960 0.001 0.000 0.260 290 G HA3 -0.208 3.753 3.960 0.001 0.000 0.260 290 G C 0.272 175.066 174.900 -0.177 0.000 0.976 290 G CA 0.500 45.461 45.100 -0.232 0.000 0.655 290 G HN 0.887 nan 8.290 nan 0.000 0.533 291 T N -2.878 111.562 114.554 -0.190 0.000 2.838 291 T HA 0.600 4.951 4.350 0.001 0.000 0.292 291 T C 0.551 175.176 174.700 -0.125 0.000 1.113 291 T CA 0.183 62.203 62.100 -0.133 0.000 1.008 291 T CB 1.608 70.411 68.868 -0.107 0.000 1.259 291 T HN 0.504 nan 8.240 nan 0.000 0.520 292 N N -0.085 118.576 118.700 -0.066 0.000 2.251 292 N HA 0.046 4.787 4.740 0.001 0.000 0.217 292 N C 0.077 175.695 175.510 0.180 0.000 1.124 292 N CA -0.444 52.608 53.050 0.002 0.000 0.843 292 N CB 0.136 38.596 38.487 -0.046 0.000 1.024 292 N HN 0.803 nan 8.380 nan 0.000 0.501 293 Q N 1.123 120.970 119.800 0.079 0.000 2.314 293 Q HA 0.257 4.597 4.340 0.001 0.000 0.257 293 Q C -1.184 174.720 176.000 -0.159 0.000 0.975 293 Q CA -0.659 55.106 55.803 -0.064 0.000 0.933 293 Q CB 0.692 29.343 28.738 -0.145 0.000 1.195 293 Q HN 0.288 nan 8.270 nan 0.000 0.426 294 L N 5.397 126.402 121.223 -0.363 0.000 2.307 294 L HA 0.448 4.788 4.340 0.001 0.000 0.282 294 L C -1.098 175.509 176.870 -0.439 0.000 1.051 294 L CA -0.364 54.070 54.840 -0.675 0.000 0.804 294 L CB 1.096 42.624 42.059 -0.885 0.000 1.197 294 L HN 0.612 nan 8.230 nan 0.000 0.431 295 I N 6.185 126.537 120.570 -0.363 0.000 2.441 295 I HA 0.428 4.598 4.170 0.001 0.000 0.295 295 I C -0.240 175.804 176.117 -0.121 0.000 0.994 295 I CA -0.403 60.738 61.300 -0.265 0.000 1.144 295 I CB 1.524 39.383 38.000 -0.235 0.000 1.314 295 I HN 0.530 nan 8.210 nan 0.000 0.445 296 I N 5.300 125.858 120.570 -0.020 0.000 2.533 296 I HA 0.344 4.514 4.170 0.001 0.000 0.290 296 I C -0.234 175.973 176.117 0.150 0.000 1.056 296 I CA -0.633 60.705 61.300 0.063 0.000 1.057 296 I CB 2.162 40.199 38.000 0.062 0.000 1.240 296 I HN 0.621 nan 8.210 nan 0.000 0.423 297 C N 2.814 122.197 119.300 0.138 0.000 2.358 297 C HA 0.914 5.374 4.460 0.001 0.000 0.342 297 C C 0.197 175.290 174.990 0.171 0.000 1.234 297 C CA -0.454 58.651 59.018 0.144 0.000 1.969 297 C CB 0.899 28.689 27.740 0.084 0.000 2.346 297 C HN 0.831 nan 8.230 nan 0.000 0.525 298 S N 1.252 117.072 115.700 0.199 0.000 2.656 298 S HA 0.843 5.314 4.470 0.001 0.000 0.273 298 S C -1.344 173.351 174.600 0.159 0.000 1.168 298 S CA -0.535 57.773 58.200 0.180 0.000 0.817 298 S CB 1.696 65.011 63.200 0.192 0.000 1.146 298 S HN 1.228 nan 8.310 nan 0.000 0.475 299 N N 0.038 118.817 118.700 0.131 0.000 2.494 299 N HA 0.465 5.205 4.740 0.001 0.000 0.270 299 N C -1.731 173.847 175.510 0.113 0.000 1.285 299 N CA -0.629 52.490 53.050 0.115 0.000 0.812 299 N CB 1.475 40.022 38.487 0.100 0.000 1.557 299 N HN 0.333 nan 8.380 nan 0.000 0.487 300 D N 0.436 120.906 120.400 0.117 0.000 2.643 300 D HA 0.363 5.003 4.640 0.001 0.000 0.244 300 D C 0.776 177.145 176.300 0.115 0.000 1.257 300 D CA -0.379 53.699 54.000 0.129 0.000 0.831 300 D CB -0.232 40.670 40.800 0.170 0.000 1.043 300 D HN 0.637 nan 8.370 nan 0.000 0.488 301 I N 0.268 120.906 120.570 0.114 0.000 2.194 301 I HA -0.295 3.876 4.170 0.001 0.000 0.246 301 I C 1.869 178.043 176.117 0.094 0.000 1.093 301 I CA 1.239 62.612 61.300 0.121 0.000 1.355 301 I CB 0.032 38.135 38.000 0.172 0.000 1.046 301 I HN 0.172 nan 8.210 nan 0.000 0.413 302 E N 0.035 120.280 120.200 0.075 0.000 2.209 302 E HA -0.194 4.157 4.350 0.001 0.000 0.196 302 E C 1.502 178.115 176.600 0.022 0.000 0.993 302 E CA 0.983 57.408 56.400 0.041 0.000 0.819 302 E CB 0.020 29.726 29.700 0.011 0.000 0.745 302 E HN 0.440 nan 8.360 nan 0.000 0.477 303 M N -0.988 118.637 119.600 0.042 0.000 2.405 303 M HA 0.219 4.700 4.480 0.001 0.000 0.292 303 M C 0.891 177.249 176.300 0.098 0.000 1.111 303 M CA 0.304 55.632 55.300 0.047 0.000 0.979 303 M CB 0.771 33.394 32.600 0.037 0.000 1.426 303 M HN 0.176 nan 8.290 nan 0.000 0.509 304 G N 1.070 109.921 108.800 0.085 0.000 2.176 304 G HA2 -0.194 3.767 3.960 0.001 0.000 0.252 304 G HA3 -0.194 3.767 3.960 0.001 0.000 0.252 304 G C 0.439 175.390 174.900 0.084 0.000 1.024 304 G CA 0.170 45.317 45.100 0.078 0.000 0.755 304 G HN 0.637 nan 8.290 nan 0.000 0.507 305 G N -0.928 107.935 108.800 0.104 0.000 2.606 305 G HA2 0.824 4.785 3.960 0.001 0.000 0.262 305 G HA3 0.824 4.785 3.960 0.001 0.000 0.262 305 G C 0.824 175.765 174.900 0.069 0.000 1.394 305 G CA 0.044 45.196 45.100 0.088 0.000 1.044 305 G HN 1.094 nan 8.290 nan 0.000 0.553 306 G N -1.259 107.570 108.800 0.049 0.000 2.543 306 G HA2 0.470 4.431 3.960 0.001 0.000 0.267 306 G HA3 0.470 4.431 3.960 0.001 0.000 0.267 306 G C -0.550 174.372 174.900 0.036 0.000 1.406 306 G CA -0.198 44.920 45.100 0.030 0.000 1.048 306 G HN 0.717 nan 8.290 nan 0.000 0.548 307 S N -0.333 115.367 115.700 -0.002 0.000 2.552 307 S HA 0.570 5.041 4.470 0.001 0.000 0.314 307 S C -0.573 173.989 174.600 -0.065 0.000 1.099 307 S CA -0.371 57.823 58.200 -0.011 0.000 1.070 307 S CB 1.519 64.698 63.200 -0.034 0.000 0.998 307 S HN 0.595 nan 8.310 nan 0.000 0.474 308 M N 3.651 123.224 119.600 -0.044 0.000 2.518 308 M HA 0.609 5.089 4.480 0.001 0.000 0.300 308 M C -2.218 173.973 176.300 -0.180 0.000 1.175 308 M CA -0.629 54.561 55.300 -0.184 0.000 0.890 308 M CB 1.356 33.752 32.600 -0.339 0.000 1.710 308 M HN 0.589 nan 8.290 nan 0.000 0.453 309 L N 4.561 125.651 121.223 -0.222 0.000 2.296 309 L HA 0.519 4.860 4.340 0.001 0.000 0.286 309 L C -1.410 175.373 176.870 -0.144 0.000 1.023 309 L CA -0.658 54.165 54.840 -0.028 0.000 0.812 309 L CB 1.034 43.216 42.059 0.205 0.000 1.223 309 L HN 0.700 nan 8.230 nan 0.000 0.421 310 Y N 0.899 121.262 120.300 0.105 0.000 2.602 310 Y HA 0.653 5.204 4.550 0.001 0.000 0.330 310 Y C 0.484 176.376 175.900 -0.012 0.000 1.114 310 Y CA -0.591 57.556 58.100 0.078 0.000 1.182 310 Y CB 2.285 40.763 38.460 0.029 0.000 1.305 310 Y HN 0.417 nan 8.280 nan 0.000 0.502 311 T N 1.010 115.643 114.554 0.132 0.000 2.894 311 T HA 0.731 5.082 4.350 0.001 0.000 0.309 311 T C -1.695 172.973 174.700 -0.054 0.000 1.208 311 T CA -0.480 61.574 62.100 -0.077 0.000 1.016 311 T CB 0.883 69.591 68.868 -0.267 0.000 1.192 311 T HN 0.859 nan 8.240 nan 0.000 0.491 312 V N 1.064 120.901 119.914 -0.128 0.000 3.253 312 V HA 0.740 4.860 4.120 0.001 0.000 0.300 312 V C -1.581 174.418 176.094 -0.158 0.000 1.398 312 V CA -1.262 60.966 62.300 -0.120 0.000 1.067 312 V CB 2.097 33.851 31.823 -0.116 0.000 1.102 312 V HN 0.811 nan 8.190 nan 0.000 0.455 313 N N 1.161 119.762 118.700 -0.165 0.000 2.421 313 N HA 0.674 5.415 4.740 0.001 0.000 0.285 313 N C 0.192 175.590 175.510 -0.186 0.000 1.027 313 N CA 0.455 53.411 53.050 -0.156 0.000 0.918 313 N CB 1.994 40.373 38.487 -0.181 0.000 1.152 313 N HN 1.219 nan 8.380 nan 0.000 0.485 314 G N 0.300 109.092 108.800 -0.013 0.000 2.525 314 G HA2 0.282 4.242 3.960 0.001 0.000 0.287 314 G HA3 0.282 4.242 3.960 0.001 0.000 0.287 314 G C 0.562 175.413 174.900 -0.081 0.000 1.350 314 G CA -0.373 44.781 45.100 0.090 0.000 1.039 314 G HN 0.454 nan 8.290 nan 0.000 0.513 315 F N 0.572 120.563 119.950 0.070 0.000 2.234 315 F HA 0.297 4.825 4.527 0.001 0.000 0.299 315 F C 1.666 177.416 175.800 -0.083 0.000 1.087 315 F CA 1.564 59.439 58.000 -0.208 0.000 1.340 315 F CB 0.055 38.842 39.000 -0.355 0.000 1.031 315 F HN 0.507 nan 8.300 nan 0.000 0.500 316 A N -0.926 121.995 122.820 0.167 0.000 2.588 316 A HA 0.514 4.835 4.320 0.001 0.000 0.290 316 A C -0.639 176.809 177.584 -0.227 0.000 1.136 316 A CA -1.034 51.023 52.037 0.033 0.000 0.681 316 A CB 0.847 19.911 19.000 0.108 0.000 1.282 316 A HN -0.048 nan 8.150 nan 0.000 0.421 317 K N 0.349 120.612 120.400 -0.228 0.000 2.276 317 K HA 0.366 4.687 4.320 0.001 0.000 0.259 317 K C 0.831 177.057 176.600 -0.623 0.000 1.001 317 K CA 0.504 56.569 56.287 -0.369 0.000 0.927 317 K CB 0.417 32.789 32.500 -0.212 0.000 0.969 317 K HN 0.859 nan 8.250 nan 0.000 0.490 318 G N 0.686 109.014 108.800 -0.786 0.000 2.664 318 G HA2 -0.061 3.900 3.960 0.001 0.000 0.242 318 G HA3 -0.061 3.900 3.960 0.001 0.000 0.242 318 G C -0.620 174.128 174.900 -0.253 0.000 1.225 318 G CA -0.111 44.569 45.100 -0.701 0.000 0.849 318 G HN 0.688 nan 8.290 nan 0.000 0.581 319 H N -0.687 118.292 119.070 -0.152 0.000 2.525 319 H HA 0.257 4.814 4.556 0.001 0.000 0.339 319 H C 0.580 175.924 175.328 0.028 0.000 1.109 319 H CA -0.356 55.676 56.048 -0.026 0.000 1.352 319 H CB 1.046 30.852 29.762 0.074 0.000 1.461 319 H HN 0.445 nan 8.280 nan 0.000 0.533 320 Q N 4.297 123.726 119.800 -0.619 0.000 2.641 320 Q HA 0.131 4.472 4.340 0.001 0.000 0.225 320 Q C -0.502 175.268 176.000 -0.383 0.000 1.309 320 Q CA -0.520 55.051 55.803 -0.387 0.000 0.935 320 Q CB -0.050 28.560 28.738 -0.212 0.000 1.557 320 Q HN 0.799 nan 8.270 nan 0.000 0.563 321 S N 2.107 117.855 115.700 0.079 0.000 2.626 321 S HA 0.056 4.527 4.470 0.001 0.000 0.257 321 S C 0.739 175.495 174.600 0.261 0.000 1.288 321 S CA -0.738 57.601 58.200 0.232 0.000 0.980 321 S CB 0.199 63.625 63.200 0.376 0.000 0.975 321 S HN 0.644 nan 8.310 nan 0.000 0.577 322 F N 2.521 122.516 119.950 0.075 0.000 2.115 322 F HA -0.188 4.340 4.527 0.002 0.000 0.300 322 F C 2.760 178.437 175.800 -0.205 0.000 1.092 322 F CA 2.296 60.257 58.000 -0.065 0.000 1.245 322 F CB -0.660 38.270 39.000 -0.117 0.000 0.995 322 F HN 0.747 nan 8.300 nan 0.000 0.481 323 Q N -0.811 118.776 119.800 -0.356 0.000 2.437 323 Q HA -0.192 4.148 4.340 0.001 0.000 0.210 323 Q C 1.428 177.038 176.000 -0.650 0.000 0.972 323 Q CA 1.553 56.989 55.803 -0.612 0.000 0.903 323 Q CB -1.181 27.186 28.738 -0.619 0.000 0.967 323 Q HN 0.530 nan 8.270 nan 0.000 0.486 324 F N 0.742 120.626 119.950 -0.111 0.000 2.704 324 F HA 0.280 4.807 4.527 0.000 0.000 0.304 324 F C 0.881 176.617 175.800 -0.106 0.000 1.094 324 F CA -0.701 57.248 58.000 -0.085 0.000 1.275 324 F CB 0.449 39.414 39.000 -0.058 0.000 1.073 324 F HN -0.053 nan 8.300 nan 0.000 0.586 325 Q N 1.483 121.273 119.800 -0.017 0.000 2.392 325 Q HA 0.167 4.508 4.340 0.001 0.000 0.262 325 Q C -0.053 175.910 176.000 -0.062 0.000 1.003 325 Q CA -0.077 55.712 55.803 -0.024 0.000 0.888 325 Q CB 0.972 29.705 28.738 -0.008 0.000 1.260 325 Q HN 0.084 nan 8.270 nan 0.000 0.435 326 L N 1.072 122.286 121.223 -0.014 0.000 2.635 326 L HA 0.442 4.783 4.340 0.001 0.000 0.250 326 L C 0.499 177.362 176.870 -0.011 0.000 1.117 326 L CA -0.125 54.706 54.840 -0.015 0.000 0.834 326 L CB -0.220 41.843 42.059 0.006 0.000 1.544 326 L HN 0.858 nan 8.230 nan 0.000 0.511 327 E N 0.000 120.198 120.200 -0.003 0.000 2.725 327 E HA 0.000 4.351 4.350 0.001 0.000 0.291 327 E CA 0.000 56.403 56.400 0.005 0.000 0.976 327 E CB 0.000 29.711 29.700 0.018 0.000 0.812 327 E HN 0.000 nan 8.360 nan 0.000 0.440