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 1wcm_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 0.001 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 E N 0.103 120.303 120.200 0.000 0.000 2.033 4 E HA 0.130 4.480 4.350 0.000 0.000 0.189 4 E C 0.965 177.567 176.600 0.004 0.000 0.979 4 E CA 0.993 57.394 56.400 0.002 0.000 0.802 4 E CB 0.383 30.084 29.700 0.001 0.000 0.763 4 E HN 0.315 nan 8.360 nan 0.000 0.449 5 G N 0.881 109.684 108.800 0.004 0.000 3.382 5 G HA2 0.147 4.107 3.960 0.000 0.000 0.183 5 G HA3 0.147 4.107 3.960 0.000 0.000 0.183 5 G C -2.441 172.466 174.900 0.011 0.000 1.246 5 G CA -0.599 44.506 45.100 0.008 0.000 0.828 5 G HN -0.053 nan 8.290 nan 0.000 0.728 6 P HA 0.036 nan 4.420 nan 0.000 0.253 6 P C -0.709 176.599 177.300 0.014 0.000 1.170 6 P CA 0.967 64.079 63.100 0.021 0.000 0.806 6 P CB 0.331 32.041 31.700 0.017 0.000 0.775 7 Q N 1.358 121.170 119.800 0.020 0.000 2.240 7 Q HA 0.649 4.989 4.340 0.000 0.000 0.260 7 Q C -0.225 175.787 176.000 0.019 0.000 1.018 7 Q CA -1.243 54.566 55.803 0.010 0.000 0.898 7 Q CB 1.967 30.711 28.738 0.010 0.000 1.301 7 Q HN 0.218 nan 8.270 nan 0.000 0.469 8 V N 0.288 120.204 119.914 0.003 0.000 3.074 8 V HA 0.465 4.585 4.120 0.000 0.000 0.314 8 V C -0.770 175.341 176.094 0.028 0.000 1.117 8 V CA -0.897 61.412 62.300 0.014 0.000 1.014 8 V CB 2.107 33.883 31.823 -0.079 0.000 1.057 8 V HN 0.692 nan 8.190 nan 0.000 0.438 9 K N 1.940 122.381 120.400 0.068 0.000 3.262 9 K HA 0.464 4.784 4.320 0.000 0.000 0.166 9 K C -0.819 175.847 176.600 0.110 0.000 1.091 9 K CA -0.349 55.983 56.287 0.075 0.000 0.798 9 K CB 0.884 33.434 32.500 0.084 0.000 0.953 9 K HN 0.563 nan 8.250 nan 0.000 0.588 10 I N 1.816 122.445 120.570 0.099 0.000 3.089 10 I HA -0.274 3.896 4.170 0.000 0.000 0.321 10 I C 1.252 177.446 176.117 0.128 0.000 1.222 10 I CA 0.860 62.245 61.300 0.141 0.000 1.452 10 I CB -0.080 37.965 38.000 0.074 0.000 1.321 10 I HN 0.349 nan 8.210 nan 0.000 0.539 11 R N 4.871 125.453 120.500 0.138 0.000 1.832 11 R HA 0.277 4.617 4.340 0.000 0.000 0.134 11 R C 0.185 176.544 176.300 0.099 0.000 0.929 11 R CA -0.799 55.367 56.100 0.110 0.000 1.715 11 R CB 0.131 30.468 30.300 0.062 0.000 1.392 11 R HN 0.560 nan 8.270 nan 0.000 0.655 12 E N -0.046 120.204 120.200 0.083 0.000 2.485 12 E HA 0.146 4.496 4.350 0.000 0.000 0.266 12 E C -0.894 175.752 176.600 0.077 0.000 1.137 12 E CA 0.462 56.905 56.400 0.071 0.000 1.010 12 E CB 0.362 30.096 29.700 0.058 0.000 0.986 12 E HN 0.510 nan 8.360 nan 0.000 0.460 13 A N 1.224 124.083 122.820 0.064 0.000 2.534 13 A HA 0.433 4.753 4.320 0.000 0.000 0.300 13 A C -0.510 177.103 177.584 0.048 0.000 1.054 13 A CA -0.329 51.747 52.037 0.065 0.000 0.858 13 A CB 0.916 19.956 19.000 0.066 0.000 1.333 13 A HN 0.545 nan 8.150 nan 0.000 0.391 14 S N 1.727 117.455 115.700 0.046 0.000 3.379 14 S HA 0.570 5.040 4.470 0.000 0.000 0.273 14 S C 0.898 175.517 174.600 0.033 0.000 1.027 14 S CA 0.222 58.443 58.200 0.035 0.000 1.098 14 S CB 0.843 64.062 63.200 0.032 0.000 1.317 14 S HN 0.776 nan 8.310 nan 0.000 0.715 15 K N -0.192 120.224 120.400 0.027 0.000 2.352 15 K HA 0.187 4.507 4.320 0.000 0.000 0.194 15 K C 0.005 176.622 176.600 0.028 0.000 1.038 15 K CA 0.578 56.879 56.287 0.024 0.000 1.023 15 K CB 0.059 32.569 32.500 0.017 0.000 0.840 15 K HN 0.485 nan 8.250 nan 0.000 0.519 16 D N -0.369 120.050 120.400 0.032 0.000 2.479 16 D HA 0.114 4.754 4.640 0.000 0.000 0.221 16 D C -0.145 176.181 176.300 0.043 0.000 1.104 16 D CA 0.123 54.144 54.000 0.034 0.000 0.849 16 D CB 0.569 41.386 40.800 0.027 0.000 1.072 16 D HN 0.093 nan 8.370 nan 0.000 0.502 17 N N -0.149 118.581 118.700 0.050 0.000 2.509 17 N HA 0.434 5.174 4.740 0.000 0.000 0.280 17 N C -0.915 174.647 175.510 0.086 0.000 1.306 17 N CA -0.464 52.623 53.050 0.062 0.000 0.782 17 N CB 3.378 41.895 38.487 0.049 0.000 1.493 17 N HN -0.343 nan 8.380 nan 0.000 0.498 18 V N 0.847 120.834 119.914 0.121 0.000 3.076 18 V HA 0.024 4.144 4.120 0.000 0.000 0.374 18 V C -0.530 175.721 176.094 0.262 0.000 1.303 18 V CA -0.637 61.777 62.300 0.190 0.000 1.602 18 V CB 0.622 32.583 31.823 0.229 0.000 1.167 18 V HN 0.589 nan 8.190 nan 0.000 0.596 19 D N 2.826 123.304 120.400 0.130 0.000 2.571 19 D HA 0.204 4.845 4.640 0.000 0.000 0.231 19 D C -0.319 176.080 176.300 0.165 0.000 1.133 19 D CA 0.994 55.023 54.000 0.049 0.000 0.862 19 D CB 0.533 41.346 40.800 0.023 0.000 1.179 19 D HN 0.393 nan 8.370 nan 0.000 0.474 20 F N 0.871 120.821 119.950 -0.000 0.000 2.817 20 F HA 0.547 5.074 4.527 0.000 0.000 0.317 20 F C -1.710 174.063 175.800 -0.045 0.000 1.168 20 F CA -1.208 56.784 58.000 -0.014 0.000 0.911 20 F CB 0.797 39.797 39.000 -0.001 0.000 1.337 20 F HN 0.093 nan 8.300 nan 0.000 0.464 21 I N 2.633 123.396 120.570 0.323 0.000 2.439 21 I HA 0.387 4.557 4.170 0.000 0.000 0.285 21 I C -1.370 174.877 176.117 0.216 0.000 1.021 21 I CA -0.667 60.682 61.300 0.082 0.000 1.091 21 I CB 1.846 39.798 38.000 -0.079 0.000 1.242 21 I HN 0.541 nan 8.210 nan 0.000 0.439 22 L N 6.863 128.209 121.223 0.206 0.000 2.260 22 L HA 0.396 4.736 4.340 0.000 0.000 0.289 22 L C -0.001 176.969 176.870 0.167 0.000 1.057 22 L CA 0.291 55.271 54.840 0.235 0.000 0.811 22 L CB 0.895 43.121 42.059 0.278 0.000 1.184 22 L HN 0.655 nan 8.230 nan 0.000 0.429 23 S N 2.574 118.340 115.700 0.109 0.000 2.513 23 S HA 0.494 4.964 4.470 0.000 0.000 0.299 23 S C -0.224 174.425 174.600 0.082 0.000 1.087 23 S CA -0.929 57.314 58.200 0.072 0.000 1.012 23 S CB 1.487 64.697 63.200 0.017 0.000 1.044 23 S HN 0.669 nan 8.310 nan 0.000 0.485 24 N N -0.172 118.577 118.700 0.082 0.000 2.663 24 N HA -0.152 4.589 4.740 0.000 0.000 0.263 24 N C -0.544 175.020 175.510 0.089 0.000 1.109 24 N CA 0.841 53.934 53.050 0.071 0.000 0.701 24 N CB -1.654 36.856 38.487 0.039 0.000 0.879 24 N HN 1.333 nan 8.380 nan 0.000 0.550 25 V N -2.332 117.670 119.914 0.147 0.000 3.226 25 V HA 0.738 4.858 4.120 0.000 0.000 0.304 25 V C -0.293 175.884 176.094 0.138 0.000 1.336 25 V CA -1.052 61.307 62.300 0.099 0.000 1.066 25 V CB 1.913 33.754 31.823 0.029 0.000 1.087 25 V HN 0.205 nan 8.190 nan 0.000 0.451 26 D N 0.425 120.862 120.400 0.061 0.000 2.193 26 D HA 0.542 5.183 4.640 0.000 0.000 0.249 26 D C 0.761 177.091 176.300 0.050 0.000 1.034 26 D CA -0.471 53.579 54.000 0.083 0.000 0.902 26 D CB 1.907 42.732 40.800 0.043 0.000 1.182 26 D HN 0.679 nan 8.370 nan 0.000 0.436 27 L N 2.823 124.145 121.223 0.164 0.000 1.956 27 L HA -0.231 4.109 4.340 0.000 0.000 0.216 27 L C 2.044 178.904 176.870 -0.017 0.000 1.073 27 L CA 2.420 57.336 54.840 0.126 0.000 0.762 27 L CB -0.919 41.263 42.059 0.205 0.000 0.889 27 L HN 0.573 nan 8.230 nan 0.000 0.433 28 A N -0.471 122.362 122.820 0.021 0.000 1.916 28 A HA -0.450 3.870 4.320 0.000 0.000 0.224 28 A C 2.479 180.036 177.584 -0.045 0.000 1.366 28 A CA 3.393 55.427 52.037 -0.005 0.000 0.692 28 A CB -1.153 17.850 19.000 0.005 0.000 0.841 28 A HN 0.722 nan 8.150 nan 0.000 0.480 29 M N -0.692 118.871 119.600 -0.062 0.000 2.108 29 M HA -0.129 4.351 4.480 0.000 0.000 0.261 29 M C 2.223 178.449 176.300 -0.123 0.000 1.066 29 M CA 2.105 57.358 55.300 -0.080 0.000 1.107 29 M CB -0.332 32.225 32.600 -0.072 0.000 1.356 29 M HN 0.495 nan 8.290 nan 0.000 0.406 30 A N 0.506 123.172 122.820 -0.256 0.000 1.842 30 A HA -0.277 4.043 4.320 0.000 0.000 0.217 30 A C 1.883 179.448 177.584 -0.031 0.000 1.206 30 A CA 2.450 54.333 52.037 -0.256 0.000 0.630 30 A CB -1.449 17.131 19.000 -0.701 0.000 0.839 30 A HN 0.691 nan 8.150 nan 0.000 0.447 31 N N -0.249 118.405 118.700 -0.077 0.000 2.018 31 N HA -0.156 4.584 4.740 0.000 0.000 0.196 31 N C 1.888 177.327 175.510 -0.117 0.000 1.043 31 N CA 2.125 55.047 53.050 -0.213 0.000 0.856 31 N CB -0.332 38.022 38.487 -0.222 0.000 1.042 31 N HN 0.380 nan 8.380 nan 0.000 0.423 32 S N 0.152 115.807 115.700 -0.076 0.000 2.390 32 S HA -0.243 4.227 4.470 0.000 0.000 0.234 32 S C 1.719 176.298 174.600 -0.035 0.000 1.063 32 S CA 1.572 59.743 58.200 -0.048 0.000 1.108 32 S CB -0.817 62.361 63.200 -0.035 0.000 0.975 32 S HN 0.429 nan 8.310 nan 0.000 0.442 33 L N 2.307 123.516 121.223 -0.024 0.000 1.955 33 L HA -0.118 4.222 4.340 0.000 0.000 0.213 33 L C 2.318 179.195 176.870 0.012 0.000 1.072 33 L CA 2.365 57.209 54.840 0.007 0.000 0.755 33 L CB -1.197 40.882 42.059 0.033 0.000 0.888 33 L HN 0.300 nan 8.230 nan 0.000 0.432 34 R N -0.315 120.190 120.500 0.008 0.000 2.196 34 R HA -0.318 4.022 4.340 0.000 0.000 0.244 34 R C 2.299 178.586 176.300 -0.021 0.000 1.121 34 R CA 2.975 59.070 56.100 -0.008 0.000 0.930 34 R CB -0.476 29.744 30.300 -0.134 0.000 0.890 34 R HN 0.518 nan 8.270 nan 0.000 0.435 35 R N -0.065 120.404 120.500 -0.052 0.000 2.094 35 R HA -0.141 4.200 4.340 0.000 0.000 0.239 35 R C 2.442 178.740 176.300 -0.003 0.000 1.137 35 R CA 1.994 58.075 56.100 -0.032 0.000 0.943 35 R CB -0.920 29.356 30.300 -0.041 0.000 0.850 35 R HN 0.172 nan 8.270 nan 0.000 0.433 36 V N 2.005 121.919 119.914 0.001 0.000 2.278 36 V HA -0.335 3.785 4.120 0.000 0.000 0.251 36 V C 2.547 178.657 176.094 0.026 0.000 1.062 36 V CA 2.213 64.522 62.300 0.013 0.000 1.038 36 V CB -0.587 31.243 31.823 0.012 0.000 0.646 36 V HN 0.339 nan 8.190 nan 0.000 0.447 37 M N -0.884 118.735 119.600 0.033 0.000 2.080 37 M HA -0.184 4.297 4.480 0.000 0.000 0.260 37 M C 2.225 178.552 176.300 0.045 0.000 1.068 37 M CA 2.119 57.446 55.300 0.046 0.000 1.109 37 M CB -0.597 32.041 32.600 0.063 0.000 1.342 37 M HN 0.289 nan 8.290 nan 0.000 0.405 38 I N -0.048 120.545 120.570 0.037 0.000 2.142 38 I HA -0.252 3.919 4.170 0.000 0.000 0.240 38 I C 2.522 178.670 176.117 0.051 0.000 1.078 38 I CA 1.635 62.959 61.300 0.039 0.000 1.343 38 I CB -0.499 37.516 38.000 0.024 0.000 1.046 38 I HN 0.279 nan 8.210 nan 0.000 0.405 39 A N -0.364 122.485 122.820 0.048 0.000 2.085 39 A HA 0.080 4.400 4.320 0.000 0.000 0.208 39 A C 1.675 179.300 177.584 0.069 0.000 1.191 39 A CA 0.192 52.268 52.037 0.064 0.000 0.799 39 A CB -0.015 19.017 19.000 0.053 0.000 0.877 39 A HN 0.392 nan 8.150 nan 0.000 0.473 40 E N -0.355 119.876 120.200 0.051 0.000 2.558 40 E HA 0.300 4.650 4.350 0.000 0.000 0.205 40 E C -0.731 175.893 176.600 0.040 0.000 1.006 40 E CA -0.261 56.167 56.400 0.046 0.000 0.961 40 E CB 0.537 30.257 29.700 0.033 0.000 1.044 40 E HN 0.500 nan 8.360 nan 0.000 0.465 41 I N 3.355 123.950 120.570 0.042 0.000 2.396 41 I HA 0.136 4.306 4.170 0.000 0.000 0.289 41 I C -2.236 173.888 176.117 0.012 0.000 1.056 41 I CA -2.305 59.012 61.300 0.028 0.000 1.365 41 I CB 0.651 38.670 38.000 0.033 0.000 1.407 41 I HN -0.250 nan 8.210 nan 0.000 0.509 42 P HA 0.104 nan 4.420 nan 0.000 0.265 42 P C -0.597 176.647 177.300 -0.093 0.000 1.193 42 P CA 0.281 63.315 63.100 -0.111 0.000 0.765 42 P CB 0.684 32.288 31.700 -0.160 0.000 0.823 43 T N 1.868 116.354 114.554 -0.114 0.000 2.681 43 T HA 0.602 4.952 4.350 0.000 0.000 0.296 43 T C -1.006 173.693 174.700 -0.002 0.000 1.157 43 T CA -0.548 61.549 62.100 -0.004 0.000 1.025 43 T CB 0.821 69.766 68.868 0.127 0.000 1.441 43 T HN 0.248 nan 8.240 nan 0.000 0.504 44 L N 0.351 121.644 121.223 0.117 0.000 2.323 44 L HA 0.946 5.286 4.340 0.000 0.000 0.265 44 L C -1.415 175.630 176.870 0.292 0.000 1.012 44 L CA -0.450 54.487 54.840 0.162 0.000 0.820 44 L CB 1.606 43.702 42.059 0.062 0.000 1.334 44 L HN 0.969 nan 8.230 nan 0.000 0.427 45 A N 3.240 126.263 122.820 0.338 0.000 2.550 45 A HA 0.411 4.731 4.320 0.000 0.000 0.295 45 A C -1.293 176.395 177.584 0.173 0.000 1.001 45 A CA -0.707 51.444 52.037 0.188 0.000 0.660 45 A CB 0.292 19.292 19.000 0.000 0.000 1.308 45 A HN 0.641 nan 8.150 nan 0.000 0.426 46 I N 0.861 121.460 120.570 0.049 0.000 2.710 46 I HA 0.159 4.329 4.170 0.000 0.000 0.286 46 I C 0.550 176.695 176.117 0.048 0.000 1.181 46 I CA 1.028 62.359 61.300 0.052 0.000 1.430 46 I CB 0.647 38.654 38.000 0.012 0.000 1.367 46 I HN 0.812 nan 8.210 nan 0.000 0.577 47 D N 3.009 123.478 120.400 0.114 0.000 2.615 47 D HA 0.132 4.772 4.640 0.000 0.000 0.274 47 D C -0.579 175.792 176.300 0.117 0.000 1.512 47 D CA 0.057 54.139 54.000 0.136 0.000 0.803 47 D CB 0.621 41.610 40.800 0.316 0.000 1.182 47 D HN 0.364 nan 8.370 nan 0.000 0.473 48 S N 0.075 115.830 115.700 0.091 0.000 2.550 48 S HA 0.383 4.853 4.470 0.000 0.000 0.274 48 S C -1.790 172.847 174.600 0.062 0.000 1.110 48 S CA -0.553 57.691 58.200 0.075 0.000 1.013 48 S CB 0.648 63.898 63.200 0.083 0.000 1.152 48 S HN -0.066 nan 8.310 nan 0.000 0.450 49 V N 4.719 124.662 119.914 0.048 0.000 2.409 49 V HA 0.513 4.633 4.120 0.000 0.000 0.291 49 V C 0.202 176.315 176.094 0.032 0.000 1.020 49 V CA -0.589 61.735 62.300 0.039 0.000 0.848 49 V CB 1.573 33.417 31.823 0.036 0.000 0.990 49 V HN 0.881 nan 8.190 nan 0.000 0.430 50 E N 3.672 123.890 120.200 0.031 0.000 2.206 50 E HA 0.303 4.653 4.350 0.000 0.000 0.244 50 E C -0.610 175.999 176.600 0.016 0.000 1.055 50 E CA -0.381 56.033 56.400 0.024 0.000 0.970 50 E CB 0.953 30.671 29.700 0.029 0.000 1.256 50 E HN 0.602 nan 8.360 nan 0.000 0.456 51 V N 3.811 123.732 119.914 0.013 0.000 2.452 51 V HA -0.103 4.017 4.120 0.000 0.000 0.286 51 V C 1.422 177.515 176.094 -0.001 0.000 0.995 51 V CA 0.819 63.121 62.300 0.005 0.000 1.116 51 V CB 0.658 32.484 31.823 0.005 0.000 0.954 51 V HN 0.706 nan 8.190 nan 0.000 0.473 52 E N 3.619 123.816 120.200 -0.006 0.000 2.075 52 E HA 0.007 4.357 4.350 0.000 0.000 0.190 52 E C 0.218 176.805 176.600 -0.022 0.000 0.969 52 E CA 0.925 57.319 56.400 -0.010 0.000 0.815 52 E CB 0.534 30.229 29.700 -0.009 0.000 0.776 52 E HN 0.732 nan 8.360 nan 0.000 0.457 53 T N 0.223 114.757 114.554 -0.033 0.000 2.993 53 T HA 0.404 4.754 4.350 0.000 0.000 0.312 53 T C -1.398 173.265 174.700 -0.061 0.000 1.115 53 T CA -0.875 61.194 62.100 -0.051 0.000 1.027 53 T CB 1.556 70.380 68.868 -0.073 0.000 1.116 53 T HN 0.226 nan 8.240 nan 0.000 0.464 54 N N 0.044 118.707 118.700 -0.061 0.000 2.452 54 N HA 0.462 5.202 4.740 0.000 0.000 0.277 54 N C -0.297 175.176 175.510 -0.061 0.000 1.078 54 N CA -0.606 52.407 53.050 -0.061 0.000 0.947 54 N CB 1.664 40.128 38.487 -0.038 0.000 1.655 54 N HN 0.397 nan 8.380 nan 0.000 0.490 55 T N 0.177 114.688 114.554 -0.072 0.000 2.986 55 T HA 0.166 4.516 4.350 0.000 0.000 0.264 55 T C 0.269 174.939 174.700 -0.049 0.000 0.964 55 T CA 0.186 62.249 62.100 -0.060 0.000 0.895 55 T CB -0.068 68.754 68.868 -0.077 0.000 1.163 55 T HN 0.633 nan 8.240 nan 0.000 0.517 56 T N 2.244 116.764 114.554 -0.057 0.000 2.576 56 T HA 0.034 4.384 4.350 0.000 0.000 0.351 56 T C 1.719 176.393 174.700 -0.044 0.000 1.066 56 T CA 0.147 62.212 62.100 -0.059 0.000 1.046 56 T CB 0.324 69.143 68.868 -0.082 0.000 0.999 56 T HN 0.030 nan 8.240 nan 0.000 0.544 57 V N -0.842 119.041 119.914 -0.052 0.000 3.590 57 V HA 0.184 4.304 4.120 0.000 0.000 0.265 57 V C 0.757 176.839 176.094 -0.020 0.000 1.239 57 V CA 0.248 62.531 62.300 -0.028 0.000 1.117 57 V CB -0.564 31.242 31.823 -0.028 0.000 0.818 57 V HN 0.525 nan 8.190 nan 0.000 0.451 58 L N 1.892 123.065 121.223 -0.084 0.000 2.305 58 L HA 0.597 4.937 4.340 0.000 0.000 0.281 58 L C 0.602 177.491 176.870 0.031 0.000 1.085 58 L CA 0.286 55.052 54.840 -0.123 0.000 0.813 58 L CB 0.952 42.760 42.059 -0.418 0.000 1.157 58 L HN 0.280 nan 8.230 nan 0.000 0.436 59 A N 3.010 125.949 122.820 0.197 0.000 2.351 59 A HA 0.235 4.555 4.320 0.000 0.000 0.257 59 A C 0.940 178.611 177.584 0.145 0.000 1.087 59 A CA -0.369 51.754 52.037 0.143 0.000 0.798 59 A CB 0.242 19.323 19.000 0.136 0.000 1.033 59 A HN 0.859 nan 8.150 nan 0.000 0.488 60 D N 1.007 121.455 120.400 0.079 0.000 2.633 60 D HA -0.308 4.332 4.640 0.000 0.000 0.206 60 D C 1.817 178.177 176.300 0.100 0.000 1.055 60 D CA 2.355 56.393 54.000 0.064 0.000 0.903 60 D CB -0.172 40.651 40.800 0.038 0.000 1.115 60 D HN 0.837 nan 8.370 nan 0.000 0.479 61 E N 0.570 120.825 120.200 0.093 0.000 2.393 61 E HA -0.228 4.122 4.350 0.000 0.000 0.201 61 E C 1.937 178.644 176.600 0.178 0.000 1.025 61 E CA 0.671 57.128 56.400 0.095 0.000 0.856 61 E CB -0.632 29.091 29.700 0.038 0.000 0.771 61 E HN 0.571 nan 8.360 nan 0.000 0.526 62 F N 1.205 121.173 119.950 0.030 0.000 2.037 62 F HA -0.081 4.446 4.527 0.000 0.000 0.291 62 F C 2.431 178.263 175.800 0.055 0.000 1.137 62 F CA 0.763 58.792 58.000 0.049 0.000 1.178 62 F CB -0.044 38.970 39.000 0.023 0.000 0.995 62 F HN -0.144 nan 8.300 nan 0.000 0.472 63 I N 0.967 121.674 120.570 0.229 0.000 2.113 63 I HA -0.451 3.719 4.170 0.000 0.000 0.242 63 I C 2.721 178.897 176.117 0.098 0.000 1.057 63 I CA 1.409 62.738 61.300 0.049 0.000 1.314 63 I CB -1.117 36.878 38.000 -0.009 0.000 1.022 63 I HN 0.342 nan 8.210 nan 0.000 0.408 64 A N 0.561 123.450 122.820 0.116 0.000 1.870 64 A HA -0.425 3.895 4.320 0.000 0.000 0.219 64 A C 2.200 179.866 177.584 0.135 0.000 1.286 64 A CA 2.816 54.914 52.037 0.102 0.000 0.682 64 A CB -1.464 17.596 19.000 0.099 0.000 0.844 64 A HN 0.648 nan 8.150 nan 0.000 0.460 65 H N 0.461 119.576 119.070 0.074 0.000 2.325 65 H HA -0.204 4.352 4.556 0.000 0.000 0.293 65 H C 2.176 177.529 175.328 0.042 0.000 1.106 65 H CA 2.560 58.643 56.048 0.060 0.000 1.247 65 H CB -0.283 29.526 29.762 0.078 0.000 1.359 65 H HN 0.572 nan 8.280 nan 0.000 0.488 66 R N 0.034 120.507 120.500 -0.044 0.000 2.082 66 R HA -0.126 4.214 4.340 0.000 0.000 0.234 66 R C 2.737 178.959 176.300 -0.131 0.000 1.136 66 R CA 1.735 57.736 56.100 -0.165 0.000 0.935 66 R CB -0.806 29.455 30.300 -0.064 0.000 0.842 66 R HN 0.360 nan 8.270 nan 0.000 0.430 67 L N 0.493 121.682 121.223 -0.057 0.000 2.137 67 L HA -0.186 4.154 4.340 0.000 0.000 0.213 67 L C 2.583 179.413 176.870 -0.068 0.000 1.085 67 L CA 1.605 56.418 54.840 -0.045 0.000 0.760 67 L CB -1.181 40.871 42.059 -0.012 0.000 0.893 67 L HN 0.434 nan 8.230 nan 0.000 0.434 68 G N 0.168 108.916 108.800 -0.087 0.000 2.404 68 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 68 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 68 G C 1.510 176.284 174.900 -0.211 0.000 1.174 68 G CA 0.325 45.339 45.100 -0.143 0.000 0.780 68 G HN 0.122 nan 8.290 nan 0.000 0.537 69 L N 1.157 122.237 121.223 -0.237 0.000 2.042 69 L HA 0.070 4.410 4.340 0.000 0.000 0.210 69 L C 1.544 178.326 176.870 -0.147 0.000 1.076 69 L CA 0.502 55.203 54.840 -0.232 0.000 0.749 69 L CB -0.624 41.274 42.059 -0.268 0.000 0.893 69 L HN 0.162 nan 8.230 nan 0.000 0.432 70 I N 2.860 123.363 120.570 -0.112 0.000 2.978 70 I HA -0.084 4.086 4.170 0.000 0.000 0.293 70 I C -1.660 174.431 176.117 -0.043 0.000 1.218 70 I CA -0.908 60.356 61.300 -0.060 0.000 1.393 70 I CB -0.324 37.653 38.000 -0.039 0.000 1.394 70 I HN 0.095 nan 8.210 nan 0.000 0.541 71 P HA 0.161 nan 4.420 nan 0.000 0.268 71 P C -0.865 176.446 177.300 0.019 0.000 1.205 71 P CA 0.102 63.200 63.100 -0.003 0.000 0.771 71 P CB 1.088 32.791 31.700 0.004 0.000 0.858 72 L N 1.048 122.292 121.223 0.035 0.000 2.333 72 L HA 0.414 4.754 4.340 0.000 0.000 0.263 72 L C 0.414 177.318 176.870 0.057 0.000 1.014 72 L CA -1.262 53.607 54.840 0.048 0.000 0.820 72 L CB 1.670 43.755 42.059 0.044 0.000 1.352 72 L HN 0.265 nan 8.230 nan 0.000 0.421 73 Q N 1.089 120.931 119.800 0.070 0.000 2.337 73 Q HA 0.309 4.649 4.340 0.000 0.000 0.270 73 Q C -0.614 175.415 176.000 0.048 0.000 1.002 73 Q CA 0.271 56.117 55.803 0.072 0.000 0.888 73 Q CB 0.871 29.681 28.738 0.119 0.000 1.222 73 Q HN 0.567 nan 8.270 nan 0.000 0.400 74 S N 3.163 118.886 115.700 0.038 0.000 2.680 74 S HA 0.210 4.680 4.470 0.000 0.000 0.153 74 S C 0.107 174.714 174.600 0.011 0.000 1.224 74 S CA -0.564 57.648 58.200 0.020 0.000 1.197 74 S CB -0.320 62.895 63.200 0.025 0.000 1.634 74 S HN 0.799 nan 8.310 nan 0.000 0.422 75 M N 1.127 120.735 119.600 0.013 0.000 2.552 75 M HA 0.210 4.690 4.480 0.000 0.000 0.264 75 M C 0.214 176.513 176.300 -0.002 0.000 1.159 75 M CA 1.220 56.525 55.300 0.008 0.000 1.176 75 M CB 0.325 32.933 32.600 0.013 0.000 1.327 75 M HN 0.258 nan 8.290 nan 0.000 0.481 76 D N 0.780 121.179 120.400 -0.003 0.000 2.339 76 D HA 0.022 4.662 4.640 0.000 0.000 0.217 76 D C 1.801 178.085 176.300 -0.027 0.000 1.050 76 D CA 0.142 54.136 54.000 -0.010 0.000 0.856 76 D CB 0.153 40.951 40.800 -0.004 0.000 0.922 76 D HN 0.306 nan 8.370 nan 0.000 0.518 77 I N 1.780 122.328 120.570 -0.037 0.000 2.188 77 I HA -0.334 3.836 4.170 0.000 0.000 0.246 77 I C 1.489 177.553 176.117 -0.089 0.000 1.033 77 I CA 1.580 62.837 61.300 -0.073 0.000 1.307 77 I CB -0.687 37.261 38.000 -0.086 0.000 1.005 77 I HN 0.155 nan 8.210 nan 0.000 0.421 78 E N 0.404 120.566 120.200 -0.064 0.000 2.453 78 E HA -0.194 4.156 4.350 0.000 0.000 0.207 78 E C 0.942 177.521 176.600 -0.035 0.000 1.212 78 E CA 0.210 56.579 56.400 -0.051 0.000 0.959 78 E CB -0.326 29.357 29.700 -0.029 0.000 0.957 78 E HN 0.697 nan 8.360 nan 0.000 0.540 79 Q N -0.321 119.455 119.800 -0.040 0.000 1.986 79 Q HA 0.176 4.516 4.340 0.000 0.000 0.225 79 Q C -0.640 175.345 176.000 -0.025 0.000 0.836 79 Q CA -0.293 55.497 55.803 -0.022 0.000 1.008 79 Q CB 0.208 28.939 28.738 -0.012 0.000 1.253 79 Q HN 0.028 nan 8.270 nan 0.000 0.415 80 L N 1.591 122.784 121.223 -0.050 0.000 2.442 80 L HA 0.481 4.822 4.340 0.000 0.000 0.261 80 L C -0.634 176.197 176.870 -0.066 0.000 1.000 80 L CA -0.250 54.560 54.840 -0.050 0.000 0.882 80 L CB 1.498 43.517 42.059 -0.066 0.000 1.207 80 L HN 0.172 nan 8.230 nan 0.000 0.443 81 E N 3.029 123.225 120.200 -0.007 0.000 2.467 81 E HA -0.039 4.311 4.350 0.000 0.000 0.264 81 E C -0.967 175.664 176.600 0.052 0.000 1.020 81 E CA 0.477 56.902 56.400 0.042 0.000 0.945 81 E CB 0.381 30.127 29.700 0.077 0.000 0.942 81 E HN 0.430 nan 8.360 nan 0.000 0.449 82 Y N 1.573 121.844 120.300 -0.048 0.000 2.526 82 Y HA -0.090 4.460 4.550 0.000 0.000 0.330 82 Y C 1.749 177.620 175.900 -0.048 0.000 1.156 82 Y CA 0.232 58.291 58.100 -0.069 0.000 1.419 82 Y CB 0.717 39.120 38.460 -0.096 0.000 1.250 82 Y HN 0.557 nan 8.280 nan 0.000 0.540 83 S N 2.708 118.486 115.700 0.130 0.000 2.412 83 S HA -0.382 4.088 4.470 0.000 0.000 0.246 83 S C 1.962 176.580 174.600 0.030 0.000 1.073 83 S CA 2.295 60.544 58.200 0.082 0.000 1.186 83 S CB -0.450 62.801 63.200 0.084 0.000 1.084 83 S HN 0.839 nan 8.310 nan 0.000 0.434 84 R N 1.304 121.808 120.500 0.007 0.000 2.388 84 R HA -0.123 4.218 4.340 0.000 0.000 0.233 84 R C 0.611 176.841 176.300 -0.117 0.000 1.156 84 R CA 1.828 57.889 56.100 -0.064 0.000 1.036 84 R CB -0.426 29.816 30.300 -0.096 0.000 0.847 84 R HN 0.344 nan 8.270 nan 0.000 0.483 85 D N -0.366 119.982 120.400 -0.086 0.000 2.455 85 D HA 0.029 4.670 4.640 0.000 0.000 0.228 85 D C 0.029 176.208 176.300 -0.201 0.000 1.070 85 D CA 0.023 53.932 54.000 -0.152 0.000 0.881 85 D CB -0.025 40.740 40.800 -0.059 0.000 1.087 85 D HN 0.214 nan 8.370 nan 0.000 0.498 86 C N 2.046 121.309 119.300 -0.061 0.000 2.651 86 C HA 0.094 4.554 4.460 0.000 0.000 0.410 86 C C 1.473 176.457 174.990 -0.010 0.000 1.372 86 C CA -0.423 58.613 59.018 0.030 0.000 1.707 86 C CB -1.719 26.069 27.740 0.081 0.000 2.501 86 C HN 0.132 nan 8.230 nan 0.000 0.598 87 F N 4.153 124.118 119.950 0.026 0.000 2.706 87 F HA 0.037 4.564 4.527 0.000 0.000 0.295 87 F C 1.821 177.637 175.800 0.026 0.000 1.228 87 F CA 0.203 58.216 58.000 0.021 0.000 1.474 87 F CB -1.100 37.909 39.000 0.016 0.000 1.120 87 F HN 0.755 nan 8.300 nan 0.000 0.605 88 C N -0.316 119.081 119.300 0.162 0.000 2.350 88 C HA 0.339 4.799 4.460 0.000 0.000 0.348 88 C C 0.705 175.746 174.990 0.085 0.000 1.260 88 C CA -1.459 57.635 59.018 0.126 0.000 1.966 88 C CB 0.581 28.395 27.740 0.122 0.000 2.380 88 C HN 0.532 nan 8.230 nan 0.000 0.535 89 E N 2.737 122.980 120.200 0.072 0.000 2.175 89 E HA -0.034 4.316 4.350 0.000 0.000 0.247 89 E C 0.236 176.852 176.600 0.026 0.000 1.259 89 E CA 1.076 57.500 56.400 0.040 0.000 0.969 89 E CB -0.344 29.378 29.700 0.036 0.000 1.051 89 E HN 0.947 nan 8.360 nan 0.000 0.448 90 D N 3.593 123.998 120.400 0.009 0.000 3.110 90 D HA -0.261 4.379 4.640 0.000 0.000 0.214 90 D C -0.686 175.596 176.300 -0.030 0.000 1.112 90 D CA 1.915 55.886 54.000 -0.048 0.000 0.927 90 D CB -2.015 38.718 40.800 -0.112 0.000 1.095 90 D HN 1.100 nan 8.370 nan 0.000 0.429 91 H N -3.140 115.947 119.070 0.029 0.000 4.000 91 H HA 0.140 4.696 4.556 0.000 0.000 0.503 91 H C -0.989 174.358 175.328 0.032 0.000 1.624 91 H CA -0.997 55.070 56.048 0.032 0.000 1.915 91 H CB -1.122 28.660 29.762 0.033 0.000 3.034 91 H HN 0.792 nan 8.280 nan 0.000 0.528 92 C N 2.037 121.383 119.300 0.077 0.000 3.312 92 C HA 0.310 4.770 4.460 0.000 0.000 0.332 92 C C 1.344 176.292 174.990 -0.071 0.000 1.340 92 C CA -0.183 58.817 59.018 -0.030 0.000 1.265 92 C CB 1.474 29.241 27.740 0.045 0.000 1.563 92 C HN 0.987 nan 8.230 nan 0.000 0.471 93 D N 0.191 120.544 120.400 -0.078 0.000 2.292 93 D HA -0.230 4.410 4.640 0.000 0.000 0.205 93 D C 1.451 177.732 176.300 -0.032 0.000 0.994 93 D CA 1.822 55.784 54.000 -0.063 0.000 0.897 93 D CB 0.041 40.816 40.800 -0.043 0.000 0.907 93 D HN 0.701 nan 8.370 nan 0.000 0.467 94 K N 0.281 120.676 120.400 -0.007 0.000 2.444 94 K HA -0.010 4.310 4.320 0.000 0.000 0.193 94 K C 1.332 177.942 176.600 0.017 0.000 1.024 94 K CA 0.459 56.753 56.287 0.012 0.000 1.077 94 K CB 0.224 32.745 32.500 0.036 0.000 0.833 94 K HN 0.335 nan 8.250 nan 0.000 0.517 95 C N -2.406 116.900 119.300 0.009 0.000 4.150 95 C HA 0.359 4.819 4.460 0.000 0.000 0.330 95 C C -0.147 174.848 174.990 0.008 0.000 1.905 95 C CA -0.304 58.724 59.018 0.018 0.000 1.724 95 C CB -0.454 27.319 27.740 0.055 0.000 3.096 95 C HN 0.153 nan 8.230 nan 0.000 0.601 96 S N -0.059 115.627 115.700 -0.023 0.000 2.579 96 S HA 0.831 5.301 4.470 0.000 0.000 0.272 96 S C -1.371 173.187 174.600 -0.069 0.000 1.141 96 S CA -0.435 57.746 58.200 -0.032 0.000 0.843 96 S CB 1.665 64.844 63.200 -0.036 0.000 1.122 96 S HN 0.543 nan 8.310 nan 0.000 0.468 97 V N 1.398 121.286 119.914 -0.043 0.000 2.604 97 V HA 0.646 4.766 4.120 0.000 0.000 0.305 97 V C -0.721 175.347 176.094 -0.044 0.000 1.043 97 V CA -0.662 61.605 62.300 -0.055 0.000 0.888 97 V CB 1.782 33.578 31.823 -0.045 0.000 0.995 97 V HN 0.854 nan 8.190 nan 0.000 0.429 98 V N 5.840 125.719 119.914 -0.058 0.000 2.417 98 V HA 0.558 4.678 4.120 0.000 0.000 0.291 98 V C -0.314 175.765 176.094 -0.024 0.000 1.024 98 V CA -0.488 61.793 62.300 -0.032 0.000 0.861 98 V CB 1.566 33.364 31.823 -0.042 0.000 0.985 98 V HN 0.603 nan 8.190 nan 0.000 0.436 99 L N 3.663 124.884 121.223 -0.004 0.000 2.354 99 L HA 0.734 5.074 4.340 0.000 0.000 0.269 99 L C -0.065 176.810 176.870 0.009 0.000 1.005 99 L CA -0.381 54.457 54.840 -0.004 0.000 0.819 99 L CB 2.463 44.520 42.059 -0.003 0.000 1.311 99 L HN 0.563 nan 8.230 nan 0.000 0.423 100 T N 2.322 116.881 114.554 0.009 0.000 2.950 100 T HA 0.736 5.086 4.350 0.000 0.000 0.288 100 T C -1.109 173.600 174.700 0.016 0.000 1.035 100 T CA -0.558 61.550 62.100 0.014 0.000 1.028 100 T CB 2.417 71.294 68.868 0.015 0.000 1.109 100 T HN 0.253 nan 8.240 nan 0.000 0.514 101 L N 1.955 123.186 121.223 0.014 0.000 2.516 101 L HA 0.461 4.801 4.340 0.000 0.000 0.267 101 L C -1.472 175.404 176.870 0.009 0.000 0.957 101 L CA -0.227 54.621 54.840 0.013 0.000 0.860 101 L CB 1.888 43.950 42.059 0.006 0.000 1.265 101 L HN 0.683 nan 8.230 nan 0.000 0.403 102 Q N 3.285 123.096 119.800 0.019 0.000 2.331 102 Q HA 0.942 5.282 4.340 0.000 0.000 0.272 102 Q C -1.372 174.650 176.000 0.037 0.000 1.062 102 Q CA -0.867 54.949 55.803 0.021 0.000 0.806 102 Q CB 2.774 31.532 28.738 0.035 0.000 1.312 102 Q HN 0.800 nan 8.270 nan 0.000 0.431 103 A N 2.238 125.076 122.820 0.029 0.000 2.587 103 A HA 0.899 5.219 4.320 0.000 0.000 0.293 103 A C -2.017 175.625 177.584 0.097 0.000 1.087 103 A CA -0.498 51.575 52.037 0.061 0.000 0.692 103 A CB 1.558 20.569 19.000 0.019 0.000 1.291 103 A HN 0.690 nan 8.150 nan 0.000 0.407 104 F N 0.160 120.107 119.950 -0.005 0.000 2.628 104 F HA 0.534 5.061 4.527 0.000 0.000 0.309 104 F C 0.735 176.531 175.800 -0.007 0.000 1.108 104 F CA -0.567 57.429 58.000 -0.006 0.000 0.971 104 F CB 2.014 41.013 39.000 -0.001 0.000 1.279 104 F HN 0.838 nan 8.300 nan 0.000 0.441 105 G N 3.123 112.251 108.800 0.547 0.000 3.213 105 G HA2 0.125 4.085 3.960 0.000 0.000 0.263 105 G HA3 0.125 4.085 3.960 0.000 0.000 0.263 105 G C 0.296 175.286 174.900 0.149 0.000 0.829 105 G CA -0.031 45.224 45.100 0.257 0.000 1.983 105 G HN 0.824 nan 8.290 nan 0.000 0.616 106 E N 1.305 121.529 120.200 0.040 0.000 2.021 106 E HA -0.057 4.293 4.350 0.000 0.000 0.189 106 E C 2.039 178.621 176.600 -0.030 0.000 0.980 106 E CA 0.669 57.018 56.400 -0.085 0.000 0.803 106 E CB 0.044 29.674 29.700 -0.117 0.000 0.766 106 E HN 0.466 nan 8.360 nan 0.000 0.449 107 S N 1.122 116.821 115.700 -0.002 0.000 2.575 107 S HA -0.075 4.395 4.470 0.000 0.000 0.295 107 S C 0.615 175.220 174.600 0.009 0.000 1.267 107 S CA -0.076 58.127 58.200 0.004 0.000 1.074 107 S CB 0.924 64.133 63.200 0.015 0.000 0.829 107 S HN 0.239 nan 8.310 nan 0.000 0.497 108 E N 1.926 122.127 120.200 0.002 0.000 2.405 108 E HA -0.015 4.335 4.350 0.000 0.000 0.194 108 E C -0.088 176.517 176.600 0.008 0.000 1.149 108 E CA 0.270 56.673 56.400 0.005 0.000 0.933 108 E CB -0.351 29.349 29.700 0.000 0.000 1.028 108 E HN 0.835 nan 8.360 nan 0.000 0.487 109 S N -0.904 114.802 115.700 0.011 0.000 2.777 109 S HA 0.087 4.557 4.470 0.000 0.000 0.140 109 S C -0.517 174.090 174.600 0.011 0.000 1.233 109 S CA -0.713 57.493 58.200 0.010 0.000 1.157 109 S CB 0.399 63.605 63.200 0.009 0.000 1.600 109 S HN 0.004 nan 8.310 nan 0.000 0.432 110 T N 1.712 116.271 114.554 0.009 0.000 0.673 110 T HA -0.138 4.212 4.350 0.000 0.000 0.759 110 T C -0.056 174.647 174.700 0.006 0.000 0.990 110 T CA 1.103 63.203 62.100 0.001 0.000 4.006 110 T CB -1.017 67.847 68.868 -0.006 0.000 2.263 110 T HN 0.819 nan 8.240 nan 0.000 0.391 111 T N 5.858 120.414 114.554 0.003 0.000 2.794 111 T HA 0.398 4.748 4.350 0.000 0.000 0.280 111 T C 0.560 175.237 174.700 -0.040 0.000 0.987 111 T CA -0.791 61.316 62.100 0.010 0.000 0.993 111 T CB 0.861 69.749 68.868 0.034 0.000 0.939 111 T HN 0.567 nan 8.240 nan 0.000 0.449 112 N N 1.440 120.110 118.700 -0.051 0.000 2.479 112 N HA 0.425 5.165 4.740 0.000 0.000 0.285 112 N C -0.909 174.432 175.510 -0.283 0.000 1.075 112 N CA -0.606 52.284 53.050 -0.266 0.000 0.967 112 N CB 1.527 39.720 38.487 -0.490 0.000 1.137 112 N HN 0.243 nan 8.380 nan 0.000 0.472 113 V N 3.741 123.438 119.914 -0.361 0.000 2.294 113 V HA 0.260 4.380 4.120 0.000 0.000 0.272 113 V C -0.816 175.122 176.094 -0.262 0.000 1.027 113 V CA -0.476 61.706 62.300 -0.197 0.000 0.823 113 V CB -0.810 30.933 31.823 -0.133 0.000 1.030 113 V HN 0.547 nan 8.190 nan 0.000 0.457 114 Y N 1.792 122.084 120.300 -0.013 0.000 2.534 114 Y HA 0.282 4.832 4.550 0.000 0.000 0.329 114 Y C 1.806 177.701 175.900 -0.009 0.000 1.154 114 Y CA -0.303 57.788 58.100 -0.014 0.000 1.192 114 Y CB 1.556 40.011 38.460 -0.009 0.000 1.275 114 Y HN 0.599 nan 8.280 nan 0.000 0.491 115 S N 0.125 115.924 115.700 0.166 0.000 2.465 115 S HA -0.254 4.216 4.470 0.000 0.000 0.241 115 S C 1.507 176.159 174.600 0.088 0.000 1.000 115 S CA 1.521 59.775 58.200 0.090 0.000 0.964 115 S CB -0.540 62.699 63.200 0.065 0.000 0.763 115 S HN 0.817 nan 8.310 nan 0.000 0.512 116 K N 1.048 121.511 120.400 0.104 0.000 2.288 116 K HA -0.013 4.307 4.320 0.000 0.000 0.201 116 K C 0.821 177.465 176.600 0.073 0.000 1.048 116 K CA 1.310 57.637 56.287 0.067 0.000 0.956 116 K CB -0.267 32.247 32.500 0.024 0.000 0.746 116 K HN 0.193 nan 8.250 nan 0.000 0.461 117 D N 1.278 121.734 120.400 0.093 0.000 2.378 117 D HA 0.040 4.680 4.640 0.000 0.000 0.227 117 D C 0.391 176.725 176.300 0.056 0.000 1.012 117 D CA 0.379 54.425 54.000 0.076 0.000 0.905 117 D CB 0.066 40.917 40.800 0.085 0.000 0.895 117 D HN 0.264 nan 8.370 nan 0.000 0.532 118 L N 0.620 121.876 121.223 0.054 0.000 2.436 118 L HA 0.192 4.532 4.340 0.000 0.000 0.265 118 L C 0.088 176.982 176.870 0.040 0.000 1.168 118 L CA -0.300 54.564 54.840 0.040 0.000 0.815 118 L CB 1.359 43.440 42.059 0.036 0.000 1.109 118 L HN -0.291 nan 8.230 nan 0.000 0.462 119 V N 3.420 123.349 119.914 0.025 0.000 2.638 119 V HA 0.398 4.518 4.120 0.000 0.000 0.306 119 V C -0.015 176.076 176.094 -0.005 0.000 1.052 119 V CA -0.519 61.793 62.300 0.020 0.000 0.885 119 V CB 2.007 33.843 31.823 0.022 0.000 0.999 119 V HN 0.478 nan 8.190 nan 0.000 0.424 120 I N 4.090 124.646 120.570 -0.024 0.000 2.371 120 I HA 0.260 4.430 4.170 0.000 0.000 0.290 120 I C 0.560 176.658 176.117 -0.033 0.000 1.028 120 I CA -0.016 61.248 61.300 -0.059 0.000 1.345 120 I CB 1.732 39.655 38.000 -0.129 0.000 1.407 120 I HN 0.456 nan 8.210 nan 0.000 0.501 121 V N 3.507 123.402 119.914 -0.032 0.000 3.432 121 V HA 0.048 4.168 4.120 0.000 0.000 0.298 121 V C 0.662 176.738 176.094 -0.030 0.000 1.464 121 V CA -0.089 62.199 62.300 -0.021 0.000 1.046 121 V CB 0.092 31.910 31.823 -0.009 0.000 0.887 121 V HN 0.800 nan 8.190 nan 0.000 0.441 122 S N 0.338 116.009 115.700 -0.047 0.000 2.687 122 S HA 0.476 4.946 4.470 0.000 0.000 0.283 122 S C -0.300 174.272 174.600 -0.048 0.000 1.170 122 S CA -0.500 57.666 58.200 -0.058 0.000 1.008 122 S CB 1.443 64.591 63.200 -0.087 0.000 1.026 122 S HN 0.331 nan 8.310 nan 0.000 0.541 123 N N 0.144 118.820 118.700 -0.041 0.000 2.475 123 N HA 0.164 4.904 4.740 0.000 0.000 0.267 123 N C 0.524 176.013 175.510 -0.034 0.000 1.169 123 N CA -0.211 52.822 53.050 -0.029 0.000 0.947 123 N CB 0.110 38.585 38.487 -0.021 0.000 1.061 123 N HN 0.672 nan 8.380 nan 0.000 0.466 124 L N 2.998 124.204 121.223 -0.028 0.000 2.313 124 L HA 0.071 4.411 4.340 0.000 0.000 0.214 124 L C 0.724 177.584 176.870 -0.015 0.000 1.119 124 L CA 0.187 55.010 54.840 -0.029 0.000 0.809 124 L CB -0.155 41.891 42.059 -0.021 0.000 0.933 124 L HN 0.702 nan 8.230 nan 0.000 0.449 125 M N -0.334 119.261 119.600 -0.009 0.000 2.872 125 M HA -0.158 4.322 4.480 0.000 0.000 0.200 125 M C 0.796 177.097 176.300 0.001 0.000 0.582 125 M CA 0.973 56.271 55.300 -0.004 0.000 0.706 125 M CB -2.732 29.864 32.600 -0.007 0.000 2.560 125 M HN 0.453 nan 8.290 nan 0.000 0.476 126 G N 2.224 111.028 108.800 0.006 0.000 2.392 126 G HA2 -0.167 3.794 3.960 0.000 0.000 0.256 126 G HA3 -0.167 3.794 3.960 0.000 0.000 0.256 126 G C 0.003 174.911 174.900 0.014 0.000 0.920 126 G CA 0.647 45.755 45.100 0.013 0.000 1.316 126 G HN 1.042 nan 8.290 nan 0.000 0.416 127 R N -0.126 120.386 120.500 0.020 0.000 2.633 127 R HA 0.346 4.686 4.340 0.000 0.000 0.255 127 R C -0.826 175.495 176.300 0.035 0.000 1.106 127 R CA -1.264 54.847 56.100 0.019 0.000 0.959 127 R CB 0.567 30.870 30.300 0.006 0.000 1.259 127 R HN 0.086 nan 8.270 nan 0.000 0.453 128 N N 2.588 121.313 118.700 0.041 0.000 2.429 128 N HA 0.267 5.007 4.740 0.000 0.000 0.271 128 N C -0.621 174.920 175.510 0.052 0.000 1.272 128 N CA 0.637 53.726 53.050 0.066 0.000 0.921 128 N CB 0.294 38.809 38.487 0.047 0.000 1.128 128 N HN 0.591 nan 8.380 nan 0.000 0.481 129 I N -0.305 120.305 120.570 0.065 0.000 2.768 129 I HA 0.167 4.337 4.170 0.000 0.000 0.298 129 I C 0.623 176.718 176.117 -0.037 0.000 1.672 129 I CA -0.374 60.936 61.300 0.018 0.000 0.962 129 I CB 1.253 39.246 38.000 -0.011 0.000 1.409 129 I HN 0.552 nan 8.210 nan 0.000 0.549 130 G N 2.952 111.731 108.800 -0.035 0.000 2.212 130 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 130 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 130 G C 0.011 174.829 174.900 -0.138 0.000 1.002 130 G CA 0.441 45.491 45.100 -0.083 0.000 0.729 130 G HN 0.688 nan 8.290 nan 0.000 0.517 131 H N 0.561 119.638 119.070 0.011 0.000 2.594 131 H HA 0.323 4.879 4.556 0.000 0.000 0.304 131 H C -2.259 173.076 175.328 0.011 0.000 1.068 131 H CA -2.097 53.956 56.048 0.009 0.000 1.308 131 H CB 1.347 31.112 29.762 0.006 0.000 1.409 131 H HN 0.038 nan 8.280 nan 0.000 0.460 132 P HA -0.071 nan 4.420 nan 0.000 0.253 132 P C 0.276 177.625 177.300 0.081 0.000 1.170 132 P CA 0.525 63.679 63.100 0.091 0.000 0.806 132 P CB -0.065 31.685 31.700 0.084 0.000 0.775 133 I N 5.027 125.633 120.570 0.059 0.000 2.556 133 I HA 0.109 4.279 4.170 0.000 0.000 0.284 133 I C 0.832 176.963 176.117 0.023 0.000 1.114 133 I CA 0.252 61.575 61.300 0.039 0.000 1.418 133 I CB 0.217 38.237 38.000 0.034 0.000 1.394 133 I HN 0.184 nan 8.210 nan 0.000 0.552 134 I N 6.299 126.875 120.570 0.010 0.000 2.569 134 I HA 0.283 4.453 4.170 0.000 0.000 0.296 134 I C 0.137 176.251 176.117 -0.006 0.000 1.028 134 I CA -0.362 60.938 61.300 -0.001 0.000 1.082 134 I CB 1.928 39.920 38.000 -0.013 0.000 1.264 134 I HN 0.640 nan 8.210 nan 0.000 0.429 135 Q N 1.677 121.474 119.800 -0.006 0.000 2.036 135 Q HA 0.090 4.430 4.340 0.000 0.000 0.208 135 Q C -0.459 175.536 176.000 -0.009 0.000 0.770 135 Q CA -0.276 55.524 55.803 -0.006 0.000 0.992 135 Q CB 1.228 29.967 28.738 0.002 0.000 1.209 135 Q HN 0.602 nan 8.270 nan 0.000 0.445 136 D N 1.853 122.243 120.400 -0.016 0.000 2.424 136 D HA -0.033 4.607 4.640 0.000 0.000 0.244 136 D C 0.834 177.115 176.300 -0.032 0.000 1.134 136 D CA 0.462 54.448 54.000 -0.023 0.000 0.881 136 D CB 1.242 42.020 40.800 -0.037 0.000 1.191 136 D HN 0.032 nan 8.370 nan 0.000 0.445 137 K N 3.371 123.755 120.400 -0.027 0.000 1.988 137 K HA -0.287 4.033 4.320 0.000 0.000 0.221 137 K C 1.483 178.058 176.600 -0.042 0.000 1.053 137 K CA 1.854 58.124 56.287 -0.028 0.000 0.959 137 K CB -0.077 32.411 32.500 -0.021 0.000 0.728 137 K HN 0.410 nan 8.250 nan 0.000 0.447 138 E N -0.963 119.204 120.200 -0.056 0.000 2.065 138 E HA -0.145 4.205 4.350 0.000 0.000 0.201 138 E C 0.865 177.413 176.600 -0.088 0.000 1.016 138 E CA 1.875 58.229 56.400 -0.075 0.000 0.818 138 E CB -0.179 29.458 29.700 -0.104 0.000 0.749 138 E HN 0.737 nan 8.360 nan 0.000 0.453 139 G N -0.111 108.627 108.800 -0.104 0.000 2.338 139 G HA2 -0.138 3.822 3.960 0.000 0.000 0.115 139 G HA3 -0.138 3.822 3.960 0.000 0.000 0.115 139 G C -0.099 174.717 174.900 -0.140 0.000 1.053 139 G CA 0.072 45.113 45.100 -0.098 0.000 0.733 139 G HN 0.321 nan 8.290 nan 0.000 0.482 140 N N -0.046 118.533 118.700 -0.202 0.000 2.081 140 N HA 0.232 4.972 4.740 0.000 0.000 0.230 140 N C 1.078 176.494 175.510 -0.157 0.000 1.351 140 N CA 0.162 53.031 53.050 -0.301 0.000 0.840 140 N CB 0.938 38.958 38.487 -0.778 0.000 1.189 140 N HN 1.088 nan 8.380 nan 0.000 0.503 141 G N 1.835 110.596 108.800 -0.065 0.000 3.031 141 G HA2 -0.074 3.886 3.960 0.000 0.000 0.242 141 G HA3 -0.074 3.886 3.960 0.000 0.000 0.242 141 G C 0.436 175.406 174.900 0.117 0.000 0.566 141 G CA 0.630 45.747 45.100 0.027 0.000 1.127 141 G HN 0.494 nan 8.290 nan 0.000 0.280 142 V N 1.439 121.417 119.914 0.107 0.000 3.927 142 V HA -0.211 3.909 4.120 0.000 0.000 0.495 142 V C 0.508 176.680 176.094 0.130 0.000 0.682 142 V CA 0.784 63.139 62.300 0.090 0.000 1.978 142 V CB -0.991 30.857 31.823 0.041 0.000 2.375 142 V HN 1.480 nan 8.190 nan 0.000 0.506 143 L N 6.665 127.935 121.223 0.077 0.000 2.363 143 L HA 0.385 4.725 4.340 0.000 0.000 0.286 143 L C 1.008 177.794 176.870 -0.140 0.000 1.106 143 L CA 0.392 55.178 54.840 -0.090 0.000 0.859 143 L CB 0.282 42.264 42.059 -0.129 0.000 1.223 143 L HN 0.555 nan 8.230 nan 0.000 0.446 144 I N 3.535 124.014 120.570 -0.152 0.000 2.142 144 I HA -0.156 4.014 4.170 0.000 0.000 0.240 144 I C 0.877 176.880 176.117 -0.190 0.000 1.078 144 I CA 1.599 62.815 61.300 -0.139 0.000 1.343 144 I CB 0.022 37.959 38.000 -0.104 0.000 1.046 144 I HN 0.845 nan 8.210 nan 0.000 0.405 145 C N -0.945 118.222 119.300 -0.221 0.000 3.068 145 C HA 0.336 4.796 4.460 0.000 0.000 0.344 145 C C -1.208 173.658 174.990 -0.207 0.000 1.223 145 C CA -1.382 57.504 59.018 -0.221 0.000 1.153 145 C CB 0.793 28.399 27.740 -0.223 0.000 1.396 145 C HN 0.208 nan 8.230 nan 0.000 0.485 146 K N 1.794 122.088 120.400 -0.176 0.000 2.211 146 K HA 0.975 5.295 4.320 0.000 0.000 0.237 146 K C -0.733 175.809 176.600 -0.098 0.000 1.002 146 K CA -0.609 55.595 56.287 -0.137 0.000 0.885 146 K CB 1.530 33.959 32.500 -0.118 0.000 1.136 146 K HN 0.936 nan 8.250 nan 0.000 0.448 147 L N -2.829 118.355 121.223 -0.064 0.000 2.653 147 L HA 0.543 4.883 4.340 0.000 0.000 0.257 147 L C -0.281 176.582 176.870 -0.011 0.000 0.969 147 L CA -1.282 53.535 54.840 -0.039 0.000 0.869 147 L CB 1.729 43.765 42.059 -0.038 0.000 1.439 147 L HN 0.515 nan 8.230 nan 0.000 0.414 148 R N 0.650 121.149 120.500 -0.001 0.000 1.177 148 R HA 0.360 4.700 4.340 0.000 0.000 0.084 148 R C 1.153 177.477 176.300 0.041 0.000 1.117 148 R CA -0.197 55.912 56.100 0.015 0.000 2.033 148 R CB 0.161 30.466 30.300 0.008 0.000 0.945 148 R HN 0.784 nan 8.270 nan 0.000 0.717 149 K N -0.578 119.847 120.400 0.042 0.000 2.073 149 K HA -0.150 4.170 4.320 0.000 0.000 0.229 149 K C 1.042 177.714 176.600 0.120 0.000 0.937 149 K CA 1.804 58.128 56.287 0.062 0.000 1.071 149 K CB -0.811 31.718 32.500 0.048 0.000 0.679 149 K HN 0.595 nan 8.250 nan 0.000 0.575 150 G N 1.663 110.540 108.800 0.129 0.000 4.464 150 G HA2 0.120 4.080 3.960 0.000 0.000 0.297 150 G HA3 0.120 4.080 3.960 0.000 0.000 0.297 150 G C -0.686 174.246 174.900 0.054 0.000 1.342 150 G CA -0.242 44.992 45.100 0.223 0.000 1.335 150 G HN 0.243 nan 8.290 nan 0.000 0.609 151 Q N 0.597 120.411 119.800 0.023 0.000 2.278 151 Q HA 0.341 4.682 4.340 0.000 0.000 0.257 151 Q C -0.506 175.395 176.000 -0.166 0.000 0.928 151 Q CA -0.203 55.560 55.803 -0.067 0.000 0.932 151 Q CB 2.499 31.217 28.738 -0.033 0.000 1.221 151 Q HN 0.601 nan 8.270 nan 0.000 0.434 152 E N 2.137 122.183 120.200 -0.258 0.000 2.303 152 E HA 0.626 4.976 4.350 0.000 0.000 0.254 152 E C -1.579 174.914 176.600 -0.178 0.000 0.979 152 E CA -0.917 55.282 56.400 -0.334 0.000 0.843 152 E CB 1.241 30.636 29.700 -0.509 0.000 1.245 152 E HN 0.309 nan 8.360 nan 0.000 0.413 153 L N 1.980 123.116 121.223 -0.146 0.000 2.740 153 L HA 0.304 4.644 4.340 0.000 0.000 0.250 153 L C -1.868 174.965 176.870 -0.062 0.000 0.997 153 L CA 0.016 54.804 54.840 -0.088 0.000 0.968 153 L CB 0.832 42.849 42.059 -0.070 0.000 1.248 153 L HN 0.382 nan 8.230 nan 0.000 0.476 154 K N 4.844 125.210 120.400 -0.057 0.000 2.263 154 K HA 0.675 4.995 4.320 0.000 0.000 0.272 154 K C -0.644 175.945 176.600 -0.018 0.000 1.033 154 K CA -0.512 55.756 56.287 -0.032 0.000 0.884 154 K CB 1.757 34.238 32.500 -0.032 0.000 1.107 154 K HN 0.474 nan 8.250 nan 0.000 0.460 155 L N 0.711 121.930 121.223 -0.007 0.000 2.777 155 L HA 0.610 4.951 4.340 0.000 0.000 0.241 155 L C -0.184 176.692 176.870 0.011 0.000 1.854 155 L CA -0.880 53.961 54.840 0.002 0.000 2.070 155 L CB 1.667 43.728 42.059 0.003 0.000 2.441 155 L HN 0.538 nan 8.230 nan 0.000 0.587 156 T N -0.062 114.502 114.554 0.018 0.000 3.758 156 T HA 0.155 4.505 4.350 0.000 0.000 0.443 156 T C -1.325 173.397 174.700 0.036 0.000 1.245 156 T CA -0.705 61.411 62.100 0.027 0.000 1.066 156 T CB 0.271 69.159 68.868 0.033 0.000 1.371 156 T HN 0.546 nan 8.240 nan 0.000 0.434 157 C N 2.602 121.925 119.300 0.038 0.000 2.719 157 C HA 0.985 5.445 4.460 0.000 0.000 0.327 157 C C -0.222 174.807 174.990 0.066 0.000 1.238 157 C CA -0.749 58.298 59.018 0.049 0.000 1.727 157 C CB 1.628 29.389 27.740 0.035 0.000 2.256 157 C HN 0.792 nan 8.230 nan 0.000 0.489 158 V N 1.381 121.349 119.914 0.090 0.000 2.569 158 V HA 0.733 4.853 4.120 0.000 0.000 0.301 158 V C 0.071 176.237 176.094 0.120 0.000 1.044 158 V CA -0.266 62.105 62.300 0.119 0.000 0.874 158 V CB 1.255 33.209 31.823 0.218 0.000 1.002 158 V HN 1.141 nan 8.190 nan 0.000 0.424 159 A N 4.936 127.814 122.820 0.097 0.000 2.306 159 A HA 0.958 5.278 4.320 0.000 0.000 0.330 159 A C -0.255 177.414 177.584 0.143 0.000 1.146 159 A CA -0.558 51.557 52.037 0.130 0.000 0.827 159 A CB 1.305 20.361 19.000 0.093 0.000 1.178 159 A HN 0.853 nan 8.150 nan 0.000 0.490 160 K N 0.255 120.781 120.400 0.211 0.000 2.283 160 K HA 0.390 4.710 4.320 0.000 0.000 0.257 160 K C 0.088 176.714 176.600 0.044 0.000 1.066 160 K CA -0.917 55.448 56.287 0.130 0.000 0.891 160 K CB 1.603 34.199 32.500 0.161 0.000 1.438 160 K HN 0.635 nan 8.250 nan 0.000 0.464 161 K N 0.189 120.489 120.400 -0.167 0.000 2.592 161 K HA 0.212 4.532 4.320 0.000 0.000 0.241 161 K C -0.031 176.053 176.600 -0.860 0.000 1.108 161 K CA 1.557 57.572 56.287 -0.453 0.000 1.213 161 K CB -0.413 31.605 32.500 -0.803 0.000 1.607 161 K HN 0.788 nan 8.250 nan 0.000 0.509 162 G N -0.114 108.107 108.800 -0.965 0.000 2.675 162 G HA2 -0.014 3.947 3.960 0.000 0.000 0.686 162 G HA3 -0.014 3.947 3.960 0.000 0.000 0.686 162 G C -0.769 173.462 174.900 -1.115 0.000 1.215 162 G CA -0.310 43.774 45.100 -1.694 0.000 0.777 162 G HN 0.721 nan 8.290 nan 0.000 0.638 163 I N -1.788 118.530 120.570 -0.419 0.000 3.074 163 I HA 0.788 4.958 4.170 0.000 0.000 0.310 163 I C 1.165 177.472 176.117 0.315 0.000 1.153 163 I CA -0.902 60.434 61.300 0.060 0.000 0.993 163 I CB 1.552 39.570 38.000 0.030 0.000 1.237 163 I HN 1.543 nan 8.210 nan 0.000 0.443 164 A N 2.241 125.225 122.820 0.274 0.000 2.298 164 A HA -0.156 4.164 4.320 0.000 0.000 0.215 164 A C 1.944 179.651 177.584 0.205 0.000 1.193 164 A CA 1.682 53.864 52.037 0.242 0.000 0.697 164 A CB -0.729 18.363 19.000 0.153 0.000 0.774 164 A HN 0.834 nan 8.150 nan 0.000 0.492 165 K N -1.029 119.480 120.400 0.183 0.000 2.078 165 K HA 0.015 4.335 4.320 0.000 0.000 0.203 165 K C 1.839 178.548 176.600 0.181 0.000 1.043 165 K CA 0.818 57.185 56.287 0.134 0.000 0.960 165 K CB -0.076 32.473 32.500 0.081 0.000 0.761 165 K HN 0.471 nan 8.250 nan 0.000 0.448 166 E N -0.219 120.127 120.200 0.244 0.000 2.409 166 E HA -0.101 4.249 4.350 0.000 0.000 0.198 166 E C -0.370 176.504 176.600 0.457 0.000 1.024 166 E CA 0.860 57.453 56.400 0.322 0.000 0.861 166 E CB 0.141 30.052 29.700 0.353 0.000 0.788 166 E HN 0.280 nan 8.360 nan 0.000 0.521 167 H N -4.246 115.028 119.070 0.340 0.000 2.898 167 H HA 0.131 4.687 4.556 0.000 0.000 0.259 167 H C -0.264 175.166 175.328 0.170 0.000 1.324 167 H CA 0.048 56.202 56.048 0.177 0.000 1.474 167 H CB 0.403 30.161 29.762 -0.007 0.000 1.873 167 H HN -0.072 nan 8.280 nan 0.000 0.482 168 A N 2.854 125.787 122.820 0.189 0.000 1.930 168 A HA -0.107 4.213 4.320 0.000 0.000 0.215 168 A C 1.962 179.437 177.584 -0.181 0.000 1.176 168 A CA 1.260 53.304 52.037 0.012 0.000 0.632 168 A CB -0.564 18.448 19.000 0.020 0.000 0.819 168 A HN 0.693 nan 8.150 nan 0.000 0.445 169 K N -1.478 118.550 120.400 -0.621 0.000 2.448 169 K HA -0.225 4.095 4.320 0.000 0.000 0.200 169 K C 1.446 177.810 176.600 -0.394 0.000 1.045 169 K CA 1.687 57.620 56.287 -0.591 0.000 0.933 169 K CB -0.267 31.709 32.500 -0.873 0.000 0.755 169 K HN 0.655 nan 8.250 nan 0.000 0.481 170 W N 1.639 122.892 121.300 -0.078 0.000 2.678 170 W HA 0.261 4.921 4.660 0.000 0.000 0.282 170 W C 1.069 177.581 176.519 -0.012 0.000 1.137 170 W CA 0.636 57.970 57.345 -0.020 0.000 1.515 170 W CB -1.111 28.362 29.460 0.023 0.000 1.101 170 W HN 0.193 nan 8.180 nan 0.000 0.564 171 G N 2.573 111.510 108.800 0.228 0.000 2.351 171 G HA2 -0.063 3.897 3.960 0.000 0.000 0.231 171 G HA3 -0.063 3.897 3.960 0.000 0.000 0.231 171 G C -1.327 173.628 174.900 0.091 0.000 1.163 171 G CA -0.290 44.891 45.100 0.135 0.000 0.861 171 G HN 0.056 nan 8.290 nan 0.000 0.500 172 P HA 0.127 nan 4.420 nan 0.000 0.251 172 P C 1.789 179.118 177.300 0.049 0.000 1.198 172 P CA 0.765 63.900 63.100 0.059 0.000 0.847 172 P CB 0.523 32.257 31.700 0.057 0.000 1.082 173 A N 2.214 125.065 122.820 0.052 0.000 1.859 173 A HA -0.036 4.284 4.320 0.000 0.000 0.218 173 A C 2.086 179.695 177.584 0.041 0.000 1.242 173 A CA 3.565 55.631 52.037 0.049 0.000 0.661 173 A CB -1.705 17.324 19.000 0.048 0.000 0.842 173 A HN 0.340 nan 8.150 nan 0.000 0.455 174 A N -3.654 119.186 122.820 0.034 0.000 3.661 174 A HA 0.295 4.615 4.320 0.000 0.000 0.269 174 A C 1.066 178.666 177.584 0.027 0.000 1.056 174 A CA 2.004 54.056 52.037 0.026 0.000 1.159 174 A CB -1.871 17.142 19.000 0.023 0.000 1.105 174 A HN 2.781 nan 8.150 nan 0.000 0.907 175 A N -2.389 120.450 122.820 0.032 0.000 2.546 175 A HA 0.602 4.922 4.320 0.000 0.000 0.303 175 A C -0.868 176.741 177.584 0.042 0.000 0.919 175 A CA 0.153 52.209 52.037 0.033 0.000 0.603 175 A CB -0.083 18.935 19.000 0.029 0.000 1.374 175 A HN 1.644 nan 8.150 nan 0.000 0.442 176 I N 1.063 121.660 120.570 0.046 0.000 2.710 176 I HA 0.170 4.340 4.170 0.000 0.000 0.283 176 I C -0.182 175.984 176.117 0.082 0.000 1.355 176 I CA -0.272 61.065 61.300 0.062 0.000 1.094 176 I CB 1.891 39.934 38.000 0.072 0.000 1.365 176 I HN 0.841 nan 8.210 nan 0.000 0.435 177 E N 4.942 125.180 120.200 0.064 0.000 2.408 177 E HA 0.408 4.758 4.350 0.000 0.000 0.259 177 E C -1.345 175.363 176.600 0.180 0.000 1.110 177 E CA 0.217 56.663 56.400 0.078 0.000 0.929 177 E CB 1.500 31.207 29.700 0.012 0.000 0.971 177 E HN 0.309 nan 8.360 nan 0.000 0.438 178 F N 0.943 120.897 119.950 0.007 0.000 2.639 178 F HA 0.256 4.783 4.527 0.000 0.000 0.320 178 F C -0.846 175.005 175.800 0.085 0.000 1.128 178 F CA -0.262 57.776 58.000 0.063 0.000 1.037 178 F CB 1.550 40.596 39.000 0.076 0.000 1.288 178 F HN 0.517 nan 8.300 nan 0.000 0.463 179 E N 3.735 123.826 120.200 -0.181 0.000 2.432 179 E HA 0.540 4.891 4.350 0.000 0.000 0.279 179 E C -2.109 174.518 176.600 0.045 0.000 1.099 179 E CA -0.672 55.683 56.400 -0.076 0.000 0.859 179 E CB 2.726 32.367 29.700 -0.099 0.000 1.402 179 E HN 0.619 nan 8.360 nan 0.000 0.451 180 Y N -0.623 119.672 120.300 -0.008 0.000 2.717 180 Y HA 0.343 4.893 4.550 0.000 0.000 0.345 180 Y C -0.849 175.022 175.900 -0.047 0.000 1.187 180 Y CA -0.521 57.563 58.100 -0.026 0.000 1.128 180 Y CB 0.219 38.507 38.460 -0.287 0.000 1.360 180 Y HN 0.616 nan 8.280 nan 0.000 0.467 181 D N 1.862 122.392 120.400 0.216 0.000 2.689 181 D HA -0.137 4.504 4.640 0.000 0.000 0.237 181 D C -1.405 174.887 176.300 -0.014 0.000 1.148 181 D CA 1.174 55.243 54.000 0.116 0.000 0.656 181 D CB 0.027 40.921 40.800 0.157 0.000 1.050 181 D HN 0.581 nan 8.370 nan 0.000 0.426 182 P HA -0.191 nan 4.420 nan 0.000 0.218 182 P C 0.107 177.182 177.300 -0.376 0.000 1.147 182 P CA 1.437 64.323 63.100 -0.357 0.000 0.827 182 P CB -0.084 31.277 31.700 -0.564 0.000 0.778 183 W N 0.585 121.868 121.300 -0.027 0.000 2.296 183 W HA 0.335 4.995 4.660 0.000 0.000 0.316 183 W C 0.328 176.854 176.519 0.012 0.000 1.022 183 W CA -1.057 56.277 57.345 -0.018 0.000 1.324 183 W CB -0.061 29.385 29.460 -0.023 0.000 1.227 183 W HN -0.231 nan 8.180 nan 0.000 0.409 184 N N 3.491 122.329 118.700 0.231 0.000 2.309 184 N HA -0.107 4.633 4.740 0.000 0.000 0.293 184 N C 0.828 176.451 175.510 0.188 0.000 1.327 184 N CA 0.762 53.939 53.050 0.212 0.000 1.054 184 N CB 0.416 39.105 38.487 0.335 0.000 1.474 184 N HN 0.423 nan 8.380 nan 0.000 0.486 185 K N 1.718 122.189 120.400 0.118 0.000 2.284 185 K HA 0.074 4.395 4.320 0.000 0.000 0.198 185 K C 0.722 177.316 176.600 -0.010 0.000 1.048 185 K CA 0.504 56.815 56.287 0.040 0.000 0.987 185 K CB 0.387 32.879 32.500 -0.015 0.000 0.800 185 K HN 0.287 nan 8.250 nan 0.000 0.486 186 L N 1.045 122.278 121.223 0.017 0.000 2.592 186 L HA 0.119 4.459 4.340 0.000 0.000 0.227 186 L C 0.111 177.195 176.870 0.356 0.000 1.127 186 L CA 0.662 55.546 54.840 0.074 0.000 0.884 186 L CB -0.309 41.610 42.059 -0.232 0.000 1.065 186 L HN 0.032 nan 8.230 nan 0.000 0.457 187 K N 0.177 120.771 120.400 0.322 0.000 3.148 187 K HA -0.266 4.054 4.320 0.000 0.000 0.267 187 K C 0.418 177.221 176.600 0.338 0.000 0.996 187 K CA 0.414 56.904 56.287 0.338 0.000 0.737 187 K CB -1.751 30.976 32.500 0.378 0.000 1.308 187 K HN 0.558 nan 8.250 nan 0.000 0.470 188 H N -0.711 118.449 119.070 0.149 0.000 2.556 188 H HA 0.013 4.569 4.556 0.000 0.000 0.273 188 H C 0.467 175.798 175.328 0.005 0.000 1.030 188 H CA 0.407 56.518 56.048 0.106 0.000 1.156 188 H CB 0.518 30.379 29.762 0.164 0.000 1.326 188 H HN 0.254 nan 8.280 nan 0.000 0.609 189 T N -0.875 113.727 114.554 0.080 0.000 2.762 189 T HA 0.096 4.447 4.350 0.000 0.000 0.301 189 T C -1.360 173.310 174.700 -0.051 0.000 1.299 189 T CA -0.891 61.148 62.100 -0.101 0.000 1.005 189 T CB 2.730 71.365 68.868 -0.389 0.000 1.377 189 T HN 0.027 nan 8.240 nan 0.000 0.504 190 D N 0.778 121.113 120.400 -0.107 0.000 2.336 190 D HA 0.293 4.933 4.640 0.000 0.000 0.248 190 D C -1.136 175.178 176.300 0.023 0.000 1.326 190 D CA -0.342 53.674 54.000 0.026 0.000 0.973 190 D CB 0.443 41.265 40.800 0.037 0.000 1.255 190 D HN 0.369 nan 8.370 nan 0.000 0.558 191 Y N 0.981 121.314 120.300 0.055 0.000 2.712 191 Y HA 0.047 4.597 4.550 0.000 0.000 0.333 191 Y C 0.590 176.651 175.900 0.268 0.000 1.225 191 Y CA 0.024 58.205 58.100 0.135 0.000 1.499 191 Y CB 0.474 39.003 38.460 0.115 0.000 1.288 191 Y HN 0.360 nan 8.280 nan 0.000 0.575 192 W N 6.837 128.408 121.300 0.452 0.000 2.351 192 W HA 0.436 5.096 4.660 0.000 0.000 0.311 192 W C -1.233 175.455 176.519 0.281 0.000 1.168 192 W CA -0.710 56.752 57.345 0.195 0.000 1.200 192 W CB 0.313 29.903 29.460 0.216 0.000 1.221 192 W HN 0.470 nan 8.180 nan 0.000 0.519 193 Y N 1.742 121.846 120.300 -0.328 0.000 2.889 193 Y HA 0.590 5.141 4.550 0.000 0.000 0.317 193 Y C 0.127 175.635 175.900 -0.654 0.000 1.414 193 Y CA -1.643 56.256 58.100 -0.336 0.000 1.091 193 Y CB 0.888 39.310 38.460 -0.062 0.000 1.358 193 Y HN 0.455 nan 8.280 nan 0.000 0.487 194 E N -1.311 118.902 120.200 0.020 0.000 2.505 194 E HA 0.177 4.527 4.350 0.000 0.000 0.212 194 E C 0.368 176.953 176.600 -0.025 0.000 0.825 194 E CA 0.500 56.857 56.400 -0.071 0.000 1.333 194 E CB 0.953 30.594 29.700 -0.097 0.000 1.319 194 E HN 0.774 nan 8.360 nan 0.000 0.658 195 Q N -0.774 118.959 119.800 -0.111 0.000 2.452 195 Q HA 0.146 4.486 4.340 0.000 0.000 0.190 195 Q C -0.803 174.936 176.000 -0.435 0.000 0.710 195 Q CA 0.076 55.740 55.803 -0.231 0.000 0.917 195 Q CB 1.485 30.148 28.738 -0.124 0.000 1.282 195 Q HN -0.131 nan 8.270 nan 0.000 0.447 196 D N -0.306 119.906 120.400 -0.313 0.000 2.890 196 D HA 0.157 4.797 4.640 0.000 0.000 0.233 196 D C 0.362 176.616 176.300 -0.077 0.000 1.306 196 D CA 0.261 54.091 54.000 -0.282 0.000 0.929 196 D CB 1.757 42.468 40.800 -0.148 0.000 1.512 196 D HN 0.176 nan 8.370 nan 0.000 0.568 197 S N 3.134 118.846 115.700 0.021 0.000 2.378 197 S HA -0.244 4.226 4.470 0.000 0.000 0.221 197 S C 2.192 176.882 174.600 0.150 0.000 1.037 197 S CA 1.473 59.836 58.200 0.273 0.000 1.069 197 S CB -0.745 62.629 63.200 0.290 0.000 1.006 197 S HN 0.601 nan 8.310 nan 0.000 0.423 198 A N 2.889 125.736 122.820 0.046 0.000 1.920 198 A HA -0.375 3.945 4.320 0.000 0.000 0.229 198 A C 2.215 179.842 177.584 0.072 0.000 1.516 198 A CA 2.825 54.887 52.037 0.040 0.000 0.714 198 A CB -1.232 17.784 19.000 0.025 0.000 0.845 198 A HN 0.757 nan 8.150 nan 0.000 0.493 199 K N -1.147 119.284 120.400 0.052 0.000 2.007 199 K HA -0.092 4.229 4.320 0.000 0.000 0.206 199 K C 2.044 178.679 176.600 0.059 0.000 1.047 199 K CA 1.508 57.822 56.287 0.046 0.000 0.937 199 K CB -0.231 32.277 32.500 0.014 0.000 0.718 199 K HN 0.659 nan 8.250 nan 0.000 0.438 200 E N -0.241 119.993 120.200 0.058 0.000 2.204 200 E HA -0.132 4.218 4.350 0.000 0.000 0.194 200 E C -0.132 176.472 176.600 0.006 0.000 0.989 200 E CA 0.725 57.132 56.400 0.012 0.000 0.824 200 E CB 0.059 29.752 29.700 -0.012 0.000 0.756 200 E HN 0.278 nan 8.360 nan 0.000 0.477 201 W N 1.831 123.180 121.300 0.081 0.000 2.289 201 W HA 0.251 4.911 4.660 0.000 0.000 0.342 201 W C -1.986 174.550 176.519 0.029 0.000 0.958 201 W CA -2.597 54.807 57.345 0.099 0.000 1.492 201 W CB 0.745 30.288 29.460 0.138 0.000 1.336 201 W HN -0.090 nan 8.180 nan 0.000 0.371 202 P HA -0.203 nan 4.420 nan 0.000 0.274 202 P C -0.422 176.935 177.300 0.095 0.000 1.209 202 P CA 0.568 63.768 63.100 0.167 0.000 0.790 202 P CB 0.620 32.410 31.700 0.150 0.000 0.834 203 Q N 0.273 120.076 119.800 0.005 0.000 2.226 203 Q HA 0.477 4.817 4.340 0.000 0.000 0.256 203 Q C -0.514 175.400 176.000 -0.144 0.000 0.962 203 Q CA -0.735 54.995 55.803 -0.122 0.000 0.887 203 Q CB 0.980 29.658 28.738 -0.101 0.000 1.282 203 Q HN 0.565 nan 8.270 nan 0.000 0.449 204 S N 1.152 116.691 115.700 -0.268 0.000 2.525 204 S HA 0.241 4.711 4.470 0.000 0.000 0.290 204 S C 0.558 175.021 174.600 -0.227 0.000 1.152 204 S CA -0.785 57.273 58.200 -0.237 0.000 1.072 204 S CB 1.694 64.710 63.200 -0.308 0.000 1.027 204 S HN 0.844 nan 8.310 nan 0.000 0.500 205 K N 1.771 122.081 120.400 -0.151 0.000 2.218 205 K HA -0.118 4.202 4.320 0.000 0.000 0.205 205 K C 0.796 177.330 176.600 -0.111 0.000 1.046 205 K CA 1.301 57.536 56.287 -0.087 0.000 0.933 205 K CB -0.270 32.201 32.500 -0.048 0.000 0.728 205 K HN 0.639 nan 8.250 nan 0.000 0.454 206 N N 0.392 118.919 118.700 -0.289 0.000 2.421 206 N HA -0.037 4.703 4.740 0.000 0.000 0.201 206 N C 0.787 176.036 175.510 -0.435 0.000 1.198 206 N CA 0.256 53.012 53.050 -0.489 0.000 0.838 206 N CB -0.013 37.877 38.487 -0.995 0.000 1.011 206 N HN 0.295 nan 8.380 nan 0.000 0.463 207 C N 0.597 119.703 119.300 -0.323 0.000 2.505 207 C HA 0.019 4.479 4.460 0.000 0.000 0.279 207 C C 2.357 177.444 174.990 0.161 0.000 1.316 207 C CA 0.092 58.886 59.018 -0.374 0.000 1.720 207 C CB -0.360 26.951 27.740 -0.716 0.000 2.050 207 C HN 0.506 nan 8.230 nan 0.000 0.493 208 E N 0.410 120.716 120.200 0.177 0.000 2.037 208 E HA -0.291 4.059 4.350 0.000 0.000 0.214 208 E C 1.542 178.267 176.600 0.208 0.000 1.041 208 E CA 1.995 58.507 56.400 0.186 0.000 0.872 208 E CB -0.552 29.191 29.700 0.072 0.000 0.785 208 E HN 0.717 nan 8.360 nan 0.000 0.476 209 Y N 0.849 121.211 120.300 0.103 0.000 2.723 209 Y HA -0.090 4.460 4.550 0.000 0.000 0.286 209 Y C 0.620 176.628 175.900 0.180 0.000 1.159 209 Y CA 0.798 58.988 58.100 0.151 0.000 1.442 209 Y CB -0.352 38.244 38.460 0.227 0.000 0.959 209 Y HN 0.073 nan 8.280 nan 0.000 0.581 210 E N -0.039 120.362 120.200 0.334 0.000 2.275 210 E HA 0.144 4.494 4.350 0.000 0.000 0.270 210 E C -1.240 175.525 176.600 0.276 0.000 0.882 210 E CA -0.820 55.755 56.400 0.291 0.000 0.758 210 E CB 1.080 30.979 29.700 0.331 0.000 1.195 210 E HN -0.043 nan 8.360 nan 0.000 0.419 211 D N 4.570 125.050 120.400 0.133 0.000 2.493 211 D HA 0.073 4.713 4.640 0.000 0.000 0.240 211 D C -2.060 174.165 176.300 -0.125 0.000 1.142 211 D CA -0.786 53.224 54.000 0.018 0.000 0.872 211 D CB 0.741 41.526 40.800 -0.026 0.000 1.173 211 D HN 0.233 nan 8.370 nan 0.000 0.467 212 P HA -0.026 nan 4.420 nan 0.000 0.273 212 P C -1.505 175.455 177.300 -0.568 0.000 1.252 212 P CA -0.586 61.975 63.100 -0.900 0.000 0.809 212 P CB -0.068 31.174 31.700 -0.764 0.000 1.017 213 P HA -0.216 nan 4.420 nan 0.000 0.198 213 P C -0.479 176.702 177.300 -0.198 0.000 1.043 213 P CA 1.396 64.320 63.100 -0.294 0.000 0.892 213 P CB -0.095 31.454 31.700 -0.252 0.000 0.701 214 N N -0.839 117.758 118.700 -0.171 0.000 3.894 214 N HA -0.071 4.669 4.740 0.000 0.000 0.270 214 N C 0.550 176.011 175.510 -0.081 0.000 0.990 214 N CA 0.442 53.421 53.050 -0.119 0.000 0.681 214 N CB -1.211 37.211 38.487 -0.108 0.000 1.331 214 N HN 0.300 nan 8.380 nan 0.000 0.612 215 E N 0.674 120.832 120.200 -0.070 0.000 2.235 215 E HA -0.346 4.004 4.350 0.000 0.000 0.232 215 E C 1.853 178.440 176.600 -0.022 0.000 0.881 215 E CA 2.260 58.637 56.400 -0.038 0.000 0.915 215 E CB -0.712 28.968 29.700 -0.034 0.000 0.933 215 E HN 0.630 nan 8.360 nan 0.000 0.555 216 G N 2.255 111.043 108.800 -0.019 0.000 2.960 216 G HA2 -0.391 3.569 3.960 0.000 0.000 0.269 216 G HA3 -0.391 3.569 3.960 0.000 0.000 0.269 216 G C 0.252 175.150 174.900 -0.003 0.000 1.073 216 G CA 1.484 46.578 45.100 -0.010 0.000 0.743 216 G HN 0.414 nan 8.290 nan 0.000 0.661 217 D N 2.274 122.663 120.400 -0.018 0.000 2.795 217 D HA 0.083 4.723 4.640 0.000 0.000 0.221 217 D C -1.415 174.889 176.300 0.006 0.000 1.108 217 D CA 0.122 54.109 54.000 -0.022 0.000 0.832 217 D CB 0.348 41.118 40.800 -0.050 0.000 1.183 217 D HN 0.171 nan 8.370 nan 0.000 0.503 218 P HA 0.136 nan 4.420 nan 0.000 0.293 218 P C -0.281 177.072 177.300 0.088 0.000 1.298 218 P CA -0.569 62.574 63.100 0.071 0.000 0.757 218 P CB 0.396 32.138 31.700 0.070 0.000 1.262 219 F N 0.685 120.657 119.950 0.035 0.000 2.420 219 F HA 0.179 4.706 4.527 0.000 0.000 0.352 219 F C 0.373 176.162 175.800 -0.019 0.000 1.108 219 F CA -0.441 57.585 58.000 0.043 0.000 1.162 219 F CB 0.169 39.231 39.000 0.104 0.000 1.118 219 F HN 0.076 nan 8.300 nan 0.000 0.510 220 D N 5.830 125.752 120.400 -0.798 0.000 2.325 220 D HA 0.008 4.648 4.640 0.000 0.000 0.251 220 D C 0.223 176.083 176.300 -0.733 0.000 1.196 220 D CA 0.099 53.690 54.000 -0.681 0.000 0.866 220 D CB 0.503 41.004 40.800 -0.498 0.000 1.101 220 D HN 0.610 nan 8.370 nan 0.000 0.476 221 Y N 2.313 122.558 120.300 -0.092 0.000 2.479 221 Y HA 0.307 4.857 4.550 0.000 0.000 0.283 221 Y C 1.738 177.685 175.900 0.079 0.000 1.109 221 Y CA 0.028 58.225 58.100 0.161 0.000 1.239 221 Y CB -0.252 38.400 38.460 0.319 0.000 1.108 221 Y HN 0.123 nan 8.280 nan 0.000 0.548 222 K N 1.428 121.892 120.400 0.106 0.000 2.555 222 K HA 0.262 4.582 4.320 0.000 0.000 0.193 222 K C 0.387 177.002 176.600 0.026 0.000 1.032 222 K CA 0.357 56.720 56.287 0.127 0.000 1.004 222 K CB -0.143 32.400 32.500 0.071 0.000 0.804 222 K HN 0.349 nan 8.250 nan 0.000 0.496 223 A N 1.682 124.481 122.820 -0.036 0.000 2.404 223 A HA 0.076 4.396 4.320 0.000 0.000 0.273 223 A C 0.384 177.963 177.584 -0.009 0.000 1.144 223 A CA -0.203 51.797 52.037 -0.062 0.000 0.806 223 A CB 0.368 19.282 19.000 -0.145 0.000 1.080 223 A HN 0.182 nan 8.150 nan 0.000 0.509 224 Q N 1.214 121.007 119.800 -0.013 0.000 3.076 224 Q HA 0.646 4.986 4.340 0.000 0.000 0.212 224 Q C -0.049 175.914 176.000 -0.061 0.000 1.168 224 Q CA -0.062 55.744 55.803 0.006 0.000 0.333 224 Q CB 0.608 29.362 28.738 0.027 0.000 5.777 224 Q HN 0.911 nan 8.270 nan 0.000 0.315 225 A N 1.743 124.519 122.820 -0.072 0.000 2.984 225 A HA 0.306 4.626 4.320 0.000 0.000 0.320 225 A C -1.403 176.033 177.584 -0.247 0.000 1.142 225 A CA -0.607 51.299 52.037 -0.219 0.000 0.772 225 A CB 0.324 19.146 19.000 -0.296 0.000 1.195 225 A HN 0.339 nan 8.150 nan 0.000 0.459 226 D N 1.385 121.640 120.400 -0.241 0.000 2.225 226 D HA 0.614 5.254 4.640 0.000 0.000 0.249 226 D C -0.254 175.787 176.300 -0.431 0.000 1.052 226 D CA 0.916 54.804 54.000 -0.187 0.000 0.909 226 D CB 1.436 42.181 40.800 -0.092 0.000 1.186 226 D HN 0.532 nan 8.370 nan 0.000 0.431 227 T N 0.653 114.979 114.554 -0.380 0.000 0.571 227 T HA -0.124 4.226 4.350 0.000 0.000 0.771 227 T C -1.075 173.047 174.700 -0.965 0.000 0.992 227 T CA -0.119 61.680 62.100 -0.502 0.000 4.060 227 T CB -1.214 67.415 68.868 -0.398 0.000 2.294 227 T HN 0.279 nan 8.240 nan 0.000 0.396 228 F N 2.137 121.810 119.950 -0.461 0.000 2.581 228 F HA 0.538 5.065 4.527 0.000 0.000 0.311 228 F C -0.319 175.104 175.800 -0.629 0.000 1.113 228 F CA -1.240 56.472 58.000 -0.480 0.000 0.935 228 F CB 1.368 40.108 39.000 -0.435 0.000 1.232 228 F HN 0.520 nan 8.300 nan 0.000 0.445 229 Y N 3.242 123.419 120.300 -0.206 0.000 2.888 229 Y HA 0.439 4.989 4.550 0.000 0.000 0.341 229 Y C 0.623 176.318 175.900 -0.341 0.000 1.241 229 Y CA -0.849 57.090 58.100 -0.268 0.000 1.440 229 Y CB -0.134 38.174 38.460 -0.253 0.000 1.517 229 Y HN 0.518 nan 8.280 nan 0.000 0.518 230 M N 1.020 120.372 119.600 -0.413 0.000 1.703 230 M HA 0.103 4.583 4.480 0.000 0.000 0.141 230 M C 0.222 176.263 176.300 -0.432 0.000 1.136 230 M CA 0.327 55.363 55.300 -0.440 0.000 0.771 230 M CB 0.220 32.442 32.600 -0.630 0.000 0.942 230 M HN 0.563 nan 8.290 nan 0.000 0.416 231 N N -0.629 117.865 118.700 -0.344 0.000 4.121 231 N HA 0.070 4.811 4.740 0.000 0.000 0.134 231 N C -2.119 173.385 175.510 -0.009 0.000 1.370 231 N CA -0.150 52.811 53.050 -0.149 0.000 1.272 231 N CB -0.024 38.417 38.487 -0.076 0.000 1.726 231 N HN 0.285 nan 8.380 nan 0.000 0.750 232 V N 1.856 121.817 119.914 0.079 0.000 2.450 232 V HA 0.132 4.252 4.120 0.000 0.000 0.281 232 V C 1.258 177.409 176.094 0.095 0.000 1.019 232 V CA 0.239 62.612 62.300 0.122 0.000 1.062 232 V CB 0.518 32.462 31.823 0.202 0.000 0.979 232 V HN 0.562 nan 8.190 nan 0.000 0.477 233 E N 2.556 122.797 120.200 0.067 0.000 4.034 233 E HA 0.599 4.949 4.350 0.000 0.000 0.297 233 E C 0.057 176.690 176.600 0.055 0.000 1.372 233 E CA -0.122 56.311 56.400 0.054 0.000 1.555 233 E CB 1.350 31.075 29.700 0.041 0.000 1.488 233 E HN 0.712 nan 8.360 nan 0.000 0.782 234 S N -1.728 113.998 115.700 0.044 0.000 2.597 234 S HA 0.166 4.636 4.470 0.000 0.000 0.274 234 S C -0.051 174.568 174.600 0.032 0.000 1.132 234 S CA -0.523 57.702 58.200 0.041 0.000 0.835 234 S CB 0.950 64.176 63.200 0.043 0.000 1.092 234 S HN 0.175 nan 8.310 nan 0.000 0.457 235 V N 1.838 121.770 119.914 0.030 0.000 2.436 235 V HA 0.472 4.592 4.120 0.000 0.000 0.240 235 V C 2.049 178.157 176.094 0.023 0.000 1.040 235 V CA 1.321 63.634 62.300 0.023 0.000 1.052 235 V CB -0.273 31.562 31.823 0.020 0.000 0.707 235 V HN 1.542 nan 8.190 nan 0.000 0.469 236 G N -0.290 108.526 108.800 0.027 0.000 3.382 236 G HA2 -0.220 3.740 3.960 0.000 0.000 0.214 236 G HA3 -0.220 3.740 3.960 0.000 0.000 0.214 236 G C 1.188 176.105 174.900 0.029 0.000 1.025 236 G CA 0.789 45.904 45.100 0.025 0.000 0.869 236 G HN 0.514 nan 8.290 nan 0.000 0.458 237 S N -0.057 115.663 115.700 0.033 0.000 2.428 237 S HA 0.078 4.548 4.470 0.000 0.000 0.240 237 S C 0.971 175.592 174.600 0.035 0.000 1.036 237 S CA 1.382 59.605 58.200 0.039 0.000 1.009 237 S CB 0.030 63.259 63.200 0.049 0.000 0.803 237 S HN 0.639 nan 8.310 nan 0.000 0.486 238 I N 0.789 121.378 120.570 0.032 0.000 2.802 238 I HA 0.398 4.568 4.170 0.000 0.000 0.298 238 I C -3.049 173.084 176.117 0.026 0.000 1.176 238 I CA -2.811 58.505 61.300 0.027 0.000 1.025 238 I CB 2.612 40.629 38.000 0.028 0.000 1.243 238 I HN -0.151 nan 8.210 nan 0.000 0.424 239 P HA 0.078 nan 4.420 nan 0.000 0.276 239 P C 1.056 178.372 177.300 0.027 0.000 1.243 239 P CA -0.314 62.799 63.100 0.022 0.000 0.768 239 P CB 0.753 32.462 31.700 0.015 0.000 0.856 240 V N 2.246 122.181 119.914 0.035 0.000 2.402 240 V HA -0.373 3.747 4.120 0.000 0.000 0.264 240 V C 1.895 178.017 176.094 0.047 0.000 1.112 240 V CA 2.438 64.767 62.300 0.049 0.000 1.110 240 V CB -1.481 30.377 31.823 0.058 0.000 0.689 240 V HN 0.591 nan 8.190 nan 0.000 0.459 241 D N 0.136 120.552 120.400 0.027 0.000 2.077 241 D HA -0.227 4.413 4.640 0.000 0.000 0.196 241 D C 2.022 178.324 176.300 0.003 0.000 0.986 241 D CA 1.683 55.686 54.000 0.006 0.000 0.829 241 D CB -0.641 40.155 40.800 -0.006 0.000 0.983 241 D HN 0.468 nan 8.370 nan 0.000 0.453 242 Q N 0.427 120.231 119.800 0.007 0.000 2.135 242 Q HA -0.054 4.286 4.340 0.000 0.000 0.204 242 Q C 2.612 178.622 176.000 0.017 0.000 0.981 242 Q CA 0.690 56.497 55.803 0.006 0.000 0.856 242 Q CB -0.582 28.160 28.738 0.007 0.000 0.902 242 Q HN 0.308 nan 8.270 nan 0.000 0.425 243 V N 0.629 120.561 119.914 0.030 0.000 3.140 243 V HA -0.141 3.979 4.120 0.000 0.000 0.269 243 V C 1.951 178.078 176.094 0.054 0.000 1.149 243 V CA 1.074 63.400 62.300 0.044 0.000 1.162 243 V CB -0.289 31.567 31.823 0.055 0.000 0.756 243 V HN 0.091 nan 8.190 nan 0.000 0.523 244 V N -2.112 117.826 119.914 0.041 0.000 3.484 244 V HA 0.093 4.213 4.120 0.000 0.000 0.252 244 V C 1.904 177.996 176.094 -0.004 0.000 1.282 244 V CA 0.651 62.974 62.300 0.039 0.000 1.104 244 V CB 1.112 32.950 31.823 0.024 0.000 0.868 244 V HN 0.330 nan 8.190 nan 0.000 0.457 245 V N 0.497 120.402 119.914 -0.014 0.000 2.283 245 V HA -0.090 4.030 4.120 0.000 0.000 0.239 245 V C 2.470 178.559 176.094 -0.009 0.000 1.035 245 V CA 1.679 63.964 62.300 -0.024 0.000 1.018 245 V CB -0.745 31.063 31.823 -0.025 0.000 0.658 245 V HN 0.379 nan 8.190 nan 0.000 0.459 246 R N 0.668 121.167 120.500 -0.001 0.000 2.170 246 R HA -0.145 4.195 4.340 0.000 0.000 0.242 246 R C 2.303 178.608 176.300 0.009 0.000 1.145 246 R CA 1.396 57.498 56.100 0.003 0.000 0.984 246 R CB -0.852 29.451 30.300 0.005 0.000 0.869 246 R HN 0.626 nan 8.270 nan 0.000 0.455 247 G N 1.947 110.756 108.800 0.015 0.000 2.575 247 G HA2 -0.246 3.715 3.960 0.000 0.000 0.215 247 G HA3 -0.246 3.715 3.960 0.000 0.000 0.215 247 G C 1.359 176.267 174.900 0.012 0.000 1.262 247 G CA 0.870 45.983 45.100 0.022 0.000 0.807 247 G HN 0.212 nan 8.290 nan 0.000 0.567 248 I N 1.301 121.875 120.570 0.006 0.000 2.597 248 I HA -0.162 4.008 4.170 0.000 0.000 0.262 248 I C 2.166 178.280 176.117 -0.004 0.000 1.194 248 I CA 1.431 62.730 61.300 -0.002 0.000 1.437 248 I CB -0.278 37.712 38.000 -0.016 0.000 1.096 248 I HN 0.211 nan 8.210 nan 0.000 0.451 249 D N 0.636 121.035 120.400 -0.002 0.000 2.154 249 D HA -0.114 4.526 4.640 0.000 0.000 0.211 249 D C 2.128 178.429 176.300 0.003 0.000 0.977 249 D CA 1.695 55.694 54.000 -0.001 0.000 0.869 249 D CB -0.116 40.682 40.800 -0.002 0.000 1.022 249 D HN 0.080 nan 8.370 nan 0.000 0.461 250 T N 1.128 115.686 114.554 0.007 0.000 2.635 250 T HA -0.201 4.149 4.350 0.000 0.000 0.267 250 T C 1.847 176.552 174.700 0.008 0.000 1.040 250 T CA 1.527 63.633 62.100 0.011 0.000 1.156 250 T CB -0.638 68.239 68.868 0.016 0.000 0.863 250 T HN 0.121 nan 8.240 nan 0.000 0.430 251 L N 1.363 122.590 121.223 0.006 0.000 2.021 251 L HA -0.204 4.136 4.340 0.000 0.000 0.215 251 L C 2.550 179.420 176.870 0.000 0.000 1.074 251 L CA 2.074 56.915 54.840 0.002 0.000 0.760 251 L CB -1.071 40.989 42.059 0.001 0.000 0.889 251 L HN 0.346 nan 8.230 nan 0.000 0.433 252 Q N -0.732 119.067 119.800 -0.000 0.000 2.096 252 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 252 Q C 2.273 178.272 176.000 -0.001 0.000 0.982 252 Q CA 2.073 57.874 55.803 -0.002 0.000 0.850 252 Q CB -0.089 28.648 28.738 -0.003 0.000 0.901 252 Q HN 0.569 nan 8.270 nan 0.000 0.422 253 K N 0.207 120.608 120.400 0.002 0.000 2.063 253 K HA -0.167 4.153 4.320 0.000 0.000 0.208 253 K C 2.168 178.768 176.600 0.000 0.000 1.048 253 K CA 1.588 57.877 56.287 0.003 0.000 0.928 253 K CB 0.010 32.514 32.500 0.007 0.000 0.713 253 K HN 0.173 nan 8.250 nan 0.000 0.442 254 K N 0.531 120.931 120.400 -0.000 0.000 1.969 254 K HA -0.135 4.185 4.320 0.000 0.000 0.216 254 K C 1.900 178.498 176.600 -0.004 0.000 1.048 254 K CA 1.669 57.954 56.287 -0.003 0.000 0.948 254 K CB -0.442 32.056 32.500 -0.003 0.000 0.726 254 K HN -0.079 nan 8.250 nan 0.000 0.442 255 V N 1.339 121.250 119.914 -0.004 0.000 2.876 255 V HA -0.292 3.828 4.120 0.000 0.000 0.265 255 V C 2.038 178.130 176.094 -0.003 0.000 1.135 255 V CA 1.917 64.214 62.300 -0.004 0.000 1.152 255 V CB -1.132 30.689 31.823 -0.003 0.000 0.727 255 V HN 0.408 nan 8.190 nan 0.000 0.511 256 A N 0.601 123.419 122.820 -0.003 0.000 1.901 256 A HA -0.021 4.300 4.320 0.000 0.000 0.210 256 A C 2.308 179.890 177.584 -0.004 0.000 1.208 256 A CA 1.008 53.043 52.037 -0.003 0.000 0.644 256 A CB -0.514 18.485 19.000 -0.001 0.000 0.863 256 A HN 0.656 nan 8.150 nan 0.000 0.454 257 S N -0.447 115.251 115.700 -0.005 0.000 2.584 257 S HA -0.023 4.447 4.470 0.000 0.000 0.240 257 S C 1.199 175.794 174.600 -0.008 0.000 0.975 257 S CA 1.163 59.359 58.200 -0.007 0.000 0.949 257 S CB -0.501 62.692 63.200 -0.010 0.000 0.761 257 S HN 0.251 nan 8.310 nan 0.000 0.536 258 I N -0.168 120.398 120.570 -0.006 0.000 2.927 258 I HA 0.274 4.444 4.170 0.000 0.000 0.268 258 I C 1.888 178.002 176.117 -0.005 0.000 1.153 258 I CA 0.251 61.547 61.300 -0.006 0.000 1.459 258 I CB -0.513 37.483 38.000 -0.006 0.000 1.149 258 I HN 0.235 nan 8.210 nan 0.000 0.443 259 L N -0.273 120.948 121.223 -0.004 0.000 2.072 259 L HA -0.099 4.241 4.340 0.000 0.000 0.205 259 L C 2.291 179.159 176.870 -0.003 0.000 1.079 259 L CA 1.417 56.255 54.840 -0.003 0.000 0.752 259 L CB -0.848 41.210 42.059 -0.002 0.000 0.906 259 L HN 0.195 nan 8.230 nan 0.000 0.436 260 L N -0.519 120.702 121.223 -0.004 0.000 2.083 260 L HA -0.123 4.217 4.340 0.000 0.000 0.209 260 L C 2.394 179.261 176.870 -0.005 0.000 1.083 260 L CA 2.095 56.933 54.840 -0.004 0.000 0.752 260 L CB -0.895 41.162 42.059 -0.004 0.000 0.899 260 L HN 0.193 nan 8.230 nan 0.000 0.433 261 A N -0.900 121.916 122.820 -0.006 0.000 1.930 261 A HA -0.049 4.271 4.320 0.000 0.000 0.215 261 A C 2.234 179.815 177.584 -0.005 0.000 1.176 261 A CA 1.271 53.304 52.037 -0.007 0.000 0.632 261 A CB -0.765 18.230 19.000 -0.009 0.000 0.819 261 A HN 0.454 nan 8.150 nan 0.000 0.445 262 L N -0.392 120.828 121.223 -0.005 0.000 2.349 262 L HA -0.155 4.185 4.340 0.000 0.000 0.220 262 L C 2.489 179.357 176.870 -0.003 0.000 1.130 262 L CA 1.494 56.332 54.840 -0.004 0.000 0.791 262 L CB -0.455 41.602 42.059 -0.003 0.000 0.918 262 L HN 0.398 nan 8.230 nan 0.000 0.444 263 T N -1.245 113.308 114.554 -0.003 0.000 2.837 263 T HA -0.132 4.218 4.350 0.000 0.000 0.248 263 T C 1.546 176.244 174.700 -0.002 0.000 1.033 263 T CA 0.682 62.781 62.100 -0.002 0.000 1.150 263 T CB -0.036 68.831 68.868 -0.002 0.000 0.865 263 T HN 0.344 nan 8.240 nan 0.000 0.425 264 Q N 0.513 120.311 119.800 -0.003 0.000 2.576 264 Q HA 0.069 4.409 4.340 0.000 0.000 0.218 264 Q C 1.633 177.631 176.000 -0.003 0.000 0.983 264 Q CA 0.694 56.495 55.803 -0.003 0.000 0.920 264 Q CB -0.275 28.461 28.738 -0.004 0.000 0.973 264 Q HN 0.458 nan 8.270 nan 0.000 0.528 265 M N -0.918 118.680 119.600 -0.003 0.000 2.292 265 M HA 0.051 4.531 4.480 0.000 0.000 0.286 265 M C 0.230 176.528 176.300 -0.003 0.000 1.002 265 M CA 0.200 55.498 55.300 -0.003 0.000 1.029 265 M CB 0.813 33.410 32.600 -0.004 0.000 1.537 265 M HN -0.066 nan 8.290 nan 0.000 0.543 266 D N 0.305 120.704 120.400 -0.002 0.000 2.305 266 D HA -0.044 4.597 4.640 0.000 0.000 0.206 266 D C 1.653 177.952 176.300 -0.001 0.000 0.974 266 D CA 0.789 54.788 54.000 -0.002 0.000 0.871 266 D CB 0.289 41.089 40.800 -0.001 0.000 0.947 266 D HN 0.334 nan 8.370 nan 0.000 0.516 267 Q N 0.635 120.434 119.800 -0.001 0.000 2.364 267 Q HA -0.025 4.315 4.340 0.000 0.000 0.209 267 Q C 0.060 176.059 176.000 -0.001 0.000 0.977 267 Q CA 0.940 56.743 55.803 -0.001 0.000 0.885 267 Q CB 0.270 29.007 28.738 -0.001 0.000 0.941 267 Q HN 0.465 nan 8.270 nan 0.000 0.464 268 D N 0.000 120.399 120.400 -0.002 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 268 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683