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 3py5_1_A DATA FIRST_RESID 3 DATA SEQUENCE SPRNCLRFTL LGCGSSPGVP RINGDWGKCD PKNPKNRRRR ASLLVERYDA DATA SEQUENCE EGNNTVVVID TGPDFRMQMI DSGVHMLDAA VYTHPHADHI HGIDDLRTYV DATA SEQUENCE VDNGRLMDVY ANRLTRNRLY DTFGYCFETP VGSSYPPILS MHDIAPETPF DATA SEQUENCE SIEGAGGAIR FEPFSQVHGD IESLGFRIGS VVYCTDVSAF PEQSLQYIKD DATA SEQUENCE ADVLIIGALQ YRPHPSHFSL GEALEWIEKL SPKRAILTHM HVPLDYETVM DATA SEQUENCE RETPHHVEPG YDGLRFEVAV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.467 174.600 -0.221 0.000 1.055 3 S CA 0.000 58.117 58.200 -0.138 0.000 1.107 3 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 4 P HA 0.589 nan 4.420 nan 0.000 0.271 4 P C -0.940 176.112 177.300 -0.414 0.000 1.216 4 P CA -0.402 62.351 63.100 -0.578 0.000 0.776 4 P CB 0.308 31.265 31.700 -1.237 0.000 0.881 5 R N 2.151 122.535 120.500 -0.193 0.000 2.668 5 R HA 0.299 4.661 4.340 0.037 0.000 0.272 5 R C -0.538 175.762 176.300 -0.000 0.000 1.019 5 R CA -0.807 55.270 56.100 -0.039 0.000 0.894 5 R CB 1.250 31.533 30.300 -0.028 0.000 1.228 5 R HN 0.450 nan 8.270 nan 0.000 0.460 6 N N 0.131 118.858 118.700 0.045 0.000 2.714 6 N HA -0.179 4.583 4.740 0.037 0.000 0.253 6 N C -0.370 175.159 175.510 0.031 0.000 1.024 6 N CA 1.409 54.478 53.050 0.032 0.000 0.726 6 N CB -1.252 37.244 38.487 0.015 0.000 0.908 6 N HN 0.813 nan 8.380 nan 0.000 0.542 7 C N -2.827 116.505 119.300 0.052 0.000 3.312 7 C HA 0.702 5.184 4.460 0.037 0.000 0.332 7 C C -0.245 174.767 174.990 0.038 0.000 1.340 7 C CA -1.342 57.702 59.018 0.042 0.000 1.265 7 C CB 1.172 28.925 27.740 0.022 0.000 1.563 7 C HN 0.226 nan 8.230 nan 0.000 0.471 8 L N 1.773 122.994 121.223 -0.003 0.000 2.325 8 L HA 0.711 5.073 4.340 0.037 0.000 0.279 8 L C 0.275 177.044 176.870 -0.168 0.000 1.054 8 L CA -0.316 54.439 54.840 -0.142 0.000 0.804 8 L CB 1.191 43.153 42.059 -0.162 0.000 1.200 8 L HN 0.835 nan 8.230 nan 0.000 0.436 9 R N 2.103 122.395 120.500 -0.348 0.000 2.561 9 R HA 0.573 4.934 4.340 0.037 0.000 0.297 9 R C -1.792 174.135 176.300 -0.622 0.000 0.969 9 R CA -0.485 55.432 56.100 -0.304 0.000 0.879 9 R CB 1.366 31.625 30.300 -0.069 0.000 1.178 9 R HN 0.348 nan 8.270 nan 0.000 0.445 10 F N 1.388 121.017 119.950 -0.536 0.000 2.495 10 F HA 0.430 4.979 4.527 0.036 0.000 0.327 10 F C -0.073 175.441 175.800 -0.476 0.000 1.103 10 F CA -0.541 57.106 58.000 -0.587 0.000 0.949 10 F CB 2.745 41.178 39.000 -0.945 0.000 1.142 10 F HN 0.293 nan 8.300 nan 0.000 0.457 11 T N 4.126 118.612 114.554 -0.114 0.000 2.840 11 T HA 0.307 4.679 4.350 0.037 0.000 0.287 11 T C -0.846 173.842 174.700 -0.020 0.000 0.991 11 T CA -0.478 61.584 62.100 -0.064 0.000 0.964 11 T CB 1.362 70.198 68.868 -0.053 0.000 0.954 11 T HN 0.335 nan 8.240 nan 0.000 0.438 12 L N 4.975 126.201 121.223 0.005 0.000 2.462 12 L HA 0.311 4.673 4.340 0.037 0.000 0.283 12 L C 1.064 177.951 176.870 0.029 0.000 1.166 12 L CA 0.092 54.952 54.840 0.033 0.000 0.964 12 L CB -0.601 41.482 42.059 0.039 0.000 1.294 12 L HN 0.737 nan 8.230 nan 0.000 0.449 13 L N 3.319 124.563 121.223 0.035 0.000 2.141 13 L HA 0.128 4.490 4.340 0.037 0.000 0.209 13 L C 1.111 178.017 176.870 0.059 0.000 1.094 13 L CA 0.818 55.686 54.840 0.047 0.000 0.763 13 L CB -0.443 41.652 42.059 0.060 0.000 0.908 13 L HN 0.749 nan 8.230 nan 0.000 0.437 14 G N -2.044 106.797 108.800 0.070 0.000 2.759 14 G HA2 0.395 4.377 3.960 0.037 0.000 0.297 14 G HA3 0.395 4.377 3.960 0.037 0.000 0.297 14 G C -0.546 174.405 174.900 0.085 0.000 1.434 14 G CA -0.100 45.038 45.100 0.063 0.000 0.980 14 G HN 0.090 nan 8.290 nan 0.000 0.531 15 C N 0.624 119.967 119.300 0.071 0.000 3.512 15 C HA 0.685 5.167 4.460 0.037 0.000 0.276 15 C C 1.106 176.115 174.990 0.031 0.000 1.592 15 C CA 0.032 59.104 59.018 0.090 0.000 1.803 15 C CB -0.200 27.614 27.740 0.124 0.000 2.996 15 C HN 0.958 nan 8.230 nan 0.000 0.590 16 G N 1.697 110.469 108.800 -0.047 0.000 2.502 16 G HA2 0.524 4.506 3.960 0.037 0.000 0.305 16 G HA3 0.524 4.506 3.960 0.037 0.000 0.305 16 G C 0.111 174.790 174.900 -0.369 0.000 1.190 16 G CA 0.441 45.470 45.100 -0.118 0.000 0.933 16 G HN 0.767 nan 8.290 nan 0.000 0.503 17 S N -0.867 114.625 115.700 -0.346 0.000 2.617 17 S HA 0.180 4.672 4.470 0.037 0.000 0.259 17 S C 1.953 176.332 174.600 -0.369 0.000 1.301 17 S CA 0.413 58.294 58.200 -0.531 0.000 0.984 17 S CB 1.086 64.143 63.200 -0.238 0.000 0.954 17 S HN 1.259 nan 8.310 nan 0.000 0.572 18 S N 0.719 116.285 115.700 -0.223 0.000 2.400 18 S HA -0.043 4.449 4.470 0.037 0.000 0.232 18 S C -0.732 173.825 174.600 -0.073 0.000 1.025 18 S CA 1.083 59.230 58.200 -0.089 0.000 0.993 18 S CB -1.774 61.447 63.200 0.035 0.000 0.808 18 S HN 0.782 nan 8.310 nan 0.000 0.478 19 P HA 0.327 nan 4.420 nan 0.000 0.261 19 P C 0.959 178.232 177.300 -0.045 0.000 1.268 19 P CA 0.665 63.749 63.100 -0.026 0.000 0.833 19 P CB -0.357 31.352 31.700 0.016 0.000 1.231 20 G N -0.355 108.405 108.800 -0.067 0.000 2.829 20 G HA2 -0.108 3.874 3.960 0.037 0.000 0.628 20 G HA3 -0.108 3.874 3.960 0.037 0.000 0.628 20 G C -1.045 173.797 174.900 -0.095 0.000 1.412 20 G CA -0.469 44.580 45.100 -0.086 0.000 0.864 20 G HN 0.117 nan 8.290 nan 0.000 0.544 21 V N 2.728 122.555 119.914 -0.145 0.000 2.483 21 V HA 0.615 4.756 4.120 0.037 0.000 0.297 21 V C -1.559 174.232 176.094 -0.506 0.000 1.027 21 V CA -0.853 61.295 62.300 -0.253 0.000 0.855 21 V CB 2.048 33.804 31.823 -0.112 0.000 0.995 21 V HN 0.852 nan 8.190 nan 0.000 0.424 22 P HA 0.262 nan 4.420 nan 0.000 0.273 22 P C -0.266 176.793 177.300 -0.401 0.000 1.250 22 P CA -0.453 62.133 63.100 -0.857 0.000 0.793 22 P CB 0.908 31.758 31.700 -1.417 0.000 1.011 23 R N 0.349 120.696 120.500 -0.254 0.000 2.801 23 R HA 0.155 4.517 4.340 0.037 0.000 0.273 23 R C 1.691 177.915 176.300 -0.127 0.000 1.080 23 R CA -0.448 55.577 56.100 -0.125 0.000 1.197 23 R CB -0.252 30.019 30.300 -0.049 0.000 1.109 23 R HN 0.474 nan 8.270 nan 0.000 0.535 24 I N 1.647 122.176 120.570 -0.069 0.000 2.423 24 I HA -0.294 3.898 4.170 0.037 0.000 0.254 24 I C 1.308 177.402 176.117 -0.039 0.000 1.151 24 I CA 1.575 62.846 61.300 -0.050 0.000 1.421 24 I CB -0.135 37.852 38.000 -0.021 0.000 1.079 24 I HN 0.633 nan 8.210 nan 0.000 0.431 25 N N 0.994 119.675 118.700 -0.031 0.000 2.434 25 N HA 0.058 4.820 4.740 0.037 0.000 0.196 25 N C 1.218 176.722 175.510 -0.010 0.000 1.183 25 N CA 0.804 53.847 53.050 -0.011 0.000 0.849 25 N CB -0.065 38.424 38.487 0.003 0.000 0.992 25 N HN 0.392 nan 8.380 nan 0.000 0.460 26 G N -0.066 108.702 108.800 -0.053 0.000 2.148 26 G HA2 -0.304 3.678 3.960 0.037 0.000 0.254 26 G HA3 -0.304 3.678 3.960 0.037 0.000 0.254 26 G C -0.499 174.382 174.900 -0.032 0.000 0.981 26 G CA 0.193 45.268 45.100 -0.042 0.000 0.670 26 G HN 0.635 nan 8.290 nan 0.000 0.528 27 D N -0.487 119.874 120.400 -0.065 0.000 2.338 27 D HA 0.350 5.012 4.640 0.037 0.000 0.255 27 D C 0.940 177.184 176.300 -0.093 0.000 1.237 27 D CA -0.505 53.489 54.000 -0.010 0.000 0.883 27 D CB 0.049 40.845 40.800 -0.005 0.000 1.087 27 D HN 0.318 nan 8.370 nan 0.000 0.485 28 W N 3.607 124.904 121.300 -0.006 0.000 3.139 28 W HA 0.249 4.922 4.660 0.020 0.000 0.260 28 W C 1.862 178.364 176.519 -0.028 0.000 1.312 28 W CA 0.393 57.732 57.345 -0.011 0.000 1.606 28 W CB -0.072 29.389 29.460 0.001 0.000 1.118 28 W HN 0.747 nan 8.180 nan 0.000 0.675 29 G N 1.361 110.246 108.800 0.141 0.000 2.591 29 G HA2 -0.378 3.604 3.960 0.037 0.000 0.298 29 G HA3 -0.378 3.604 3.960 0.037 0.000 0.298 29 G C 1.106 176.072 174.900 0.109 0.000 1.195 29 G CA 0.887 46.028 45.100 0.068 0.000 0.989 29 G HN 0.112 nan 8.290 nan 0.000 0.551 30 K N 0.264 120.722 120.400 0.096 0.000 2.387 30 K HA 0.261 4.603 4.320 0.037 0.000 0.198 30 K C 0.703 177.376 176.600 0.121 0.000 1.022 30 K CA 0.231 56.581 56.287 0.106 0.000 1.128 30 K CB -0.167 32.404 32.500 0.118 0.000 0.853 30 K HN 0.459 nan 8.250 nan 0.000 0.523 31 C N 2.306 121.706 119.300 0.166 0.000 2.593 31 C HA 0.122 4.604 4.460 0.037 0.000 0.409 31 C C 0.852 175.904 174.990 0.102 0.000 1.304 31 C CA -1.124 58.008 59.018 0.190 0.000 2.007 31 C CB 0.162 28.097 27.740 0.326 0.000 2.614 31 C HN 0.372 nan 8.230 nan 0.000 0.585 32 D N 4.091 124.507 120.400 0.027 0.000 2.349 32 D HA 0.089 4.751 4.640 0.037 0.000 0.266 32 D C -1.297 174.811 176.300 -0.319 0.000 1.293 32 D CA -1.486 52.450 54.000 -0.107 0.000 0.926 32 D CB 0.883 41.650 40.800 -0.054 0.000 1.090 32 D HN 0.313 nan 8.370 nan 0.000 0.502 33 P HA -0.065 nan 4.420 nan 0.000 0.230 33 P C 0.835 177.660 177.300 -0.791 0.000 1.158 33 P CA 1.047 63.279 63.100 -1.447 0.000 0.769 33 P CB 0.061 30.750 31.700 -1.685 0.000 0.807 34 K N -0.659 119.491 120.400 -0.416 0.000 2.418 34 K HA 0.008 4.350 4.320 0.037 0.000 0.195 34 K C 1.010 177.511 176.600 -0.164 0.000 1.035 34 K CA 0.473 56.615 56.287 -0.242 0.000 1.003 34 K CB -0.899 31.501 32.500 -0.165 0.000 0.793 34 K HN 0.099 nan 8.250 nan 0.000 0.494 35 N N 1.072 119.680 118.700 -0.154 0.000 2.420 35 N HA 0.169 4.931 4.740 0.037 0.000 0.249 35 N C -2.285 173.184 175.510 -0.068 0.000 1.033 35 N CA -2.482 50.509 53.050 -0.098 0.000 0.944 35 N CB 1.773 40.224 38.487 -0.060 0.000 1.113 35 N HN -0.115 nan 8.380 nan 0.000 0.502 36 P HA -0.119 nan 4.420 nan 0.000 0.218 36 P C 0.633 177.929 177.300 -0.007 0.000 1.146 36 P CA 1.339 64.433 63.100 -0.010 0.000 0.813 36 P CB 0.356 32.034 31.700 -0.037 0.000 0.778 37 K N -1.019 119.299 120.400 -0.136 0.000 2.362 37 K HA -0.052 4.290 4.320 0.037 0.000 0.200 37 K C 1.292 177.903 176.600 0.020 0.000 1.046 37 K CA 0.720 56.894 56.287 -0.189 0.000 0.952 37 K CB -0.354 31.707 32.500 -0.731 0.000 0.753 37 K HN 0.142 nan 8.250 nan 0.000 0.466 38 N N 0.932 119.703 118.700 0.118 0.000 2.412 38 N HA -0.056 4.706 4.740 0.037 0.000 0.184 38 N C 0.143 175.847 175.510 0.322 0.000 1.101 38 N CA 0.295 53.501 53.050 0.260 0.000 0.881 38 N CB 0.201 38.885 38.487 0.327 0.000 0.969 38 N HN 0.098 nan 8.380 nan 0.000 0.459 39 R N 1.525 122.197 120.500 0.286 0.000 2.248 39 R HA 0.182 4.544 4.340 0.037 0.000 0.328 39 R C -0.586 175.762 176.300 0.080 0.000 1.067 39 R CA -0.065 56.136 56.100 0.168 0.000 0.924 39 R CB 0.314 30.733 30.300 0.199 0.000 1.013 39 R HN -0.048 nan 8.270 nan 0.000 0.454 40 R N 4.226 124.732 120.500 0.010 0.000 2.439 40 R HA 0.317 4.679 4.340 0.037 0.000 0.310 40 R C -0.358 175.929 176.300 -0.022 0.000 0.955 40 R CA -0.865 55.245 56.100 0.017 0.000 0.853 40 R CB 2.284 32.597 30.300 0.021 0.000 1.171 40 R HN 0.495 nan 8.270 nan 0.000 0.449 41 R N 1.326 121.826 120.500 -0.001 0.000 2.580 41 R HA 0.295 4.657 4.340 0.037 0.000 0.267 41 R C 0.045 176.322 176.300 -0.039 0.000 1.125 41 R CA -0.765 55.327 56.100 -0.013 0.000 1.188 41 R CB 0.516 30.826 30.300 0.016 0.000 1.155 41 R HN 0.189 nan 8.270 nan 0.000 0.586 42 R N 0.393 120.859 120.500 -0.057 0.000 2.641 42 R HA 0.183 4.545 4.340 0.037 0.000 0.269 42 R C -0.468 175.779 176.300 -0.089 0.000 1.074 42 R CA 0.019 56.046 56.100 -0.121 0.000 1.133 42 R CB 0.524 30.739 30.300 -0.141 0.000 1.029 42 R HN 0.713 nan 8.270 nan 0.000 0.488 43 A N 1.345 124.085 122.820 -0.134 0.000 2.492 43 A HA 0.420 4.762 4.320 0.037 0.000 0.254 43 A C -0.094 177.570 177.584 0.133 0.000 1.091 43 A CA 0.388 52.461 52.037 0.060 0.000 0.768 43 A CB 0.162 19.305 19.000 0.239 0.000 1.028 43 A HN 0.499 nan 8.150 nan 0.000 0.498 44 S N 1.191 116.994 115.700 0.171 0.000 2.552 44 S HA 0.598 5.090 4.470 0.037 0.000 0.272 44 S C -1.901 172.710 174.600 0.019 0.000 1.150 44 S CA -0.505 57.761 58.200 0.110 0.000 0.849 44 S CB 1.076 64.316 63.200 0.067 0.000 1.113 44 S HN 1.431 nan 8.310 nan 0.000 0.458 45 L N 3.328 124.462 121.223 -0.148 0.000 2.436 45 L HA 0.780 5.142 4.340 0.037 0.000 0.268 45 L C -1.599 175.175 176.870 -0.160 0.000 0.974 45 L CA -0.552 54.144 54.840 -0.239 0.000 0.826 45 L CB 1.717 43.369 42.059 -0.679 0.000 1.291 45 L HN 0.720 nan 8.230 nan 0.000 0.406 46 L N 5.578 126.740 121.223 -0.101 0.000 2.307 46 L HA 0.730 5.092 4.340 0.037 0.000 0.282 46 L C -1.031 175.728 176.870 -0.185 0.000 1.051 46 L CA -0.130 54.641 54.840 -0.115 0.000 0.804 46 L CB 1.699 43.707 42.059 -0.085 0.000 1.197 46 L HN 0.426 nan 8.230 nan 0.000 0.431 47 V N 4.800 124.569 119.914 -0.243 0.000 2.443 47 V HA 0.523 4.665 4.120 0.037 0.000 0.293 47 V C -0.507 175.340 176.094 -0.412 0.000 1.021 47 V CA -0.687 61.347 62.300 -0.443 0.000 0.848 47 V CB 1.495 33.133 31.823 -0.309 0.000 0.998 47 V HN 0.789 nan 8.190 nan 0.000 0.424 48 E N 3.402 123.296 120.200 -0.510 0.000 2.288 48 E HA 0.660 5.032 4.350 0.037 0.000 0.268 48 E C -0.823 175.544 176.600 -0.387 0.000 0.885 48 E CA -1.013 55.147 56.400 -0.401 0.000 0.767 48 E CB 3.132 32.644 29.700 -0.312 0.000 1.220 48 E HN 0.527 nan 8.360 nan 0.000 0.427 49 R N 2.421 122.699 120.500 -0.371 0.000 2.480 49 R HA 0.339 4.701 4.340 0.037 0.000 0.306 49 R C -1.630 174.475 176.300 -0.325 0.000 0.958 49 R CA -0.480 55.466 56.100 -0.257 0.000 0.861 49 R CB 0.763 30.941 30.300 -0.203 0.000 1.171 49 R HN 0.507 nan 8.270 nan 0.000 0.445 50 Y N 2.838 123.067 120.300 -0.119 0.000 2.341 50 Y HA 0.165 4.737 4.550 0.036 0.000 0.337 50 Y C 0.504 176.365 175.900 -0.065 0.000 1.014 50 Y CA -0.500 57.548 58.100 -0.086 0.000 1.111 50 Y CB 1.349 39.760 38.460 -0.080 0.000 1.194 50 Y HN 0.730 nan 8.280 nan 0.000 0.462 51 D N 1.200 121.645 120.400 0.074 0.000 2.453 51 D HA 0.246 4.908 4.640 0.037 0.000 0.282 51 D C 1.034 177.368 176.300 0.055 0.000 1.222 51 D CA -0.164 53.861 54.000 0.041 0.000 1.079 51 D CB 0.257 41.062 40.800 0.007 0.000 1.128 51 D HN 0.475 nan 8.370 nan 0.000 0.568 52 A N -1.094 121.744 122.820 0.030 0.000 2.066 52 A HA -0.068 4.274 4.320 0.037 0.000 0.218 52 A C 1.510 179.108 177.584 0.024 0.000 1.157 52 A CA 0.792 52.843 52.037 0.023 0.000 0.670 52 A CB -0.418 18.590 19.000 0.013 0.000 0.804 52 A HN 0.466 nan 8.150 nan 0.000 0.453 53 E N -1.208 119.010 120.200 0.030 0.000 2.481 53 E HA 0.227 4.599 4.350 0.037 0.000 0.198 53 E C 1.081 177.712 176.600 0.051 0.000 1.027 53 E CA 0.563 56.981 56.400 0.029 0.000 0.900 53 E CB 0.057 29.770 29.700 0.020 0.000 0.993 53 E HN 0.720 nan 8.360 nan 0.000 0.482 54 G N 2.060 110.915 108.800 0.093 0.000 2.143 54 G HA2 -0.238 3.744 3.960 0.037 0.000 0.249 54 G HA3 -0.238 3.744 3.960 0.037 0.000 0.249 54 G C 0.119 175.134 174.900 0.192 0.000 0.981 54 G CA -0.141 45.069 45.100 0.185 0.000 0.665 54 G HN 0.174 nan 8.290 nan 0.000 0.528 55 N N 1.543 120.287 118.700 0.073 0.000 2.518 55 N HA 0.316 5.078 4.740 0.037 0.000 0.266 55 N C 0.047 175.473 175.510 -0.141 0.000 1.196 55 N CA 0.478 53.519 53.050 -0.016 0.000 0.947 55 N CB 0.755 39.226 38.487 -0.027 0.000 1.098 55 N HN 0.720 nan 8.380 nan 0.000 0.450 56 N N -0.419 118.117 118.700 -0.274 0.000 2.272 56 N HA 0.335 5.097 4.740 0.037 0.000 0.305 56 N C -1.091 174.219 175.510 -0.332 0.000 1.103 56 N CA -0.503 52.230 53.050 -0.529 0.000 0.791 56 N CB 1.016 38.877 38.487 -1.042 0.000 1.356 56 N HN 0.126 nan 8.380 nan 0.000 0.486 57 T N 0.420 114.774 114.554 -0.334 0.000 2.795 57 T HA 0.530 4.902 4.350 0.037 0.000 0.282 57 T C -0.460 174.076 174.700 -0.275 0.000 0.980 57 T CA -0.477 61.479 62.100 -0.239 0.000 1.012 57 T CB 0.903 69.660 68.868 -0.184 0.000 0.936 57 T HN 0.365 nan 8.240 nan 0.000 0.457 58 V N 3.772 123.552 119.914 -0.223 0.000 2.577 58 V HA 0.617 4.759 4.120 0.037 0.000 0.303 58 V C -0.615 175.370 176.094 -0.182 0.000 1.042 58 V CA -0.744 61.423 62.300 -0.221 0.000 0.872 58 V CB 1.889 33.581 31.823 -0.217 0.000 0.998 58 V HN 0.700 nan 8.190 nan 0.000 0.423 59 V N 4.970 124.786 119.914 -0.163 0.000 2.686 59 V HA 0.510 4.652 4.120 0.037 0.000 0.306 59 V C -0.467 175.540 176.094 -0.145 0.000 1.065 59 V CA -0.720 61.495 62.300 -0.141 0.000 0.894 59 V CB 2.288 34.082 31.823 -0.049 0.000 1.004 59 V HN 0.626 nan 8.190 nan 0.000 0.424 60 V N 6.427 126.236 119.914 -0.176 0.000 2.532 60 V HA 0.588 4.730 4.120 0.037 0.000 0.295 60 V C -0.297 175.621 176.094 -0.293 0.000 1.041 60 V CA -0.403 61.790 62.300 -0.178 0.000 0.926 60 V CB 1.697 33.469 31.823 -0.085 0.000 0.992 60 V HN 0.743 nan 8.190 nan 0.000 0.457 61 I N 6.498 126.909 120.570 -0.265 0.000 2.306 61 I HA 0.455 4.647 4.170 0.037 0.000 0.288 61 I C -0.715 175.284 176.117 -0.197 0.000 1.036 61 I CA -0.355 60.772 61.300 -0.287 0.000 1.221 61 I CB 0.646 38.497 38.000 -0.249 0.000 1.385 61 I HN 0.664 nan 8.210 nan 0.000 0.472 62 D N 3.377 123.571 120.400 -0.343 0.000 10.739 62 D HA -0.129 4.533 4.640 0.037 0.000 0.334 62 D C -0.170 175.952 176.300 -0.297 0.000 3.121 62 D CA 0.710 54.580 54.000 -0.217 0.000 2.717 62 D CB 0.004 40.911 40.800 0.180 0.000 1.202 62 D HN 0.723 nan 8.370 nan 0.000 0.937 63 T N -0.255 114.165 114.554 -0.224 0.000 3.327 63 T HA 0.626 4.998 4.350 0.037 0.000 0.373 63 T C 0.717 175.369 174.700 -0.079 0.000 1.589 63 T CA -0.062 61.771 62.100 -0.445 0.000 1.497 63 T CB 0.892 69.282 68.868 -0.796 0.000 1.032 63 T HN 0.546 nan 8.240 nan 0.000 0.640 64 G N 2.835 111.636 108.800 0.001 0.000 2.516 64 G HA2 0.473 4.455 3.960 0.037 0.000 0.276 64 G HA3 0.473 4.455 3.960 0.037 0.000 0.276 64 G C -1.167 173.798 174.900 0.109 0.000 1.390 64 G CA -1.552 43.569 45.100 0.034 0.000 1.050 64 G HN 0.363 nan 8.290 nan 0.000 0.519 65 P HA -0.010 nan 4.420 nan 0.000 0.223 65 P C 0.536 177.904 177.300 0.112 0.000 1.151 65 P CA 0.964 64.135 63.100 0.118 0.000 0.787 65 P CB 0.305 32.065 31.700 0.099 0.000 0.788 66 D N -1.468 118.993 120.400 0.102 0.000 2.340 66 D HA -0.012 4.650 4.640 0.037 0.000 0.220 66 D C 1.444 177.831 176.300 0.145 0.000 1.039 66 D CA -0.078 53.976 54.000 0.091 0.000 0.866 66 D CB -0.482 40.350 40.800 0.053 0.000 0.913 66 D HN 0.046 nan 8.370 nan 0.000 0.523 67 F N 2.833 122.794 119.950 0.018 0.000 2.091 67 F HA -0.229 4.319 4.527 0.035 0.000 0.299 67 F C 2.320 178.143 175.800 0.038 0.000 1.103 67 F CA 1.524 59.541 58.000 0.028 0.000 1.228 67 F CB -0.204 38.818 39.000 0.036 0.000 0.984 67 F HN -0.159 nan 8.300 nan 0.000 0.477 68 R N 0.005 120.413 120.500 -0.153 0.000 2.080 68 R HA -0.204 4.158 4.340 0.037 0.000 0.236 68 R C 2.317 178.522 176.300 -0.159 0.000 1.137 68 R CA 2.288 58.229 56.100 -0.264 0.000 0.943 68 R CB -0.380 29.837 30.300 -0.138 0.000 0.846 68 R HN 0.359 nan 8.270 nan 0.000 0.431 69 M N 0.173 119.735 119.600 -0.063 0.000 2.254 69 M HA -0.146 4.356 4.480 0.037 0.000 0.265 69 M C 2.277 178.566 176.300 -0.017 0.000 1.066 69 M CA 1.577 56.859 55.300 -0.030 0.000 1.123 69 M CB -0.173 32.425 32.600 -0.003 0.000 1.388 69 M HN 0.292 nan 8.290 nan 0.000 0.425 70 Q N -0.130 119.668 119.800 -0.004 0.000 2.050 70 Q HA -0.150 4.212 4.340 0.037 0.000 0.202 70 Q C 2.128 178.127 176.000 -0.003 0.000 0.980 70 Q CA 1.273 57.090 55.803 0.024 0.000 0.840 70 Q CB -0.066 28.723 28.738 0.085 0.000 0.898 70 Q HN 0.434 nan 8.270 nan 0.000 0.424 71 M N -0.010 119.547 119.600 -0.072 0.000 2.132 71 M HA -0.095 4.407 4.480 0.037 0.000 0.263 71 M C 2.226 178.525 176.300 -0.002 0.000 1.065 71 M CA 1.325 56.589 55.300 -0.059 0.000 1.122 71 M CB -0.776 31.726 32.600 -0.164 0.000 1.365 71 M HN 0.237 nan 8.290 nan 0.000 0.411 72 I N 0.579 121.138 120.570 -0.018 0.000 2.118 72 I HA -0.337 3.855 4.170 0.037 0.000 0.241 72 I C 1.823 177.969 176.117 0.049 0.000 1.070 72 I CA 1.453 62.775 61.300 0.036 0.000 1.327 72 I CB -0.577 37.420 38.000 -0.005 0.000 1.034 72 I HN 0.240 nan 8.210 nan 0.000 0.405 73 D N 0.133 120.547 120.400 0.022 0.000 2.264 73 D HA -0.120 4.542 4.640 0.037 0.000 0.208 73 D C 2.332 178.641 176.300 0.016 0.000 0.966 73 D CA 1.450 55.465 54.000 0.025 0.000 0.864 73 D CB -0.173 40.642 40.800 0.026 0.000 0.933 73 D HN 0.361 nan 8.370 nan 0.000 0.499 74 S N -0.515 115.188 115.700 0.004 0.000 2.447 74 S HA 0.020 4.512 4.470 0.037 0.000 0.233 74 S C 1.934 176.502 174.600 -0.055 0.000 1.006 74 S CA 1.203 59.394 58.200 -0.016 0.000 0.957 74 S CB -0.259 62.930 63.200 -0.019 0.000 0.773 74 S HN 0.314 nan 8.310 nan 0.000 0.507 75 G N 0.002 108.756 108.800 -0.078 0.000 2.189 75 G HA2 -0.244 3.738 3.960 0.037 0.000 0.267 75 G HA3 -0.244 3.738 3.960 0.037 0.000 0.267 75 G C 0.059 174.679 174.900 -0.467 0.000 0.975 75 G CA 0.260 45.227 45.100 -0.221 0.000 0.644 75 G HN 0.834 nan 8.290 nan 0.000 0.537 76 V N 0.403 120.153 119.914 -0.274 0.000 2.383 76 V HA 0.465 4.607 4.120 0.037 0.000 0.275 76 V C 0.814 176.844 176.094 -0.108 0.000 1.036 76 V CA -0.297 61.874 62.300 -0.214 0.000 0.889 76 V CB 1.211 32.977 31.823 -0.095 0.000 0.985 76 V HN 0.450 nan 8.190 nan 0.000 0.459 77 H N 4.574 123.669 119.070 0.041 0.000 2.542 77 H HA 0.449 5.027 4.556 0.036 0.000 0.283 77 H C 0.144 175.565 175.328 0.155 0.000 1.059 77 H CA -0.248 55.851 56.048 0.085 0.000 1.162 77 H CB 0.399 30.190 29.762 0.047 0.000 1.539 77 H HN 0.614 nan 8.280 nan 0.000 0.543 78 M N 0.208 119.908 119.600 0.168 0.000 2.618 78 M HA 0.503 5.005 4.480 0.037 0.000 0.281 78 M C -1.914 174.257 176.300 -0.214 0.000 1.267 78 M CA -1.393 53.949 55.300 0.070 0.000 0.845 78 M CB 3.044 35.666 32.600 0.038 0.000 1.732 78 M HN -0.097 nan 8.290 nan 0.000 0.461 79 L N 0.869 121.846 121.223 -0.409 0.000 2.526 79 L HA 0.460 4.822 4.340 0.037 0.000 0.263 79 L C -0.876 175.819 176.870 -0.292 0.000 0.943 79 L CA 0.168 54.696 54.840 -0.520 0.000 0.859 79 L CB 2.238 43.637 42.059 -1.099 0.000 1.313 79 L HN 0.825 nan 8.230 nan 0.000 0.406 80 D N 3.076 123.358 120.400 -0.196 0.000 2.277 80 D HA 0.406 5.068 4.640 0.037 0.000 0.209 80 D C 0.084 176.342 176.300 -0.069 0.000 0.970 80 D CA 1.014 54.948 54.000 -0.110 0.000 0.874 80 D CB 1.082 41.822 40.800 -0.099 0.000 0.982 80 D HN 0.546 nan 8.370 nan 0.000 0.504 81 A N -0.004 122.758 122.820 -0.096 0.000 2.608 81 A HA 0.656 4.998 4.320 0.037 0.000 0.292 81 A C -1.707 175.807 177.584 -0.116 0.000 1.066 81 A CA -0.360 51.654 52.037 -0.039 0.000 0.676 81 A CB 1.424 20.417 19.000 -0.012 0.000 1.277 81 A HN 0.043 nan 8.150 nan 0.000 0.413 82 A N 0.310 123.075 122.820 -0.092 0.000 2.342 82 A HA 0.771 5.112 4.320 0.037 0.000 0.323 82 A C -0.962 176.432 177.584 -0.316 0.000 1.125 82 A CA -0.535 51.325 52.037 -0.295 0.000 0.785 82 A CB 1.321 20.101 19.000 -0.366 0.000 1.221 82 A HN 1.559 nan 8.150 nan 0.000 0.463 83 V N 2.333 121.924 119.914 -0.539 0.000 2.540 83 V HA 0.439 4.581 4.120 0.037 0.000 0.302 83 V C -1.351 174.414 176.094 -0.549 0.000 1.035 83 V CA -0.388 61.628 62.300 -0.474 0.000 0.873 83 V CB 1.414 32.795 31.823 -0.737 0.000 0.992 83 V HN 0.801 nan 8.190 nan 0.000 0.428 84 Y N 1.833 122.123 120.300 -0.017 0.000 2.377 84 Y HA 0.385 4.957 4.550 0.036 0.000 0.339 84 Y C 1.558 177.586 175.900 0.214 0.000 1.011 84 Y CA -0.314 57.825 58.100 0.064 0.000 1.093 84 Y CB 2.229 40.697 38.460 0.012 0.000 1.201 84 Y HN 0.784 nan 8.280 nan 0.000 0.455 85 T N -1.949 112.835 114.554 0.383 0.000 2.894 85 T HA 0.027 4.399 4.350 0.037 0.000 0.258 85 T C 0.069 174.897 174.700 0.214 0.000 1.043 85 T CA 1.407 63.704 62.100 0.328 0.000 1.141 85 T CB -0.157 68.886 68.868 0.292 0.000 0.873 85 T HN 0.808 nan 8.240 nan 0.000 0.449 86 H N -1.047 117.999 119.070 -0.041 0.000 2.938 86 H HA 0.285 4.862 4.556 0.035 0.000 0.273 86 H C -3.641 171.617 175.328 -0.118 0.000 1.380 86 H CA -1.731 54.223 56.048 -0.156 0.000 1.314 86 H CB 0.119 29.700 29.762 -0.302 0.000 1.880 86 H HN -0.023 nan 8.280 nan 0.000 0.489 87 P HA 0.295 nan 4.420 nan 0.000 0.208 87 P C -0.830 176.418 177.300 -0.085 0.000 1.863 87 P CA 0.108 63.112 63.100 -0.160 0.000 1.037 87 P CB -0.650 31.010 31.700 -0.066 0.000 1.881 88 H N 0.220 119.100 119.070 -0.316 0.000 2.472 88 H HA 0.423 5.003 4.556 0.039 0.000 0.338 88 H C 1.449 176.685 175.328 -0.154 0.000 1.133 88 H CA -0.809 55.149 56.048 -0.149 0.000 1.216 88 H CB 2.187 31.930 29.762 -0.031 0.000 1.497 88 H HN 0.103 nan 8.280 nan 0.000 0.500 89 A N 2.326 125.053 122.820 -0.156 0.000 1.909 89 A HA -0.318 4.024 4.320 0.037 0.000 0.221 89 A C 1.877 179.244 177.584 -0.360 0.000 1.223 89 A CA 2.358 53.980 52.037 -0.692 0.000 0.658 89 A CB -0.595 18.190 19.000 -0.358 0.000 0.831 89 A HN 0.947 nan 8.150 nan 0.000 0.462 90 D N -1.738 118.609 120.400 -0.088 0.000 2.378 90 D HA -0.154 4.508 4.640 0.037 0.000 0.222 90 D C 1.116 177.262 176.300 -0.256 0.000 0.980 90 D CA 1.305 55.230 54.000 -0.125 0.000 0.907 90 D CB -0.699 40.032 40.800 -0.116 0.000 0.899 90 D HN 0.775 nan 8.370 nan 0.000 0.527 91 H N -0.392 118.664 119.070 -0.024 0.000 2.827 91 H HA 0.266 4.843 4.556 0.036 0.000 0.269 91 H C 1.698 177.061 175.328 0.058 0.000 1.031 91 H CA 0.343 56.404 56.048 0.023 0.000 1.202 91 H CB 1.302 31.046 29.762 -0.029 0.000 1.511 91 H HN 0.319 nan 8.280 nan 0.000 0.517 92 I N -3.809 116.808 120.570 0.079 0.000 4.864 92 I HA 0.136 4.328 4.170 0.037 0.000 0.337 92 I C 1.042 177.185 176.117 0.043 0.000 1.283 92 I CA -0.013 61.321 61.300 0.057 0.000 1.350 92 I CB 0.025 38.030 38.000 0.008 0.000 1.412 92 I HN -0.055 nan 8.210 nan 0.000 0.487 93 H N 1.902 120.989 119.070 0.028 0.000 2.556 93 H HA 0.201 4.778 4.556 0.036 0.000 0.268 93 H C 1.844 177.164 175.328 -0.014 0.000 0.996 93 H CA 0.434 56.510 56.048 0.047 0.000 1.157 93 H CB 0.467 30.325 29.762 0.160 0.000 1.355 93 H HN 0.573 nan 8.280 nan 0.000 0.597 94 G N 0.160 109.018 108.800 0.096 0.000 3.284 94 G HA2 -0.019 3.963 3.960 0.037 0.000 0.236 94 G HA3 -0.019 3.963 3.960 0.037 0.000 0.236 94 G C 1.359 176.303 174.900 0.073 0.000 1.158 94 G CA -0.302 44.873 45.100 0.125 0.000 0.774 94 G HN 0.365 nan 8.290 nan 0.000 0.545 95 I N 0.222 120.705 120.570 -0.146 0.000 2.248 95 I HA -0.240 3.952 4.170 0.037 0.000 0.248 95 I C 2.249 178.293 176.117 -0.121 0.000 1.107 95 I CA 1.860 63.028 61.300 -0.221 0.000 1.373 95 I CB 0.141 37.817 38.000 -0.539 0.000 1.055 95 I HN 0.244 nan 8.210 nan 0.000 0.418 96 D N 0.522 120.867 120.400 -0.092 0.000 2.178 96 D HA -0.234 4.428 4.640 0.037 0.000 0.201 96 D C 1.575 177.908 176.300 0.054 0.000 0.980 96 D CA 1.252 55.253 54.000 0.002 0.000 0.842 96 D CB -0.029 40.822 40.800 0.085 0.000 0.948 96 D HN 0.358 nan 8.370 nan 0.000 0.472 97 D N -0.264 120.211 120.400 0.125 0.000 2.378 97 D HA -0.053 4.608 4.640 0.037 0.000 0.227 97 D C 1.835 178.253 176.300 0.197 0.000 1.012 97 D CA 0.149 54.224 54.000 0.126 0.000 0.905 97 D CB 0.038 40.905 40.800 0.112 0.000 0.895 97 D HN 0.398 nan 8.370 nan 0.000 0.532 98 L N 0.293 121.699 121.223 0.305 0.000 2.353 98 L HA -0.097 4.265 4.340 0.037 0.000 0.220 98 L C 2.527 179.496 176.870 0.164 0.000 1.133 98 L CA 0.482 55.530 54.840 0.347 0.000 0.798 98 L CB -0.258 41.948 42.059 0.244 0.000 0.922 98 L HN -0.044 nan 8.230 nan 0.000 0.445 99 R N 0.032 120.563 120.500 0.052 0.000 2.103 99 R HA -0.191 4.171 4.340 0.037 0.000 0.242 99 R C 2.152 178.442 176.300 -0.017 0.000 1.142 99 R CA 2.124 58.236 56.100 0.019 0.000 0.960 99 R CB -0.317 29.990 30.300 0.012 0.000 0.858 99 R HN 0.248 nan 8.270 nan 0.000 0.439 100 T N 0.200 114.677 114.554 -0.128 0.000 2.720 100 T HA -0.180 4.192 4.350 0.037 0.000 0.268 100 T C 1.358 175.976 174.700 -0.136 0.000 1.037 100 T CA 1.736 63.721 62.100 -0.192 0.000 1.144 100 T CB -0.390 68.264 68.868 -0.358 0.000 0.864 100 T HN 0.346 nan 8.240 nan 0.000 0.444 101 Y N 0.844 121.156 120.300 0.020 0.000 2.352 101 Y HA -0.025 4.546 4.550 0.036 0.000 0.292 101 Y C 2.509 178.424 175.900 0.024 0.000 1.136 101 Y CA -0.204 57.910 58.100 0.024 0.000 1.227 101 Y CB -1.092 37.393 38.460 0.042 0.000 0.991 101 Y HN 0.034 nan 8.280 nan 0.000 0.545 102 V N -1.022 118.989 119.914 0.161 0.000 2.343 102 V HA -0.251 3.891 4.120 0.037 0.000 0.247 102 V C 2.236 178.372 176.094 0.070 0.000 1.051 102 V CA 1.576 63.936 62.300 0.100 0.000 1.036 102 V CB -0.828 31.037 31.823 0.070 0.000 0.654 102 V HN 0.243 nan 8.190 nan 0.000 0.451 103 V N 0.261 120.206 119.914 0.051 0.000 2.261 103 V HA -0.260 3.882 4.120 0.037 0.000 0.246 103 V C 2.306 178.424 176.094 0.039 0.000 1.047 103 V CA 2.237 64.557 62.300 0.034 0.000 1.015 103 V CB -0.785 31.047 31.823 0.014 0.000 0.642 103 V HN 0.536 nan 8.190 nan 0.000 0.446 104 D N 0.561 120.991 120.400 0.051 0.000 2.104 104 D HA -0.148 4.514 4.640 0.037 0.000 0.194 104 D C 1.927 178.265 176.300 0.063 0.000 0.994 104 D CA 1.404 55.439 54.000 0.060 0.000 0.830 104 D CB -0.450 40.407 40.800 0.095 0.000 0.959 104 D HN 0.404 nan 8.370 nan 0.000 0.452 105 N N -0.305 118.442 118.700 0.079 0.000 2.446 105 N HA 0.038 4.800 4.740 0.037 0.000 0.179 105 N C 1.340 176.877 175.510 0.046 0.000 1.054 105 N CA 1.004 54.091 53.050 0.061 0.000 0.905 105 N CB 0.319 38.847 38.487 0.068 0.000 0.973 105 N HN 0.260 nan 8.380 nan 0.000 0.448 106 G N -0.128 108.699 108.800 0.045 0.000 2.179 106 G HA2 -0.264 3.718 3.960 0.037 0.000 0.257 106 G HA3 -0.264 3.718 3.960 0.037 0.000 0.257 106 G C 0.204 175.125 174.900 0.036 0.000 1.010 106 G CA 0.914 46.035 45.100 0.036 0.000 0.736 106 G HN 0.799 nan 8.290 nan 0.000 0.513 107 R N -0.957 119.570 120.500 0.044 0.000 2.643 107 R HA 0.802 5.164 4.340 0.037 0.000 0.269 107 R C 0.114 176.445 176.300 0.051 0.000 1.037 107 R CA -0.257 55.870 56.100 0.045 0.000 0.894 107 R CB 0.675 31.003 30.300 0.046 0.000 1.238 107 R HN 0.774 nan 8.270 nan 0.000 0.459 108 L N 1.581 122.832 121.223 0.046 0.000 2.529 108 L HA 0.195 4.557 4.340 0.037 0.000 0.287 108 L C 0.976 177.882 176.870 0.060 0.000 1.241 108 L CA -0.184 54.683 54.840 0.044 0.000 0.857 108 L CB 0.466 42.548 42.059 0.037 0.000 1.113 108 L HN 0.843 nan 8.230 nan 0.000 0.504 109 M N 3.519 123.153 119.600 0.057 0.000 2.184 109 M HA 0.113 4.615 4.480 0.037 0.000 0.351 109 M C -0.486 175.864 176.300 0.085 0.000 1.395 109 M CA 0.051 55.394 55.300 0.072 0.000 1.117 109 M CB 0.035 32.682 32.600 0.079 0.000 1.708 109 M HN 0.311 nan 8.290 nan 0.000 0.468 110 D N 5.202 125.666 120.400 0.106 0.000 2.371 110 D HA 0.272 4.934 4.640 0.037 0.000 0.256 110 D C -0.360 176.012 176.300 0.120 0.000 1.193 110 D CA 0.227 54.309 54.000 0.137 0.000 0.881 110 D CB 0.546 41.415 40.800 0.114 0.000 1.143 110 D HN 0.556 nan 8.370 nan 0.000 0.473 111 V N 0.850 120.818 119.914 0.090 0.000 2.815 111 V HA 0.616 4.758 4.120 0.037 0.000 0.314 111 V C -1.213 174.841 176.094 -0.068 0.000 1.064 111 V CA -0.853 61.531 62.300 0.140 0.000 0.952 111 V CB 1.547 33.526 31.823 0.259 0.000 1.020 111 V HN 0.353 nan 8.190 nan 0.000 0.439 112 Y N 2.114 122.432 120.300 0.031 0.000 2.361 112 Y HA 0.889 5.461 4.550 0.036 0.000 0.337 112 Y C 0.285 176.173 175.900 -0.020 0.000 0.965 112 Y CA -0.123 57.913 58.100 -0.106 0.000 1.091 112 Y CB 2.259 40.483 38.460 -0.392 0.000 1.182 112 Y HN 1.189 nan 8.280 nan 0.000 0.450 113 A N 2.601 125.442 122.820 0.035 0.000 2.604 113 A HA 0.545 4.887 4.320 0.037 0.000 0.295 113 A C -1.171 176.384 177.584 -0.047 0.000 1.067 113 A CA -1.122 50.938 52.037 0.037 0.000 0.683 113 A CB 1.046 20.036 19.000 -0.017 0.000 1.281 113 A HN 0.788 nan 8.150 nan 0.000 0.407 114 N N 0.610 119.290 118.700 -0.034 0.000 2.294 114 N HA 0.171 4.933 4.740 0.037 0.000 0.248 114 N C 0.867 176.316 175.510 -0.102 0.000 1.300 114 N CA 0.008 53.019 53.050 -0.065 0.000 0.925 114 N CB 0.303 38.757 38.487 -0.054 0.000 1.188 114 N HN 0.781 nan 8.380 nan 0.000 0.512 115 R N -0.950 119.496 120.500 -0.091 0.000 2.073 115 R HA -0.107 4.255 4.340 0.037 0.000 0.234 115 R C 2.003 178.233 176.300 -0.117 0.000 1.134 115 R CA 1.232 57.270 56.100 -0.104 0.000 0.952 115 R CB -0.551 29.709 30.300 -0.067 0.000 0.850 115 R HN 0.641 nan 8.270 nan 0.000 0.433 116 L N 0.500 121.669 121.223 -0.089 0.000 2.013 116 L HA -0.202 4.160 4.340 0.037 0.000 0.212 116 L C 1.978 178.782 176.870 -0.109 0.000 1.073 116 L CA 2.318 57.108 54.840 -0.083 0.000 0.753 116 L CB -0.634 41.387 42.059 -0.064 0.000 0.890 116 L HN 0.176 nan 8.230 nan 0.000 0.432 117 T N -0.587 113.897 114.554 -0.117 0.000 2.737 117 T HA -0.180 4.192 4.350 0.037 0.000 0.265 117 T C 1.940 176.494 174.700 -0.242 0.000 1.038 117 T CA 1.513 63.530 62.100 -0.138 0.000 1.144 117 T CB -0.294 68.523 68.868 -0.086 0.000 0.866 117 T HN 0.384 nan 8.240 nan 0.000 0.434 118 R N 1.284 121.595 120.500 -0.316 0.000 2.073 118 R HA -0.116 4.246 4.340 0.037 0.000 0.234 118 R C 2.062 177.871 176.300 -0.819 0.000 1.134 118 R CA 1.689 57.424 56.100 -0.608 0.000 0.952 118 R CB -0.239 29.723 30.300 -0.563 0.000 0.850 118 R HN 0.235 nan 8.270 nan 0.000 0.433 119 N N 0.120 118.555 118.700 -0.441 0.000 2.166 119 N HA -0.161 4.601 4.740 0.037 0.000 0.186 119 N C 2.090 177.519 175.510 -0.136 0.000 1.019 119 N CA 1.988 54.902 53.050 -0.228 0.000 0.856 119 N CB -0.484 37.957 38.487 -0.078 0.000 0.993 119 N HN 0.381 nan 8.380 nan 0.000 0.426 120 R N 1.260 121.681 120.500 -0.131 0.000 2.073 120 R HA 0.111 4.473 4.340 0.037 0.000 0.229 120 R C 2.448 178.740 176.300 -0.014 0.000 1.120 120 R CA 1.011 57.080 56.100 -0.051 0.000 0.967 120 R CB -1.572 28.711 30.300 -0.030 0.000 0.862 120 R HN 0.228 nan 8.270 nan 0.000 0.436 121 L N -0.592 120.595 121.223 -0.060 0.000 2.079 121 L HA -0.174 4.188 4.340 0.037 0.000 0.210 121 L C 2.704 179.731 176.870 0.262 0.000 1.081 121 L CA 1.397 56.315 54.840 0.130 0.000 0.752 121 L CB -0.577 41.488 42.059 0.011 0.000 0.896 121 L HN 0.349 nan 8.230 nan 0.000 0.433 122 Y N 0.296 120.574 120.300 -0.037 0.000 2.181 122 Y HA -0.245 4.327 4.550 0.037 0.000 0.288 122 Y C 2.511 178.417 175.900 0.010 0.000 1.146 122 Y CA 0.744 58.794 58.100 -0.083 0.000 1.164 122 Y CB -0.830 37.498 38.460 -0.220 0.000 0.982 122 Y HN 0.253 nan 8.280 nan 0.000 0.515 123 D N -1.108 119.377 120.400 0.142 0.000 2.144 123 D HA -0.110 4.552 4.640 0.037 0.000 0.200 123 D C 2.074 178.363 176.300 -0.019 0.000 0.978 123 D CA 2.116 56.146 54.000 0.050 0.000 0.833 123 D CB -0.331 40.474 40.800 0.009 0.000 0.961 123 D HN 0.481 nan 8.370 nan 0.000 0.470 124 T N -3.091 111.404 114.554 -0.098 0.000 2.990 124 T HA 0.105 4.477 4.350 0.037 0.000 0.249 124 T C 0.825 175.120 174.700 -0.675 0.000 1.039 124 T CA -0.132 61.717 62.100 -0.419 0.000 1.036 124 T CB -0.025 68.547 68.868 -0.493 0.000 0.994 124 T HN -0.049 nan 8.240 nan 0.000 0.489 125 F N 1.540 121.590 119.950 0.167 0.000 2.749 125 F HA 0.602 5.150 4.527 0.035 0.000 0.380 125 F C 1.809 177.677 175.800 0.113 0.000 1.365 125 F CA -1.536 56.532 58.000 0.115 0.000 1.186 125 F CB 0.209 39.200 39.000 -0.016 0.000 1.080 125 F HN 0.174 nan 8.300 nan 0.000 0.513 126 G N 0.574 109.566 108.800 0.320 0.000 2.469 126 G HA2 -0.383 3.599 3.960 0.037 0.000 0.220 126 G HA3 -0.383 3.599 3.960 0.037 0.000 0.220 126 G C 1.562 176.606 174.900 0.240 0.000 1.136 126 G CA 1.578 46.874 45.100 0.326 0.000 0.759 126 G HN 0.620 nan 8.290 nan 0.000 0.562 127 Y N -0.207 120.175 120.300 0.136 0.000 2.465 127 Y HA -0.040 4.532 4.550 0.036 0.000 0.289 127 Y C 2.341 178.250 175.900 0.015 0.000 1.150 127 Y CA 0.238 58.382 58.100 0.073 0.000 1.293 127 Y CB -1.072 37.411 38.460 0.039 0.000 0.977 127 Y HN 0.131 nan 8.280 nan 0.000 0.556 128 C N -0.072 118.750 119.300 -0.797 0.000 2.448 128 C HA 0.023 4.505 4.460 0.037 0.000 0.280 128 C C 2.081 176.661 174.990 -0.683 0.000 1.398 128 C CA 0.545 59.064 59.018 -0.833 0.000 1.774 128 C CB -1.583 25.530 27.740 -1.044 0.000 1.888 128 C HN 0.640 nan 8.230 nan 0.000 0.519 129 F N 0.080 119.989 119.950 -0.069 0.000 2.500 129 F HA 0.223 4.771 4.527 0.036 0.000 0.285 129 F C 1.021 176.800 175.800 -0.035 0.000 1.088 129 F CA 0.356 58.339 58.000 -0.029 0.000 1.432 129 F CB 0.159 39.155 39.000 -0.006 0.000 1.131 129 F HN 0.101 nan 8.300 nan 0.000 0.582 130 E N -0.255 120.031 120.200 0.144 0.000 2.304 130 E HA 0.241 4.613 4.350 0.037 0.000 0.277 130 E C -1.143 175.520 176.600 0.105 0.000 0.898 130 E CA -0.466 55.989 56.400 0.092 0.000 0.764 130 E CB 1.551 31.283 29.700 0.054 0.000 1.216 130 E HN -0.156 nan 8.360 nan 0.000 0.419 131 T N 6.061 120.671 114.554 0.094 0.000 2.793 131 T HA 0.140 4.512 4.350 0.037 0.000 0.289 131 T C -1.969 172.787 174.700 0.093 0.000 0.956 131 T CA -0.717 61.451 62.100 0.112 0.000 1.177 131 T CB 0.174 69.096 68.868 0.090 0.000 0.897 131 T HN 0.328 nan 8.240 nan 0.000 0.533 132 P HA 0.266 nan 4.420 nan 0.000 0.276 132 P C -0.190 177.144 177.300 0.056 0.000 1.261 132 P CA -0.633 62.514 63.100 0.078 0.000 0.800 132 P CB 0.539 32.291 31.700 0.087 0.000 1.066 133 V N 0.595 120.531 119.914 0.037 0.000 2.720 133 V HA 0.199 4.341 4.120 0.037 0.000 0.307 133 V C 1.773 177.884 176.094 0.028 0.000 1.071 133 V CA 1.908 64.223 62.300 0.026 0.000 1.199 133 V CB -0.585 31.247 31.823 0.016 0.000 0.900 133 V HN 1.106 nan 8.190 nan 0.000 0.494 134 G N 3.440 112.254 108.800 0.023 0.000 2.143 134 G HA2 -0.225 3.757 3.960 0.037 0.000 0.249 134 G HA3 -0.225 3.757 3.960 0.037 0.000 0.249 134 G C 0.215 175.133 174.900 0.031 0.000 0.981 134 G CA 0.320 45.432 45.100 0.020 0.000 0.665 134 G HN 1.118 nan 8.290 nan 0.000 0.528 135 S N -1.314 114.414 115.700 0.047 0.000 2.566 135 S HA 0.768 5.260 4.470 0.037 0.000 0.298 135 S C 0.962 175.583 174.600 0.036 0.000 1.083 135 S CA 0.549 58.795 58.200 0.077 0.000 0.978 135 S CB 1.937 65.226 63.200 0.149 0.000 1.073 135 S HN 0.478 nan 8.310 nan 0.000 0.491 136 S N 1.706 117.389 115.700 -0.027 0.000 2.559 136 S HA 0.273 4.765 4.470 0.037 0.000 0.226 136 S C -0.773 173.762 174.600 -0.109 0.000 1.000 136 S CA -0.235 57.908 58.200 -0.094 0.000 0.948 136 S CB -0.130 62.967 63.200 -0.171 0.000 0.870 136 S HN 0.705 nan 8.310 nan 0.000 0.497 137 Y N 3.180 123.500 120.300 0.034 0.000 2.537 137 Y HA 0.263 4.835 4.550 0.037 0.000 0.339 137 Y C -2.314 173.620 175.900 0.056 0.000 1.066 137 Y CA -2.197 55.933 58.100 0.050 0.000 1.357 137 Y CB -0.233 38.275 38.460 0.079 0.000 1.175 137 Y HN 0.123 nan 8.280 nan 0.000 0.525 138 P HA 0.062 nan 4.420 nan 0.000 0.270 138 P C -2.449 174.917 177.300 0.110 0.000 1.223 138 P CA -1.022 62.142 63.100 0.108 0.000 0.785 138 P CB 0.144 31.886 31.700 0.070 0.000 0.923 139 P HA 0.133 nan 4.420 nan 0.000 0.272 139 P C 0.373 177.660 177.300 -0.021 0.000 1.240 139 P CA 0.125 63.227 63.100 0.004 0.000 0.791 139 P CB 0.237 31.942 31.700 0.008 0.000 0.978 140 I N -2.927 117.580 120.570 -0.105 0.000 4.403 140 I HA 0.308 4.500 4.170 0.037 0.000 0.331 140 I C -0.204 175.854 176.117 -0.098 0.000 1.327 140 I CA 0.176 61.427 61.300 -0.081 0.000 1.175 140 I CB 0.138 38.092 38.000 -0.076 0.000 1.165 140 I HN 0.008 nan 8.210 nan 0.000 0.413 141 L N 1.021 122.135 121.223 -0.181 0.000 2.342 141 L HA 0.584 4.946 4.340 0.037 0.000 0.271 141 L C -0.377 176.520 176.870 0.045 0.000 1.008 141 L CA -0.730 54.036 54.840 -0.123 0.000 0.818 141 L CB 1.997 43.835 42.059 -0.369 0.000 1.296 141 L HN 0.017 nan 8.230 nan 0.000 0.427 142 S N 2.560 118.313 115.700 0.088 0.000 2.596 142 S HA 0.555 5.047 4.470 0.037 0.000 0.318 142 S C -0.634 173.976 174.600 0.017 0.000 1.097 142 S CA -0.593 57.644 58.200 0.061 0.000 1.080 142 S CB 0.998 64.217 63.200 0.031 0.000 0.991 142 S HN 0.490 nan 8.310 nan 0.000 0.471 143 M N 5.732 125.314 119.600 -0.029 0.000 2.233 143 M HA 0.446 4.948 4.480 0.037 0.000 0.355 143 M C -1.080 174.956 176.300 -0.439 0.000 1.191 143 M CA 0.082 55.324 55.300 -0.097 0.000 1.101 143 M CB 0.532 33.125 32.600 -0.011 0.000 1.592 143 M HN 0.650 nan 8.290 nan 0.000 0.461 144 H N 2.044 120.893 119.070 -0.368 0.000 2.589 144 H HA 0.259 4.836 4.556 0.036 0.000 0.351 144 H C -1.330 173.813 175.328 -0.308 0.000 1.074 144 H CA -0.889 54.906 56.048 -0.422 0.000 1.203 144 H CB 1.500 30.741 29.762 -0.869 0.000 1.558 144 H HN 0.677 nan 8.280 nan 0.000 0.522 145 D N 3.057 123.398 120.400 -0.097 0.000 2.382 145 D HA 0.254 4.916 4.640 0.037 0.000 0.245 145 D C 0.065 176.302 176.300 -0.105 0.000 1.120 145 D CA -0.171 53.775 54.000 -0.089 0.000 0.890 145 D CB 0.623 41.387 40.800 -0.060 0.000 1.201 145 D HN 0.475 nan 8.370 nan 0.000 0.433 146 I N -0.583 119.910 120.570 -0.128 0.000 2.934 146 I HA 0.901 5.093 4.170 0.037 0.000 0.306 146 I C -1.341 174.744 176.117 -0.053 0.000 1.110 146 I CA -1.288 59.919 61.300 -0.155 0.000 1.019 146 I CB 2.230 39.999 38.000 -0.385 0.000 1.227 146 I HN 0.449 nan 8.210 nan 0.000 0.434 147 A N 3.353 126.172 122.820 -0.001 0.000 2.589 147 A HA 0.825 5.167 4.320 0.037 0.000 0.296 147 A C -3.071 174.517 177.584 0.007 0.000 1.062 147 A CA -1.439 50.596 52.037 -0.003 0.000 0.686 147 A CB 1.414 20.417 19.000 0.005 0.000 1.282 147 A HN 0.532 nan 8.150 nan 0.000 0.404 148 P HA 0.216 nan 4.420 nan 0.000 0.264 148 P C -0.121 177.175 177.300 -0.006 0.000 1.183 148 P CA 0.903 63.971 63.100 -0.053 0.000 0.763 148 P CB 0.251 31.928 31.700 -0.037 0.000 0.807 149 E N -1.347 118.820 120.200 -0.055 0.000 3.628 149 E HA -0.148 4.224 4.350 0.037 0.000 0.309 149 E C -0.600 176.058 176.600 0.096 0.000 0.839 149 E CA 0.784 57.205 56.400 0.035 0.000 1.123 149 E CB -2.212 27.574 29.700 0.142 0.000 1.568 149 E HN 0.446 nan 8.360 nan 0.000 0.440 150 T N 2.054 116.668 114.554 0.100 0.000 2.893 150 T HA 0.383 4.755 4.350 0.037 0.000 0.324 150 T C -2.487 172.350 174.700 0.229 0.000 1.082 150 T CA -1.181 61.008 62.100 0.149 0.000 0.983 150 T CB 1.597 70.547 68.868 0.137 0.000 1.005 150 T HN -0.111 nan 8.240 nan 0.000 0.475 151 P HA 0.344 nan 4.420 nan 0.000 0.269 151 P C -0.783 176.687 177.300 0.283 0.000 1.209 151 P CA -0.335 62.875 63.100 0.184 0.000 0.776 151 P CB 0.275 32.043 31.700 0.114 0.000 0.876 152 F N -1.524 118.503 119.950 0.128 0.000 2.599 152 F HA 0.777 5.326 4.527 0.036 0.000 0.311 152 F C -0.794 175.056 175.800 0.083 0.000 1.076 152 F CA -0.949 57.104 58.000 0.089 0.000 0.937 152 F CB 1.296 40.336 39.000 0.067 0.000 1.282 152 F HN 0.030 nan 8.300 nan 0.000 0.460 153 S N 2.012 117.800 115.700 0.146 0.000 2.513 153 S HA 0.706 5.198 4.470 0.037 0.000 0.299 153 S C -0.865 173.758 174.600 0.037 0.000 1.087 153 S CA -0.639 57.586 58.200 0.042 0.000 1.012 153 S CB 1.622 64.841 63.200 0.031 0.000 1.044 153 S HN 0.577 nan 8.310 nan 0.000 0.485 154 I N 2.809 123.372 120.570 -0.013 0.000 2.354 154 I HA 0.337 4.529 4.170 0.037 0.000 0.292 154 I C -0.023 176.075 176.117 -0.033 0.000 0.989 154 I CA -0.589 60.672 61.300 -0.065 0.000 1.188 154 I CB 1.228 39.130 38.000 -0.163 0.000 1.342 154 I HN 0.439 nan 8.210 nan 0.000 0.457 155 E N 4.270 124.459 120.200 -0.018 0.000 2.283 155 E HA 0.761 5.133 4.350 0.037 0.000 0.267 155 E C 0.119 176.697 176.600 -0.037 0.000 1.045 155 E CA -0.371 56.017 56.400 -0.021 0.000 0.884 155 E CB 2.026 31.726 29.700 -0.000 0.000 1.106 155 E HN 0.834 nan 8.360 nan 0.000 0.408 156 G N -0.815 107.956 108.800 -0.049 0.000 2.428 156 G HA2 0.366 4.348 3.960 0.037 0.000 0.304 156 G HA3 0.366 4.348 3.960 0.037 0.000 0.304 156 G C 0.085 174.946 174.900 -0.066 0.000 1.303 156 G CA -0.091 44.973 45.100 -0.061 0.000 0.825 156 G HN 0.374 nan 8.290 nan 0.000 0.484 157 A N -0.896 121.878 122.820 -0.077 0.000 2.019 157 A HA 0.275 4.617 4.320 0.037 0.000 0.219 157 A C 2.305 179.841 177.584 -0.080 0.000 1.164 157 A CA 2.642 54.638 52.037 -0.068 0.000 0.644 157 A CB -0.639 18.320 19.000 -0.068 0.000 0.805 157 A HN 1.747 nan 8.150 nan 0.000 0.449 158 G N -1.676 107.052 108.800 -0.121 0.000 2.985 158 G HA2 0.457 4.439 3.960 0.037 0.000 0.209 158 G HA3 0.457 4.439 3.960 0.037 0.000 0.209 158 G C 0.839 175.684 174.900 -0.091 0.000 1.165 158 G CA 0.623 45.646 45.100 -0.127 0.000 0.776 158 G HN 1.619 nan 8.290 nan 0.000 0.541 159 G N -1.257 107.497 108.800 -0.076 0.000 2.592 159 G HA2 0.422 4.404 3.960 0.037 0.000 0.684 159 G HA3 0.422 4.404 3.960 0.037 0.000 0.684 159 G C -0.046 174.812 174.900 -0.070 0.000 1.291 159 G CA -0.377 44.688 45.100 -0.059 0.000 0.891 159 G HN 1.219 nan 8.290 nan 0.000 0.544 160 A N -0.547 122.240 122.820 -0.055 0.000 2.371 160 A HA 0.726 5.068 4.320 0.037 0.000 0.257 160 A C 0.461 177.995 177.584 -0.083 0.000 1.089 160 A CA 0.028 52.033 52.037 -0.054 0.000 0.794 160 A CB 0.237 19.219 19.000 -0.030 0.000 1.029 160 A HN 1.201 nan 8.150 nan 0.000 0.488 161 I N 1.696 122.213 120.570 -0.088 0.000 2.389 161 I HA 0.367 4.559 4.170 0.037 0.000 0.288 161 I C 0.343 176.371 176.117 -0.149 0.000 0.999 161 I CA -0.327 60.876 61.300 -0.161 0.000 1.129 161 I CB 1.589 39.475 38.000 -0.191 0.000 1.288 161 I HN 0.742 nan 8.210 nan 0.000 0.444 162 R N 5.901 126.264 120.500 -0.228 0.000 2.294 162 R HA 0.549 4.911 4.340 0.037 0.000 0.319 162 R C -1.601 174.476 176.300 -0.372 0.000 0.984 162 R CA -0.389 55.595 56.100 -0.192 0.000 0.861 162 R CB 0.879 31.113 30.300 -0.109 0.000 1.104 162 R HN 0.333 nan 8.270 nan 0.000 0.451 163 F N 2.065 121.697 119.950 -0.530 0.000 2.443 163 F HA 0.311 4.860 4.527 0.036 0.000 0.335 163 F C 0.093 175.682 175.800 -0.353 0.000 1.104 163 F CA -0.576 57.103 58.000 -0.535 0.000 1.013 163 F CB 2.046 40.346 39.000 -1.167 0.000 1.136 163 F HN 0.425 nan 8.300 nan 0.000 0.470 164 E N 4.884 125.140 120.200 0.092 0.000 2.183 164 E HA 0.256 4.628 4.350 0.037 0.000 0.250 164 E C -2.547 174.114 176.600 0.103 0.000 0.901 164 E CA -2.092 54.372 56.400 0.107 0.000 0.741 164 E CB 1.136 30.937 29.700 0.169 0.000 1.182 164 E HN 0.188 nan 8.360 nan 0.000 0.425 165 P HA 0.223 nan 4.420 nan 0.000 0.277 165 P C -0.886 176.190 177.300 -0.372 0.000 1.240 165 P CA -0.323 62.628 63.100 -0.247 0.000 0.798 165 P CB 0.524 32.249 31.700 0.042 0.000 0.979 166 F N -2.270 117.396 119.950 -0.473 0.000 2.668 166 F HA 0.573 5.122 4.527 0.036 0.000 0.309 166 F C -0.459 175.187 175.800 -0.256 0.000 1.117 166 F CA -1.456 56.310 58.000 -0.391 0.000 0.951 166 F CB 0.704 39.441 39.000 -0.438 0.000 1.323 166 F HN 0.185 nan 8.300 nan 0.000 0.451 167 S N 0.681 116.431 115.700 0.084 0.000 2.548 167 S HA 0.475 4.967 4.470 0.037 0.000 0.277 167 S C -0.810 173.858 174.600 0.113 0.000 1.315 167 S CA -0.232 57.980 58.200 0.019 0.000 1.050 167 S CB 0.399 63.622 63.200 0.037 0.000 0.918 167 S HN 0.670 nan 8.310 nan 0.000 0.497 168 Q N 2.394 122.177 119.800 -0.028 0.000 2.372 168 Q HA 0.494 4.856 4.340 0.037 0.000 0.273 168 Q C -1.234 174.688 176.000 -0.130 0.000 1.078 168 Q CA -1.016 54.760 55.803 -0.045 0.000 0.806 168 Q CB 2.125 30.774 28.738 -0.149 0.000 1.332 168 Q HN 0.511 nan 8.270 nan 0.000 0.435 169 V N 1.859 121.686 119.914 -0.146 0.000 2.530 169 V HA 0.100 4.242 4.120 0.037 0.000 0.282 169 V C -0.452 175.518 176.094 -0.206 0.000 1.048 169 V CA -0.122 62.092 62.300 -0.145 0.000 0.997 169 V CB 0.598 32.360 31.823 -0.103 0.000 0.987 169 V HN 0.670 nan 8.190 nan 0.000 0.477 170 H N 3.449 122.333 119.070 -0.311 0.000 2.448 170 H HA 0.520 5.097 4.556 0.035 0.000 0.237 170 H C 0.510 175.685 175.328 -0.254 0.000 1.391 170 H CA 0.076 55.893 56.048 -0.386 0.000 1.477 170 H CB 0.337 29.808 29.762 -0.486 0.000 1.520 170 H HN 0.901 nan 8.280 nan 0.000 0.502 171 G N 3.721 112.382 108.800 -0.231 0.000 2.602 171 G HA2 -0.430 3.552 3.960 0.037 0.000 0.310 171 G HA3 -0.430 3.552 3.960 0.037 0.000 0.310 171 G C 0.985 175.796 174.900 -0.149 0.000 1.183 171 G CA 0.779 45.758 45.100 -0.203 0.000 0.979 171 G HN 0.621 nan 8.290 nan 0.000 0.545 172 D N 1.126 121.439 120.400 -0.146 0.000 2.349 172 D HA 0.250 4.912 4.640 0.037 0.000 0.215 172 D C 1.425 177.676 176.300 -0.081 0.000 1.016 172 D CA 1.125 55.071 54.000 -0.090 0.000 0.870 172 D CB -0.209 40.551 40.800 -0.066 0.000 0.917 172 D HN 1.144 nan 8.370 nan 0.000 0.524 173 I N -3.703 116.799 120.570 -0.113 0.000 3.206 173 I HA 0.544 4.736 4.170 0.037 0.000 0.313 173 I C -0.700 175.361 176.117 -0.093 0.000 1.103 173 I CA -1.470 59.776 61.300 -0.089 0.000 0.985 173 I CB 2.372 40.324 38.000 -0.080 0.000 1.240 173 I HN -0.257 nan 8.210 nan 0.000 0.464 174 E N 1.750 121.897 120.200 -0.088 0.000 2.191 174 E HA 0.507 4.879 4.350 0.037 0.000 0.278 174 E C -1.048 175.462 176.600 -0.150 0.000 0.972 174 E CA -0.611 55.725 56.400 -0.106 0.000 0.804 174 E CB 1.394 31.043 29.700 -0.085 0.000 1.110 174 E HN 0.802 nan 8.360 nan 0.000 0.394 175 S N 3.895 119.454 115.700 -0.236 0.000 2.648 175 S HA 0.556 5.048 4.470 0.037 0.000 0.305 175 S C -0.307 174.103 174.600 -0.317 0.000 1.094 175 S CA -0.974 57.027 58.200 -0.333 0.000 0.983 175 S CB 0.979 63.774 63.200 -0.674 0.000 1.101 175 S HN 0.500 nan 8.310 nan 0.000 0.514 176 L N 1.412 122.434 121.223 -0.335 0.000 2.325 176 L HA 0.679 5.041 4.340 0.037 0.000 0.279 176 L C 0.835 177.248 176.870 -0.763 0.000 1.054 176 L CA -0.649 53.845 54.840 -0.577 0.000 0.804 176 L CB 1.398 43.085 42.059 -0.621 0.000 1.200 176 L HN 0.982 nan 8.230 nan 0.000 0.436 177 G N 1.404 109.490 108.800 -1.191 0.000 2.471 177 G HA2 0.737 4.719 3.960 0.037 0.000 0.332 177 G HA3 0.737 4.719 3.960 0.037 0.000 0.332 177 G C -1.404 172.413 174.900 -1.805 0.000 1.176 177 G CA -0.316 44.001 45.100 -1.305 0.000 0.949 177 G HN 0.318 nan 8.290 nan 0.000 0.488 178 F N -0.944 118.774 119.950 -0.387 0.000 2.581 178 F HA 0.533 5.081 4.527 0.036 0.000 0.311 178 F C 0.222 176.177 175.800 0.259 0.000 1.113 178 F CA -0.885 57.113 58.000 -0.004 0.000 0.935 178 F CB 2.641 41.771 39.000 0.217 0.000 1.232 178 F HN 0.415 nan 8.300 nan 0.000 0.445 179 R N 2.876 123.650 120.500 0.456 0.000 2.346 179 R HA 0.793 5.155 4.340 0.037 0.000 0.311 179 R C -1.656 174.712 176.300 0.113 0.000 0.983 179 R CA -0.544 55.731 56.100 0.291 0.000 0.880 179 R CB 0.805 31.272 30.300 0.279 0.000 1.100 179 R HN 0.676 nan 8.270 nan 0.000 0.453 180 I N 5.579 126.167 120.570 0.030 0.000 2.495 180 I HA 0.346 4.538 4.170 0.037 0.000 0.277 180 I C 0.837 176.963 176.117 0.015 0.000 1.045 180 I CA 0.099 61.334 61.300 -0.109 0.000 1.135 180 I CB 1.602 39.492 38.000 -0.182 0.000 1.241 180 I HN 1.018 nan 8.210 nan 0.000 0.469 181 G N 4.756 113.550 108.800 -0.009 0.000 2.557 181 G HA2 -0.345 3.637 3.960 0.037 0.000 0.292 181 G HA3 -0.345 3.637 3.960 0.037 0.000 0.292 181 G C 0.792 175.714 174.900 0.036 0.000 1.162 181 G CA 0.539 45.653 45.100 0.025 0.000 0.964 181 G HN 0.812 nan 8.290 nan 0.000 0.541 182 S N -0.501 115.224 115.700 0.043 0.000 2.554 182 S HA 0.601 5.093 4.470 0.037 0.000 0.226 182 S C 0.294 174.895 174.600 0.001 0.000 0.980 182 S CA 0.726 58.941 58.200 0.024 0.000 0.939 182 S CB 0.826 64.044 63.200 0.030 0.000 0.832 182 S HN 1.194 nan 8.310 nan 0.000 0.486 183 V N 2.059 121.959 119.914 -0.024 0.000 2.459 183 V HA 0.575 4.717 4.120 0.037 0.000 0.295 183 V C -0.493 175.583 176.094 -0.028 0.000 1.029 183 V CA -0.652 61.567 62.300 -0.135 0.000 0.874 183 V CB 1.603 33.075 31.823 -0.586 0.000 0.985 183 V HN 0.280 nan 8.190 nan 0.000 0.438 184 V N 4.848 124.787 119.914 0.042 0.000 2.604 184 V HA 0.444 4.586 4.120 0.037 0.000 0.305 184 V C -1.273 174.978 176.094 0.262 0.000 1.043 184 V CA -0.818 61.590 62.300 0.180 0.000 0.888 184 V CB 1.921 33.830 31.823 0.143 0.000 0.995 184 V HN 0.768 nan 8.190 nan 0.000 0.429 185 Y N 4.034 124.456 120.300 0.203 0.000 2.338 185 Y HA 0.577 5.149 4.550 0.036 0.000 0.328 185 Y C -0.385 175.645 175.900 0.216 0.000 0.965 185 Y CA -0.981 57.241 58.100 0.203 0.000 1.208 185 Y CB 1.426 40.023 38.460 0.229 0.000 1.132 185 Y HN 0.641 nan 8.280 nan 0.000 0.469 186 C N 5.114 124.315 119.300 -0.164 0.000 3.002 186 C HA 0.406 4.888 4.460 0.037 0.000 0.248 186 C C 0.265 175.095 174.990 -0.266 0.000 1.153 186 C CA -0.641 58.328 59.018 -0.082 0.000 1.502 186 C CB -0.334 27.572 27.740 0.276 0.000 1.805 186 C HN 0.896 nan 8.230 nan 0.000 0.450 187 T N 0.564 114.827 114.554 -0.484 0.000 2.945 187 T HA 0.438 4.809 4.350 0.037 0.000 0.286 187 T C -0.380 174.037 174.700 -0.472 0.000 1.025 187 T CA 0.200 62.084 62.100 -0.361 0.000 1.039 187 T CB 0.540 69.271 68.868 -0.228 0.000 1.068 187 T HN 0.727 nan 8.240 nan 0.000 0.497 188 D N 0.081 120.150 120.400 -0.552 0.000 2.828 188 D HA -0.090 4.572 4.640 0.037 0.000 0.241 188 D C -0.987 174.622 176.300 -1.151 0.000 1.142 188 D CA 0.709 54.064 54.000 -1.076 0.000 0.755 188 D CB -0.967 38.944 40.800 -1.483 0.000 1.014 188 D HN 0.358 nan 8.370 nan 0.000 0.420 189 V N 0.388 119.809 119.914 -0.821 0.000 2.668 189 V HA 0.632 4.774 4.120 0.037 0.000 0.304 189 V C 0.671 176.050 176.094 -1.191 0.000 1.071 189 V CA 0.399 62.169 62.300 -0.882 0.000 0.894 189 V CB 2.201 33.491 31.823 -0.887 0.000 1.008 189 V HN 0.293 nan 8.190 nan 0.000 0.425 190 S N 4.653 119.820 115.700 -0.888 0.000 2.520 190 S HA 0.745 5.237 4.470 0.037 0.000 0.219 190 S C 0.395 174.725 174.600 -0.450 0.000 1.028 190 S CA 0.339 58.112 58.200 -0.712 0.000 0.921 190 S CB 0.780 63.815 63.200 -0.275 0.000 0.844 190 S HN 1.942 nan 8.310 nan 0.000 0.495 191 A N 0.617 123.156 122.820 -0.469 0.000 2.594 191 A HA 0.697 5.039 4.320 0.037 0.000 0.296 191 A C -1.894 175.523 177.584 -0.278 0.000 1.061 191 A CA -0.655 51.320 52.037 -0.103 0.000 0.689 191 A CB 0.655 19.687 19.000 0.054 0.000 1.280 191 A HN 0.201 nan 8.150 nan 0.000 0.406 192 F N 1.871 121.846 119.950 0.042 0.000 2.427 192 F HA 0.571 5.121 4.527 0.038 0.000 0.346 192 F C -1.950 173.849 175.800 -0.001 0.000 1.120 192 F CA -2.219 55.716 58.000 -0.109 0.000 1.033 192 F CB 1.413 40.141 39.000 -0.454 0.000 1.126 192 F HN 0.270 nan 8.300 nan 0.000 0.462 193 P HA 0.224 nan 4.420 nan 0.000 0.271 193 P C 0.774 178.150 177.300 0.128 0.000 1.218 193 P CA 0.127 63.314 63.100 0.144 0.000 0.780 193 P CB 0.513 32.280 31.700 0.112 0.000 0.901 194 E N 2.236 122.505 120.200 0.114 0.000 2.130 194 E HA -0.273 4.099 4.350 0.037 0.000 0.196 194 E C 1.646 178.273 176.600 0.046 0.000 0.998 194 E CA 1.746 58.199 56.400 0.088 0.000 0.806 194 E CB -1.177 28.571 29.700 0.079 0.000 0.738 194 E HN 0.724 nan 8.360 nan 0.000 0.459 195 Q N -0.079 119.757 119.800 0.060 0.000 2.369 195 Q HA 0.028 4.390 4.340 0.037 0.000 0.206 195 Q C 1.918 177.974 176.000 0.093 0.000 0.963 195 Q CA 1.616 57.458 55.803 0.064 0.000 0.894 195 Q CB -0.172 28.621 28.738 0.091 0.000 0.965 195 Q HN 0.446 nan 8.270 nan 0.000 0.475 196 S N 0.825 116.568 115.700 0.071 0.000 2.528 196 S HA 0.182 4.673 4.470 0.037 0.000 0.219 196 S C 1.878 176.330 174.600 -0.246 0.000 0.985 196 S CA -0.045 58.173 58.200 0.030 0.000 0.914 196 S CB -0.035 63.196 63.200 0.052 0.000 0.776 196 S HN 0.293 nan 8.310 nan 0.000 0.526 197 L N 1.949 123.036 121.223 -0.225 0.000 2.131 197 L HA -0.217 4.145 4.340 0.037 0.000 0.210 197 L C 2.816 179.486 176.870 -0.334 0.000 1.092 197 L CA 1.398 56.059 54.840 -0.299 0.000 0.759 197 L CB -0.772 41.210 42.059 -0.128 0.000 0.903 197 L HN 0.497 nan 8.230 nan 0.000 0.435 198 Q N -0.359 119.218 119.800 -0.371 0.000 2.234 198 Q HA -0.235 4.127 4.340 0.037 0.000 0.206 198 Q C 1.736 177.404 176.000 -0.554 0.000 0.980 198 Q CA 1.932 57.453 55.803 -0.469 0.000 0.869 198 Q CB -0.542 27.849 28.738 -0.577 0.000 0.912 198 Q HN 0.515 nan 8.270 nan 0.000 0.436 199 Y N 0.885 120.953 120.300 -0.388 0.000 2.519 199 Y HA 0.125 4.697 4.550 0.036 0.000 0.287 199 Y C 2.014 177.630 175.900 -0.474 0.000 1.128 199 Y CA 0.526 58.369 58.100 -0.428 0.000 1.282 199 Y CB 0.173 38.268 38.460 -0.609 0.000 1.027 199 Y HN 0.287 nan 8.280 nan 0.000 0.551 200 I N -1.378 118.917 120.570 -0.459 0.000 4.035 200 I HA 0.168 4.360 4.170 0.037 0.000 0.321 200 I C 0.675 176.640 176.117 -0.253 0.000 1.289 200 I CA -0.356 60.693 61.300 -0.419 0.000 1.236 200 I CB -0.037 37.523 38.000 -0.733 0.000 1.076 200 I HN -0.144 nan 8.210 nan 0.000 0.418 201 K N 1.903 122.170 120.400 -0.221 0.000 2.258 201 K HA 0.072 4.414 4.320 0.037 0.000 0.264 201 K C -0.390 176.158 176.600 -0.087 0.000 1.007 201 K CA -0.027 56.186 56.287 -0.124 0.000 0.941 201 K CB 0.397 32.833 32.500 -0.106 0.000 0.966 201 K HN 0.131 nan 8.250 nan 0.000 0.480 202 D N -0.740 119.630 120.400 -0.051 0.000 2.772 202 D HA -0.193 4.469 4.640 0.037 0.000 0.233 202 D C -0.375 175.907 176.300 -0.031 0.000 1.143 202 D CA 1.372 55.351 54.000 -0.036 0.000 0.700 202 D CB -1.448 39.327 40.800 -0.041 0.000 1.076 202 D HN 0.767 nan 8.370 nan 0.000 0.430 203 A N 0.162 122.965 122.820 -0.028 0.000 2.371 203 A HA 0.268 4.610 4.320 0.037 0.000 0.257 203 A C 1.258 178.832 177.584 -0.017 0.000 1.089 203 A CA -0.190 51.835 52.037 -0.020 0.000 0.794 203 A CB 0.674 19.664 19.000 -0.017 0.000 1.029 203 A HN -0.076 nan 8.150 nan 0.000 0.488 204 D N 0.190 120.578 120.400 -0.019 0.000 2.117 204 D HA -0.002 4.660 4.640 0.037 0.000 0.197 204 D C 0.194 176.456 176.300 -0.064 0.000 0.987 204 D CA 1.676 55.658 54.000 -0.029 0.000 0.829 204 D CB 0.001 40.792 40.800 -0.015 0.000 0.961 204 D HN 0.219 nan 8.370 nan 0.000 0.460 205 V N 1.261 121.126 119.914 -0.082 0.000 2.524 205 V HA 0.269 4.411 4.120 0.037 0.000 0.297 205 V C -0.909 175.152 176.094 -0.056 0.000 1.035 205 V CA -0.975 61.245 62.300 -0.133 0.000 0.867 205 V CB 2.363 34.007 31.823 -0.297 0.000 1.004 205 V HN -0.084 nan 8.190 nan 0.000 0.426 206 L N 6.958 128.169 121.223 -0.022 0.000 2.280 206 L HA 0.669 5.031 4.340 0.037 0.000 0.287 206 L C -0.600 176.306 176.870 0.060 0.000 1.023 206 L CA 0.120 54.978 54.840 0.031 0.000 0.819 206 L CB 1.036 43.115 42.059 0.034 0.000 1.212 206 L HN 0.566 nan 8.230 nan 0.000 0.420 207 I N 6.897 127.538 120.570 0.119 0.000 2.330 207 I HA 0.439 4.631 4.170 0.037 0.000 0.289 207 I C -0.469 175.724 176.117 0.128 0.000 1.001 207 I CA -0.234 61.163 61.300 0.162 0.000 1.193 207 I CB 1.389 39.573 38.000 0.307 0.000 1.345 207 I HN 0.582 nan 8.210 nan 0.000 0.461 208 I N 4.816 125.458 120.570 0.119 0.000 2.569 208 I HA 0.574 4.766 4.170 0.037 0.000 0.290 208 I C 0.308 176.510 176.117 0.142 0.000 1.088 208 I CA -0.461 60.926 61.300 0.146 0.000 1.047 208 I CB 1.769 39.897 38.000 0.213 0.000 1.237 208 I HN 0.597 nan 8.210 nan 0.000 0.421 209 G N 5.557 114.429 108.800 0.120 0.000 2.378 209 G HA2 0.536 4.518 3.960 0.037 0.000 0.255 209 G HA3 0.536 4.518 3.960 0.037 0.000 0.255 209 G C -0.643 174.376 174.900 0.198 0.000 1.270 209 G CA -0.083 45.088 45.100 0.118 0.000 0.876 209 G HN 0.869 nan 8.290 nan 0.000 0.521 210 A N 2.828 125.737 122.820 0.149 0.000 2.457 210 A HA 0.518 4.860 4.320 0.037 0.000 0.283 210 A C 0.571 178.192 177.584 0.061 0.000 1.166 210 A CA -0.573 51.544 52.037 0.134 0.000 0.740 210 A CB 1.286 20.343 19.000 0.096 0.000 1.181 210 A HN 0.819 nan 8.150 nan 0.000 0.446 211 L N 1.987 123.232 121.223 0.037 0.000 2.068 211 L HA 0.148 4.510 4.340 0.037 0.000 0.204 211 L C 0.977 177.844 176.870 -0.005 0.000 1.076 211 L CA 2.437 57.253 54.840 -0.040 0.000 0.753 211 L CB -0.192 41.743 42.059 -0.207 0.000 0.910 211 L HN 0.883 nan 8.230 nan 0.000 0.439 212 Q N -5.201 114.590 119.800 -0.015 0.000 2.854 212 Q HA 0.098 4.460 4.340 0.037 0.000 0.328 212 Q C 0.065 176.013 176.000 -0.087 0.000 0.808 212 Q CA -0.597 55.160 55.803 -0.076 0.000 0.817 212 Q CB 0.268 29.059 28.738 0.088 0.000 1.377 212 Q HN -0.046 nan 8.270 nan 0.000 0.497 213 Y N 0.046 120.406 120.300 0.100 0.000 2.269 213 Y HA 0.199 4.767 4.550 0.030 0.000 0.294 213 Y C 0.821 176.777 175.900 0.093 0.000 1.120 213 Y CA 0.557 58.707 58.100 0.084 0.000 1.159 213 Y CB 0.340 38.837 38.460 0.062 0.000 1.024 213 Y HN 0.143 nan 8.280 nan 0.000 0.532 214 R N 1.101 121.758 120.500 0.261 0.000 2.531 214 R HA 0.241 4.603 4.340 0.037 0.000 0.273 214 R C -2.527 173.887 176.300 0.189 0.000 1.070 214 R CA -2.321 53.896 56.100 0.195 0.000 1.112 214 R CB -0.691 29.712 30.300 0.172 0.000 1.049 214 R HN -0.002 nan 8.270 nan 0.000 0.508 215 P HA 0.042 nan 4.420 nan 0.000 0.269 215 P C -0.474 176.947 177.300 0.201 0.000 1.215 215 P CA 0.491 63.691 63.100 0.167 0.000 0.780 215 P CB 0.478 32.247 31.700 0.115 0.000 0.898 216 H N 2.525 121.661 119.070 0.110 0.000 2.894 216 H HA 0.227 4.803 4.556 0.033 0.000 0.367 216 H C -2.053 173.317 175.328 0.070 0.000 1.144 216 H CA -1.937 54.173 56.048 0.103 0.000 1.180 216 H CB 2.318 32.171 29.762 0.151 0.000 1.758 216 H HN 0.202 nan 8.280 nan 0.000 0.541 217 P HA -0.064 nan 4.420 nan 0.000 0.226 217 P C 0.789 178.108 177.300 0.033 0.000 1.153 217 P CA 0.922 63.993 63.100 -0.048 0.000 0.777 217 P CB 0.375 31.984 31.700 -0.152 0.000 0.794 218 S N -2.900 112.948 115.700 0.246 0.000 2.701 218 S HA 0.146 4.638 4.470 0.037 0.000 0.242 218 S C 0.420 174.794 174.600 -0.376 0.000 1.025 218 S CA -0.511 57.627 58.200 -0.103 0.000 1.016 218 S CB -0.362 62.653 63.200 -0.309 0.000 0.977 218 S HN 0.130 nan 8.310 nan 0.000 0.546 219 H N 0.055 119.153 119.070 0.047 0.000 2.930 219 H HA 0.376 4.954 4.556 0.038 0.000 0.371 219 H C -1.223 174.082 175.328 -0.039 0.000 1.169 219 H CA -0.904 55.055 56.048 -0.148 0.000 1.157 219 H CB 0.876 30.525 29.762 -0.188 0.000 1.789 219 H HN 0.120 nan 8.280 nan 0.000 0.547 220 F N 1.913 121.921 119.950 0.097 0.000 2.607 220 F HA -0.028 4.521 4.527 0.035 0.000 0.374 220 F C 1.625 177.487 175.800 0.104 0.000 1.104 220 F CA -0.172 57.882 58.000 0.091 0.000 1.296 220 F CB 0.217 39.262 39.000 0.076 0.000 1.085 220 F HN 0.391 nan 8.300 nan 0.000 0.584 221 S N 3.388 119.280 115.700 0.320 0.000 2.608 221 S HA 0.149 4.641 4.470 0.037 0.000 0.261 221 S C 1.131 175.828 174.600 0.162 0.000 1.314 221 S CA -0.839 57.484 58.200 0.204 0.000 0.992 221 S CB 0.711 64.023 63.200 0.186 0.000 0.935 221 S HN 0.646 nan 8.310 nan 0.000 0.564 222 L N 2.212 123.490 121.223 0.092 0.000 2.013 222 L HA 0.063 4.425 4.340 0.037 0.000 0.212 222 L C 2.430 179.346 176.870 0.078 0.000 1.073 222 L CA 2.596 57.474 54.840 0.063 0.000 0.753 222 L CB -1.608 40.465 42.059 0.023 0.000 0.890 222 L HN 0.985 nan 8.230 nan 0.000 0.432 223 G N -1.426 107.434 108.800 0.101 0.000 2.440 223 G HA2 -0.271 3.711 3.960 0.037 0.000 0.218 223 G HA3 -0.271 3.711 3.960 0.037 0.000 0.218 223 G C 1.476 176.379 174.900 0.005 0.000 1.154 223 G CA 0.877 46.012 45.100 0.058 0.000 0.767 223 G HN 0.549 nan 8.290 nan 0.000 0.552 224 E N 0.362 120.572 120.200 0.017 0.000 2.072 224 E HA 0.038 4.410 4.350 0.037 0.000 0.191 224 E C 2.949 179.425 176.600 -0.207 0.000 0.985 224 E CA 0.629 56.984 56.400 -0.076 0.000 0.801 224 E CB -0.160 29.578 29.700 0.063 0.000 0.750 224 E HN 0.398 nan 8.360 nan 0.000 0.452 225 A N 1.226 123.982 122.820 -0.107 0.000 1.883 225 A HA -0.184 4.158 4.320 0.037 0.000 0.217 225 A C 2.180 179.761 177.584 -0.005 0.000 1.186 225 A CA 1.156 53.152 52.037 -0.067 0.000 0.624 225 A CB -0.677 18.374 19.000 0.085 0.000 0.822 225 A HN 0.143 nan 8.150 nan 0.000 0.444 226 L N -0.901 120.315 121.223 -0.011 0.000 2.093 226 L HA -0.201 4.161 4.340 0.037 0.000 0.208 226 L C 2.597 179.448 176.870 -0.031 0.000 1.085 226 L CA 1.569 56.402 54.840 -0.012 0.000 0.755 226 L CB -0.636 41.417 42.059 -0.010 0.000 0.904 226 L HN 0.484 nan 8.230 nan 0.000 0.435 227 E N -0.601 119.541 120.200 -0.096 0.000 2.058 227 E HA -0.259 4.113 4.350 0.037 0.000 0.194 227 E C 2.055 178.523 176.600 -0.220 0.000 0.997 227 E CA 1.732 58.016 56.400 -0.193 0.000 0.801 227 E CB -0.209 29.310 29.700 -0.302 0.000 0.746 227 E HN 0.468 nan 8.360 nan 0.000 0.450 228 W N 0.838 122.052 121.300 -0.144 0.000 2.358 228 W HA -0.127 4.554 4.660 0.035 0.000 0.303 228 W C 2.132 178.628 176.519 -0.039 0.000 1.208 228 W CA 0.484 57.775 57.345 -0.091 0.000 1.274 228 W CB -0.134 29.250 29.460 -0.128 0.000 1.138 228 W HN 0.041 nan 8.180 nan 0.000 0.515 229 I N 0.422 121.108 120.570 0.194 0.000 2.226 229 I HA -0.307 3.885 4.170 0.037 0.000 0.245 229 I C 2.794 178.984 176.117 0.122 0.000 1.100 229 I CA 1.882 63.262 61.300 0.133 0.000 1.374 229 I CB -1.174 36.859 38.000 0.055 0.000 1.057 229 I HN 0.157 nan 8.210 nan 0.000 0.413 230 E N 1.424 121.669 120.200 0.075 0.000 2.118 230 E HA -0.271 4.101 4.350 0.037 0.000 0.195 230 E C 2.100 178.721 176.600 0.036 0.000 0.992 230 E CA 1.651 58.084 56.400 0.054 0.000 0.804 230 E CB -0.629 29.073 29.700 0.004 0.000 0.741 230 E HN 0.530 nan 8.360 nan 0.000 0.458 231 K N -0.738 119.679 120.400 0.029 0.000 2.103 231 K HA 0.149 4.491 4.320 0.037 0.000 0.204 231 K C 2.213 178.867 176.600 0.090 0.000 1.052 231 K CA 1.166 57.473 56.287 0.033 0.000 0.945 231 K CB 0.007 32.500 32.500 -0.012 0.000 0.722 231 K HN 0.337 nan 8.250 nan 0.000 0.443 232 L N 0.535 121.840 121.223 0.137 0.000 2.567 232 L HA 0.074 4.436 4.340 0.037 0.000 0.225 232 L C 0.269 177.166 176.870 0.045 0.000 1.119 232 L CA -0.107 54.784 54.840 0.084 0.000 0.871 232 L CB 0.036 42.142 42.059 0.077 0.000 1.036 232 L HN 0.001 nan 8.230 nan 0.000 0.459 233 S N 0.007 115.745 115.700 0.062 0.000 3.559 233 S HA -0.090 4.402 4.470 0.037 0.000 0.369 233 S C -2.021 172.606 174.600 0.046 0.000 0.987 233 S CA -0.117 58.112 58.200 0.048 0.000 1.187 233 S CB -1.559 61.647 63.200 0.009 0.000 0.914 233 S HN 0.335 nan 8.310 nan 0.000 0.480 234 P HA 0.169 nan 4.420 nan 0.000 0.271 234 P C 0.861 178.217 177.300 0.094 0.000 1.218 234 P CA -0.367 62.769 63.100 0.060 0.000 0.780 234 P CB 0.732 32.468 31.700 0.058 0.000 0.901 235 K N 1.494 121.919 120.400 0.042 0.000 2.097 235 K HA -0.032 4.310 4.320 0.037 0.000 0.206 235 K C 0.927 177.585 176.600 0.097 0.000 1.049 235 K CA 1.426 57.736 56.287 0.037 0.000 0.933 235 K CB -0.010 32.487 32.500 -0.004 0.000 0.717 235 K HN 0.496 nan 8.250 nan 0.000 0.442 236 R N -0.767 119.765 120.500 0.054 0.000 2.651 236 R HA 0.521 4.883 4.340 0.037 0.000 0.278 236 R C -1.119 175.166 176.300 -0.026 0.000 1.010 236 R CA -0.560 55.551 56.100 0.018 0.000 0.896 236 R CB 2.234 32.484 30.300 -0.082 0.000 1.211 236 R HN 0.032 nan 8.270 nan 0.000 0.456 237 A N 3.326 126.109 122.820 -0.062 0.000 2.365 237 A HA 0.818 5.160 4.320 0.037 0.000 0.318 237 A C -0.591 176.962 177.584 -0.052 0.000 1.091 237 A CA -0.698 51.305 52.037 -0.057 0.000 0.763 237 A CB 1.093 20.049 19.000 -0.074 0.000 1.248 237 A HN 0.618 nan 8.150 nan 0.000 0.442 238 I N 2.444 123.010 120.570 -0.008 0.000 2.447 238 I HA 0.288 4.480 4.170 0.037 0.000 0.287 238 I C -0.741 175.417 176.117 0.068 0.000 1.023 238 I CA -0.318 60.998 61.300 0.027 0.000 1.083 238 I CB 1.734 39.761 38.000 0.045 0.000 1.245 238 I HN 0.506 nan 8.210 nan 0.000 0.434 239 L N 5.235 126.498 121.223 0.066 0.000 2.350 239 L HA 0.543 4.905 4.340 0.037 0.000 0.275 239 L C 0.350 177.291 176.870 0.118 0.000 1.099 239 L CA 0.067 54.958 54.840 0.085 0.000 0.808 239 L CB 1.381 43.474 42.059 0.056 0.000 1.149 239 L HN 0.597 nan 8.230 nan 0.000 0.442 240 T N -0.480 114.154 114.554 0.134 0.000 2.804 240 T HA 0.270 4.642 4.350 0.037 0.000 0.290 240 T C -0.008 174.804 174.700 0.188 0.000 1.099 240 T CA -0.292 61.905 62.100 0.162 0.000 1.011 240 T CB 0.735 69.725 68.868 0.204 0.000 1.291 240 T HN 0.765 nan 8.240 nan 0.000 0.523 241 H N 0.696 119.804 119.070 0.064 0.000 2.713 241 H HA -0.123 4.455 4.556 0.036 0.000 0.311 241 H C -0.513 174.792 175.328 -0.038 0.000 1.175 241 H CA 0.788 56.842 56.048 0.011 0.000 1.143 241 H CB -1.134 28.629 29.762 0.002 0.000 1.434 241 H HN 0.466 nan 8.280 nan 0.000 0.418 242 M N 1.323 120.961 119.600 0.062 0.000 2.146 242 M HA 0.139 4.641 4.480 0.037 0.000 0.357 242 M C 0.878 177.219 176.300 0.068 0.000 1.261 242 M CA -0.058 55.277 55.300 0.058 0.000 1.106 242 M CB 1.070 33.710 32.600 0.067 0.000 1.612 242 M HN 0.213 nan 8.290 nan 0.000 0.470 243 H N 1.874 120.907 119.070 -0.061 0.000 2.490 243 H HA 0.239 4.818 4.556 0.039 0.000 0.354 243 H C 0.942 176.258 175.328 -0.020 0.000 1.365 243 H CA -0.522 55.490 56.048 -0.060 0.000 1.413 243 H CB 1.031 30.752 29.762 -0.067 0.000 1.631 243 H HN 0.481 nan 8.280 nan 0.000 0.607 244 V N -0.902 118.751 119.914 -0.435 0.000 2.867 244 V HA -0.005 4.137 4.120 0.037 0.000 0.260 244 V C -1.464 174.546 176.094 -0.140 0.000 1.099 244 V CA 1.019 63.156 62.300 -0.272 0.000 1.122 244 V CB -1.649 29.980 31.823 -0.323 0.000 0.708 244 V HN 0.548 nan 8.190 nan 0.000 0.490 245 P HA 0.112 nan 4.420 nan 0.000 0.233 245 P C 0.447 177.764 177.300 0.029 0.000 1.167 245 P CA 0.907 64.010 63.100 0.006 0.000 0.770 245 P CB -0.035 31.699 31.700 0.056 0.000 0.837 246 L N 0.568 121.761 121.223 -0.049 0.000 2.272 246 L HA 0.306 4.668 4.340 0.037 0.000 0.284 246 L C 0.136 177.041 176.870 0.057 0.000 1.045 246 L CA -0.784 54.010 54.840 -0.077 0.000 0.842 246 L CB 0.507 42.480 42.059 -0.143 0.000 1.224 246 L HN -0.128 nan 8.230 nan 0.000 0.430 247 D N 0.890 121.356 120.400 0.111 0.000 2.264 247 D HA 0.005 4.667 4.640 0.037 0.000 0.250 247 D C 0.829 177.228 176.300 0.165 0.000 1.113 247 D CA -0.154 53.936 54.000 0.151 0.000 0.871 247 D CB 0.988 41.871 40.800 0.138 0.000 1.167 247 D HN 0.336 nan 8.370 nan 0.000 0.447 248 Y N 3.095 123.441 120.300 0.077 0.000 2.053 248 Y HA -0.262 4.309 4.550 0.034 0.000 0.277 248 Y C 1.955 177.889 175.900 0.057 0.000 1.159 248 Y CA 2.209 60.353 58.100 0.072 0.000 1.125 248 Y CB -0.025 38.478 38.460 0.072 0.000 0.969 248 Y HN 0.611 nan 8.280 nan 0.000 0.492 249 E N -0.761 119.565 120.200 0.211 0.000 2.058 249 E HA -0.178 4.194 4.350 0.037 0.000 0.194 249 E C 2.188 178.792 176.600 0.006 0.000 0.997 249 E CA 2.217 58.672 56.400 0.091 0.000 0.801 249 E CB -0.344 29.427 29.700 0.118 0.000 0.746 249 E HN 0.500 nan 8.360 nan 0.000 0.450 250 T N -0.366 114.216 114.554 0.046 0.000 2.684 250 T HA -0.148 4.224 4.350 0.037 0.000 0.267 250 T C 1.887 176.607 174.700 0.035 0.000 1.036 250 T CA 1.462 63.594 62.100 0.054 0.000 1.148 250 T CB -0.320 68.612 68.868 0.107 0.000 0.863 250 T HN -0.002 nan 8.240 nan 0.000 0.436 251 V N 1.204 121.125 119.914 0.012 0.000 2.427 251 V HA -0.138 4.004 4.120 0.037 0.000 0.248 251 V C 2.418 178.453 176.094 -0.098 0.000 1.051 251 V CA 1.552 63.844 62.300 -0.014 0.000 1.048 251 V CB -0.614 31.183 31.823 -0.042 0.000 0.666 251 V HN 0.377 nan 8.190 nan 0.000 0.456 252 M N 0.356 119.836 119.600 -0.198 0.000 2.082 252 M HA -0.212 4.290 4.480 0.037 0.000 0.258 252 M C 2.243 178.468 176.300 -0.125 0.000 1.069 252 M CA 1.993 57.162 55.300 -0.219 0.000 1.102 252 M CB -0.488 31.926 32.600 -0.310 0.000 1.336 252 M HN 0.151 nan 8.290 nan 0.000 0.404 253 R N -0.426 120.026 120.500 -0.081 0.000 2.092 253 R HA -0.109 4.253 4.340 0.037 0.000 0.231 253 R C 1.803 178.066 176.300 -0.061 0.000 1.119 253 R CA 1.636 57.699 56.100 -0.061 0.000 0.970 253 R CB -0.495 29.788 30.300 -0.028 0.000 0.864 253 R HN 0.575 nan 8.270 nan 0.000 0.440 254 E N 0.391 120.571 120.200 -0.033 0.000 2.511 254 E HA -0.036 4.336 4.350 0.037 0.000 0.196 254 E C 0.081 176.664 176.600 -0.028 0.000 1.066 254 E CA 0.597 56.992 56.400 -0.009 0.000 0.871 254 E CB 0.356 30.092 29.700 0.059 0.000 0.863 254 E HN 0.323 nan 8.360 nan 0.000 0.520 255 T N -1.440 113.072 114.554 -0.070 0.000 2.908 255 T HA 0.457 4.829 4.350 0.037 0.000 0.290 255 T C -2.753 171.868 174.700 -0.131 0.000 1.034 255 T CA -2.529 59.520 62.100 -0.084 0.000 1.010 255 T CB 1.851 70.665 68.868 -0.091 0.000 1.068 255 T HN -0.311 nan 8.240 nan 0.000 0.481 256 P HA 0.164 nan 4.420 nan 0.000 0.270 256 P C 0.499 177.750 177.300 -0.082 0.000 1.221 256 P CA -0.108 62.953 63.100 -0.066 0.000 0.788 256 P CB 0.266 32.016 31.700 0.083 0.000 0.904 257 H N -0.200 118.939 119.070 0.116 0.000 2.422 257 H HA -0.177 4.402 4.556 0.038 0.000 0.298 257 H C 1.679 177.073 175.328 0.109 0.000 1.098 257 H CA 1.890 57.994 56.048 0.094 0.000 1.315 257 H CB -0.340 29.474 29.762 0.086 0.000 1.382 257 H HN 0.572 nan 8.280 nan 0.000 0.523 258 H N -0.841 118.285 119.070 0.094 0.000 2.533 258 H HA 0.219 4.798 4.556 0.038 0.000 0.271 258 H C -0.179 175.157 175.328 0.013 0.000 1.000 258 H CA 0.132 56.206 56.048 0.043 0.000 1.149 258 H CB -0.508 29.271 29.762 0.029 0.000 1.375 258 H HN 0.072 nan 8.280 nan 0.000 0.582 259 V N 1.652 121.400 119.914 -0.277 0.000 2.540 259 V HA 0.335 4.477 4.120 0.037 0.000 0.302 259 V C -0.404 175.614 176.094 -0.127 0.000 1.035 259 V CA -0.782 61.360 62.300 -0.262 0.000 0.873 259 V CB 2.327 33.952 31.823 -0.330 0.000 0.992 259 V HN 0.314 nan 8.190 nan 0.000 0.428 260 E N 5.082 125.233 120.200 -0.080 0.000 2.356 260 E HA 0.414 4.786 4.350 0.037 0.000 0.275 260 E C -2.883 173.698 176.600 -0.032 0.000 0.904 260 E CA -2.070 54.292 56.400 -0.065 0.000 0.757 260 E CB 3.010 32.708 29.700 -0.004 0.000 1.232 260 E HN 0.397 nan 8.360 nan 0.000 0.442 261 P HA -0.007 nan 4.420 nan 0.000 0.265 261 P C 0.054 177.483 177.300 0.215 0.000 1.193 261 P CA 0.137 63.254 63.100 0.027 0.000 0.765 261 P CB 0.546 32.207 31.700 -0.065 0.000 0.823 262 G N 2.384 111.314 108.800 0.216 0.000 2.653 262 G HA2 0.468 4.450 3.960 0.037 0.000 0.265 262 G HA3 0.468 4.450 3.960 0.037 0.000 0.265 262 G C -1.047 174.084 174.900 0.385 0.000 1.237 262 G CA -0.354 44.872 45.100 0.211 0.000 0.946 262 G HN 0.625 nan 8.290 nan 0.000 0.522 263 Y N -2.708 117.717 120.300 0.208 0.000 2.581 263 Y HA 0.486 5.058 4.550 0.035 0.000 0.337 263 Y C -1.044 174.913 175.900 0.096 0.000 1.108 263 Y CA -1.843 56.328 58.100 0.119 0.000 1.033 263 Y CB 0.755 39.211 38.460 -0.007 0.000 1.318 263 Y HN 0.338 nan 8.280 nan 0.000 0.459 264 D N 1.435 121.959 120.400 0.207 0.000 2.458 264 D HA 0.390 5.052 4.640 0.037 0.000 0.243 264 D C 1.158 177.546 176.300 0.146 0.000 1.146 264 D CA 2.082 56.156 54.000 0.123 0.000 0.877 264 D CB 1.105 41.972 40.800 0.112 0.000 1.176 264 D HN 1.107 nan 8.370 nan 0.000 0.461 265 G N 1.939 110.775 108.800 0.060 0.000 2.195 265 G HA2 -0.278 3.704 3.960 0.037 0.000 0.246 265 G HA3 -0.278 3.704 3.960 0.037 0.000 0.246 265 G C 0.446 175.349 174.900 0.006 0.000 0.984 265 G CA -0.016 45.124 45.100 0.066 0.000 0.633 265 G HN 0.562 nan 8.290 nan 0.000 0.525 266 L N 1.149 122.229 121.223 -0.239 0.000 2.601 266 L HA 0.504 4.866 4.340 0.037 0.000 0.277 266 L C 0.637 177.482 176.870 -0.042 0.000 1.219 266 L CA 0.138 54.740 54.840 -0.396 0.000 0.915 266 L CB 0.333 41.934 42.059 -0.764 0.000 1.160 266 L HN 0.425 nan 8.230 nan 0.000 0.494 267 R N 5.626 126.173 120.500 0.078 0.000 2.564 267 R HA 0.585 4.947 4.340 0.037 0.000 0.284 267 R C -1.779 174.647 176.300 0.210 0.000 1.031 267 R CA -0.625 55.520 56.100 0.074 0.000 0.904 267 R CB 1.390 31.707 30.300 0.029 0.000 1.199 267 R HN 0.601 nan 8.270 nan 0.000 0.443 268 F N -0.150 119.854 119.950 0.089 0.000 2.631 268 F HA 0.575 5.124 4.527 0.036 0.000 0.308 268 F C -1.248 174.635 175.800 0.137 0.000 1.097 268 F CA -1.052 57.005 58.000 0.095 0.000 0.952 268 F CB 1.616 40.666 39.000 0.084 0.000 1.307 268 F HN 0.381 nan 8.300 nan 0.000 0.450 269 E N 1.629 121.983 120.200 0.257 0.000 2.207 269 E HA 0.675 5.047 4.350 0.037 0.000 0.270 269 E C -1.123 175.648 176.600 0.286 0.000 0.927 269 E CA -1.304 55.197 56.400 0.169 0.000 0.799 269 E CB 2.932 32.670 29.700 0.063 0.000 1.172 269 E HN 0.690 nan 8.360 nan 0.000 0.404 270 V N -1.669 118.395 119.914 0.249 0.000 3.078 270 V HA 0.848 4.990 4.120 0.037 0.000 0.311 270 V C -0.261 175.912 176.094 0.132 0.000 1.138 270 V CA -1.178 61.255 62.300 0.222 0.000 1.007 270 V CB 1.461 33.463 31.823 0.299 0.000 1.045 270 V HN 0.791 nan 8.190 nan 0.000 0.432 271 A N 2.002 124.881 122.820 0.097 0.000 2.445 271 A HA 0.637 4.979 4.320 0.037 0.000 0.242 271 A C 0.555 178.174 177.584 0.058 0.000 1.075 271 A CA 0.317 52.391 52.037 0.062 0.000 0.777 271 A CB 0.314 19.341 19.000 0.046 0.000 1.013 271 A HN 2.225 nan 8.150 nan 0.000 0.493 272 V N 0.000 119.935 119.914 0.034 0.000 2.409 272 V HA 0.000 4.142 4.120 0.037 0.000 0.244 272 V CA 0.000 62.311 62.300 0.018 0.000 1.235 272 V CB 0.000 31.823 31.823 0.001 0.000 1.184 272 V HN 0.000 nan 8.190 nan 0.000 0.556