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 3ha1_1_A DATA FIRST_RESID 4 DATA SEQUENCE APFYRDTWVE VDLDAIYNNV THIKEFIPSD VEIFAVVXGN AYGHDYVPVA DATA SEQUENCE KIALEAGATR LAVAFLDEAL VLRRAGITAP ILVLGPSPPR DINVAAENDV DATA SEQUENCE ALTVFQKEWV DEAIKLWDGS STMKYHINFD SGMGRIGIRE RKELKGFLKS DATA SEQUENCE LEGAPFLELE GVYTHFATAD EVETSYFDKQ YNTFLEQLSW LKEFGVDPKF DATA SEQUENCE VHTANSAATL RFQGITFNAV RIGIAMYGLS PSVEIRPFLP FKLEPALSLH DATA SEQUENCE TKVAHIKQVI KGDGISYNVT YRTKTEEWIA TVAIGYADGW LRRLQGFEVL DATA SEQUENCE VNGKRVPIVG RVTMDQFMIH LPCEVPLGTK VTLIGRQGDE YISATEVAEY DATA SEQUENCE SGTINYEIIT TISFRVPRIF IRNGKVVEVI NYLNDI 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.591 177.584 0.011 0.000 1.274 4 A CA 0.000 52.055 52.037 0.030 0.000 0.836 4 A CB 0.000 19.032 19.000 0.054 0.000 0.831 5 P HA 0.850 nan 4.420 nan 0.000 0.282 5 P C -1.012 176.134 177.300 -0.257 0.000 1.259 5 P CA -0.306 62.627 63.100 -0.278 0.000 0.826 5 P CB 0.831 32.344 31.700 -0.311 0.000 1.064 6 F N -1.207 118.355 119.950 -0.648 0.000 2.619 6 F HA 0.535 5.045 4.527 -0.028 0.000 0.308 6 F C -1.106 174.304 175.800 -0.651 0.000 1.097 6 F CA -1.058 56.625 58.000 -0.528 0.000 0.953 6 F CB 1.080 39.941 39.000 -0.232 0.000 1.287 6 F HN 0.101 nan 8.300 nan 0.000 0.446 7 Y N 1.130 121.467 120.300 0.061 0.000 2.719 7 Y HA 0.453 5.043 4.550 0.066 0.000 0.251 7 Y C 0.158 176.081 175.900 0.038 0.000 1.159 7 Y CA -0.577 57.502 58.100 -0.035 0.000 1.166 7 Y CB 0.586 39.029 38.460 -0.028 0.000 1.219 7 Y HN 0.687 nan 8.280 nan 0.000 0.551 8 R N 0.174 120.811 120.500 0.228 0.000 2.673 8 R HA 0.309 4.673 4.340 0.040 0.000 0.281 8 R C -1.313 175.161 176.300 0.289 0.000 0.991 8 R CA -0.566 55.652 56.100 0.197 0.000 0.896 8 R CB 1.129 31.524 30.300 0.159 0.000 1.201 8 R HN -0.039 nan 8.270 nan 0.000 0.457 9 D N 2.891 123.430 120.400 0.232 0.000 2.934 9 D HA 0.145 4.809 4.640 0.040 0.000 0.237 9 D C -0.900 175.683 176.300 0.472 0.000 1.158 9 D CA 0.544 54.765 54.000 0.369 0.000 0.971 9 D CB 0.786 41.736 40.800 0.250 0.000 1.123 9 D HN 0.348 nan 8.370 nan 0.000 0.467 10 T N 0.910 115.731 114.554 0.444 0.000 2.928 10 T HA 0.529 4.903 4.350 0.040 0.000 0.296 10 T C -0.894 173.956 174.700 0.249 0.000 1.000 10 T CA -0.860 61.363 62.100 0.206 0.000 0.989 10 T CB 1.228 70.115 68.868 0.031 0.000 1.005 10 T HN 0.327 nan 8.240 nan 0.000 0.442 11 W N 1.617 122.833 121.300 -0.139 0.000 3.248 11 W HA 0.759 5.440 4.660 0.035 0.000 0.311 11 W C -2.202 174.214 176.519 -0.172 0.000 1.258 11 W CA -1.161 56.033 57.345 -0.252 0.000 1.191 11 W CB 0.488 29.709 29.460 -0.399 0.000 1.389 11 W HN 0.402 nan 8.180 nan 0.000 0.561 12 V N 2.284 122.141 119.914 -0.095 0.000 2.509 12 V HA 0.287 4.431 4.120 0.040 0.000 0.284 12 V C -0.252 175.820 176.094 -0.038 0.000 1.047 12 V CA -0.459 61.739 62.300 -0.170 0.000 0.952 12 V CB 1.350 33.054 31.823 -0.198 0.000 0.988 12 V HN 0.637 nan 8.190 nan 0.000 0.469 13 E N 3.206 123.390 120.200 -0.027 0.000 2.145 13 E HA 0.549 4.923 4.350 0.040 0.000 0.270 13 E C -1.580 174.980 176.600 -0.066 0.000 0.906 13 E CA -0.455 55.971 56.400 0.042 0.000 0.761 13 E CB 1.863 31.701 29.700 0.230 0.000 1.116 13 E HN 0.471 nan 8.360 nan 0.000 0.408 14 V N 4.573 124.387 119.914 -0.167 0.000 2.384 14 V HA 0.134 4.278 4.120 0.040 0.000 0.287 14 V C -0.407 175.748 176.094 0.101 0.000 1.020 14 V CA -0.770 61.508 62.300 -0.036 0.000 0.850 14 V CB 1.566 33.337 31.823 -0.088 0.000 0.987 14 V HN 0.672 nan 8.190 nan 0.000 0.436 15 D N 4.546 125.040 120.400 0.157 0.000 2.411 15 D HA 0.265 4.929 4.640 0.040 0.000 0.225 15 D C 0.949 177.354 176.300 0.174 0.000 1.156 15 D CA -0.156 53.933 54.000 0.147 0.000 0.874 15 D CB 1.354 42.229 40.800 0.125 0.000 1.034 15 D HN 0.429 nan 8.370 nan 0.000 0.502 16 L N 2.646 123.982 121.223 0.188 0.000 2.201 16 L HA -0.122 4.242 4.340 0.040 0.000 0.212 16 L C 1.454 178.396 176.870 0.121 0.000 1.105 16 L CA 0.633 55.579 54.840 0.176 0.000 0.775 16 L CB -0.058 42.103 42.059 0.170 0.000 0.913 16 L HN 0.322 nan 8.230 nan 0.000 0.440 17 D N 0.497 120.944 120.400 0.078 0.000 2.117 17 D HA -0.169 4.495 4.640 0.040 0.000 0.197 17 D C 2.268 178.618 176.300 0.083 0.000 0.987 17 D CA 1.504 55.530 54.000 0.043 0.000 0.829 17 D CB -0.042 40.767 40.800 0.014 0.000 0.961 17 D HN 0.308 nan 8.370 nan 0.000 0.460 18 A N 0.619 123.490 122.820 0.085 0.000 1.877 18 A HA -0.142 4.202 4.320 0.040 0.000 0.216 18 A C 2.371 179.985 177.584 0.051 0.000 1.186 18 A CA 0.986 53.066 52.037 0.073 0.000 0.620 18 A CB -0.758 18.299 19.000 0.095 0.000 0.822 18 A HN 0.203 nan 8.150 nan 0.000 0.443 19 I N -2.151 118.457 120.570 0.063 0.000 2.226 19 I HA -0.262 3.932 4.170 0.040 0.000 0.245 19 I C 2.454 178.566 176.117 -0.008 0.000 1.100 19 I CA 1.689 62.984 61.300 -0.009 0.000 1.374 19 I CB -0.373 37.627 38.000 0.000 0.000 1.057 19 I HN 0.529 nan 8.210 nan 0.000 0.413 20 Y N 2.220 122.475 120.300 -0.076 0.000 2.181 20 Y HA -0.263 4.310 4.550 0.039 0.000 0.288 20 Y C 2.386 178.188 175.900 -0.163 0.000 1.146 20 Y CA 1.721 59.764 58.100 -0.095 0.000 1.164 20 Y CB -0.220 38.201 38.460 -0.065 0.000 0.982 20 Y HN 0.202 nan 8.280 nan 0.000 0.515 21 N N 0.449 119.165 118.700 0.028 0.000 2.142 21 N HA -0.178 4.586 4.740 0.040 0.000 0.186 21 N C 1.328 176.550 175.510 -0.480 0.000 1.023 21 N CA 1.415 54.298 53.050 -0.277 0.000 0.852 21 N CB -0.643 37.724 38.487 -0.201 0.000 0.998 21 N HN 0.437 nan 8.380 nan 0.000 0.424 22 N N 0.732 119.318 118.700 -0.190 0.000 2.120 22 N HA -0.080 4.684 4.740 0.040 0.000 0.188 22 N C 1.861 177.312 175.510 -0.098 0.000 1.024 22 N CA 0.625 53.640 53.050 -0.058 0.000 0.852 22 N CB -0.570 37.910 38.487 -0.012 0.000 1.003 22 N HN 0.054 nan 8.380 nan 0.000 0.424 23 V N 1.145 120.951 119.914 -0.180 0.000 2.358 23 V HA -0.166 3.978 4.120 0.040 0.000 0.246 23 V C 2.187 178.152 176.094 -0.214 0.000 1.047 23 V CA 1.700 63.890 62.300 -0.183 0.000 1.035 23 V CB -0.915 30.770 31.823 -0.230 0.000 0.658 23 V HN 0.338 nan 8.190 nan 0.000 0.452 24 T N -1.109 113.242 114.554 -0.339 0.000 2.746 24 T HA -0.218 4.156 4.350 0.040 0.000 0.267 24 T C 1.689 176.289 174.700 -0.166 0.000 1.039 24 T CA 1.987 63.908 62.100 -0.298 0.000 1.142 24 T CB -0.377 68.282 68.868 -0.348 0.000 0.866 24 T HN 0.656 nan 8.240 nan 0.000 0.444 25 H N 0.349 119.253 119.070 -0.277 0.000 2.321 25 H HA 0.034 4.615 4.556 0.041 0.000 0.300 25 H C 2.311 177.368 175.328 -0.451 0.000 1.087 25 H CA 1.100 56.814 56.048 -0.557 0.000 1.319 25 H CB -0.200 28.952 29.762 -1.017 0.000 1.379 25 H HN 0.238 nan 8.280 nan 0.000 0.501 26 I N 1.036 121.605 120.570 -0.001 0.000 2.118 26 I HA -0.334 3.860 4.170 0.040 0.000 0.241 26 I C 2.611 178.827 176.117 0.166 0.000 1.070 26 I CA 1.494 62.928 61.300 0.223 0.000 1.327 26 I CB -0.281 37.846 38.000 0.211 0.000 1.034 26 I HN 0.211 nan 8.210 nan 0.000 0.405 27 K N 1.192 121.623 120.400 0.051 0.000 2.063 27 K HA -0.240 4.104 4.320 0.040 0.000 0.208 27 K C 1.939 178.561 176.600 0.037 0.000 1.048 27 K CA 1.860 58.166 56.287 0.031 0.000 0.928 27 K CB -0.074 32.406 32.500 -0.034 0.000 0.713 27 K HN 0.403 nan 8.250 nan 0.000 0.442 28 E N -0.424 119.789 120.200 0.022 0.000 2.110 28 E HA -0.199 4.175 4.350 0.040 0.000 0.193 28 E C 1.832 178.476 176.600 0.073 0.000 0.988 28 E CA 1.238 57.652 56.400 0.024 0.000 0.804 28 E CB -0.206 29.492 29.700 -0.003 0.000 0.745 28 E HN 0.338 nan 8.360 nan 0.000 0.458 29 F N 2.045 121.985 119.950 -0.017 0.000 2.206 29 F HA 0.041 4.592 4.527 0.040 0.000 0.298 29 F C 1.198 177.036 175.800 0.064 0.000 1.090 29 F CA 0.334 58.366 58.000 0.053 0.000 1.323 29 F CB 0.181 39.297 39.000 0.194 0.000 1.028 29 F HN -0.164 nan 8.300 nan 0.000 0.492 30 I N -1.011 119.580 120.570 0.035 0.000 2.970 30 I HA 0.421 4.615 4.170 0.040 0.000 0.310 30 I C -2.366 173.713 176.117 -0.063 0.000 1.010 30 I CA -2.335 58.934 61.300 -0.053 0.000 1.228 30 I CB -0.081 37.981 38.000 0.103 0.000 1.433 30 I HN -0.228 nan 8.210 nan 0.000 0.573 31 P HA 0.057 nan 4.420 nan 0.000 0.269 31 P C 0.480 177.776 177.300 -0.007 0.000 1.209 31 P CA -0.127 62.949 63.100 -0.041 0.000 0.776 31 P CB 0.786 32.469 31.700 -0.029 0.000 0.876 32 S N 0.348 116.043 115.700 -0.009 0.000 2.474 32 S HA -0.146 4.348 4.470 0.040 0.000 0.235 32 S C 1.036 175.646 174.600 0.016 0.000 0.997 32 S CA 1.096 59.297 58.200 0.002 0.000 0.949 32 S CB -0.735 62.463 63.200 -0.003 0.000 0.766 32 S HN 0.570 nan 8.310 nan 0.000 0.517 33 D N 0.987 121.400 120.400 0.022 0.000 2.325 33 D HA 0.138 4.802 4.640 0.040 0.000 0.225 33 D C -0.019 176.318 176.300 0.062 0.000 1.096 33 D CA -0.267 53.757 54.000 0.039 0.000 0.844 33 D CB -0.199 40.624 40.800 0.038 0.000 0.925 33 D HN 0.295 nan 8.370 nan 0.000 0.513 34 V N 0.884 120.834 119.914 0.060 0.000 2.398 34 V HA 0.216 4.360 4.120 0.040 0.000 0.286 34 V C 0.426 176.573 176.094 0.088 0.000 1.026 34 V CA -0.835 61.516 62.300 0.085 0.000 0.868 34 V CB 1.706 33.581 31.823 0.087 0.000 0.982 34 V HN 0.020 nan 8.190 nan 0.000 0.443 35 E N 3.678 123.945 120.200 0.112 0.000 2.318 35 E HA 0.520 4.894 4.350 0.040 0.000 0.265 35 E C -0.918 175.730 176.600 0.080 0.000 1.069 35 E CA -0.508 55.938 56.400 0.077 0.000 0.893 35 E CB 1.741 31.496 29.700 0.092 0.000 1.076 35 E HN 0.506 nan 8.360 nan 0.000 0.414 36 I N 2.241 122.828 120.570 0.028 0.000 2.378 36 I HA 0.223 4.417 4.170 0.040 0.000 0.291 36 I C -0.698 175.428 176.117 0.016 0.000 0.992 36 I CA -0.565 60.779 61.300 0.074 0.000 1.154 36 I CB 0.794 38.821 38.000 0.045 0.000 1.315 36 I HN 0.324 nan 8.210 nan 0.000 0.448 37 F N 4.742 124.703 119.950 0.018 0.000 2.438 37 F HA 0.441 4.991 4.527 0.038 0.000 0.356 37 F C 0.880 176.668 175.800 -0.020 0.000 1.099 37 F CA -0.499 57.493 58.000 -0.014 0.000 1.185 37 F CB 0.987 39.959 39.000 -0.046 0.000 1.115 37 F HN 0.455 nan 8.300 nan 0.000 0.526 38 A N 4.079 126.976 122.820 0.128 0.000 2.347 38 A HA 0.532 4.876 4.320 0.040 0.000 0.287 38 A C -0.489 177.148 177.584 0.088 0.000 1.199 38 A CA -0.541 51.522 52.037 0.043 0.000 0.851 38 A CB 0.110 19.095 19.000 -0.026 0.000 1.118 38 A HN 0.561 nan 8.150 nan 0.000 0.525 39 V N 5.377 125.331 119.914 0.067 0.000 2.368 39 V HA 0.351 4.495 4.120 0.040 0.000 0.266 39 V C 0.567 176.783 176.094 0.203 0.000 1.045 39 V CA -0.157 62.226 62.300 0.138 0.000 0.899 39 V CB 0.442 32.365 31.823 0.166 0.000 1.006 39 V HN 0.800 nan 8.190 nan 0.000 0.470 43 N N 0.299 118.692 118.700 -0.510 0.000 2.714 43 N HA -0.025 4.739 4.740 0.040 0.000 0.253 43 N C 0.950 176.188 175.510 -0.453 0.000 1.024 43 N CA 1.829 54.227 53.050 -1.086 0.000 0.726 43 N CB -1.136 37.115 38.487 -0.393 0.000 0.908 43 N HN 2.109 nan 8.380 nan 0.000 0.542 44 A N 0.911 123.584 122.820 -0.245 0.000 2.312 44 A HA -0.209 4.135 4.320 0.040 0.000 0.286 44 A C 0.681 178.313 177.584 0.080 0.000 1.425 44 A CA 1.319 53.445 52.037 0.148 0.000 0.748 44 A CB -2.211 16.935 19.000 0.242 0.000 1.126 44 A HN 1.296 nan 8.150 nan 0.000 0.368 45 Y N -2.592 117.565 120.300 -0.238 0.000 3.396 45 Y HA -0.177 4.395 4.550 0.037 0.000 0.214 45 Y C 1.945 177.770 175.900 -0.124 0.000 1.203 45 Y CA 1.882 59.796 58.100 -0.310 0.000 1.401 45 Y CB -1.784 36.181 38.460 -0.825 0.000 1.409 45 Y HN 2.390 nan 8.280 nan 0.000 0.594 46 G N -1.822 107.010 108.800 0.054 0.000 2.179 46 G HA2 -0.404 3.580 3.960 0.040 0.000 0.260 46 G HA3 -0.404 3.580 3.960 0.040 0.000 0.260 46 G C 0.580 175.488 174.900 0.014 0.000 0.977 46 G CA 0.601 45.714 45.100 0.022 0.000 0.641 46 G HN 0.625 nan 8.290 nan 0.000 0.533 47 H N 0.449 119.525 119.070 0.011 0.000 2.563 47 H HA 0.423 5.003 4.556 0.041 0.000 0.264 47 H C 0.158 175.641 175.328 0.259 0.000 0.957 47 H CA 0.572 56.699 56.048 0.133 0.000 1.173 47 H CB 0.566 30.474 29.762 0.244 0.000 1.420 47 H HN 0.433 nan 8.280 nan 0.000 0.551 48 D N -2.173 118.396 120.400 0.281 0.000 7.046 48 D HA -0.149 4.515 4.640 0.040 0.000 0.240 48 D C 0.004 176.446 176.300 0.236 0.000 1.997 48 D CA -0.048 54.126 54.000 0.289 0.000 1.843 48 D CB -1.170 39.887 40.800 0.429 0.000 0.699 48 D HN 0.027 nan 8.370 nan 0.000 0.406 49 Y N 0.827 121.296 120.300 0.281 0.000 2.003 49 Y HA -0.347 4.222 4.550 0.032 0.000 0.261 49 Y C 2.481 178.459 175.900 0.130 0.000 1.211 49 Y CA 2.100 60.311 58.100 0.184 0.000 1.098 49 Y CB -0.715 37.826 38.460 0.135 0.000 0.925 49 Y HN 0.491 nan 8.280 nan 0.000 0.498 50 V N -0.192 119.889 119.914 0.277 0.000 2.302 50 V HA -0.140 4.004 4.120 0.040 0.000 0.243 50 V C -0.500 175.610 176.094 0.026 0.000 1.036 50 V CA 1.770 64.147 62.300 0.129 0.000 1.020 50 V CB -1.679 30.201 31.823 0.096 0.000 0.657 50 V HN 0.267 nan 8.190 nan 0.000 0.453 51 P HA -0.087 nan 4.420 nan 0.000 0.217 51 P C 1.928 179.217 177.300 -0.020 0.000 1.150 51 P CA 1.207 64.189 63.100 -0.197 0.000 0.832 51 P CB -0.079 31.193 31.700 -0.713 0.000 0.787 52 V N 0.560 120.527 119.914 0.089 0.000 2.261 52 V HA -0.269 3.875 4.120 0.040 0.000 0.246 52 V C 2.583 178.712 176.094 0.059 0.000 1.047 52 V CA 2.312 64.682 62.300 0.116 0.000 1.015 52 V CB -1.760 30.188 31.823 0.208 0.000 0.642 52 V HN 0.102 nan 8.190 nan 0.000 0.446 53 A N -0.209 122.660 122.820 0.082 0.000 1.884 53 A HA -0.330 4.014 4.320 0.040 0.000 0.219 53 A C 2.285 179.885 177.584 0.027 0.000 1.197 53 A CA 2.534 54.605 52.037 0.058 0.000 0.637 53 A CB -0.551 18.498 19.000 0.081 0.000 0.827 53 A HN 0.570 nan 8.150 nan 0.000 0.450 54 K N -0.837 119.577 120.400 0.023 0.000 2.025 54 K HA -0.049 4.295 4.320 0.040 0.000 0.207 54 K C 1.842 178.457 176.600 0.026 0.000 1.049 54 K CA 1.305 57.600 56.287 0.014 0.000 0.933 54 K CB -0.264 32.236 32.500 -0.002 0.000 0.714 54 K HN 0.402 nan 8.250 nan 0.000 0.438 55 I N 1.240 121.832 120.570 0.037 0.000 2.286 55 I HA -0.203 3.991 4.170 0.040 0.000 0.248 55 I C 2.450 178.597 176.117 0.050 0.000 1.115 55 I CA 1.197 62.547 61.300 0.083 0.000 1.392 55 I CB -1.454 36.610 38.000 0.107 0.000 1.065 55 I HN 0.099 nan 8.210 nan 0.000 0.418 56 A N 1.152 123.965 122.820 -0.012 0.000 1.877 56 A HA -0.166 4.178 4.320 0.040 0.000 0.216 56 A C 2.417 179.955 177.584 -0.076 0.000 1.186 56 A CA 1.349 53.341 52.037 -0.075 0.000 0.620 56 A CB -0.876 18.076 19.000 -0.079 0.000 0.822 56 A HN 0.392 nan 8.150 nan 0.000 0.443 57 L N -0.904 120.296 121.223 -0.038 0.000 2.012 57 L HA -0.235 4.129 4.340 0.040 0.000 0.210 57 L C 2.623 179.476 176.870 -0.028 0.000 1.073 57 L CA 1.857 56.676 54.840 -0.036 0.000 0.748 57 L CB -0.653 41.395 42.059 -0.018 0.000 0.891 57 L HN 0.463 nan 8.230 nan 0.000 0.431 58 E N 0.012 120.221 120.200 0.015 0.000 2.118 58 E HA -0.224 4.150 4.350 0.040 0.000 0.195 58 E C 2.084 178.696 176.600 0.021 0.000 0.992 58 E CA 1.142 57.586 56.400 0.073 0.000 0.804 58 E CB -0.108 29.696 29.700 0.174 0.000 0.741 58 E HN 0.501 nan 8.360 nan 0.000 0.458 59 A N -0.434 122.274 122.820 -0.187 0.000 2.235 59 A HA 0.178 4.522 4.320 0.040 0.000 0.208 59 A C 1.592 178.966 177.584 -0.350 0.000 1.172 59 A CA 1.022 52.674 52.037 -0.641 0.000 0.786 59 A CB -0.114 18.323 19.000 -0.939 0.000 0.804 59 A HN 0.383 nan 8.150 nan 0.000 0.479 60 G N -2.459 106.233 108.800 -0.179 0.000 2.184 60 G HA2 0.172 4.156 3.960 0.040 0.000 0.206 60 G HA3 0.172 4.156 3.960 0.040 0.000 0.206 60 G C 0.394 175.238 174.900 -0.094 0.000 0.995 60 G CA 0.042 45.072 45.100 -0.118 0.000 0.651 60 G HN 1.494 nan 8.290 nan 0.000 0.511 61 A N 0.472 123.232 122.820 -0.100 0.000 2.498 61 A HA 0.615 4.959 4.320 0.040 0.000 0.239 61 A C 1.545 179.081 177.584 -0.080 0.000 1.068 61 A CA 1.667 53.658 52.037 -0.076 0.000 0.766 61 A CB 0.296 19.255 19.000 -0.069 0.000 1.003 61 A HN 1.408 nan 8.150 nan 0.000 0.497 62 T N -0.428 114.065 114.554 -0.102 0.000 2.990 62 T HA 0.306 4.680 4.350 0.040 0.000 0.250 62 T C 0.693 175.291 174.700 -0.170 0.000 1.041 62 T CA 0.048 62.076 62.100 -0.120 0.000 1.010 62 T CB 0.072 68.869 68.868 -0.120 0.000 1.003 62 T HN 0.705 nan 8.240 nan 0.000 0.499 63 R N 0.012 120.377 120.500 -0.225 0.000 2.799 63 R HA 0.792 5.156 4.340 0.040 0.000 0.270 63 R C -1.603 174.643 176.300 -0.091 0.000 1.010 63 R CA -0.920 55.010 56.100 -0.283 0.000 0.916 63 R CB 1.871 31.701 30.300 -0.783 0.000 1.228 63 R HN 0.099 nan 8.270 nan 0.000 0.469 64 L N 0.331 121.575 121.223 0.036 0.000 2.333 64 L HA 0.887 5.251 4.340 0.040 0.000 0.263 64 L C -0.768 176.237 176.870 0.226 0.000 1.014 64 L CA -1.022 53.897 54.840 0.133 0.000 0.820 64 L CB 2.257 44.361 42.059 0.075 0.000 1.352 64 L HN 0.757 nan 8.230 nan 0.000 0.421 65 A N 1.238 124.162 122.820 0.174 0.000 2.486 65 A HA 0.896 5.240 4.320 0.040 0.000 0.300 65 A C -1.111 176.521 177.584 0.079 0.000 1.048 65 A CA -0.585 51.502 52.037 0.083 0.000 0.696 65 A CB 2.083 21.060 19.000 -0.039 0.000 1.278 65 A HN 0.675 nan 8.150 nan 0.000 0.405 66 V N -1.241 118.697 119.914 0.040 0.000 3.114 66 V HA 0.847 4.991 4.120 0.040 0.000 0.308 66 V C 0.794 176.902 176.094 0.024 0.000 1.168 66 V CA -0.016 62.311 62.300 0.044 0.000 1.015 66 V CB 1.209 33.023 31.823 -0.014 0.000 1.050 66 V HN 1.867 nan 8.190 nan 0.000 0.433 67 A N 2.540 125.383 122.820 0.039 0.000 1.902 67 A HA 0.375 4.719 4.320 0.040 0.000 0.217 67 A C 0.749 178.484 177.584 0.251 0.000 1.181 67 A CA 2.246 54.366 52.037 0.139 0.000 0.623 67 A CB -0.591 18.559 19.000 0.251 0.000 0.818 67 A HN 1.802 nan 8.150 nan 0.000 0.443 68 F N -6.233 113.754 119.950 0.062 0.000 2.745 68 F HA 0.574 5.125 4.527 0.040 0.000 0.316 68 F C 0.106 175.933 175.800 0.045 0.000 1.155 68 F CA -1.011 57.024 58.000 0.058 0.000 0.937 68 F CB 0.549 39.583 39.000 0.056 0.000 1.361 68 F HN -0.110 nan 8.300 nan 0.000 0.472 69 L N 1.491 122.873 121.223 0.265 0.000 2.141 69 L HA 0.019 4.383 4.340 0.040 0.000 0.209 69 L C 1.289 178.168 176.870 0.015 0.000 1.094 69 L CA 2.154 57.066 54.840 0.120 0.000 0.763 69 L CB -1.149 41.010 42.059 0.167 0.000 0.908 69 L HN 0.772 nan 8.230 nan 0.000 0.437 70 D N -0.507 119.933 120.400 0.068 0.000 2.123 70 D HA -0.207 4.457 4.640 0.040 0.000 0.196 70 D C 1.970 178.094 176.300 -0.294 0.000 0.992 70 D CA 1.589 55.569 54.000 -0.032 0.000 0.833 70 D CB -0.068 40.839 40.800 0.178 0.000 0.954 70 D HN 0.505 nan 8.370 nan 0.000 0.455 71 E N 0.461 120.302 120.200 -0.598 0.000 2.085 71 E HA -0.194 4.180 4.350 0.040 0.000 0.194 71 E C 2.148 178.491 176.600 -0.428 0.000 0.994 71 E CA 1.030 57.011 56.400 -0.698 0.000 0.801 71 E CB -0.151 29.137 29.700 -0.687 0.000 0.743 71 E HN 0.302 nan 8.360 nan 0.000 0.453 72 A N 1.078 123.753 122.820 -0.241 0.000 1.969 72 A HA -0.101 4.243 4.320 0.040 0.000 0.218 72 A C 2.155 179.680 177.584 -0.098 0.000 1.169 72 A CA 0.826 52.791 52.037 -0.119 0.000 0.635 72 A CB -0.401 18.573 19.000 -0.043 0.000 0.810 72 A HN 0.118 nan 8.150 nan 0.000 0.445 73 L N -0.749 120.411 121.223 -0.105 0.000 2.179 73 L HA -0.090 4.274 4.340 0.040 0.000 0.208 73 L C 2.416 179.236 176.870 -0.083 0.000 1.096 73 L CA 0.521 55.323 54.840 -0.063 0.000 0.779 73 L CB -0.600 41.439 42.059 -0.034 0.000 0.922 73 L HN 0.204 nan 8.230 nan 0.000 0.443 74 V N 0.743 120.558 119.914 -0.164 0.000 2.282 74 V HA -0.325 3.819 4.120 0.040 0.000 0.249 74 V C 2.475 178.519 176.094 -0.083 0.000 1.057 74 V CA 1.921 64.123 62.300 -0.163 0.000 1.032 74 V CB -0.438 31.157 31.823 -0.381 0.000 0.645 74 V HN 0.351 nan 8.190 nan 0.000 0.447 75 L N -0.914 120.255 121.223 -0.090 0.000 1.994 75 L HA -0.154 4.210 4.340 0.040 0.000 0.208 75 L C 2.847 179.713 176.870 -0.007 0.000 1.071 75 L CA 1.525 56.353 54.840 -0.020 0.000 0.745 75 L CB -0.779 41.275 42.059 -0.009 0.000 0.892 75 L HN 0.191 nan 8.230 nan 0.000 0.431 76 R N 0.462 120.953 120.500 -0.014 0.000 2.081 76 R HA -0.107 4.257 4.340 0.040 0.000 0.235 76 R C 2.310 178.613 176.300 0.004 0.000 1.131 76 R CA 1.259 57.359 56.100 -0.000 0.000 0.960 76 R CB -0.536 29.766 30.300 0.003 0.000 0.856 76 R HN 0.414 nan 8.270 nan 0.000 0.436 77 R N 0.091 120.591 120.500 0.000 0.000 2.237 77 R HA 0.006 4.370 4.340 0.040 0.000 0.219 77 R C 1.758 178.069 176.300 0.018 0.000 1.080 77 R CA 1.000 57.106 56.100 0.010 0.000 0.995 77 R CB -0.071 30.235 30.300 0.009 0.000 0.875 77 R HN 0.127 nan 8.270 nan 0.000 0.462 78 A N -0.204 122.626 122.820 0.018 0.000 2.251 78 A HA 0.248 4.592 4.320 0.040 0.000 0.209 78 A C 1.373 178.967 177.584 0.017 0.000 1.187 78 A CA 0.758 52.810 52.037 0.024 0.000 0.823 78 A CB 0.145 19.165 19.000 0.034 0.000 0.846 78 A HN 0.417 nan 8.150 nan 0.000 0.486 79 G N -0.872 107.937 108.800 0.014 0.000 2.195 79 G HA2 -0.196 3.788 3.960 0.040 0.000 0.224 79 G HA3 -0.196 3.788 3.960 0.040 0.000 0.224 79 G C 0.179 175.085 174.900 0.009 0.000 0.990 79 G CA -0.005 45.102 45.100 0.011 0.000 0.639 79 G HN 0.416 nan 8.290 nan 0.000 0.514 80 I N 2.242 122.818 120.570 0.010 0.000 2.618 80 I HA 0.253 4.447 4.170 0.040 0.000 0.284 80 I C 1.863 177.983 176.117 0.006 0.000 1.146 80 I CA 1.294 62.599 61.300 0.008 0.000 1.425 80 I CB 1.159 39.166 38.000 0.013 0.000 1.383 80 I HN 0.312 nan 8.210 nan 0.000 0.562 81 T N 1.843 116.398 114.554 0.002 0.000 3.003 81 T HA 0.353 4.727 4.350 0.040 0.000 0.261 81 T C 0.715 175.410 174.700 -0.009 0.000 1.003 81 T CA -0.107 61.993 62.100 -0.000 0.000 0.917 81 T CB 0.260 69.128 68.868 -0.000 0.000 1.084 81 T HN 0.591 nan 8.240 nan 0.000 0.522 82 A N 2.993 125.804 122.820 -0.015 0.000 2.492 82 A HA 0.508 4.852 4.320 0.040 0.000 0.236 82 A C -2.254 175.312 177.584 -0.031 0.000 1.078 82 A CA -0.983 51.034 52.037 -0.033 0.000 0.773 82 A CB -0.535 18.442 19.000 -0.038 0.000 1.023 82 A HN 0.293 nan 8.150 nan 0.000 0.504 83 P HA 0.250 nan 4.420 nan 0.000 0.266 83 P C -0.873 176.421 177.300 -0.010 0.000 1.195 83 P CA 0.646 63.721 63.100 -0.042 0.000 0.768 83 P CB 0.273 31.913 31.700 -0.100 0.000 0.838 84 I N 2.826 123.412 120.570 0.027 0.000 2.478 84 I HA 0.305 4.499 4.170 0.040 0.000 0.287 84 I C -0.664 175.485 176.117 0.054 0.000 1.042 84 I CA -0.974 60.356 61.300 0.049 0.000 1.067 84 I CB 1.841 39.861 38.000 0.033 0.000 1.233 84 I HN 0.135 nan 8.210 nan 0.000 0.431 85 L N 8.006 129.261 121.223 0.053 0.000 2.307 85 L HA 0.555 4.919 4.340 0.040 0.000 0.284 85 L C -0.636 176.208 176.870 -0.043 0.000 1.023 85 L CA -0.386 54.428 54.840 -0.044 0.000 0.810 85 L CB 1.719 43.644 42.059 -0.223 0.000 1.231 85 L HN 0.313 nan 8.230 nan 0.000 0.423 86 V N 7.190 127.102 119.914 -0.004 0.000 2.455 86 V HA 0.106 4.250 4.120 0.040 0.000 0.273 86 V C 1.252 177.351 176.094 0.008 0.000 1.045 86 V CA -0.012 62.305 62.300 0.027 0.000 0.976 86 V CB 0.973 32.851 31.823 0.091 0.000 0.993 86 V HN 0.841 nan 8.190 nan 0.000 0.475 87 L N 4.064 125.278 121.223 -0.015 0.000 2.307 87 L HA 0.247 4.611 4.340 0.040 0.000 0.211 87 L C 1.636 178.538 176.870 0.053 0.000 1.099 87 L CA 0.797 55.617 54.840 -0.034 0.000 0.816 87 L CB -0.217 41.777 42.059 -0.109 0.000 0.952 87 L HN 0.786 nan 8.230 nan 0.000 0.455 88 G N 0.065 108.915 108.800 0.085 0.000 2.557 88 G HA2 0.375 4.359 3.960 0.040 0.000 0.292 88 G HA3 0.375 4.359 3.960 0.040 0.000 0.292 88 G C -2.515 172.469 174.900 0.140 0.000 1.237 88 G CA -0.856 44.306 45.100 0.104 0.000 0.978 88 G HN -0.127 nan 8.290 nan 0.000 0.498 89 P HA 0.298 nan 4.420 nan 0.000 0.279 89 P C -0.732 176.694 177.300 0.210 0.000 1.239 89 P CA -0.224 63.011 63.100 0.224 0.000 0.789 89 P CB 1.561 33.410 31.700 0.248 0.000 0.933 90 S N 2.939 118.788 115.700 0.249 0.000 2.513 90 S HA 0.564 5.058 4.470 0.040 0.000 0.299 90 S C -2.451 172.420 174.600 0.451 0.000 1.087 90 S CA -1.306 57.080 58.200 0.309 0.000 1.012 90 S CB 1.414 64.816 63.200 0.336 0.000 1.044 90 S HN 0.430 nan 8.310 nan 0.000 0.485 91 P HA 0.255 nan 4.420 nan 0.000 0.274 91 P C -2.311 175.066 177.300 0.129 0.000 1.231 91 P CA -1.416 61.808 63.100 0.207 0.000 0.790 91 P CB 0.163 31.914 31.700 0.086 0.000 0.951 92 P HA -0.143 nan 4.420 nan 0.000 0.219 92 P C 1.399 178.464 177.300 -0.390 0.000 1.146 92 P CA 1.583 64.136 63.100 -0.912 0.000 0.808 92 P CB -0.240 30.904 31.700 -0.925 0.000 0.779 93 R N -0.498 119.898 120.500 -0.173 0.000 2.341 93 R HA -0.081 4.283 4.340 0.040 0.000 0.213 93 R C 0.725 177.030 176.300 0.008 0.000 1.082 93 R CA 1.241 57.296 56.100 -0.076 0.000 1.017 93 R CB -1.027 29.247 30.300 -0.044 0.000 0.860 93 R HN 0.086 nan 8.270 nan 0.000 0.473 94 D N 0.983 121.430 120.400 0.078 0.000 2.363 94 D HA -0.051 4.613 4.640 0.040 0.000 0.220 94 D C 1.554 177.976 176.300 0.202 0.000 0.994 94 D CA 0.237 54.333 54.000 0.161 0.000 0.890 94 D CB -0.026 40.918 40.800 0.241 0.000 0.906 94 D HN 0.237 nan 8.370 nan 0.000 0.530 95 I N 1.287 121.971 120.570 0.190 0.000 2.113 95 I HA -0.346 3.848 4.170 0.040 0.000 0.242 95 I C 1.497 177.766 176.117 0.253 0.000 1.064 95 I CA 1.714 63.183 61.300 0.281 0.000 1.320 95 I CB -0.066 38.058 38.000 0.208 0.000 1.028 95 I HN -0.055 nan 8.210 nan 0.000 0.406 96 N N -0.119 118.679 118.700 0.165 0.000 2.251 96 N HA -0.043 4.721 4.740 0.040 0.000 0.181 96 N C 1.947 177.524 175.510 0.112 0.000 1.019 96 N CA 1.553 54.680 53.050 0.129 0.000 0.862 96 N CB -0.301 38.208 38.487 0.037 0.000 0.992 96 N HN 0.329 nan 8.380 nan 0.000 0.429 97 V N 2.032 122.006 119.914 0.100 0.000 2.358 97 V HA -0.154 3.990 4.120 0.040 0.000 0.246 97 V C 2.517 178.677 176.094 0.110 0.000 1.047 97 V CA 1.679 64.031 62.300 0.088 0.000 1.035 97 V CB -0.861 31.007 31.823 0.075 0.000 0.658 97 V HN 0.244 nan 8.190 nan 0.000 0.452 98 A N 0.223 123.132 122.820 0.149 0.000 1.865 98 A HA -0.185 4.159 4.320 0.040 0.000 0.217 98 A C 2.479 180.158 177.584 0.159 0.000 1.191 98 A CA 2.352 54.486 52.037 0.162 0.000 0.623 98 A CB -1.020 18.108 19.000 0.215 0.000 0.826 98 A HN 0.574 nan 8.150 nan 0.000 0.444 99 A N -0.816 122.118 122.820 0.190 0.000 1.884 99 A HA -0.090 4.254 4.320 0.040 0.000 0.219 99 A C 2.192 179.857 177.584 0.135 0.000 1.197 99 A CA 3.030 55.181 52.037 0.188 0.000 0.637 99 A CB -1.307 17.837 19.000 0.242 0.000 0.827 99 A HN 0.896 nan 8.150 nan 0.000 0.450 100 E N -0.322 119.944 120.200 0.109 0.000 2.347 100 E HA -0.106 4.269 4.350 0.040 0.000 0.196 100 E C 1.357 177.996 176.600 0.065 0.000 1.008 100 E CA 1.127 57.572 56.400 0.075 0.000 0.852 100 E CB -0.701 29.030 29.700 0.053 0.000 0.783 100 E HN 0.713 nan 8.360 nan 0.000 0.505 101 N N 0.402 119.145 118.700 0.073 0.000 2.214 101 N HA 0.063 4.827 4.740 0.040 0.000 0.214 101 N C -0.379 175.167 175.510 0.060 0.000 1.132 101 N CA 0.674 53.759 53.050 0.058 0.000 0.856 101 N CB 0.725 39.243 38.487 0.051 0.000 1.020 101 N HN 0.381 nan 8.380 nan 0.000 0.509 102 D N 0.523 120.968 120.400 0.075 0.000 2.708 102 D HA -0.158 4.506 4.640 0.040 0.000 0.236 102 D C -1.161 175.184 176.300 0.075 0.000 1.146 102 D CA 0.412 54.456 54.000 0.074 0.000 0.662 102 D CB -1.102 39.730 40.800 0.052 0.000 1.059 102 D HN -0.076 nan 8.370 nan 0.000 0.428 103 V N 0.295 120.265 119.914 0.093 0.000 2.459 103 V HA 0.821 4.965 4.120 0.040 0.000 0.295 103 V C 0.854 177.025 176.094 0.128 0.000 1.029 103 V CA -0.405 61.951 62.300 0.093 0.000 0.874 103 V CB 1.640 33.514 31.823 0.084 0.000 0.985 103 V HN 0.421 nan 8.190 nan 0.000 0.438 104 A N 5.816 128.711 122.820 0.125 0.000 2.304 104 A HA 0.858 5.202 4.320 0.040 0.000 0.301 104 A C -0.638 177.040 177.584 0.156 0.000 1.132 104 A CA -0.421 51.721 52.037 0.175 0.000 0.819 104 A CB 0.530 19.659 19.000 0.215 0.000 1.094 104 A HN 0.787 nan 8.150 nan 0.000 0.492 105 L N 0.699 122.041 121.223 0.198 0.000 2.333 105 L HA 0.434 4.798 4.340 0.040 0.000 0.269 105 L C 0.170 177.137 176.870 0.162 0.000 1.010 105 L CA -0.756 54.171 54.840 0.146 0.000 0.818 105 L CB 2.153 44.287 42.059 0.124 0.000 1.306 105 L HN 0.657 nan 8.230 nan 0.000 0.430 106 T N 1.848 116.482 114.554 0.134 0.000 2.814 106 T HA 0.379 4.753 4.350 0.040 0.000 0.297 106 T C -0.249 174.469 174.700 0.030 0.000 0.956 106 T CA -0.092 62.125 62.100 0.195 0.000 1.123 106 T CB 0.643 69.649 68.868 0.230 0.000 0.902 106 T HN 0.221 nan 8.240 nan 0.000 0.528 107 V N 5.442 125.370 119.914 0.024 0.000 2.623 107 V HA 0.529 4.673 4.120 0.040 0.000 0.304 107 V C -0.431 175.527 176.094 -0.227 0.000 1.054 107 V CA -0.772 61.317 62.300 -0.352 0.000 0.882 107 V CB 1.518 32.965 31.823 -0.626 0.000 1.002 107 V HN 0.969 nan 8.190 nan 0.000 0.424 108 F N 1.539 121.118 119.950 -0.618 0.000 3.051 108 F HA 0.548 5.099 4.527 0.039 0.000 0.341 108 F C -0.081 175.151 175.800 -0.947 0.000 1.227 108 F CA -0.533 56.849 58.000 -1.030 0.000 1.030 108 F CB -0.012 38.596 39.000 -0.653 0.000 1.381 108 F HN 0.382 nan 8.300 nan 0.000 0.507 109 Q N 2.027 121.268 119.800 -0.931 0.000 2.337 109 Q HA 0.334 4.698 4.340 0.040 0.000 0.270 109 Q C 0.609 176.658 176.000 0.082 0.000 1.043 109 Q CA -0.816 54.723 55.803 -0.440 0.000 0.794 109 Q CB 2.671 31.117 28.738 -0.485 0.000 1.281 109 Q HN 0.391 nan 8.270 nan 0.000 0.446 110 K N 0.760 121.274 120.400 0.191 0.000 2.147 110 K HA -0.187 4.157 4.320 0.040 0.000 0.205 110 K C 0.684 177.351 176.600 0.111 0.000 1.049 110 K CA 1.637 58.046 56.287 0.204 0.000 0.936 110 K CB 0.164 32.734 32.500 0.118 0.000 0.722 110 K HN 0.415 nan 8.250 nan 0.000 0.446 111 E N 0.611 120.852 120.200 0.068 0.000 2.110 111 E HA -0.160 4.214 4.350 0.040 0.000 0.193 111 E C 1.572 178.217 176.600 0.075 0.000 0.988 111 E CA 1.456 57.881 56.400 0.042 0.000 0.804 111 E CB -0.315 29.393 29.700 0.012 0.000 0.745 111 E HN 0.504 nan 8.360 nan 0.000 0.458 112 W N 0.485 121.727 121.300 -0.095 0.000 2.358 112 W HA -0.217 4.466 4.660 0.039 0.000 0.303 112 W C 1.872 178.367 176.519 -0.039 0.000 1.208 112 W CA 1.340 58.636 57.345 -0.082 0.000 1.274 112 W CB -0.067 29.303 29.460 -0.150 0.000 1.138 112 W HN -0.128 nan 8.180 nan 0.000 0.515 113 V N 0.937 121.088 119.914 0.395 0.000 2.261 113 V HA -0.343 3.801 4.120 0.040 0.000 0.246 113 V C 2.069 178.194 176.094 0.053 0.000 1.047 113 V CA 2.310 64.745 62.300 0.226 0.000 1.015 113 V CB -1.163 30.692 31.823 0.053 0.000 0.642 113 V HN 0.092 nan 8.190 nan 0.000 0.446 114 D N -0.029 120.386 120.400 0.025 0.000 2.192 114 D HA -0.213 4.451 4.640 0.040 0.000 0.189 114 D C 2.243 178.524 176.300 -0.032 0.000 1.007 114 D CA 1.684 55.680 54.000 -0.006 0.000 0.859 114 D CB -0.237 40.557 40.800 -0.009 0.000 0.936 114 D HN 0.422 nan 8.370 nan 0.000 0.447 115 E N 0.311 120.454 120.200 -0.094 0.000 2.072 115 E HA -0.043 4.331 4.350 0.040 0.000 0.190 115 E C 2.165 178.654 176.600 -0.186 0.000 0.982 115 E CA 0.837 57.144 56.400 -0.156 0.000 0.803 115 E CB -0.446 29.111 29.700 -0.238 0.000 0.755 115 E HN 0.240 nan 8.360 nan 0.000 0.453 116 A N 1.520 124.162 122.820 -0.297 0.000 1.892 116 A HA -0.211 4.133 4.320 0.040 0.000 0.218 116 A C 2.366 180.027 177.584 0.128 0.000 1.188 116 A CA 1.571 53.490 52.037 -0.197 0.000 0.631 116 A CB -0.869 17.986 19.000 -0.241 0.000 0.822 116 A HN 0.221 nan 8.150 nan 0.000 0.447 117 I N -0.625 120.076 120.570 0.218 0.000 2.194 117 I HA -0.326 3.868 4.170 0.040 0.000 0.246 117 I C 2.499 178.706 176.117 0.149 0.000 1.093 117 I CA 1.880 63.352 61.300 0.286 0.000 1.355 117 I CB -0.320 37.792 38.000 0.185 0.000 1.046 117 I HN 0.308 nan 8.210 nan 0.000 0.413 118 K N 0.484 120.920 120.400 0.059 0.000 2.097 118 K HA -0.077 4.267 4.320 0.040 0.000 0.206 118 K C 1.913 178.514 176.600 0.002 0.000 1.049 118 K CA 1.187 57.486 56.287 0.020 0.000 0.933 118 K CB -0.019 32.471 32.500 -0.016 0.000 0.717 118 K HN 0.351 nan 8.250 nan 0.000 0.442 119 L N -0.964 120.251 121.223 -0.013 0.000 2.554 119 L HA 0.087 4.451 4.340 0.040 0.000 0.225 119 L C 0.577 177.437 176.870 -0.017 0.000 1.104 119 L CA -0.579 54.238 54.840 -0.038 0.000 0.866 119 L CB -0.048 41.964 42.059 -0.080 0.000 1.047 119 L HN 0.236 nan 8.230 nan 0.000 0.468 120 W N 3.662 124.810 121.300 -0.254 0.000 2.295 120 W HA -0.081 4.603 4.660 0.039 0.000 0.335 120 W C 1.180 177.525 176.519 -0.290 0.000 1.351 120 W CA -0.312 56.785 57.345 -0.414 0.000 1.273 120 W CB 0.482 29.387 29.460 -0.925 0.000 1.214 120 W HN 0.182 nan 8.180 nan 0.000 0.563 121 D N 2.826 122.815 120.400 -0.685 0.000 2.340 121 D HA 0.100 4.764 4.640 0.040 0.000 0.220 121 D C 1.700 177.397 176.300 -1.005 0.000 1.039 121 D CA 0.612 54.226 54.000 -0.644 0.000 0.866 121 D CB -0.229 40.356 40.800 -0.360 0.000 0.913 121 D HN 0.729 nan 8.370 nan 0.000 0.523 122 G N -0.445 107.044 108.800 -2.185 0.000 2.225 122 G HA2 -0.322 3.662 3.960 0.040 0.000 0.254 122 G HA3 -0.322 3.662 3.960 0.040 0.000 0.254 122 G C 1.189 175.451 174.900 -1.062 0.000 0.988 122 G CA 0.415 44.194 45.100 -2.202 0.000 0.625 122 G HN 0.376 nan 8.290 nan 0.000 0.527 123 S N -0.121 115.184 115.700 -0.658 0.000 2.540 123 S HA 0.503 4.997 4.470 0.040 0.000 0.218 123 S C 0.564 175.158 174.600 -0.010 0.000 0.977 123 S CA 0.890 58.955 58.200 -0.226 0.000 0.918 123 S CB 0.297 63.387 63.200 -0.184 0.000 0.806 123 S HN 1.630 nan 8.310 nan 0.000 0.496 124 S N 1.207 116.992 115.700 0.142 0.000 2.649 124 S HA 0.405 4.899 4.470 0.040 0.000 0.274 124 S C -0.500 174.412 174.600 0.520 0.000 1.176 124 S CA -0.888 57.475 58.200 0.272 0.000 0.988 124 S CB 1.071 64.379 63.200 0.180 0.000 1.071 124 S HN 0.175 nan 8.310 nan 0.000 0.478 125 T N 1.285 116.072 114.554 0.387 0.000 2.897 125 T HA 0.590 4.964 4.350 0.040 0.000 0.294 125 T C -0.044 174.838 174.700 0.303 0.000 1.004 125 T CA -0.646 61.666 62.100 0.354 0.000 1.106 125 T CB 0.789 69.802 68.868 0.242 0.000 0.949 125 T HN 0.814 nan 8.240 nan 0.000 0.520 126 M N 2.094 121.889 119.600 0.324 0.000 2.383 126 M HA 0.446 4.950 4.480 0.040 0.000 0.325 126 M C -0.826 175.642 176.300 0.281 0.000 1.092 126 M CA -0.844 54.637 55.300 0.302 0.000 0.961 126 M CB 1.706 34.529 32.600 0.372 0.000 1.672 126 M HN 0.677 nan 8.290 nan 0.000 0.438 127 K N 3.419 123.962 120.400 0.239 0.000 2.144 127 K HA 0.454 4.798 4.320 0.040 0.000 0.270 127 K C -1.433 175.356 176.600 0.315 0.000 1.005 127 K CA -0.189 56.223 56.287 0.208 0.000 0.932 127 K CB 1.097 33.680 32.500 0.139 0.000 1.021 127 K HN 0.536 nan 8.250 nan 0.000 0.462 128 Y N -1.879 118.522 120.300 0.168 0.000 2.588 128 Y HA 0.444 5.018 4.550 0.039 0.000 0.343 128 Y C -0.920 175.171 175.900 0.317 0.000 1.065 128 Y CA -1.140 57.083 58.100 0.205 0.000 1.038 128 Y CB 1.141 39.645 38.460 0.074 0.000 1.297 128 Y HN 0.496 nan 8.280 nan 0.000 0.467 129 H N 2.746 121.968 119.070 0.254 0.000 2.492 129 H HA 0.525 5.106 4.556 0.041 0.000 0.345 129 H C -0.756 174.770 175.328 0.330 0.000 1.136 129 H CA -0.985 55.227 56.048 0.272 0.000 1.202 129 H CB 2.442 32.471 29.762 0.445 0.000 1.524 129 H HN 0.599 nan 8.280 nan 0.000 0.506 130 I N 2.752 123.503 120.570 0.302 0.000 2.416 130 I HA -0.047 4.147 4.170 0.040 0.000 0.288 130 I C 0.666 176.596 176.117 -0.312 0.000 1.051 130 I CA -0.176 61.146 61.300 0.036 0.000 1.375 130 I CB 0.312 38.291 38.000 -0.035 0.000 1.407 130 I HN 0.422 nan 8.210 nan 0.000 0.516 131 N N 7.007 125.364 118.700 -0.571 0.000 2.426 131 N HA 0.261 5.025 4.740 0.040 0.000 0.257 131 N C -1.252 173.791 175.510 -0.778 0.000 1.002 131 N CA -0.274 52.155 53.050 -1.036 0.000 0.942 131 N CB 0.645 38.522 38.487 -1.017 0.000 1.112 131 N HN 0.208 nan 8.380 nan 0.000 0.499 132 F N 1.405 121.101 119.950 -0.423 0.000 2.411 132 F HA 0.167 4.718 4.527 0.040 0.000 0.350 132 F C 0.928 176.553 175.800 -0.291 0.000 1.114 132 F CA -0.770 57.099 58.000 -0.220 0.000 1.135 132 F CB 0.841 39.844 39.000 0.006 0.000 1.120 132 F HN 0.356 nan 8.300 nan 0.000 0.495 133 D N 1.680 122.058 120.400 -0.037 0.000 2.380 133 D HA 0.098 4.762 4.640 0.040 0.000 0.230 133 D C 0.530 176.828 176.300 -0.004 0.000 1.154 133 D CA -0.069 53.884 54.000 -0.078 0.000 0.859 133 D CB 0.879 41.629 40.800 -0.084 0.000 1.045 133 D HN 0.474 nan 8.370 nan 0.000 0.495 134 S N 1.909 117.570 115.700 -0.064 0.000 2.557 134 S HA 0.398 4.892 4.470 0.040 0.000 0.223 134 S C 1.290 175.849 174.600 -0.068 0.000 0.969 134 S CA 0.098 58.255 58.200 -0.072 0.000 0.927 134 S CB 0.599 63.719 63.200 -0.134 0.000 0.806 134 S HN 0.636 nan 8.310 nan 0.000 0.489 135 G N 0.828 109.627 108.800 -0.001 0.000 3.288 135 G HA2 -0.126 3.858 3.960 0.040 0.000 0.219 135 G HA3 -0.126 3.858 3.960 0.040 0.000 0.219 135 G C 0.473 175.513 174.900 0.233 0.000 0.944 135 G CA 0.140 45.303 45.100 0.104 0.000 0.854 135 G HN 0.289 nan 8.290 nan 0.000 0.632 136 M N 1.434 121.108 119.600 0.124 0.000 2.319 136 M HA 0.375 4.879 4.480 0.040 0.000 0.265 136 M C 2.000 178.342 176.300 0.072 0.000 1.068 136 M CA 2.236 57.605 55.300 0.116 0.000 1.118 136 M CB -0.260 32.401 32.600 0.102 0.000 1.395 136 M HN 1.358 nan 8.290 nan 0.000 0.435 137 G N 0.421 109.249 108.800 0.046 0.000 2.155 137 G HA2 -0.370 3.614 3.960 0.040 0.000 0.257 137 G HA3 -0.370 3.614 3.960 0.040 0.000 0.257 137 G C 0.926 175.824 174.900 -0.003 0.000 0.983 137 G CA 0.929 46.047 45.100 0.029 0.000 0.676 137 G HN 0.572 nan 8.290 nan 0.000 0.528 138 R N -0.109 120.372 120.500 -0.033 0.000 1.921 138 R HA 0.655 5.019 4.340 0.040 0.000 0.190 138 R C 1.550 177.785 176.300 -0.109 0.000 1.595 138 R CA 0.854 56.923 56.100 -0.051 0.000 1.236 138 R CB 0.088 30.360 30.300 -0.045 0.000 1.010 138 R HN 0.783 nan 8.270 nan 0.000 0.482 139 I N -2.720 117.712 120.570 -0.231 0.000 3.206 139 I HA 0.798 4.992 4.170 0.040 0.000 0.313 139 I C -0.442 175.250 176.117 -0.709 0.000 1.103 139 I CA -0.708 60.294 61.300 -0.495 0.000 0.985 139 I CB 2.236 39.841 38.000 -0.660 0.000 1.240 139 I HN 0.560 nan 8.210 nan 0.000 0.464 140 G N 1.534 109.553 108.800 -1.301 0.000 2.515 140 G HA2 0.036 4.020 3.960 0.040 0.000 0.686 140 G HA3 0.036 4.020 3.960 0.040 0.000 0.686 140 G C -1.183 173.527 174.900 -0.317 0.000 1.274 140 G CA -0.899 43.663 45.100 -0.897 0.000 0.874 140 G HN 0.791 nan 8.290 nan 0.000 0.631 141 I N 0.558 120.997 120.570 -0.218 0.000 2.474 141 I HA 0.366 4.560 4.170 0.040 0.000 0.287 141 I C 1.607 177.833 176.117 0.181 0.000 1.048 141 I CA -0.257 61.039 61.300 -0.007 0.000 1.383 141 I CB 1.383 39.308 38.000 -0.125 0.000 1.412 141 I HN 0.700 nan 8.210 nan 0.000 0.531 142 R N 2.533 123.156 120.500 0.206 0.000 2.194 142 R HA 0.176 4.540 4.340 0.040 0.000 0.194 142 R C -0.092 176.431 176.300 0.371 0.000 0.985 142 R CA 0.059 56.306 56.100 0.245 0.000 1.104 142 R CB 0.398 30.782 30.300 0.141 0.000 1.092 142 R HN 0.511 nan 8.270 nan 0.000 0.555 143 E N 0.644 121.004 120.200 0.266 0.000 2.222 143 E HA 0.158 4.532 4.350 0.040 0.000 0.267 143 E C 0.098 176.637 176.600 -0.102 0.000 0.963 143 E CA -0.341 56.130 56.400 0.118 0.000 0.837 143 E CB 1.777 31.491 29.700 0.023 0.000 1.183 143 E HN 0.011 nan 8.360 nan 0.000 0.403 144 R N 1.687 121.729 120.500 -0.763 0.000 2.073 144 R HA -0.190 4.174 4.340 0.040 0.000 0.234 144 R C 2.181 178.321 176.300 -0.267 0.000 1.134 144 R CA 2.323 57.803 56.100 -1.033 0.000 0.952 144 R CB -0.233 29.117 30.300 -1.583 0.000 0.850 144 R HN 0.454 nan 8.270 nan 0.000 0.433 145 K N 1.464 121.741 120.400 -0.205 0.000 2.063 145 K HA -0.212 4.132 4.320 0.040 0.000 0.208 145 K C 1.812 178.383 176.600 -0.048 0.000 1.048 145 K CA 1.833 58.057 56.287 -0.105 0.000 0.928 145 K CB -0.951 31.497 32.500 -0.086 0.000 0.713 145 K HN 0.636 nan 8.250 nan 0.000 0.442 146 E N -0.097 120.097 120.200 -0.009 0.000 2.038 146 E HA -0.205 4.169 4.350 0.040 0.000 0.195 146 E C 2.137 178.803 176.600 0.110 0.000 1.000 146 E CA 1.544 57.971 56.400 0.046 0.000 0.803 146 E CB -0.158 29.580 29.700 0.064 0.000 0.750 146 E HN 0.377 nan 8.360 nan 0.000 0.448 147 L N 1.645 122.980 121.223 0.187 0.000 2.012 147 L HA -0.200 4.164 4.340 0.040 0.000 0.210 147 L C 2.355 179.350 176.870 0.208 0.000 1.073 147 L CA 2.042 57.081 54.840 0.331 0.000 0.748 147 L CB -0.537 41.874 42.059 0.588 0.000 0.891 147 L HN 0.033 nan 8.230 nan 0.000 0.431 148 K N -0.785 119.606 120.400 -0.015 0.000 2.020 148 K HA -0.196 4.148 4.320 0.040 0.000 0.212 148 K C 1.949 178.420 176.600 -0.216 0.000 1.050 148 K CA 1.696 57.743 56.287 -0.400 0.000 0.929 148 K CB -0.789 31.375 32.500 -0.558 0.000 0.714 148 K HN 0.572 nan 8.250 nan 0.000 0.443 149 G N 0.322 109.066 108.800 -0.094 0.000 2.432 149 G HA2 -0.264 3.720 3.960 0.040 0.000 0.219 149 G HA3 -0.264 3.720 3.960 0.040 0.000 0.219 149 G C 1.291 176.199 174.900 0.012 0.000 1.135 149 G CA 0.545 45.615 45.100 -0.051 0.000 0.767 149 G HN 0.368 nan 8.290 nan 0.000 0.550 150 F N 1.433 121.338 119.950 -0.076 0.000 2.075 150 F HA 0.010 4.561 4.527 0.040 0.000 0.297 150 F C 2.437 178.191 175.800 -0.076 0.000 1.113 150 F CA 1.177 59.135 58.000 -0.069 0.000 1.218 150 F CB -0.419 38.553 39.000 -0.047 0.000 0.984 150 F HN 0.053 nan 8.300 nan 0.000 0.472 151 L N 0.644 121.741 121.223 -0.210 0.000 2.042 151 L HA -0.260 4.104 4.340 0.040 0.000 0.210 151 L C 2.886 179.605 176.870 -0.252 0.000 1.076 151 L CA 2.061 56.736 54.840 -0.274 0.000 0.749 151 L CB -1.581 40.419 42.059 -0.098 0.000 0.893 151 L HN 0.248 nan 8.230 nan 0.000 0.432 152 K N 0.142 120.422 120.400 -0.200 0.000 2.063 152 K HA -0.176 4.168 4.320 0.040 0.000 0.208 152 K C 2.276 178.774 176.600 -0.170 0.000 1.048 152 K CA 2.059 58.246 56.287 -0.166 0.000 0.928 152 K CB -1.624 30.791 32.500 -0.140 0.000 0.713 152 K HN 0.557 nan 8.250 nan 0.000 0.442 153 S N 0.631 116.220 115.700 -0.184 0.000 2.428 153 S HA 0.172 4.666 4.470 0.040 0.000 0.230 153 S C 2.174 176.625 174.600 -0.249 0.000 1.014 153 S CA 1.139 59.236 58.200 -0.172 0.000 0.957 153 S CB -0.291 62.841 63.200 -0.113 0.000 0.784 153 S HN 0.386 nan 8.310 nan 0.000 0.499 154 L N 0.793 121.790 121.223 -0.376 0.000 2.265 154 L HA -0.140 4.224 4.340 0.040 0.000 0.215 154 L C 2.327 179.021 176.870 -0.294 0.000 1.117 154 L CA 0.887 55.477 54.840 -0.418 0.000 0.782 154 L CB -0.319 41.419 42.059 -0.535 0.000 0.914 154 L HN 0.458 nan 8.230 nan 0.000 0.441 155 E N -0.168 119.901 120.200 -0.218 0.000 2.209 155 E HA -0.171 4.203 4.350 0.040 0.000 0.196 155 E C 2.018 178.528 176.600 -0.150 0.000 0.993 155 E CA 0.924 57.229 56.400 -0.159 0.000 0.819 155 E CB -0.195 29.435 29.700 -0.117 0.000 0.745 155 E HN 0.548 nan 8.360 nan 0.000 0.477 156 G N 0.176 108.881 108.800 -0.159 0.000 2.920 156 G HA2 0.145 4.129 3.960 0.040 0.000 0.208 156 G HA3 0.145 4.129 3.960 0.040 0.000 0.208 156 G C 0.531 175.324 174.900 -0.179 0.000 1.159 156 G CA 0.320 45.348 45.100 -0.120 0.000 0.784 156 G HN 0.202 nan 8.290 nan 0.000 0.535 157 A N 1.094 123.702 122.820 -0.353 0.000 3.258 157 A HA 0.620 4.964 4.320 0.040 0.000 0.318 157 A C -1.268 175.824 177.584 -0.820 0.000 0.990 157 A CA -0.919 50.654 52.037 -0.774 0.000 0.885 157 A CB 1.027 19.481 19.000 -0.910 0.000 1.090 157 A HN 0.071 nan 8.150 nan 0.000 0.479 158 P HA -0.112 nan 4.420 nan 0.000 0.234 158 P C 0.964 178.087 177.300 -0.296 0.000 1.167 158 P CA 0.665 63.589 63.100 -0.293 0.000 0.763 158 P CB -0.324 31.302 31.700 -0.123 0.000 0.835 159 F N -1.383 118.331 119.950 -0.393 0.000 2.748 159 F HA 0.219 4.770 4.527 0.040 0.000 0.299 159 F C 0.750 176.439 175.800 -0.185 0.000 1.154 159 F CA -0.411 57.342 58.000 -0.412 0.000 1.446 159 F CB -1.073 37.230 39.000 -1.161 0.000 1.112 159 F HN -0.305 nan 8.300 nan 0.000 0.584 160 L N 2.127 123.030 121.223 -0.533 0.000 2.276 160 L HA 0.387 4.751 4.340 0.040 0.000 0.286 160 L C -0.274 176.674 176.870 0.130 0.000 1.061 160 L CA -0.283 54.477 54.840 -0.134 0.000 0.807 160 L CB 1.435 43.270 42.059 -0.373 0.000 1.177 160 L HN 0.162 nan 8.230 nan 0.000 0.429 161 E N 3.452 123.823 120.200 0.286 0.000 2.218 161 E HA 0.261 4.635 4.350 0.040 0.000 0.263 161 E C -1.191 175.303 176.600 -0.176 0.000 0.879 161 E CA -1.043 55.423 56.400 0.110 0.000 0.762 161 E CB 2.011 31.744 29.700 0.056 0.000 1.166 161 E HN 0.376 nan 8.360 nan 0.000 0.415 162 L N 4.284 125.257 121.223 -0.418 0.000 2.513 162 L HA 0.079 4.443 4.340 0.040 0.000 0.272 162 L C 0.728 177.334 176.870 -0.440 0.000 1.187 162 L CA 1.108 55.437 54.840 -0.852 0.000 0.895 162 L CB 0.746 42.531 42.059 -0.455 0.000 1.147 162 L HN 0.808 nan 8.230 nan 0.000 0.483 163 E N 2.768 122.681 120.200 -0.479 0.000 2.399 163 E HA 0.322 4.696 4.350 0.040 0.000 0.205 163 E C 0.317 176.665 176.600 -0.420 0.000 0.906 163 E CA 0.448 56.644 56.400 -0.340 0.000 0.998 163 E CB 0.577 30.159 29.700 -0.195 0.000 1.002 163 E HN 0.844 nan 8.360 nan 0.000 0.501 164 G N -0.275 108.142 108.800 -0.639 0.000 2.495 164 G HA2 0.435 4.419 3.960 0.040 0.000 0.294 164 G HA3 0.435 4.419 3.960 0.040 0.000 0.294 164 G C -1.778 173.142 174.900 0.034 0.000 1.397 164 G CA -0.509 44.487 45.100 -0.172 0.000 0.790 164 G HN -0.006 nan 8.290 nan 0.000 0.486 165 V N 0.633 120.690 119.914 0.239 0.000 2.760 165 V HA 0.792 4.936 4.120 0.040 0.000 0.309 165 V C -1.038 175.143 176.094 0.145 0.000 1.077 165 V CA -0.678 61.757 62.300 0.224 0.000 0.910 165 V CB 1.363 33.329 31.823 0.237 0.000 1.008 165 V HN 1.218 nan 8.190 nan 0.000 0.424 166 Y N 1.439 121.662 120.300 -0.128 0.000 2.597 166 Y HA 0.885 5.459 4.550 0.041 0.000 0.340 166 Y C -0.600 175.031 175.900 -0.448 0.000 1.097 166 Y CA -0.760 57.036 58.100 -0.507 0.000 1.037 166 Y CB 2.018 39.844 38.460 -1.057 0.000 1.305 166 Y HN 0.543 nan 8.280 nan 0.000 0.463 167 T N 0.093 114.195 114.554 -0.753 0.000 2.831 167 T HA 0.540 4.914 4.350 0.040 0.000 0.287 167 T C -2.235 172.177 174.700 -0.479 0.000 1.070 167 T CA -0.487 61.156 62.100 -0.763 0.000 1.010 167 T CB 1.228 69.392 68.868 -1.173 0.000 1.264 167 T HN 0.935 nan 8.240 nan 0.000 0.532 168 H N -0.092 118.627 119.070 -0.585 0.000 2.865 168 H HA 0.578 5.159 4.556 0.040 0.000 0.362 168 H C -1.665 173.424 175.328 -0.398 0.000 1.114 168 H CA -0.710 55.096 56.048 -0.403 0.000 1.208 168 H CB 0.617 30.309 29.762 -0.117 0.000 1.727 168 H HN 0.389 nan 8.280 nan 0.000 0.534 169 F N 2.926 122.652 119.950 -0.374 0.000 2.404 169 F HA 0.437 4.988 4.527 0.040 0.000 0.345 169 F C 1.299 177.010 175.800 -0.149 0.000 1.110 169 F CA 0.037 57.967 58.000 -0.116 0.000 1.130 169 F CB 1.605 40.689 39.000 0.141 0.000 1.129 169 F HN 0.764 nan 8.300 nan 0.000 0.500 170 A N 1.351 124.328 122.820 0.261 0.000 2.132 170 A HA 0.046 4.390 4.320 0.040 0.000 0.213 170 A C 1.426 179.102 177.584 0.154 0.000 1.154 170 A CA 1.326 53.467 52.037 0.173 0.000 0.753 170 A CB -0.598 18.507 19.000 0.175 0.000 0.826 170 A HN 0.773 nan 8.150 nan 0.000 0.469 171 T N -5.114 109.597 114.554 0.263 0.000 3.275 171 T HA 0.507 4.881 4.350 0.040 0.000 0.298 171 T C 1.120 175.938 174.700 0.196 0.000 0.988 171 T CA 0.611 62.828 62.100 0.195 0.000 0.936 171 T CB 0.184 69.174 68.868 0.204 0.000 1.159 171 T HN 0.392 nan 8.240 nan 0.000 0.519 172 A N 2.494 125.441 122.820 0.212 0.000 2.225 172 A HA 0.011 4.355 4.320 0.040 0.000 0.215 172 A C 1.852 179.467 177.584 0.051 0.000 1.164 172 A CA 1.283 53.403 52.037 0.137 0.000 0.710 172 A CB -0.483 18.614 19.000 0.161 0.000 0.780 172 A HN 0.701 nan 8.150 nan 0.000 0.473 173 D N -0.476 119.969 120.400 0.074 0.000 2.368 173 D HA 0.069 4.733 4.640 0.040 0.000 0.218 173 D C -0.040 176.294 176.300 0.056 0.000 1.112 173 D CA -0.053 53.978 54.000 0.053 0.000 0.834 173 D CB -0.228 40.622 40.800 0.083 0.000 0.953 173 D HN 0.496 nan 8.370 nan 0.000 0.505 174 E N 0.058 120.300 120.200 0.069 0.000 2.191 174 E HA 0.246 4.620 4.350 0.040 0.000 0.278 174 E C 0.848 177.493 176.600 0.074 0.000 0.972 174 E CA -0.734 55.708 56.400 0.070 0.000 0.804 174 E CB 2.905 32.647 29.700 0.070 0.000 1.110 174 E HN -0.221 nan 8.360 nan 0.000 0.394 175 V N 1.580 121.539 119.914 0.075 0.000 2.295 175 V HA -0.178 3.966 4.120 0.040 0.000 0.246 175 V C 1.106 177.224 176.094 0.040 0.000 1.049 175 V CA 1.500 63.837 62.300 0.062 0.000 1.024 175 V CB -0.266 31.610 31.823 0.088 0.000 0.648 175 V HN 0.686 nan 8.190 nan 0.000 0.447 176 E N 0.840 121.068 120.200 0.047 0.000 2.414 176 E HA -0.016 4.358 4.350 0.040 0.000 0.263 176 E C 0.914 177.556 176.600 0.069 0.000 1.000 176 E CA 0.714 57.141 56.400 0.045 0.000 0.914 176 E CB 1.263 30.992 29.700 0.047 0.000 0.948 176 E HN 0.559 nan 8.360 nan 0.000 0.444 177 T N -0.388 114.199 114.554 0.054 0.000 3.092 177 T HA 0.112 4.486 4.350 0.040 0.000 0.258 177 T C 1.458 176.225 174.700 0.111 0.000 1.031 177 T CA -0.046 62.095 62.100 0.068 0.000 0.925 177 T CB 0.313 69.164 68.868 -0.029 0.000 1.036 177 T HN 0.176 nan 8.240 nan 0.000 0.544 178 S N 1.099 116.859 115.700 0.101 0.000 2.359 178 S HA -0.127 4.367 4.470 0.040 0.000 0.223 178 S C 1.430 176.103 174.600 0.121 0.000 1.039 178 S CA 1.421 59.676 58.200 0.092 0.000 1.042 178 S CB -0.647 62.608 63.200 0.091 0.000 0.915 178 S HN 0.647 nan 8.310 nan 0.000 0.439 179 Y N 0.985 121.325 120.300 0.066 0.000 2.181 179 Y HA -0.144 4.430 4.550 0.040 0.000 0.288 179 Y C 2.077 178.035 175.900 0.096 0.000 1.146 179 Y CA 1.450 59.595 58.100 0.075 0.000 1.164 179 Y CB -0.500 38.011 38.460 0.085 0.000 0.982 179 Y HN 0.299 nan 8.280 nan 0.000 0.515 180 F N 0.885 120.883 119.950 0.080 0.000 2.134 180 F HA -0.227 4.324 4.527 0.040 0.000 0.299 180 F C 1.979 177.696 175.800 -0.137 0.000 1.097 180 F CA 2.122 60.086 58.000 -0.060 0.000 1.264 180 F CB -0.468 38.392 39.000 -0.232 0.000 1.001 180 F HN 0.004 nan 8.300 nan 0.000 0.479 181 D N 0.829 121.134 120.400 -0.158 0.000 2.117 181 D HA -0.156 4.508 4.640 0.040 0.000 0.197 181 D C 2.470 178.655 176.300 -0.191 0.000 0.987 181 D CA 2.057 55.921 54.000 -0.227 0.000 0.829 181 D CB -0.532 40.219 40.800 -0.082 0.000 0.961 181 D HN 0.459 nan 8.370 nan 0.000 0.460 182 K N 1.302 121.589 120.400 -0.188 0.000 2.026 182 K HA -0.175 4.169 4.320 0.040 0.000 0.208 182 K C 2.090 178.545 176.600 -0.240 0.000 1.048 182 K CA 1.368 57.527 56.287 -0.214 0.000 0.929 182 K CB -1.120 31.205 32.500 -0.292 0.000 0.713 182 K HN 0.278 nan 8.250 nan 0.000 0.439 183 Q N -1.509 118.116 119.800 -0.291 0.000 2.045 183 Q HA -0.210 4.154 4.340 0.040 0.000 0.206 183 Q C 2.179 178.138 176.000 -0.069 0.000 0.991 183 Q CA 2.058 57.767 55.803 -0.157 0.000 0.851 183 Q CB -0.438 28.319 28.738 0.032 0.000 0.911 183 Q HN 0.765 nan 8.270 nan 0.000 0.418 184 Y N 2.145 122.298 120.300 -0.244 0.000 2.128 184 Y HA -0.273 4.301 4.550 0.040 0.000 0.284 184 Y C 1.908 177.751 175.900 -0.095 0.000 1.154 184 Y CA 1.775 59.783 58.100 -0.154 0.000 1.149 184 Y CB -0.178 38.029 38.460 -0.422 0.000 0.976 184 Y HN 0.147 nan 8.280 nan 0.000 0.505 185 N N -0.695 117.982 118.700 -0.038 0.000 2.166 185 N HA -0.148 4.616 4.740 0.040 0.000 0.186 185 N C 1.761 177.133 175.510 -0.229 0.000 1.019 185 N CA 1.915 54.897 53.050 -0.113 0.000 0.856 185 N CB -0.793 37.657 38.487 -0.062 0.000 0.993 185 N HN 0.389 nan 8.380 nan 0.000 0.426 186 T N 1.001 115.430 114.554 -0.210 0.000 2.708 186 T HA -0.096 4.278 4.350 0.040 0.000 0.266 186 T C 1.628 176.111 174.700 -0.362 0.000 1.037 186 T CA 0.634 62.581 62.100 -0.255 0.000 1.146 186 T CB -0.452 68.309 68.868 -0.178 0.000 0.865 186 T HN 0.148 nan 8.240 nan 0.000 0.435 187 F N 1.858 121.528 119.950 -0.467 0.000 2.161 187 F HA -0.031 4.520 4.527 0.041 0.000 0.300 187 F C 1.877 177.292 175.800 -0.643 0.000 1.089 187 F CA 0.870 58.533 58.000 -0.561 0.000 1.282 187 F CB -0.622 38.089 39.000 -0.483 0.000 1.010 187 F HN 0.074 nan 8.300 nan 0.000 0.485 188 L N -0.217 120.617 121.223 -0.649 0.000 2.083 188 L HA -0.213 4.151 4.340 0.040 0.000 0.209 188 L C 2.476 178.936 176.870 -0.684 0.000 1.083 188 L CA 1.855 56.300 54.840 -0.658 0.000 0.752 188 L CB -0.810 40.976 42.059 -0.456 0.000 0.899 188 L HN 0.187 nan 8.230 nan 0.000 0.433 189 E N 0.032 119.816 120.200 -0.694 0.000 2.077 189 E HA -0.256 4.118 4.350 0.040 0.000 0.193 189 E C 2.219 177.940 176.600 -1.465 0.000 0.989 189 E CA 1.170 57.055 56.400 -0.859 0.000 0.800 189 E CB 0.083 29.357 29.700 -0.710 0.000 0.746 189 E HN 0.500 nan 8.360 nan 0.000 0.452 190 Q N 0.106 118.985 119.800 -1.535 0.000 2.084 190 Q HA -0.140 4.224 4.340 0.040 0.000 0.202 190 Q C 2.379 177.609 176.000 -1.284 0.000 0.978 190 Q CA 1.246 56.017 55.803 -1.719 0.000 0.844 190 Q CB -0.054 27.670 28.738 -1.690 0.000 0.898 190 Q HN 0.361 nan 8.270 nan 0.000 0.426 191 L N 0.009 120.522 121.223 -1.184 0.000 2.141 191 L HA -0.172 4.192 4.340 0.040 0.000 0.209 191 L C 2.591 179.157 176.870 -0.507 0.000 1.094 191 L CA 0.840 55.202 54.840 -0.796 0.000 0.763 191 L CB -0.421 41.142 42.059 -0.828 0.000 0.908 191 L HN 0.225 nan 8.230 nan 0.000 0.437 192 S N -0.687 114.681 115.700 -0.553 0.000 2.368 192 S HA -0.177 4.317 4.470 0.040 0.000 0.225 192 S C 1.806 176.248 174.600 -0.264 0.000 1.030 192 S CA 1.007 58.989 58.200 -0.363 0.000 0.999 192 S CB -0.229 62.757 63.200 -0.358 0.000 0.844 192 S HN 0.407 nan 8.310 nan 0.000 0.459 193 W N 1.285 122.347 121.300 -0.397 0.000 2.335 193 W HA -0.031 4.653 4.660 0.040 0.000 0.311 193 W C 2.215 178.396 176.519 -0.564 0.000 1.213 193 W CA 0.329 57.346 57.345 -0.547 0.000 1.274 193 W CB -1.660 27.584 29.460 -0.359 0.000 1.148 193 W HN 0.367 nan 8.180 nan 0.000 0.498 194 L N 1.589 122.792 121.223 -0.033 0.000 2.042 194 L HA -0.187 4.177 4.340 0.040 0.000 0.210 194 L C 2.644 179.528 176.870 0.023 0.000 1.076 194 L CA 3.462 58.364 54.840 0.104 0.000 0.749 194 L CB -1.253 40.893 42.059 0.145 0.000 0.893 194 L HN 0.007 nan 8.230 nan 0.000 0.432 195 K N -0.424 119.932 120.400 -0.073 0.000 2.097 195 K HA -0.187 4.157 4.320 0.040 0.000 0.205 195 K C 2.086 178.650 176.600 -0.060 0.000 1.050 195 K CA 1.531 57.786 56.287 -0.053 0.000 0.938 195 K CB -0.995 31.457 32.500 -0.080 0.000 0.718 195 K HN 0.666 nan 8.250 nan 0.000 0.442 196 E N -0.888 119.215 120.200 -0.161 0.000 2.118 196 E HA -0.135 4.239 4.350 0.040 0.000 0.195 196 E C 1.062 177.631 176.600 -0.052 0.000 0.992 196 E CA 1.243 57.533 56.400 -0.183 0.000 0.804 196 E CB -0.150 29.338 29.700 -0.352 0.000 0.741 196 E HN 0.588 nan 8.360 nan 0.000 0.458 197 F N -0.091 119.899 119.950 0.068 0.000 2.804 197 F HA 0.285 4.835 4.527 0.040 0.000 0.303 197 F C 1.576 177.402 175.800 0.043 0.000 1.154 197 F CA 0.656 58.689 58.000 0.055 0.000 1.401 197 F CB 0.073 39.120 39.000 0.078 0.000 1.106 197 F HN 0.186 nan 8.300 nan 0.000 0.568 198 G N 0.295 109.194 108.800 0.165 0.000 2.137 198 G HA2 -0.225 3.759 3.960 0.040 0.000 0.237 198 G HA3 -0.225 3.759 3.960 0.040 0.000 0.237 198 G C -0.173 174.784 174.900 0.096 0.000 1.002 198 G CA 0.115 45.278 45.100 0.104 0.000 0.702 198 G HN 0.183 nan 8.290 nan 0.000 0.515 199 V N 1.135 121.120 119.914 0.117 0.000 2.370 199 V HA 0.454 4.598 4.120 0.040 0.000 0.283 199 V C 0.156 176.296 176.094 0.076 0.000 1.023 199 V CA -0.618 61.745 62.300 0.106 0.000 0.857 199 V CB 1.738 33.654 31.823 0.154 0.000 0.985 199 V HN 0.399 nan 8.190 nan 0.000 0.443 200 D N 7.252 127.687 120.400 0.057 0.000 2.343 200 D HA 0.227 4.891 4.640 0.040 0.000 0.255 200 D C -1.496 174.838 176.300 0.057 0.000 1.187 200 D CA -1.781 52.247 54.000 0.047 0.000 0.875 200 D CB 1.949 42.773 40.800 0.040 0.000 1.136 200 D HN 0.222 nan 8.370 nan 0.000 0.469 201 P HA -0.068 nan 4.420 nan 0.000 0.221 201 P C 0.391 177.749 177.300 0.097 0.000 1.150 201 P CA 0.852 63.999 63.100 0.079 0.000 0.800 201 P CB 0.207 31.940 31.700 0.056 0.000 0.787 202 K N -4.066 116.395 120.400 0.101 0.000 8.070 202 K HA -0.251 4.093 4.320 0.040 0.000 0.487 202 K C 0.167 176.922 176.600 0.258 0.000 0.363 202 K CA 1.717 58.086 56.287 0.137 0.000 1.957 202 K CB -1.573 30.983 32.500 0.093 0.000 0.676 202 K HN 0.247 nan 8.250 nan 0.000 0.908 203 F N 1.014 121.017 119.950 0.088 0.000 2.839 203 F HA 0.439 4.989 4.527 0.039 0.000 0.344 203 F C -1.488 174.467 175.800 0.258 0.000 1.242 203 F CA -0.811 57.286 58.000 0.161 0.000 1.091 203 F CB 1.635 40.709 39.000 0.122 0.000 1.374 203 F HN -0.188 nan 8.300 nan 0.000 0.553 204 V N 5.765 125.629 119.914 -0.083 0.000 2.555 204 V HA 0.600 4.744 4.120 0.040 0.000 0.302 204 V C -1.007 175.068 176.094 -0.031 0.000 1.038 204 V CA -0.637 61.655 62.300 -0.015 0.000 0.887 204 V CB 2.043 33.847 31.823 -0.032 0.000 0.991 204 V HN 0.848 nan 8.190 nan 0.000 0.434 205 H N 0.209 119.231 119.070 -0.081 0.000 2.894 205 H HA 0.724 5.304 4.556 0.040 0.000 0.367 205 H C 0.089 175.375 175.328 -0.069 0.000 1.144 205 H CA -0.127 55.911 56.048 -0.017 0.000 1.180 205 H CB 2.089 31.884 29.762 0.055 0.000 1.758 205 H HN 0.523 nan 8.280 nan 0.000 0.541 206 T N -0.753 113.842 114.554 0.069 0.000 3.051 206 T HA 0.464 4.838 4.350 0.040 0.000 0.254 206 T C 0.774 175.591 174.700 0.195 0.000 0.916 206 T CA 0.285 62.329 62.100 -0.094 0.000 0.894 206 T CB -0.106 68.662 68.868 -0.168 0.000 1.251 206 T HN 0.812 nan 8.240 nan 0.000 0.517 207 A N 2.966 126.027 122.820 0.402 0.000 2.301 207 A HA 0.710 5.054 4.320 0.040 0.000 0.298 207 A C 0.330 178.136 177.584 0.369 0.000 1.185 207 A CA -0.770 51.567 52.037 0.500 0.000 0.830 207 A CB 0.362 19.637 19.000 0.459 0.000 1.112 207 A HN 0.648 nan 8.150 nan 0.000 0.508 208 N N 1.425 120.347 118.700 0.369 0.000 2.514 208 N HA 0.237 5.001 4.740 0.040 0.000 0.299 208 N C 0.914 176.563 175.510 0.232 0.000 1.292 208 N CA 0.006 53.240 53.050 0.306 0.000 0.963 208 N CB -0.404 38.290 38.487 0.345 0.000 1.124 208 N HN 0.283 nan 8.380 nan 0.000 0.580 209 S N -0.576 115.244 115.700 0.200 0.000 2.353 209 S HA -0.157 4.337 4.470 0.040 0.000 0.222 209 S C 1.913 176.547 174.600 0.058 0.000 1.035 209 S CA 1.739 60.010 58.200 0.118 0.000 1.025 209 S CB -0.972 62.288 63.200 0.100 0.000 0.902 209 S HN 0.745 nan 8.310 nan 0.000 0.440 210 A N 1.582 124.441 122.820 0.065 0.000 1.877 210 A HA 0.083 4.427 4.320 0.040 0.000 0.216 210 A C 2.387 179.881 177.584 -0.150 0.000 1.186 210 A CA 1.851 53.860 52.037 -0.047 0.000 0.620 210 A CB -1.203 17.796 19.000 -0.002 0.000 0.822 210 A HN 0.536 nan 8.150 nan 0.000 0.443 211 A N -1.213 121.608 122.820 0.001 0.000 1.902 211 A HA -0.077 4.267 4.320 0.040 0.000 0.217 211 A C 2.299 179.909 177.584 0.043 0.000 1.181 211 A CA 2.281 54.335 52.037 0.029 0.000 0.623 211 A CB -1.256 17.947 19.000 0.339 0.000 0.818 211 A HN 0.429 nan 8.150 nan 0.000 0.443 212 T N 0.392 115.023 114.554 0.129 0.000 2.746 212 T HA -0.053 4.321 4.350 0.040 0.000 0.267 212 T C 1.599 176.400 174.700 0.168 0.000 1.039 212 T CA 1.432 63.646 62.100 0.190 0.000 1.142 212 T CB -0.316 68.677 68.868 0.209 0.000 0.866 212 T HN 0.372 nan 8.240 nan 0.000 0.444 213 L N -0.112 121.100 121.223 -0.017 0.000 2.554 213 L HA 0.164 4.528 4.340 0.040 0.000 0.226 213 L C 2.490 179.236 176.870 -0.207 0.000 1.137 213 L CA 0.701 55.435 54.840 -0.176 0.000 0.863 213 L CB -0.152 41.702 42.059 -0.343 0.000 0.985 213 L HN 0.135 nan 8.230 nan 0.000 0.451 214 R N -1.369 118.934 120.500 -0.329 0.000 2.167 214 R HA 0.202 4.566 4.340 0.040 0.000 0.195 214 R C -0.184 175.884 176.300 -0.386 0.000 1.027 214 R CA 0.088 55.839 56.100 -0.581 0.000 1.114 214 R CB 0.374 29.864 30.300 -1.350 0.000 1.075 214 R HN -0.018 nan 8.270 nan 0.000 0.538 215 F N 1.656 121.577 119.950 -0.048 0.000 2.458 215 F HA 0.380 4.931 4.527 0.040 0.000 0.330 215 F C 0.922 176.715 175.800 -0.012 0.000 1.082 215 F CA -1.153 56.798 58.000 -0.082 0.000 0.995 215 F CB 0.627 39.515 39.000 -0.186 0.000 1.170 215 F HN -0.016 nan 8.300 nan 0.000 0.478 216 Q N 0.318 120.223 119.800 0.175 0.000 2.299 216 Q HA 0.495 4.859 4.340 0.040 0.000 0.246 216 Q C 0.982 176.995 176.000 0.021 0.000 0.935 216 Q CA -0.364 55.473 55.803 0.058 0.000 0.887 216 Q CB 0.349 29.092 28.738 0.007 0.000 1.223 216 Q HN 1.613 nan 8.270 nan 0.000 0.439 217 G N 0.240 109.026 108.800 -0.023 0.000 2.179 217 G HA2 -0.174 3.810 3.960 0.040 0.000 0.257 217 G HA3 -0.174 3.810 3.960 0.040 0.000 0.257 217 G C 0.582 175.438 174.900 -0.072 0.000 1.010 217 G CA 0.697 45.743 45.100 -0.089 0.000 0.736 217 G HN 1.132 nan 8.290 nan 0.000 0.513 218 I N 0.732 121.347 120.570 0.074 0.000 4.035 218 I HA 0.157 4.351 4.170 0.040 0.000 0.321 218 I C 2.575 178.910 176.117 0.364 0.000 1.289 218 I CA 1.737 63.222 61.300 0.308 0.000 1.236 218 I CB -0.018 38.252 38.000 0.449 0.000 1.076 218 I HN 0.303 nan 8.210 nan 0.000 0.418 219 T N -1.821 112.840 114.554 0.179 0.000 2.821 219 T HA -0.062 4.312 4.350 0.040 0.000 0.267 219 T C 1.289 176.178 174.700 0.316 0.000 1.046 219 T CA 0.793 63.031 62.100 0.229 0.000 1.139 219 T CB -0.546 68.398 68.868 0.127 0.000 0.871 219 T HN 0.161 nan 8.240 nan 0.000 0.454 220 F N 1.986 122.024 119.950 0.148 0.000 2.216 220 F HA -0.336 4.215 4.527 0.040 0.000 0.313 220 F C 1.480 177.309 175.800 0.049 0.000 1.030 220 F CA 1.617 59.682 58.000 0.108 0.000 0.956 220 F CB -1.407 37.672 39.000 0.132 0.000 4.025 220 F HN 0.155 nan 8.300 nan 0.000 0.164 221 N N 0.671 119.489 118.700 0.196 0.000 2.392 221 N HA 0.526 5.290 4.740 0.040 0.000 0.177 221 N C -0.523 174.964 175.510 -0.038 0.000 1.066 221 N CA 0.608 53.661 53.050 0.005 0.000 0.895 221 N CB 0.720 39.097 38.487 -0.183 0.000 0.988 221 N HN 0.689 nan 8.380 nan 0.000 0.457 222 A N 0.021 122.855 122.820 0.023 0.000 2.605 222 A HA 0.565 4.909 4.320 0.040 0.000 0.294 222 A C -1.201 176.561 177.584 0.297 0.000 1.062 222 A CA -0.797 51.331 52.037 0.152 0.000 0.682 222 A CB 0.713 19.812 19.000 0.165 0.000 1.278 222 A HN -0.023 nan 8.150 nan 0.000 0.410 223 V N -1.069 119.034 119.914 0.314 0.000 2.919 223 V HA 0.879 5.023 4.120 0.040 0.000 0.316 223 V C -0.402 175.899 176.094 0.346 0.000 1.077 223 V CA -1.078 61.413 62.300 0.319 0.000 0.977 223 V CB 1.784 33.768 31.823 0.269 0.000 1.039 223 V HN 0.856 nan 8.190 nan 0.000 0.441 224 R N 3.372 124.025 120.500 0.255 0.000 2.320 224 R HA 0.615 4.979 4.340 0.040 0.000 0.319 224 R C -1.369 175.033 176.300 0.169 0.000 0.969 224 R CA -0.643 55.559 56.100 0.171 0.000 0.857 224 R CB 1.510 31.799 30.300 -0.019 0.000 1.160 224 R HN 0.604 nan 8.270 nan 0.000 0.491 225 I N 2.790 123.444 120.570 0.140 0.000 2.330 225 I HA 0.262 4.456 4.170 0.040 0.000 0.289 225 I C 0.977 177.099 176.117 0.009 0.000 1.001 225 I CA -0.028 61.320 61.300 0.080 0.000 1.193 225 I CB 1.020 39.039 38.000 0.032 0.000 1.345 225 I HN 0.791 nan 8.210 nan 0.000 0.461 226 G N 5.182 114.010 108.800 0.047 0.000 2.534 226 G HA2 0.061 4.045 3.960 0.040 0.000 0.224 226 G HA3 0.061 4.045 3.960 0.040 0.000 0.224 226 G C 1.155 175.934 174.900 -0.203 0.000 1.822 226 G CA 0.106 45.131 45.100 -0.125 0.000 0.805 226 G HN 0.424 nan 8.290 nan 0.000 0.649 227 I N 2.078 122.666 120.570 0.030 0.000 2.248 227 I HA -0.133 4.061 4.170 0.040 0.000 0.248 227 I C 2.934 179.039 176.117 -0.020 0.000 1.107 227 I CA 1.649 62.967 61.300 0.031 0.000 1.373 227 I CB -0.188 37.706 38.000 -0.177 0.000 1.055 227 I HN 0.227 nan 8.210 nan 0.000 0.418 228 A N -0.273 122.523 122.820 -0.041 0.000 2.019 228 A HA -0.241 4.103 4.320 0.040 0.000 0.219 228 A C 2.406 179.927 177.584 -0.106 0.000 1.164 228 A CA 1.798 53.800 52.037 -0.057 0.000 0.644 228 A CB -0.814 18.163 19.000 -0.039 0.000 0.805 228 A HN 0.618 nan 8.150 nan 0.000 0.449 229 M N -1.603 117.845 119.600 -0.252 0.000 2.229 229 M HA -0.128 4.376 4.480 0.040 0.000 0.264 229 M C 1.148 177.140 176.300 -0.513 0.000 1.063 229 M CA 1.694 56.740 55.300 -0.423 0.000 1.114 229 M CB -0.220 31.990 32.600 -0.651 0.000 1.387 229 M HN 0.408 nan 8.290 nan 0.000 0.420 230 Y N 0.354 120.510 120.300 -0.239 0.000 2.490 230 Y HA 0.354 4.926 4.550 0.038 0.000 0.281 230 Y C 1.572 177.431 175.900 -0.069 0.000 1.174 230 Y CA 0.442 58.381 58.100 -0.268 0.000 1.295 230 Y CB -0.283 37.922 38.460 -0.426 0.000 1.062 230 Y HN 0.509 nan 8.280 nan 0.000 0.522 231 G N 0.399 109.216 108.800 0.027 0.000 2.132 231 G HA2 -0.243 3.741 3.960 0.040 0.000 0.228 231 G HA3 -0.243 3.741 3.960 0.040 0.000 0.228 231 G C -0.366 174.563 174.900 0.049 0.000 1.000 231 G CA -0.146 44.984 45.100 0.049 0.000 0.693 231 G HN 0.259 nan 8.290 nan 0.000 0.515 232 L N 0.413 121.654 121.223 0.031 0.000 2.342 232 L HA 0.715 5.079 4.340 0.040 0.000 0.271 232 L C 0.850 177.698 176.870 -0.038 0.000 1.008 232 L CA -0.953 53.892 54.840 0.009 0.000 0.818 232 L CB 2.034 44.097 42.059 0.008 0.000 1.296 232 L HN 0.161 nan 8.230 nan 0.000 0.427 233 S N 1.693 117.371 115.700 -0.037 0.000 2.549 233 S HA 0.194 4.688 4.470 0.040 0.000 0.279 233 S C -1.580 173.015 174.600 -0.009 0.000 1.321 233 S CA -1.066 57.106 58.200 -0.046 0.000 1.054 233 S CB 1.012 64.182 63.200 -0.050 0.000 0.899 233 S HN 0.378 nan 8.310 nan 0.000 0.497 234 P HA -0.047 nan 4.420 nan 0.000 0.216 234 P C -0.017 177.394 177.300 0.184 0.000 1.150 234 P CA 0.906 64.103 63.100 0.162 0.000 0.843 234 P CB 0.099 31.890 31.700 0.152 0.000 0.787 235 S N -4.336 111.416 115.700 0.087 0.000 2.625 235 S HA 0.288 4.782 4.470 0.040 0.000 0.271 235 S C 0.656 175.271 174.600 0.024 0.000 1.161 235 S CA -0.795 57.450 58.200 0.074 0.000 0.820 235 S CB 1.053 64.294 63.200 0.069 0.000 1.137 235 S HN -0.232 nan 8.310 nan 0.000 0.470 236 V N 1.736 121.662 119.914 0.020 0.000 2.427 236 V HA -0.153 3.991 4.120 0.040 0.000 0.248 236 V C 2.741 178.816 176.094 -0.032 0.000 1.051 236 V CA 2.402 64.697 62.300 -0.009 0.000 1.048 236 V CB -1.269 30.555 31.823 0.002 0.000 0.666 236 V HN 1.012 nan 8.190 nan 0.000 0.456 237 E N 1.369 121.567 120.200 -0.003 0.000 2.208 237 E HA -0.175 4.199 4.350 0.040 0.000 0.193 237 E C 2.039 178.642 176.600 0.006 0.000 0.988 237 E CA 1.688 58.092 56.400 0.006 0.000 0.828 237 E CB -0.409 29.320 29.700 0.048 0.000 0.763 237 E HN 0.769 nan 8.360 nan 0.000 0.478 238 I N -1.887 118.689 120.570 0.010 0.000 3.728 238 I HA 0.188 4.382 4.170 0.040 0.000 0.307 238 I C 2.444 178.494 176.117 -0.112 0.000 1.276 238 I CA -0.249 61.074 61.300 0.038 0.000 1.285 238 I CB -0.025 37.993 38.000 0.030 0.000 1.038 238 I HN -0.113 nan 8.210 nan 0.000 0.445 239 R N 2.120 122.529 120.500 -0.153 0.000 2.113 239 R HA -0.127 4.237 4.340 0.040 0.000 0.244 239 R C -0.546 175.577 176.300 -0.295 0.000 1.142 239 R CA 2.366 58.353 56.100 -0.187 0.000 0.953 239 R CB -1.262 28.955 30.300 -0.139 0.000 0.860 239 R HN 0.329 nan 8.270 nan 0.000 0.438 240 P HA -0.087 nan 4.420 nan 0.000 0.230 240 P C 0.023 176.936 177.300 -0.645 0.000 1.158 240 P CA 1.120 63.827 63.100 -0.656 0.000 0.769 240 P CB 0.133 31.246 31.700 -0.978 0.000 0.807 241 F N -2.136 117.743 119.950 -0.118 0.000 2.678 241 F HA 0.227 4.778 4.527 0.040 0.000 0.305 241 F C 1.022 176.704 175.800 -0.197 0.000 1.090 241 F CA -0.823 57.096 58.000 -0.136 0.000 1.272 241 F CB -0.639 38.284 39.000 -0.129 0.000 1.060 241 F HN -0.234 nan 8.300 nan 0.000 0.576 242 L N 3.086 124.220 121.223 -0.149 0.000 2.397 242 L HA 0.158 4.522 4.340 0.040 0.000 0.271 242 L C -0.732 175.932 176.870 -0.344 0.000 1.148 242 L CA -1.328 53.326 54.840 -0.309 0.000 0.825 242 L CB 0.530 42.363 42.059 -0.377 0.000 1.117 242 L HN -0.121 nan 8.230 nan 0.000 0.456 243 P HA -0.019 nan 4.420 nan 0.000 0.231 243 P C -0.467 176.733 177.300 -0.167 0.000 1.168 243 P CA 0.907 63.819 63.100 -0.313 0.000 0.779 243 P CB 0.132 31.547 31.700 -0.476 0.000 0.844 244 F N -3.950 115.870 119.950 -0.216 0.000 2.741 244 F HA 0.730 5.280 4.527 0.039 0.000 0.313 244 F C -0.340 175.384 175.800 -0.127 0.000 1.153 244 F CA -1.988 55.911 58.000 -0.168 0.000 0.931 244 F CB 0.258 39.129 39.000 -0.215 0.000 1.335 244 F HN -0.413 nan 8.300 nan 0.000 0.460 245 K N 1.873 122.358 120.400 0.141 0.000 2.383 245 K HA 0.550 4.894 4.320 0.040 0.000 0.286 245 K C -0.808 175.894 176.600 0.170 0.000 1.051 245 K CA -0.261 56.068 56.287 0.069 0.000 0.974 245 K CB -0.483 32.051 32.500 0.058 0.000 0.968 245 K HN 0.699 nan 8.250 nan 0.000 0.475 246 L N 2.591 123.837 121.223 0.039 0.000 2.349 246 L HA 0.242 4.606 4.340 0.040 0.000 0.275 246 L C 0.479 177.393 176.870 0.074 0.000 1.115 246 L CA -0.441 54.449 54.840 0.084 0.000 0.820 246 L CB 1.259 43.307 42.059 -0.017 0.000 1.135 246 L HN 0.755 nan 8.230 nan 0.000 0.445 247 E N 4.325 124.583 120.200 0.097 0.000 2.092 247 E HA 0.277 4.651 4.350 0.040 0.000 0.271 247 E C -2.378 174.266 176.600 0.074 0.000 0.919 247 E CA -1.986 54.454 56.400 0.066 0.000 0.760 247 E CB 0.977 30.722 29.700 0.075 0.000 1.106 247 E HN 0.293 nan 8.360 nan 0.000 0.408 248 P HA -0.033 nan 4.420 nan 0.000 0.267 248 P C -0.149 177.259 177.300 0.180 0.000 1.205 248 P CA 0.228 63.415 63.100 0.146 0.000 0.765 248 P CB 1.143 32.957 31.700 0.190 0.000 0.828 249 A N 4.272 127.241 122.820 0.249 0.000 2.095 249 A HA 0.107 4.451 4.320 0.040 0.000 0.212 249 A C 0.694 178.438 177.584 0.266 0.000 1.162 249 A CA 0.525 52.727 52.037 0.274 0.000 0.753 249 A CB -0.394 18.797 19.000 0.318 0.000 0.840 249 A HN 0.536 nan 8.150 nan 0.000 0.468 250 L N 1.256 122.624 121.223 0.242 0.000 2.322 250 L HA 0.589 4.953 4.340 0.040 0.000 0.281 250 L C -0.403 176.453 176.870 -0.023 0.000 1.014 250 L CA -0.408 54.427 54.840 -0.009 0.000 0.815 250 L CB 1.926 43.788 42.059 -0.328 0.000 1.247 250 L HN 0.251 nan 8.230 nan 0.000 0.421 251 S N 4.595 120.243 115.700 -0.087 0.000 2.634 251 S HA 0.788 5.282 4.470 0.040 0.000 0.296 251 S C -1.049 173.284 174.600 -0.444 0.000 1.104 251 S CA -0.877 57.185 58.200 -0.231 0.000 0.920 251 S CB 2.137 65.254 63.200 -0.138 0.000 1.111 251 S HN 0.602 nan 8.310 nan 0.000 0.493 252 L N 1.967 122.769 121.223 -0.701 0.000 2.406 252 L HA 0.600 4.964 4.340 0.040 0.000 0.272 252 L C -1.348 174.927 176.870 -0.992 0.000 0.980 252 L CA -0.093 54.344 54.840 -0.672 0.000 0.831 252 L CB 1.265 43.112 42.059 -0.354 0.000 1.253 252 L HN 0.909 nan 8.230 nan 0.000 0.406 253 H N 2.396 121.025 119.070 -0.735 0.000 2.797 253 H HA 0.712 5.289 4.556 0.035 0.000 0.372 253 H C -0.964 173.841 175.328 -0.872 0.000 1.168 253 H CA -0.726 54.796 56.048 -0.876 0.000 1.163 253 H CB 2.453 31.476 29.762 -1.232 0.000 1.778 253 H HN 0.562 nan 8.280 nan 0.000 0.551 254 T N 0.526 114.808 114.554 -0.453 0.000 2.843 254 T HA 0.392 4.766 4.350 0.040 0.000 0.302 254 T C -1.258 173.364 174.700 -0.130 0.000 1.232 254 T CA -0.825 61.114 62.100 -0.268 0.000 1.009 254 T CB 1.886 70.572 68.868 -0.303 0.000 1.254 254 T HN 0.511 nan 8.240 nan 0.000 0.504 255 K N 1.496 121.881 120.400 -0.025 0.000 2.259 255 K HA 0.626 4.970 4.320 0.040 0.000 0.249 255 K C -0.871 175.708 176.600 -0.036 0.000 0.942 255 K CA -0.896 55.400 56.287 0.015 0.000 0.816 255 K CB 2.203 34.767 32.500 0.105 0.000 1.155 255 K HN 0.366 nan 8.250 nan 0.000 0.428 256 V N 2.978 122.871 119.914 -0.036 0.000 2.434 256 V HA -0.068 4.076 4.120 0.040 0.000 0.281 256 V C 0.985 177.075 176.094 -0.007 0.000 1.005 256 V CA 0.712 62.988 62.300 -0.040 0.000 1.089 256 V CB 0.363 32.163 31.823 -0.038 0.000 0.978 256 V HN 1.013 nan 8.190 nan 0.000 0.474 257 A N 4.350 127.168 122.820 -0.004 0.000 2.095 257 A HA 0.169 4.513 4.320 0.040 0.000 0.212 257 A C 0.776 178.430 177.584 0.116 0.000 1.162 257 A CA 0.663 52.719 52.037 0.033 0.000 0.753 257 A CB 0.005 19.006 19.000 0.000 0.000 0.840 257 A HN 0.857 nan 8.150 nan 0.000 0.468 258 H N -1.798 117.261 119.070 -0.017 0.000 3.012 258 H HA 0.732 5.311 4.556 0.039 0.000 0.367 258 H C -1.604 173.744 175.328 0.033 0.000 1.211 258 H CA -1.031 55.022 56.048 0.009 0.000 1.139 258 H CB 1.305 31.072 29.762 0.008 0.000 1.838 258 H HN 0.141 nan 8.280 nan 0.000 0.550 259 I N 3.145 123.405 120.570 -0.517 0.000 2.802 259 I HA 0.485 4.679 4.170 0.040 0.000 0.298 259 I C -1.811 174.075 176.117 -0.386 0.000 1.176 259 I CA -0.647 60.462 61.300 -0.318 0.000 1.025 259 I CB 1.683 39.648 38.000 -0.059 0.000 1.243 259 I HN 0.851 nan 8.210 nan 0.000 0.424 260 K N 4.962 125.319 120.400 -0.071 0.000 2.579 260 K HA 0.432 4.776 4.320 0.040 0.000 0.284 260 K C -1.767 174.783 176.600 -0.083 0.000 0.990 260 K CA -1.043 55.217 56.287 -0.044 0.000 0.880 260 K CB 1.675 34.106 32.500 -0.114 0.000 1.488 260 K HN 0.479 nan 8.250 nan 0.000 0.425 261 Q N 1.275 120.856 119.800 -0.364 0.000 2.278 261 Q HA 0.397 4.761 4.340 0.040 0.000 0.257 261 Q C -1.174 174.637 176.000 -0.314 0.000 0.928 261 Q CA -0.914 54.508 55.803 -0.636 0.000 0.932 261 Q CB 1.996 30.184 28.738 -0.917 0.000 1.221 261 Q HN 0.387 nan 8.270 nan 0.000 0.434 262 V N 5.356 125.126 119.914 -0.241 0.000 2.417 262 V HA 0.322 4.466 4.120 0.040 0.000 0.291 262 V C 0.270 176.282 176.094 -0.137 0.000 1.024 262 V CA -0.827 61.394 62.300 -0.132 0.000 0.861 262 V CB 1.148 32.932 31.823 -0.065 0.000 0.985 262 V HN 0.724 nan 8.190 nan 0.000 0.436 263 I N 1.450 121.954 120.570 -0.110 0.000 2.948 263 I HA 0.185 4.379 4.170 0.040 0.000 0.290 263 I C 0.653 176.717 176.117 -0.089 0.000 1.226 263 I CA -0.171 61.070 61.300 -0.098 0.000 1.413 263 I CB 0.227 38.183 38.000 -0.074 0.000 1.352 263 I HN 0.664 nan 8.210 nan 0.000 0.597 264 K N 4.062 124.411 120.400 -0.085 0.000 2.511 264 K HA 0.130 4.474 4.320 0.040 0.000 0.280 264 K C 1.054 177.606 176.600 -0.079 0.000 1.008 264 K CA 1.038 57.276 56.287 -0.083 0.000 1.050 264 K CB -0.071 32.389 32.500 -0.068 0.000 0.889 264 K HN 1.110 nan 8.250 nan 0.000 0.484 265 G N 2.985 111.727 108.800 -0.097 0.000 2.217 265 G HA2 -0.225 3.759 3.960 0.040 0.000 0.246 265 G HA3 -0.225 3.759 3.960 0.040 0.000 0.246 265 G C -0.236 174.617 174.900 -0.078 0.000 0.990 265 G CA 0.248 45.294 45.100 -0.090 0.000 0.627 265 G HN 0.720 nan 8.290 nan 0.000 0.522 266 D N 0.777 121.137 120.400 -0.067 0.000 2.339 266 D HA 0.533 5.197 4.640 0.040 0.000 0.245 266 D C 0.979 177.262 176.300 -0.028 0.000 1.115 266 D CA 1.031 55.007 54.000 -0.040 0.000 0.917 266 D CB 1.006 41.789 40.800 -0.028 0.000 1.192 266 D HN 0.468 nan 8.370 nan 0.000 0.428 267 G N 0.602 109.403 108.800 0.000 0.000 2.400 267 G HA2 0.519 4.503 3.960 0.040 0.000 0.301 267 G HA3 0.519 4.503 3.960 0.040 0.000 0.301 267 G C -0.623 174.324 174.900 0.077 0.000 1.154 267 G CA -0.429 44.690 45.100 0.032 0.000 0.852 267 G HN 0.347 nan 8.290 nan 0.000 0.511 268 I N 1.151 121.808 120.570 0.146 0.000 2.418 268 I HA 0.451 4.646 4.170 0.040 0.000 0.287 268 I C 0.601 176.785 176.117 0.113 0.000 1.008 268 I CA -0.112 61.275 61.300 0.144 0.000 1.104 268 I CB 0.548 38.682 38.000 0.223 0.000 1.264 268 I HN 0.773 nan 8.210 nan 0.000 0.438 269 S N 4.404 120.125 115.700 0.034 0.000 3.697 269 S HA -0.217 4.277 4.470 0.040 0.000 0.638 269 S C -0.549 174.060 174.600 0.015 0.000 2.176 269 S CA -0.037 58.146 58.200 -0.028 0.000 2.349 269 S CB -0.495 62.733 63.200 0.047 0.000 0.329 269 S HN 0.415 nan 8.310 nan 0.000 1.794 270 Y N 2.794 123.157 120.300 0.106 0.000 2.712 270 Y HA 0.135 4.708 4.550 0.039 0.000 0.333 270 Y C 1.638 177.587 175.900 0.082 0.000 1.225 270 Y CA 1.254 59.408 58.100 0.091 0.000 1.499 270 Y CB -0.245 38.276 38.460 0.101 0.000 1.288 270 Y HN 0.783 nan 8.280 nan 0.000 0.575 271 N N -1.109 117.744 118.700 0.255 0.000 2.753 271 N HA -0.231 4.533 4.740 0.040 0.000 0.251 271 N C -0.408 175.174 175.510 0.120 0.000 1.097 271 N CA 0.602 53.746 53.050 0.155 0.000 0.786 271 N CB -1.431 37.135 38.487 0.131 0.000 1.137 271 N HN 0.386 nan 8.380 nan 0.000 0.566 272 V N -1.852 118.133 119.914 0.119 0.000 5.479 272 V HA -0.317 3.827 4.120 0.040 0.000 0.289 272 V C 1.823 177.975 176.094 0.096 0.000 0.595 272 V CA 1.911 64.266 62.300 0.092 0.000 0.649 272 V CB -2.718 29.140 31.823 0.058 0.000 0.390 272 V HN 0.739 nan 8.190 nan 0.000 0.974 273 T N -3.664 110.969 114.554 0.133 0.000 3.118 273 T HA 0.071 4.445 4.350 0.040 0.000 0.260 273 T C 0.124 174.930 174.700 0.177 0.000 1.139 273 T CA 1.184 63.364 62.100 0.133 0.000 1.085 273 T CB 0.069 69.020 68.868 0.139 0.000 0.934 273 T HN 0.946 nan 8.240 nan 0.000 0.518 274 Y N 1.013 121.339 120.300 0.044 0.000 2.386 274 Y HA 0.621 5.196 4.550 0.041 0.000 0.334 274 Y C -0.733 175.174 175.900 0.012 0.000 1.002 274 Y CA -1.578 56.541 58.100 0.032 0.000 1.068 274 Y CB 1.444 39.929 38.460 0.042 0.000 1.203 274 Y HN -0.071 nan 8.280 nan 0.000 0.443 275 R N 2.866 123.009 120.500 -0.595 0.000 2.637 275 R HA 0.436 4.800 4.340 0.040 0.000 0.291 275 R C -0.526 175.302 176.300 -0.787 0.000 0.963 275 R CA -0.948 54.860 56.100 -0.486 0.000 0.901 275 R CB 1.736 31.886 30.300 -0.250 0.000 1.160 275 R HN 0.811 nan 8.270 nan 0.000 0.457 276 T N -0.657 113.648 114.554 -0.414 0.000 2.926 276 T HA 0.112 4.486 4.350 0.040 0.000 0.307 276 T C 0.694 175.247 174.700 -0.246 0.000 1.059 276 T CA -0.374 61.549 62.100 -0.294 0.000 1.122 276 T CB 1.063 69.855 68.868 -0.126 0.000 0.972 276 T HN 0.550 nan 8.240 nan 0.000 0.545 277 K N 0.687 120.974 120.400 -0.188 0.000 2.354 277 K HA 0.170 4.514 4.320 0.040 0.000 0.194 277 K C 1.041 177.598 176.600 -0.072 0.000 1.045 277 K CA 0.293 56.509 56.287 -0.117 0.000 1.026 277 K CB 0.484 32.937 32.500 -0.078 0.000 0.866 277 K HN 0.915 nan 8.250 nan 0.000 0.530 278 T N -2.530 111.981 114.554 -0.071 0.000 2.654 278 T HA 0.194 4.568 4.350 0.040 0.000 0.289 278 T C -0.922 173.729 174.700 -0.083 0.000 1.062 278 T CA -0.960 61.108 62.100 -0.052 0.000 1.041 278 T CB 1.361 70.223 68.868 -0.010 0.000 1.417 278 T HN -0.032 nan 8.240 nan 0.000 0.510 279 E N 0.872 121.019 120.200 -0.088 0.000 2.238 279 E HA 0.153 4.527 4.350 0.040 0.000 0.264 279 E C -0.532 175.961 176.600 -0.177 0.000 1.136 279 E CA 0.059 56.370 56.400 -0.150 0.000 0.929 279 E CB 0.083 29.681 29.700 -0.170 0.000 1.010 279 E HN 0.435 nan 8.360 nan 0.000 0.440 280 E N 3.584 123.670 120.200 -0.191 0.000 2.202 280 E HA 0.193 4.567 4.350 0.040 0.000 0.272 280 E C -1.124 175.380 176.600 -0.159 0.000 0.951 280 E CA -0.792 55.534 56.400 -0.124 0.000 0.813 280 E CB 0.976 30.535 29.700 -0.235 0.000 1.151 280 E HN 0.456 nan 8.360 nan 0.000 0.398 281 W N 3.252 124.623 121.300 0.118 0.000 2.388 281 W HA 0.208 4.892 4.660 0.040 0.000 0.308 281 W C -0.430 176.153 176.519 0.106 0.000 1.263 281 W CA -0.415 56.978 57.345 0.080 0.000 1.286 281 W CB 0.464 29.963 29.460 0.065 0.000 1.294 281 W HN 0.172 nan 8.180 nan 0.000 0.493 282 I N 4.146 124.860 120.570 0.240 0.000 2.389 282 I HA 0.456 4.650 4.170 0.040 0.000 0.288 282 I C 0.342 176.522 176.117 0.105 0.000 0.999 282 I CA -1.179 60.211 61.300 0.150 0.000 1.129 282 I CB 0.509 38.558 38.000 0.081 0.000 1.288 282 I HN 0.415 nan 8.210 nan 0.000 0.444 283 A N 5.182 128.053 122.820 0.086 0.000 2.306 283 A HA 0.864 5.208 4.320 0.040 0.000 0.330 283 A C -0.035 177.561 177.584 0.019 0.000 1.146 283 A CA -0.351 51.703 52.037 0.029 0.000 0.827 283 A CB 0.906 19.912 19.000 0.011 0.000 1.178 283 A HN 0.660 nan 8.150 nan 0.000 0.490 284 T N 0.922 115.480 114.554 0.007 0.000 2.856 284 T HA 0.600 4.974 4.350 0.040 0.000 0.283 284 T C -0.249 174.374 174.700 -0.128 0.000 1.008 284 T CA -0.330 61.749 62.100 -0.036 0.000 0.997 284 T CB 1.295 70.185 68.868 0.036 0.000 0.992 284 T HN 1.312 nan 8.240 nan 0.000 0.454 285 V N -0.474 119.254 119.914 -0.310 0.000 2.769 285 V HA 0.940 5.084 4.120 0.040 0.000 0.312 285 V C 0.086 175.959 176.094 -0.368 0.000 1.061 285 V CA -1.409 60.658 62.300 -0.388 0.000 0.931 285 V CB 1.501 32.954 31.823 -0.617 0.000 1.010 285 V HN 0.999 nan 8.190 nan 0.000 0.433 286 A N 4.979 127.659 122.820 -0.234 0.000 3.126 286 A HA 0.740 5.084 4.320 0.040 0.000 0.268 286 A C -0.187 177.303 177.584 -0.156 0.000 1.605 286 A CA -0.096 51.852 52.037 -0.150 0.000 1.305 286 A CB -1.046 17.919 19.000 -0.059 0.000 1.160 286 A HN 1.180 nan 8.150 nan 0.000 0.609 287 I N -0.324 120.108 120.570 -0.231 0.000 2.827 287 I HA 0.756 4.950 4.170 0.040 0.000 0.298 287 I C -0.002 176.139 176.117 0.041 0.000 1.235 287 I CA -0.418 60.818 61.300 -0.106 0.000 1.021 287 I CB 2.260 40.165 38.000 -0.158 0.000 1.259 287 I HN 0.444 nan 8.210 nan 0.000 0.427 288 G N 3.379 112.272 108.800 0.155 0.000 2.706 288 G HA2 0.201 4.185 3.960 0.040 0.000 0.307 288 G HA3 0.201 4.185 3.960 0.040 0.000 0.307 288 G C -0.643 174.420 174.900 0.271 0.000 1.307 288 G CA 0.015 45.257 45.100 0.236 0.000 0.790 288 G HN 0.726 nan 8.290 nan 0.000 0.503 289 Y N -1.039 119.414 120.300 0.254 0.000 2.509 289 Y HA 0.352 4.927 4.550 0.042 0.000 0.293 289 Y C 2.487 178.480 175.900 0.154 0.000 1.133 289 Y CA 1.245 59.457 58.100 0.186 0.000 1.283 289 Y CB -0.701 37.836 38.460 0.128 0.000 1.001 289 Y HN 0.396 nan 8.280 nan 0.000 0.555 290 A N 0.811 123.646 122.820 0.025 0.000 2.070 290 A HA -0.145 4.199 4.320 0.040 0.000 0.220 290 A C 1.580 179.259 177.584 0.158 0.000 1.159 290 A CA 1.658 53.760 52.037 0.108 0.000 0.656 290 A CB -0.614 18.394 19.000 0.013 0.000 0.800 290 A HN 0.562 nan 8.150 nan 0.000 0.453 291 D N -1.522 118.974 120.400 0.159 0.000 2.339 291 D HA 0.234 4.898 4.640 0.040 0.000 0.217 291 D C 1.306 177.728 176.300 0.204 0.000 1.050 291 D CA 1.041 55.142 54.000 0.169 0.000 0.856 291 D CB 0.339 41.223 40.800 0.140 0.000 0.922 291 D HN 0.595 nan 8.370 nan 0.000 0.518 292 G N 0.771 109.707 108.800 0.227 0.000 2.179 292 G HA2 -0.211 3.773 3.960 0.040 0.000 0.220 292 G HA3 -0.211 3.773 3.960 0.040 0.000 0.220 292 G C -0.177 174.834 174.900 0.186 0.000 0.990 292 G CA -0.323 44.887 45.100 0.183 0.000 0.646 292 G HN 0.310 nan 8.290 nan 0.000 0.517 293 W N 3.242 124.604 121.300 0.104 0.000 2.292 293 W HA 0.652 5.335 4.660 0.039 0.000 0.352 293 W C -0.154 176.435 176.519 0.116 0.000 0.962 293 W CA -0.632 56.762 57.345 0.082 0.000 1.496 293 W CB -0.147 29.392 29.460 0.131 0.000 1.381 293 W HN 0.068 nan 8.180 nan 0.000 0.363 294 L N 4.939 126.015 121.223 -0.245 0.000 2.454 294 L HA 0.332 4.696 4.340 0.040 0.000 0.256 294 L C 1.867 178.693 176.870 -0.074 0.000 1.136 294 L CA -0.680 54.124 54.840 -0.059 0.000 0.804 294 L CB 0.806 42.789 42.059 -0.127 0.000 1.181 294 L HN 0.346 nan 8.230 nan 0.000 0.469 295 R N 0.399 120.890 120.500 -0.015 0.000 2.120 295 R HA -0.149 4.215 4.340 0.040 0.000 0.234 295 R C 1.996 178.280 176.300 -0.025 0.000 1.123 295 R CA 1.419 57.529 56.100 0.017 0.000 0.975 295 R CB -0.309 29.968 30.300 -0.038 0.000 0.866 295 R HN 0.542 nan 8.270 nan 0.000 0.446 296 R N 0.862 121.315 120.500 -0.078 0.000 2.328 296 R HA -0.072 4.292 4.340 0.040 0.000 0.207 296 R C 1.312 177.604 176.300 -0.013 0.000 1.056 296 R CA 1.000 57.065 56.100 -0.059 0.000 1.016 296 R CB -0.377 29.862 30.300 -0.101 0.000 0.872 296 R HN 0.243 nan 8.270 nan 0.000 0.471 297 L N 1.197 122.340 121.223 -0.134 0.000 2.599 297 L HA 0.036 4.400 4.340 0.040 0.000 0.230 297 L C 1.127 178.002 176.870 0.010 0.000 1.141 297 L CA 0.080 54.827 54.840 -0.154 0.000 0.877 297 L CB -0.243 41.411 42.059 -0.675 0.000 1.009 297 L HN 0.331 nan 8.230 nan 0.000 0.447 298 Q N 0.434 120.270 119.800 0.060 0.000 2.283 298 Q HA 0.108 4.472 4.340 0.040 0.000 0.301 298 Q C 1.203 177.290 176.000 0.145 0.000 1.063 298 Q CA 1.106 56.953 55.803 0.074 0.000 0.952 298 Q CB 0.390 29.185 28.738 0.096 0.000 1.166 298 Q HN 0.371 nan 8.270 nan 0.000 0.381 299 G N 3.396 112.232 108.800 0.059 0.000 2.234 299 G HA2 -0.322 3.662 3.960 0.040 0.000 0.235 299 G HA3 -0.322 3.662 3.960 0.040 0.000 0.235 299 G C -0.214 174.620 174.900 -0.110 0.000 0.997 299 G CA -0.027 45.122 45.100 0.083 0.000 0.623 299 G HN 0.654 nan 8.290 nan 0.000 0.514 300 F N 2.587 122.204 119.950 -0.554 0.000 2.496 300 F HA 0.548 5.099 4.527 0.039 0.000 0.344 300 F C 0.623 176.206 175.800 -0.361 0.000 1.155 300 F CA -0.313 57.161 58.000 -0.876 0.000 1.302 300 F CB 0.612 39.082 39.000 -0.883 0.000 1.159 300 F HN 0.198 nan 8.300 nan 0.000 0.595 301 E N 4.573 124.024 120.200 -1.248 0.000 2.134 301 E HA 0.421 4.795 4.350 0.040 0.000 0.278 301 E C -0.526 175.613 176.600 -0.769 0.000 0.959 301 E CA -0.855 55.098 56.400 -0.744 0.000 0.783 301 E CB 1.659 31.052 29.700 -0.512 0.000 1.095 301 E HN 0.550 nan 8.360 nan 0.000 0.399 302 V N 1.079 120.803 119.914 -0.317 0.000 3.513 302 V HA 0.514 4.658 4.120 0.040 0.000 0.297 302 V C -0.125 175.882 176.094 -0.145 0.000 1.058 302 V CA -0.908 61.304 62.300 -0.147 0.000 1.003 302 V CB 0.645 32.462 31.823 -0.010 0.000 1.236 302 V HN 0.513 nan 8.190 nan 0.000 0.436 303 L N 0.897 122.059 121.223 -0.101 0.000 2.333 303 L HA 0.711 5.075 4.340 0.040 0.000 0.280 303 L C -1.088 175.742 176.870 -0.067 0.000 1.004 303 L CA -0.603 54.185 54.840 -0.087 0.000 0.820 303 L CB 1.900 43.916 42.059 -0.071 0.000 1.247 303 L HN 0.533 nan 8.230 nan 0.000 0.416 304 V N 2.885 122.760 119.914 -0.065 0.000 2.569 304 V HA 0.335 4.479 4.120 0.040 0.000 0.301 304 V C -0.144 175.916 176.094 -0.058 0.000 1.044 304 V CA -0.807 61.458 62.300 -0.059 0.000 0.874 304 V CB 1.630 33.416 31.823 -0.061 0.000 1.002 304 V HN 0.858 nan 8.190 nan 0.000 0.424 305 N N 3.526 122.196 118.700 -0.049 0.000 2.721 305 N HA -0.213 4.551 4.740 0.040 0.000 0.249 305 N C 1.199 176.685 175.510 -0.040 0.000 1.072 305 N CA 1.845 54.867 53.050 -0.046 0.000 0.710 305 N CB -1.033 37.418 38.487 -0.059 0.000 0.993 305 N HN 1.671 nan 8.380 nan 0.000 0.547 306 G N -1.580 107.200 108.800 -0.034 0.000 2.162 306 G HA2 -0.358 3.626 3.960 0.040 0.000 0.260 306 G HA3 -0.358 3.626 3.960 0.040 0.000 0.260 306 G C 0.003 174.880 174.900 -0.039 0.000 0.976 306 G CA 0.896 45.980 45.100 -0.027 0.000 0.655 306 G HN 0.529 nan 8.290 nan 0.000 0.533 307 K N 0.193 120.561 120.400 -0.054 0.000 2.207 307 K HA 0.518 4.862 4.320 0.040 0.000 0.255 307 K C 0.206 176.754 176.600 -0.087 0.000 0.941 307 K CA -1.097 55.150 56.287 -0.066 0.000 0.825 307 K CB 0.985 33.443 32.500 -0.070 0.000 1.119 307 K HN -0.026 nan 8.250 nan 0.000 0.430 308 R N 1.852 122.291 120.500 -0.101 0.000 2.401 308 R HA 0.171 4.535 4.340 0.040 0.000 0.299 308 R C -0.288 175.925 176.300 -0.144 0.000 1.064 308 R CA -0.247 55.767 56.100 -0.143 0.000 1.000 308 R CB 0.221 30.431 30.300 -0.149 0.000 0.973 308 R HN 0.509 nan 8.270 nan 0.000 0.438 309 V N 0.995 120.815 119.914 -0.158 0.000 2.808 309 V HA 0.627 4.771 4.120 0.040 0.000 0.308 309 V C -2.595 173.420 176.094 -0.132 0.000 1.099 309 V CA -2.460 59.759 62.300 -0.136 0.000 0.920 309 V CB 2.710 34.470 31.823 -0.106 0.000 1.014 309 V HN 0.550 nan 8.190 nan 0.000 0.425 310 P HA 0.497 nan 4.420 nan 0.000 0.282 310 P C -0.279 176.984 177.300 -0.062 0.000 1.249 310 P CA -0.441 62.595 63.100 -0.106 0.000 0.806 310 P CB 1.512 33.176 31.700 -0.060 0.000 0.984 311 I N 2.373 122.896 120.570 -0.078 0.000 2.517 311 I HA 0.091 4.285 4.170 0.040 0.000 0.285 311 I C 0.792 176.854 176.117 -0.092 0.000 1.106 311 I CA -0.261 61.003 61.300 -0.059 0.000 1.402 311 I CB 0.604 38.490 38.000 -0.190 0.000 1.399 311 I HN 0.140 nan 8.210 nan 0.000 0.535 312 V N 3.345 123.177 119.914 -0.137 0.000 2.628 312 V HA 1.005 5.149 4.120 0.040 0.000 0.306 312 V C 0.344 176.339 176.094 -0.167 0.000 1.045 312 V CA -0.253 61.822 62.300 -0.376 0.000 0.905 312 V CB 0.910 32.097 31.823 -1.060 0.000 0.997 312 V HN 1.089 nan 8.190 nan 0.000 0.436 313 G N 2.923 111.692 108.800 -0.051 0.000 2.860 313 G HA2 -0.144 3.840 3.960 0.040 0.000 0.553 313 G HA3 -0.144 3.840 3.960 0.040 0.000 0.553 313 G C -0.263 174.715 174.900 0.131 0.000 1.439 313 G CA -0.439 44.732 45.100 0.118 0.000 0.879 313 G HN 1.065 nan 8.290 nan 0.000 0.545 314 R N -0.738 119.865 120.500 0.172 0.000 2.537 314 R HA 0.285 4.649 4.340 0.040 0.000 0.280 314 R C 0.773 177.219 176.300 0.244 0.000 1.058 314 R CA -0.359 55.866 56.100 0.208 0.000 1.057 314 R CB 0.655 31.118 30.300 0.271 0.000 0.973 314 R HN 0.503 nan 8.270 nan 0.000 0.438 315 V N 3.351 123.424 119.914 0.265 0.000 2.637 315 V HA 0.052 4.196 4.120 0.040 0.000 0.296 315 V C 1.199 177.563 176.094 0.450 0.000 1.046 315 V CA 0.135 62.649 62.300 0.357 0.000 1.066 315 V CB 1.102 33.134 31.823 0.349 0.000 0.968 315 V HN 0.935 nan 8.190 nan 0.000 0.483 316 T N 1.636 116.411 114.554 0.368 0.000 2.919 316 T HA 0.408 4.782 4.350 0.040 0.000 0.282 316 T C 1.040 175.662 174.700 -0.130 0.000 1.020 316 T CA -0.616 61.672 62.100 0.312 0.000 0.994 316 T CB 1.242 70.246 68.868 0.228 0.000 1.180 316 T HN 0.490 nan 8.240 nan 0.000 0.566 317 M N 0.395 119.703 119.600 -0.487 0.000 2.202 317 M HA -0.105 4.399 4.480 0.040 0.000 0.262 317 M C 0.233 176.281 176.300 -0.420 0.000 1.063 317 M CA 1.978 56.656 55.300 -1.037 0.000 1.097 317 M CB -0.197 32.076 32.600 -0.545 0.000 1.382 317 M HN 0.643 nan 8.290 nan 0.000 0.413 318 D N -1.247 119.054 120.400 -0.165 0.000 2.525 318 D HA 0.178 4.842 4.640 0.040 0.000 0.231 318 D C -0.287 175.989 176.300 -0.039 0.000 1.216 318 D CA 0.135 54.093 54.000 -0.069 0.000 0.813 318 D CB 0.697 41.468 40.800 -0.048 0.000 1.108 318 D HN 0.430 nan 8.370 nan 0.000 0.524 319 Q N 0.158 119.956 119.800 -0.003 0.000 2.435 319 Q HA 0.544 4.908 4.340 0.040 0.000 0.282 319 Q C -1.266 174.797 176.000 0.104 0.000 1.020 319 Q CA -0.949 54.832 55.803 -0.038 0.000 0.820 319 Q CB 2.891 31.605 28.738 -0.040 0.000 1.436 319 Q HN 0.083 nan 8.270 nan 0.000 0.395 320 F N -1.385 118.578 119.950 0.021 0.000 2.662 320 F HA 0.856 5.407 4.527 0.040 0.000 0.312 320 F C -1.523 174.286 175.800 0.016 0.000 1.113 320 F CA -1.350 56.678 58.000 0.047 0.000 0.951 320 F CB 1.329 40.396 39.000 0.112 0.000 1.344 320 F HN 0.364 nan 8.300 nan 0.000 0.462 321 M N 2.387 122.215 119.600 0.380 0.000 2.578 321 M HA 0.666 5.170 4.480 0.040 0.000 0.321 321 M C -1.119 175.329 176.300 0.246 0.000 1.182 321 M CA -0.544 54.874 55.300 0.198 0.000 0.965 321 M CB 2.157 34.818 32.600 0.102 0.000 1.694 321 M HN 0.581 nan 8.290 nan 0.000 0.461 322 I N 0.061 120.720 120.570 0.148 0.000 2.647 322 I HA 0.304 4.498 4.170 0.040 0.000 0.295 322 I C -0.755 175.434 176.117 0.120 0.000 1.078 322 I CA -0.698 60.676 61.300 0.123 0.000 1.048 322 I CB 2.107 40.181 38.000 0.125 0.000 1.239 322 I HN 0.620 nan 8.210 nan 0.000 0.421 323 H N 6.633 125.687 119.070 -0.027 0.000 2.705 323 H HA 0.494 5.074 4.556 0.040 0.000 0.291 323 H C -1.300 174.056 175.328 0.047 0.000 1.085 323 H CA -0.689 55.370 56.048 0.018 0.000 1.357 323 H CB 0.762 30.523 29.762 -0.003 0.000 1.419 323 H HN 0.432 nan 8.280 nan 0.000 0.462 324 L N 7.318 128.637 121.223 0.161 0.000 2.360 324 L HA 0.251 4.615 4.340 0.040 0.000 0.271 324 L C -1.226 175.650 176.870 0.010 0.000 1.057 324 L CA -2.101 52.746 54.840 0.012 0.000 0.803 324 L CB 1.644 43.725 42.059 0.037 0.000 1.207 324 L HN 0.630 nan 8.230 nan 0.000 0.445 325 P HA -0.007 nan 4.420 nan 0.000 0.225 325 P C -0.089 177.253 177.300 0.071 0.000 1.156 325 P CA 0.526 63.627 63.100 0.001 0.000 0.787 325 P CB 0.292 31.960 31.700 -0.053 0.000 0.802 326 C N -0.878 118.365 119.300 -0.095 0.000 3.090 326 C HA 0.378 4.862 4.460 0.040 0.000 0.305 326 C C 0.130 174.640 174.990 -0.800 0.000 1.292 326 C CA -1.118 57.687 59.018 -0.354 0.000 1.482 326 C CB 1.809 29.406 27.740 -0.239 0.000 1.897 326 C HN 0.152 nan 8.230 nan 0.000 0.469 327 E N 1.090 120.409 120.200 -1.468 0.000 2.452 327 E HA 0.352 4.726 4.350 0.040 0.000 0.261 327 E C -0.286 175.941 176.600 -0.623 0.000 0.987 327 E CA 0.120 55.663 56.400 -1.427 0.000 0.926 327 E CB 0.625 29.393 29.700 -1.552 0.000 0.934 327 E HN 0.602 nan 8.360 nan 0.000 0.452 328 V N 1.337 120.995 119.914 -0.426 0.000 3.074 328 V HA 0.685 4.829 4.120 0.040 0.000 0.314 328 V C -2.632 173.354 176.094 -0.180 0.000 1.117 328 V CA -2.361 59.793 62.300 -0.244 0.000 1.014 328 V CB 1.314 33.037 31.823 -0.168 0.000 1.057 328 V HN 0.616 nan 8.190 nan 0.000 0.438 329 P HA 0.403 nan 4.420 nan 0.000 0.274 329 P C -0.412 176.858 177.300 -0.050 0.000 1.231 329 P CA -0.418 62.637 63.100 -0.075 0.000 0.790 329 P CB 0.377 32.043 31.700 -0.057 0.000 0.951 330 L N 1.337 122.546 121.223 -0.023 0.000 2.485 330 L HA 0.223 4.587 4.340 0.040 0.000 0.275 330 L C 1.706 178.574 176.870 -0.003 0.000 1.207 330 L CA 1.037 55.877 54.840 -0.000 0.000 0.855 330 L CB -0.669 41.406 42.059 0.027 0.000 1.114 330 L HN 0.837 nan 8.230 nan 0.000 0.485 331 G N 1.441 110.244 108.800 0.005 0.000 2.176 331 G HA2 -0.239 3.745 3.960 0.040 0.000 0.232 331 G HA3 -0.239 3.745 3.960 0.040 0.000 0.232 331 G C 0.387 175.294 174.900 0.012 0.000 0.986 331 G CA 0.003 45.111 45.100 0.014 0.000 0.643 331 G HN 0.555 nan 8.290 nan 0.000 0.522 332 T N 1.585 116.133 114.554 -0.010 0.000 2.870 332 T HA 0.374 4.748 4.350 0.040 0.000 0.300 332 T C 0.625 175.318 174.700 -0.011 0.000 0.989 332 T CA 0.448 62.536 62.100 -0.020 0.000 1.139 332 T CB 1.195 70.035 68.868 -0.047 0.000 0.920 332 T HN 0.508 nan 8.240 nan 0.000 0.537 333 K N 3.009 123.408 120.400 -0.000 0.000 2.451 333 K HA 0.236 4.580 4.320 0.040 0.000 0.280 333 K C -0.971 175.606 176.600 -0.038 0.000 1.020 333 K CA -0.194 56.092 56.287 -0.001 0.000 1.008 333 K CB 0.280 32.783 32.500 0.005 0.000 0.917 333 K HN 0.302 nan 8.250 nan 0.000 0.478 334 V N 3.888 123.760 119.914 -0.070 0.000 2.487 334 V HA 0.247 4.391 4.120 0.040 0.000 0.298 334 V C -0.533 175.494 176.094 -0.112 0.000 1.028 334 V CA -0.822 61.423 62.300 -0.091 0.000 0.860 334 V CB 1.958 33.706 31.823 -0.125 0.000 0.991 334 V HN 0.856 nan 8.190 nan 0.000 0.427 335 T N 5.714 120.216 114.554 -0.086 0.000 2.779 335 T HA 0.503 4.877 4.350 0.040 0.000 0.280 335 T C 0.396 174.983 174.700 -0.188 0.000 0.987 335 T CA -0.205 61.825 62.100 -0.117 0.000 0.966 335 T CB 1.712 70.579 68.868 -0.002 0.000 0.933 335 T HN 0.329 nan 8.240 nan 0.000 0.442 336 L N 3.068 124.109 121.223 -0.304 0.000 2.362 336 L HA 0.507 4.871 4.340 0.040 0.000 0.204 336 L C 0.265 177.101 176.870 -0.057 0.000 1.060 336 L CA 1.003 55.698 54.840 -0.241 0.000 0.827 336 L CB 0.157 41.822 42.059 -0.656 0.000 1.027 336 L HN 0.591 nan 8.230 nan 0.000 0.474 337 I N -0.836 119.602 120.570 -0.220 0.000 2.478 337 I HA 0.623 4.817 4.170 0.040 0.000 0.287 337 I C 0.246 176.153 176.117 -0.350 0.000 1.042 337 I CA -0.377 60.788 61.300 -0.225 0.000 1.067 337 I CB 1.500 39.413 38.000 -0.144 0.000 1.233 337 I HN 0.188 nan 8.210 nan 0.000 0.431 338 G N 5.092 113.633 108.800 -0.431 0.000 2.270 338 G HA2 0.009 3.993 3.960 0.040 0.000 0.268 338 G HA3 0.009 3.993 3.960 0.040 0.000 0.268 338 G C -1.560 173.246 174.900 -0.156 0.000 1.312 338 G CA -0.966 43.984 45.100 -0.249 0.000 1.050 338 G HN 0.694 nan 8.290 nan 0.000 0.474 339 R N 0.338 120.953 120.500 0.192 0.000 2.460 339 R HA 0.683 5.047 4.340 0.040 0.000 0.303 339 R C -0.824 175.554 176.300 0.130 0.000 0.968 339 R CA -0.476 55.771 56.100 0.246 0.000 0.889 339 R CB 1.100 31.588 30.300 0.315 0.000 1.123 339 R HN 0.532 nan 8.270 nan 0.000 0.455 340 Q N 2.907 122.757 119.800 0.084 0.000 2.337 340 Q HA 0.296 4.660 4.340 0.040 0.000 0.264 340 Q C -0.116 175.909 176.000 0.041 0.000 1.007 340 Q CA -0.031 55.801 55.803 0.049 0.000 0.727 340 Q CB 2.166 30.914 28.738 0.017 0.000 1.256 340 Q HN 1.060 nan 8.270 nan 0.000 0.467 341 G N 3.139 111.962 108.800 0.039 0.000 2.561 341 G HA2 -0.337 3.647 3.960 0.040 0.000 0.289 341 G HA3 -0.337 3.647 3.960 0.040 0.000 0.289 341 G C 0.218 175.141 174.900 0.039 0.000 1.169 341 G CA 0.392 45.509 45.100 0.028 0.000 0.980 341 G HN 0.658 nan 8.290 nan 0.000 0.550 342 D N 1.965 122.383 120.400 0.030 0.000 2.347 342 D HA 0.160 4.824 4.640 0.040 0.000 0.213 342 D C 0.976 177.310 176.300 0.057 0.000 0.985 342 D CA 0.727 54.747 54.000 0.035 0.000 0.879 342 D CB 0.131 40.943 40.800 0.020 0.000 0.919 342 D HN 0.424 nan 8.370 nan 0.000 0.526 343 E N 0.140 120.376 120.200 0.059 0.000 2.277 343 E HA 0.245 4.619 4.350 0.040 0.000 0.274 343 E C -0.894 175.790 176.600 0.140 0.000 1.022 343 E CA -0.480 55.962 56.400 0.070 0.000 0.853 343 E CB 1.770 31.481 29.700 0.017 0.000 1.086 343 E HN 0.064 nan 8.360 nan 0.000 0.397 344 Y N 1.869 122.173 120.300 0.008 0.000 2.361 344 Y HA 0.360 4.934 4.550 0.039 0.000 0.328 344 Y C -1.175 174.745 175.900 0.033 0.000 1.044 344 Y CA -0.577 57.536 58.100 0.021 0.000 1.085 344 Y CB 0.844 39.318 38.460 0.024 0.000 1.194 344 Y HN 0.399 nan 8.280 nan 0.000 0.438 345 I N 6.260 126.488 120.570 -0.569 0.000 2.312 345 I HA 0.332 4.526 4.170 0.040 0.000 0.290 345 I C 0.043 175.794 176.117 -0.609 0.000 1.008 345 I CA -0.567 60.519 61.300 -0.357 0.000 1.226 345 I CB 1.231 39.166 38.000 -0.107 0.000 1.371 345 I HN 0.680 nan 8.210 nan 0.000 0.468 346 S N 4.609 120.171 115.700 -0.230 0.000 2.632 346 S HA 0.482 4.976 4.470 0.040 0.000 0.271 346 S C 1.205 175.804 174.600 -0.001 0.000 1.260 346 S CA -0.246 57.940 58.200 -0.024 0.000 1.010 346 S CB 1.886 65.230 63.200 0.240 0.000 0.965 346 S HN 0.701 nan 8.310 nan 0.000 0.534 347 A N 1.831 124.667 122.820 0.027 0.000 1.978 347 A HA -0.025 4.319 4.320 0.040 0.000 0.220 347 A C 2.151 179.735 177.584 0.001 0.000 1.170 347 A CA 2.092 54.132 52.037 0.005 0.000 0.636 347 A CB -1.808 17.207 19.000 0.025 0.000 0.810 347 A HN 0.899 nan 8.150 nan 0.000 0.448 348 T N -0.581 113.997 114.554 0.039 0.000 2.746 348 T HA -0.157 4.217 4.350 0.040 0.000 0.267 348 T C 1.851 176.572 174.700 0.036 0.000 1.039 348 T CA 1.506 63.629 62.100 0.039 0.000 1.142 348 T CB -0.205 68.697 68.868 0.057 0.000 0.866 348 T HN 0.736 nan 8.240 nan 0.000 0.444 349 E N 0.531 120.771 120.200 0.067 0.000 2.077 349 E HA -0.125 4.249 4.350 0.040 0.000 0.193 349 E C 2.207 178.836 176.600 0.048 0.000 0.989 349 E CA 0.965 57.437 56.400 0.121 0.000 0.800 349 E CB -0.071 29.747 29.700 0.197 0.000 0.746 349 E HN 0.265 nan 8.360 nan 0.000 0.452 350 V N 1.340 121.181 119.914 -0.122 0.000 2.295 350 V HA -0.281 3.863 4.120 0.040 0.000 0.246 350 V C 2.496 178.382 176.094 -0.348 0.000 1.049 350 V CA 1.851 63.830 62.300 -0.536 0.000 1.024 350 V CB -0.869 30.683 31.823 -0.452 0.000 0.648 350 V HN 0.443 nan 8.190 nan 0.000 0.447 351 A N -0.311 122.405 122.820 -0.174 0.000 1.877 351 A HA -0.264 4.080 4.320 0.040 0.000 0.216 351 A C 2.179 179.719 177.584 -0.073 0.000 1.186 351 A CA 2.006 53.975 52.037 -0.114 0.000 0.620 351 A CB -0.522 18.453 19.000 -0.042 0.000 0.822 351 A HN 0.627 nan 8.150 nan 0.000 0.443 352 E N -1.821 118.366 120.200 -0.023 0.000 2.110 352 E HA -0.218 4.156 4.350 0.040 0.000 0.193 352 E C 1.859 178.459 176.600 0.001 0.000 0.988 352 E CA 1.456 57.858 56.400 0.003 0.000 0.804 352 E CB -0.303 29.423 29.700 0.044 0.000 0.745 352 E HN 0.791 nan 8.360 nan 0.000 0.458 353 Y N 1.167 121.416 120.300 -0.085 0.000 2.224 353 Y HA -0.182 4.393 4.550 0.040 0.000 0.289 353 Y C 2.186 178.004 175.900 -0.138 0.000 1.146 353 Y CA 1.523 59.581 58.100 -0.069 0.000 1.182 353 Y CB 0.125 38.566 38.460 -0.032 0.000 0.983 353 Y HN -0.106 nan 8.280 nan 0.000 0.524 354 S N -0.463 115.182 115.700 -0.093 0.000 2.561 354 S HA 0.104 4.598 4.470 0.040 0.000 0.225 354 S C 1.376 175.886 174.600 -0.151 0.000 0.977 354 S CA 0.759 58.867 58.200 -0.153 0.000 0.926 354 S CB -0.594 62.482 63.200 -0.208 0.000 0.769 354 S HN 0.796 nan 8.310 nan 0.000 0.533 355 G N 1.501 110.221 108.800 -0.134 0.000 2.198 355 G HA2 -0.237 3.747 3.960 0.040 0.000 0.257 355 G HA3 -0.237 3.747 3.960 0.040 0.000 0.257 355 G C 0.114 174.965 174.900 -0.081 0.000 1.042 355 G CA 0.658 45.694 45.100 -0.106 0.000 0.791 355 G HN 0.571 nan 8.290 nan 0.000 0.502 356 T N -1.119 113.392 114.554 -0.072 0.000 2.572 356 T HA 0.784 5.158 4.350 0.040 0.000 0.274 356 T C 0.048 174.736 174.700 -0.019 0.000 0.949 356 T CA -0.007 62.062 62.100 -0.052 0.000 1.126 356 T CB 1.048 69.876 68.868 -0.067 0.000 1.478 356 T HN 1.126 nan 8.240 nan 0.000 0.492 357 I N 0.548 121.126 120.570 0.013 0.000 2.957 357 I HA 0.582 4.776 4.170 0.040 0.000 0.310 357 I C 1.017 177.198 176.117 0.105 0.000 1.063 357 I CA -1.187 60.163 61.300 0.083 0.000 1.033 357 I CB 1.974 40.067 38.000 0.156 0.000 1.230 357 I HN 0.715 nan 8.210 nan 0.000 0.447 358 N N 2.068 120.844 118.700 0.126 0.000 2.166 358 N HA -0.255 4.509 4.740 0.040 0.000 0.186 358 N C 1.336 176.892 175.510 0.078 0.000 1.019 358 N CA 1.651 54.736 53.050 0.060 0.000 0.856 358 N CB -0.980 37.517 38.487 0.016 0.000 0.993 358 N HN 0.788 nan 8.380 nan 0.000 0.426 359 Y N 0.815 121.128 120.300 0.022 0.000 2.102 359 Y HA -0.195 4.379 4.550 0.040 0.000 0.280 359 Y C 2.709 178.560 175.900 -0.081 0.000 1.178 359 Y CA 1.882 59.968 58.100 -0.023 0.000 1.146 359 Y CB -0.499 37.923 38.460 -0.064 0.000 0.968 359 Y HN 0.305 nan 8.280 nan 0.000 0.504 360 E N -0.181 120.090 120.200 0.119 0.000 2.158 360 E HA -0.141 4.233 4.350 0.040 0.000 0.191 360 E C 1.968 178.559 176.600 -0.014 0.000 0.982 360 E CA 0.789 57.199 56.400 0.016 0.000 0.823 360 E CB -0.023 29.671 29.700 -0.011 0.000 0.766 360 E HN 0.270 nan 8.360 nan 0.000 0.468 361 I N 2.234 122.792 120.570 -0.021 0.000 2.142 361 I HA -0.275 3.919 4.170 0.040 0.000 0.240 361 I C 2.666 178.768 176.117 -0.024 0.000 1.078 361 I CA 1.203 62.468 61.300 -0.058 0.000 1.343 361 I CB -1.277 36.673 38.000 -0.084 0.000 1.046 361 I HN 0.362 nan 8.210 nan 0.000 0.405 362 I N -1.234 119.331 120.570 -0.007 0.000 2.226 362 I HA -0.215 3.979 4.170 0.040 0.000 0.245 362 I C 2.277 178.387 176.117 -0.012 0.000 1.100 362 I CA 1.726 63.020 61.300 -0.010 0.000 1.374 362 I CB -1.300 36.714 38.000 0.024 0.000 1.057 362 I HN 0.022 nan 8.210 nan 0.000 0.413 363 T N 0.842 115.386 114.554 -0.017 0.000 2.951 363 T HA -0.068 4.306 4.350 0.040 0.000 0.268 363 T C 1.707 176.406 174.700 -0.003 0.000 1.073 363 T CA 1.792 63.874 62.100 -0.031 0.000 1.134 363 T CB -0.505 68.303 68.868 -0.101 0.000 0.884 363 T HN 0.680 nan 8.240 nan 0.000 0.479 364 T N -0.018 114.539 114.554 0.006 0.000 3.188 364 T HA 0.343 4.717 4.350 0.040 0.000 0.250 364 T C 0.559 175.299 174.700 0.067 0.000 1.077 364 T CA -0.294 61.825 62.100 0.032 0.000 0.967 364 T CB -0.803 68.075 68.868 0.017 0.000 1.006 364 T HN 0.295 nan 8.240 nan 0.000 0.552 365 I N 2.853 123.460 120.570 0.062 0.000 2.505 365 I HA 0.122 4.316 4.170 0.040 0.000 0.287 365 I C 0.931 177.124 176.117 0.127 0.000 1.104 365 I CA -0.317 61.036 61.300 0.088 0.000 1.387 365 I CB 0.522 38.547 38.000 0.041 0.000 1.404 365 I HN 0.197 nan 8.210 nan 0.000 0.528 366 S N 6.067 121.869 115.700 0.170 0.000 2.579 366 S HA 0.043 4.537 4.470 0.040 0.000 0.275 366 S C 1.242 176.051 174.600 0.347 0.000 1.345 366 S CA -0.454 57.904 58.200 0.262 0.000 1.031 366 S CB 0.389 63.755 63.200 0.275 0.000 0.892 366 S HN 0.525 nan 8.310 nan 0.000 0.529 367 F N 3.212 123.256 119.950 0.157 0.000 2.449 367 F HA 0.012 4.573 4.527 0.056 0.000 0.299 367 F C 1.931 177.866 175.800 0.225 0.000 1.092 367 F CA 0.386 58.540 58.000 0.257 0.000 1.446 367 F CB -0.115 39.006 39.000 0.201 0.000 1.084 367 F HN 0.492 nan 8.300 nan 0.000 0.567 368 R N 1.071 121.528 120.500 -0.072 0.000 2.189 368 R HA 0.027 4.391 4.340 0.040 0.000 0.223 368 R C 0.213 176.473 176.300 -0.067 0.000 1.092 368 R CA 0.550 56.525 56.100 -0.209 0.000 0.989 368 R CB -0.228 30.032 30.300 -0.067 0.000 0.876 368 R HN 0.212 nan 8.270 nan 0.000 0.457 369 V N 3.253 123.169 119.914 0.004 0.000 2.407 369 V HA 0.194 4.338 4.120 0.040 0.000 0.278 369 V C -2.162 173.879 176.094 -0.089 0.000 1.037 369 V CA -2.096 60.186 62.300 -0.030 0.000 0.900 369 V CB 1.360 33.177 31.823 -0.010 0.000 0.983 369 V HN -0.013 nan 8.190 nan 0.000 0.459 370 P HA 0.331 nan 4.420 nan 0.000 0.271 370 P C -0.640 176.486 177.300 -0.291 0.000 1.216 370 P CA -0.442 62.465 63.100 -0.320 0.000 0.776 370 P CB 0.567 31.840 31.700 -0.712 0.000 0.881 371 R N 2.403 122.732 120.500 -0.284 0.000 2.346 371 R HA 0.543 4.907 4.340 0.040 0.000 0.311 371 R C -0.335 175.703 176.300 -0.438 0.000 0.983 371 R CA -0.368 55.504 56.100 -0.381 0.000 0.880 371 R CB 0.380 30.420 30.300 -0.434 0.000 1.100 371 R HN 0.451 nan 8.270 nan 0.000 0.453 372 I N 3.874 124.179 120.570 -0.442 0.000 2.378 372 I HA 0.369 4.563 4.170 0.040 0.000 0.291 372 I C -0.694 175.162 176.117 -0.435 0.000 0.992 372 I CA -0.648 60.475 61.300 -0.295 0.000 1.154 372 I CB 1.124 39.041 38.000 -0.138 0.000 1.315 372 I HN 0.336 nan 8.210 nan 0.000 0.448 373 F N 6.340 126.308 119.950 0.030 0.000 2.427 373 F HA 0.500 5.027 4.527 0.000 0.000 0.346 373 F C -0.014 175.811 175.800 0.042 0.000 1.120 373 F CA -0.732 57.297 58.000 0.047 0.000 1.033 373 F CB 1.274 40.297 39.000 0.039 0.000 1.126 373 F HN 0.122 nan 8.300 nan 0.000 0.462 374 I N 3.416 124.091 120.570 0.175 0.000 2.404 374 I HA 0.505 4.699 4.170 0.040 0.000 0.293 374 I C -0.447 175.735 176.117 0.108 0.000 0.992 374 I CA -0.907 60.462 61.300 0.114 0.000 1.149 374 I CB 1.615 39.665 38.000 0.084 0.000 1.315 374 I HN 0.555 nan 8.210 nan 0.000 0.446 375 R N 5.545 126.086 120.500 0.068 0.000 2.515 375 R HA 0.437 4.801 4.340 0.040 0.000 0.291 375 R C -0.293 176.007 176.300 0.001 0.000 1.046 375 R CA -0.167 55.952 56.100 0.030 0.000 0.914 375 R CB 0.596 30.909 30.300 0.022 0.000 1.191 375 R HN 0.582 nan 8.270 nan 0.000 0.435 376 N N 3.105 121.793 118.700 -0.020 0.000 2.714 376 N HA -0.213 4.551 4.740 0.040 0.000 0.250 376 N C 0.498 176.004 175.510 -0.006 0.000 1.117 376 N CA 1.759 54.794 53.050 -0.026 0.000 0.719 376 N CB -1.095 37.368 38.487 -0.040 0.000 1.081 376 N HN 1.121 nan 8.380 nan 0.000 0.557 377 G N -2.682 106.123 108.800 0.009 0.000 2.179 377 G HA2 -0.221 3.763 3.960 0.040 0.000 0.260 377 G HA3 -0.221 3.763 3.960 0.040 0.000 0.260 377 G C 0.165 175.074 174.900 0.016 0.000 0.977 377 G CA 1.595 46.705 45.100 0.015 0.000 0.641 377 G HN 1.021 nan 8.290 nan 0.000 0.533 378 K N 0.281 120.690 120.400 0.015 0.000 2.156 378 K HA 0.876 5.220 4.320 0.040 0.000 0.250 378 K C 0.288 176.905 176.600 0.029 0.000 0.955 378 K CA -0.013 56.282 56.287 0.014 0.000 0.855 378 K CB 1.752 34.256 32.500 0.006 0.000 1.101 378 K HN 1.010 nan 8.250 nan 0.000 0.434 379 V N 2.738 122.666 119.914 0.023 0.000 2.508 379 V HA 0.119 4.263 4.120 0.040 0.000 0.281 379 V C 1.501 177.624 176.094 0.048 0.000 1.041 379 V CA 0.360 62.684 62.300 0.040 0.000 1.016 379 V CB 0.833 32.665 31.823 0.015 0.000 0.984 379 V HN 0.795 nan 8.190 nan 0.000 0.478 380 V N 0.773 120.737 119.914 0.082 0.000 3.523 380 V HA 0.607 4.751 4.120 0.040 0.000 0.255 380 V C 0.443 176.583 176.094 0.077 0.000 1.226 380 V CA 0.972 63.312 62.300 0.066 0.000 1.092 380 V CB -0.383 31.475 31.823 0.057 0.000 0.817 380 V HN 0.921 nan 8.190 nan 0.000 0.458 381 E N -0.743 119.542 120.200 0.142 0.000 2.380 381 E HA 0.717 5.091 4.350 0.040 0.000 0.281 381 E C -1.385 175.373 176.600 0.263 0.000 0.999 381 E CA -0.059 56.434 56.400 0.156 0.000 0.800 381 E CB 1.853 31.597 29.700 0.073 0.000 1.228 381 E HN 0.424 nan 8.360 nan 0.000 0.436 382 V N 2.021 122.042 119.914 0.178 0.000 2.540 382 V HA 0.684 4.828 4.120 0.040 0.000 0.302 382 V C -0.339 175.831 176.094 0.126 0.000 1.035 382 V CA -0.602 61.784 62.300 0.145 0.000 0.873 382 V CB 1.403 33.282 31.823 0.094 0.000 0.992 382 V HN 0.802 nan 8.190 nan 0.000 0.428 383 I N 4.205 124.845 120.570 0.116 0.000 2.382 383 I HA 0.424 4.618 4.170 0.040 0.000 0.286 383 I C -0.371 175.650 176.117 -0.161 0.000 1.002 383 I CA -0.345 60.942 61.300 -0.022 0.000 1.135 383 I CB 1.667 39.627 38.000 -0.065 0.000 1.288 383 I HN 0.533 nan 8.210 nan 0.000 0.448 384 N N 6.014 124.658 118.700 -0.092 0.000 2.626 384 N HA 0.231 4.995 4.740 0.040 0.000 0.242 384 N C 0.342 175.868 175.510 0.028 0.000 1.005 384 N CA -0.285 52.728 53.050 -0.063 0.000 0.905 384 N CB 0.447 38.949 38.487 0.025 0.000 1.128 384 N HN 0.431 nan 8.380 nan 0.000 0.512 385 Y N 1.822 122.166 120.300 0.073 0.000 2.315 385 Y HA -0.170 4.438 4.550 0.096 0.000 0.288 385 Y C 1.868 177.806 175.900 0.064 0.000 1.154 385 Y CA 0.739 58.911 58.100 0.120 0.000 1.229 385 Y CB 0.235 38.836 38.460 0.235 0.000 0.980 385 Y HN 0.471 nan 8.280 nan 0.000 0.540 386 L N -0.352 120.922 121.223 0.086 0.000 2.083 386 L HA -0.264 4.100 4.340 0.040 0.000 0.209 386 L C 1.710 178.637 176.870 0.095 0.000 1.083 386 L CA 1.439 56.285 54.840 0.010 0.000 0.752 386 L CB -0.678 41.337 42.059 -0.073 0.000 0.899 386 L HN 0.267 nan 8.230 nan 0.000 0.433 387 N N -0.087 118.682 118.700 0.114 0.000 2.348 387 N HA -0.182 4.582 4.740 0.040 0.000 0.185 387 N C 1.022 176.607 175.510 0.126 0.000 1.019 387 N CA 1.218 54.341 53.050 0.122 0.000 0.880 387 N CB 0.032 38.589 38.487 0.116 0.000 0.965 387 N HN 0.351 nan 8.380 nan 0.000 0.437 388 D N -0.621 119.872 120.400 0.156 0.000 2.379 388 D HA 0.126 4.790 4.640 0.040 0.000 0.208 388 D C 0.722 177.109 176.300 0.145 0.000 1.065 388 D CA -0.033 54.061 54.000 0.158 0.000 0.848 388 D CB 0.613 41.537 40.800 0.208 0.000 0.949 388 D HN 0.242 nan 8.370 nan 0.000 0.509 389 I N 0.000 120.660 120.570 0.149 0.000 2.984 389 I HA 0.000 4.194 4.170 0.040 0.000 0.288 389 I CA 0.000 61.380 61.300 0.133 0.000 1.566 389 I CB 0.000 38.087 38.000 0.146 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494