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 3ngv_1_A DATA FIRST_RESID 2 DATA SEQUENCE QPWKALDAEQ ALYVYKRcYE DHLPSGSDRK TYMTLWNAWR LEPNDAITHc DATA SEQUENCE YAKcVLTGLQ IYDPQENAFK SDRIPVQYQA YKTITQSKQK EVTEYQKALA DATA SEQUENCE AANAKSGScV DLYNAYLPVH NRFVNLSRQL YHGTVEGAAK IYAAMPEIKQ DATA SEQUENCE KGESFHAYcE KRAWKGNKQS EWKNGRRYKL TGSPELKDAI DcIFRGLRYM DATA SEQUENCE DDTGLKVDEI VRDFNLINKS ELEPEVRSVL AScKGSEAYD YYVcLVNSRL DATA SEQUENCE KQHFKNAFDF HELRSADYAY LLRGKVYENP EKVKEEMKKL NTTVHF 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.022 176.000 0.037 0.000 1.003 2 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 2 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 3 P HA 0.018 nan 4.420 nan 0.000 0.268 3 P C -0.693 176.677 177.300 0.116 0.000 1.208 3 P CA -0.170 62.981 63.100 0.085 0.000 0.777 3 P CB 0.381 32.122 31.700 0.068 0.000 0.875 4 W N 2.362 123.663 121.300 0.002 0.000 2.314 4 W HA 0.138 4.778 4.660 -0.033 0.000 0.339 4 W C 0.353 176.882 176.519 0.017 0.000 1.293 4 W CA 0.232 57.584 57.345 0.012 0.000 1.288 4 W CB 0.409 29.878 29.460 0.016 0.000 1.186 4 W HN 0.146 nan 8.180 nan 0.000 0.566 5 K N 5.219 125.109 120.400 -0.851 0.000 2.164 5 K HA 0.642 4.943 4.320 -0.031 0.000 0.258 5 K C -0.353 175.399 176.600 -1.414 0.000 0.951 5 K CA -0.563 55.247 56.287 -0.796 0.000 0.844 5 K CB 1.277 33.495 32.500 -0.470 0.000 1.099 5 K HN 0.485 nan 8.250 nan 0.000 0.435 6 A N 3.978 126.349 122.820 -0.749 0.000 2.507 6 A HA 0.264 4.565 4.320 -0.031 0.000 0.235 6 A C -0.373 177.100 177.584 -0.184 0.000 1.070 6 A CA -0.066 51.732 52.037 -0.399 0.000 0.768 6 A CB -0.195 18.796 19.000 -0.014 0.000 1.011 6 A HN 0.696 nan 8.150 nan 0.000 0.502 7 L N 1.953 123.237 121.223 0.102 0.000 2.292 7 L HA 0.306 4.627 4.340 -0.031 0.000 0.284 7 L C 0.166 177.217 176.870 0.301 0.000 1.065 7 L CA -0.828 54.126 54.840 0.189 0.000 0.806 7 L CB 1.186 43.425 42.059 0.300 0.000 1.175 7 L HN 0.955 nan 8.230 nan 0.000 0.431 8 D N 2.232 122.731 120.400 0.166 0.000 2.478 8 D HA 0.253 4.874 4.640 -0.031 0.000 0.269 8 D C 0.948 177.153 176.300 -0.158 0.000 1.232 8 D CA -0.172 53.799 54.000 -0.048 0.000 1.059 8 D CB 0.892 41.677 40.800 -0.025 0.000 1.104 8 D HN 0.453 nan 8.370 nan 0.000 0.566 9 A N -0.725 121.748 122.820 -0.578 0.000 1.933 9 A HA -0.207 4.094 4.320 -0.031 0.000 0.218 9 A C 1.945 179.459 177.584 -0.118 0.000 1.175 9 A CA 1.661 53.358 52.037 -0.566 0.000 0.628 9 A CB -0.941 17.304 19.000 -1.258 0.000 0.814 9 A HN 0.699 nan 8.150 nan 0.000 0.444 10 E N 0.289 120.460 120.200 -0.048 0.000 2.072 10 E HA -0.230 4.101 4.350 -0.031 0.000 0.191 10 E C 2.042 178.840 176.600 0.330 0.000 0.985 10 E CA 1.642 58.176 56.400 0.224 0.000 0.801 10 E CB -0.307 29.483 29.700 0.151 0.000 0.750 10 E HN 0.774 nan 8.360 nan 0.000 0.452 11 Q N 0.015 119.946 119.800 0.218 0.000 2.084 11 Q HA -0.102 4.219 4.340 -0.031 0.000 0.202 11 Q C 2.222 178.357 176.000 0.226 0.000 0.978 11 Q CA 1.660 57.596 55.803 0.222 0.000 0.844 11 Q CB -0.202 28.623 28.738 0.145 0.000 0.898 11 Q HN 0.330 nan 8.270 nan 0.000 0.426 12 A N 0.739 123.681 122.820 0.204 0.000 1.898 12 A HA -0.154 4.147 4.320 -0.031 0.000 0.216 12 A C 2.040 179.601 177.584 -0.039 0.000 1.181 12 A CA 1.032 53.100 52.037 0.052 0.000 0.620 12 A CB -0.553 18.610 19.000 0.272 0.000 0.819 12 A HN 0.337 nan 8.150 nan 0.000 0.442 13 L N -1.610 119.806 121.223 0.322 0.000 2.083 13 L HA -0.126 4.195 4.340 -0.031 0.000 0.209 13 L C 2.269 179.409 176.870 0.450 0.000 1.083 13 L CA 2.175 57.325 54.840 0.517 0.000 0.752 13 L CB -0.785 41.619 42.059 0.576 0.000 0.899 13 L HN 0.536 nan 8.230 nan 0.000 0.433 14 Y N -0.848 119.650 120.300 0.331 0.000 2.097 14 Y HA -0.292 4.237 4.550 -0.034 0.000 0.282 14 Y C 2.331 178.220 175.900 -0.019 0.000 1.152 14 Y CA 2.385 60.505 58.100 0.034 0.000 1.136 14 Y CB -0.512 38.001 38.460 0.087 0.000 0.975 14 Y HN 0.006 nan 8.280 nan 0.000 0.498 15 V N -0.319 119.629 119.914 0.057 0.000 2.287 15 V HA -0.354 3.747 4.120 -0.031 0.000 0.248 15 V C 2.096 178.093 176.094 -0.162 0.000 1.053 15 V CA 2.293 64.534 62.300 -0.098 0.000 1.027 15 V CB -1.034 30.665 31.823 -0.207 0.000 0.646 15 V HN 0.457 nan 8.190 nan 0.000 0.447 16 Y N 1.490 121.824 120.300 0.057 0.000 2.181 16 Y HA -0.226 4.306 4.550 -0.031 0.000 0.288 16 Y C 2.484 178.422 175.900 0.064 0.000 1.146 16 Y CA 1.708 59.816 58.100 0.012 0.000 1.164 16 Y CB -0.934 37.627 38.460 0.168 0.000 0.982 16 Y HN 0.441 nan 8.280 nan 0.000 0.515 17 K N 0.140 120.678 120.400 0.231 0.000 2.148 17 K HA -0.141 4.160 4.320 -0.031 0.000 0.204 17 K C 2.052 178.676 176.600 0.039 0.000 1.050 17 K CA 1.357 57.765 56.287 0.201 0.000 0.942 17 K CB -0.211 32.354 32.500 0.108 0.000 0.724 17 K HN -0.063 nan 8.250 nan 0.000 0.446 18 R N 1.029 121.413 120.500 -0.193 0.000 2.090 18 R HA 0.056 4.377 4.340 -0.031 0.000 0.228 18 R C 1.661 177.973 176.300 0.020 0.000 1.110 18 R CA 1.556 57.542 56.100 -0.190 0.000 0.973 18 R CB -1.030 29.035 30.300 -0.391 0.000 0.869 18 R HN 0.424 nan 8.270 nan 0.000 0.440 19 c N -0.229 118.398 118.600 0.045 0.000 2.440 19 c HA -0.008 4.543 4.570 -0.031 0.000 0.278 19 c C 2.203 176.535 174.090 0.404 0.000 1.295 19 c CA 0.340 56.771 56.329 0.170 0.000 1.738 19 c CB -1.131 41.304 42.510 -0.125 0.000 1.987 19 c HN 0.443 nan 8.230 nan 0.000 0.492 20 Y N 1.449 121.975 120.300 0.376 0.000 2.181 20 Y HA -0.155 4.375 4.550 -0.032 0.000 0.288 20 Y C 2.429 178.444 175.900 0.192 0.000 1.146 20 Y CA 1.596 59.898 58.100 0.336 0.000 1.164 20 Y CB -0.768 37.839 38.460 0.245 0.000 0.982 20 Y HN 0.441 nan 8.280 nan 0.000 0.515 21 E N -0.350 120.011 120.200 0.269 0.000 2.085 21 E HA -0.207 4.124 4.350 -0.031 0.000 0.194 21 E C 1.248 177.889 176.600 0.067 0.000 0.994 21 E CA 1.474 57.950 56.400 0.126 0.000 0.801 21 E CB -0.101 29.628 29.700 0.049 0.000 0.743 21 E HN 0.441 nan 8.360 nan 0.000 0.453 22 D N -1.327 119.097 120.400 0.041 0.000 2.348 22 D HA -0.009 4.612 4.640 -0.031 0.000 0.211 22 D C 1.251 177.266 176.300 -0.476 0.000 0.998 22 D CA 0.769 54.660 54.000 -0.182 0.000 0.873 22 D CB 0.285 40.962 40.800 -0.204 0.000 0.925 22 D HN 0.297 nan 8.370 nan 0.000 0.524 23 H N -1.150 118.031 119.070 0.185 0.000 3.266 23 H HA 0.149 4.686 4.556 -0.031 0.000 0.246 23 H C 0.372 175.846 175.328 0.242 0.000 0.998 23 H CA -0.389 55.790 56.048 0.219 0.000 1.152 23 H CB 0.985 30.927 29.762 0.299 0.000 1.466 23 H HN 0.035 nan 8.280 nan 0.000 0.481 24 L N 4.444 125.875 121.223 0.346 0.000 2.410 24 L HA 0.250 4.571 4.340 -0.031 0.000 0.273 24 L C -2.297 174.521 176.870 -0.087 0.000 1.144 24 L CA -1.307 53.588 54.840 0.091 0.000 0.863 24 L CB 0.581 42.737 42.059 0.162 0.000 1.140 24 L HN -0.160 nan 8.230 nan 0.000 0.463 25 P HA 0.199 nan 4.420 nan 0.000 0.270 25 P C -1.211 176.021 177.300 -0.113 0.000 1.223 25 P CA -0.241 62.743 63.100 -0.193 0.000 0.785 25 P CB 0.719 32.255 31.700 -0.274 0.000 0.923 26 S N -0.187 115.467 115.700 -0.077 0.000 2.681 26 S HA 0.800 5.251 4.470 -0.031 0.000 0.299 26 S C 0.460 175.031 174.600 -0.047 0.000 1.113 26 S CA 0.009 58.176 58.200 -0.055 0.000 1.013 26 S CB 1.133 64.311 63.200 -0.037 0.000 1.076 26 S HN 0.904 nan 8.310 nan 0.000 0.534 27 G N 1.454 110.229 108.800 -0.042 0.000 2.525 27 G HA2 -0.295 3.646 3.960 -0.031 0.000 0.248 27 G HA3 -0.295 3.646 3.960 -0.031 0.000 0.248 27 G C 0.885 175.764 174.900 -0.035 0.000 1.238 27 G CA 0.876 45.956 45.100 -0.035 0.000 0.926 27 G HN 2.072 nan 8.290 nan 0.000 0.574 28 S N 0.164 115.848 115.700 -0.028 0.000 2.481 28 S HA 0.002 4.453 4.470 -0.031 0.000 0.231 28 S C 1.535 176.120 174.600 -0.024 0.000 0.996 28 S CA 1.838 60.022 58.200 -0.027 0.000 0.942 28 S CB -0.113 63.074 63.200 -0.023 0.000 0.768 28 S HN 1.086 nan 8.310 nan 0.000 0.520 29 D N 0.828 121.222 120.400 -0.010 0.000 2.339 29 D HA 0.042 4.663 4.640 -0.031 0.000 0.217 29 D C 1.666 177.995 176.300 0.048 0.000 1.050 29 D CA -0.108 53.908 54.000 0.026 0.000 0.856 29 D CB -0.435 40.411 40.800 0.078 0.000 0.922 29 D HN 0.489 nan 8.370 nan 0.000 0.518 30 R N 1.423 121.912 120.500 -0.018 0.000 2.075 30 R HA -0.126 4.196 4.340 -0.031 0.000 0.232 30 R C 2.062 178.310 176.300 -0.087 0.000 1.126 30 R CA 1.358 57.422 56.100 -0.059 0.000 0.963 30 R CB -0.056 30.192 30.300 -0.088 0.000 0.858 30 R HN 0.117 nan 8.270 nan 0.000 0.435 31 K N -0.418 119.929 120.400 -0.088 0.000 2.097 31 K HA -0.110 4.191 4.320 -0.031 0.000 0.206 31 K C 1.624 178.133 176.600 -0.152 0.000 1.049 31 K CA 1.947 58.169 56.287 -0.109 0.000 0.933 31 K CB -0.046 32.404 32.500 -0.084 0.000 0.717 31 K HN 0.149 nan 8.250 nan 0.000 0.442 32 T N 0.161 114.603 114.554 -0.186 0.000 2.777 32 T HA -0.118 4.213 4.350 -0.031 0.000 0.266 32 T C 1.433 175.871 174.700 -0.438 0.000 1.040 32 T CA 1.466 63.389 62.100 -0.293 0.000 1.141 32 T CB -0.335 68.317 68.868 -0.359 0.000 0.868 32 T HN 0.283 nan 8.240 nan 0.000 0.444 33 Y N 0.598 120.627 120.300 -0.451 0.000 2.163 33 Y HA -0.031 4.502 4.550 -0.030 0.000 0.288 33 Y C 2.513 177.873 175.900 -0.900 0.000 1.136 33 Y CA 0.988 58.547 58.100 -0.902 0.000 1.147 33 Y CB -0.507 37.196 38.460 -1.262 0.000 0.987 33 Y HN 0.103 nan 8.280 nan 0.000 0.509 34 M N 0.495 119.857 119.600 -0.397 0.000 2.080 34 M HA -0.192 4.269 4.480 -0.031 0.000 0.260 34 M C 2.254 178.493 176.300 -0.102 0.000 1.068 34 M CA 2.521 57.683 55.300 -0.229 0.000 1.109 34 M CB -1.027 31.455 32.600 -0.197 0.000 1.342 34 M HN 0.358 nan 8.290 nan 0.000 0.405 35 T N -1.572 112.914 114.554 -0.113 0.000 2.788 35 T HA -0.120 4.211 4.350 -0.031 0.000 0.268 35 T C 1.907 176.623 174.700 0.027 0.000 1.044 35 T CA 1.665 63.745 62.100 -0.035 0.000 1.139 35 T CB -0.895 67.943 68.868 -0.049 0.000 0.867 35 T HN 0.477 nan 8.240 nan 0.000 0.454 36 L N -1.345 119.870 121.223 -0.013 0.000 2.007 36 L HA 0.084 4.405 4.340 -0.031 0.000 0.205 36 L C 2.936 180.000 176.870 0.324 0.000 1.073 36 L CA 1.133 56.043 54.840 0.117 0.000 0.744 36 L CB -0.558 41.539 42.059 0.064 0.000 0.898 36 L HN 0.281 nan 8.230 nan 0.000 0.435 37 W N 0.097 121.444 121.300 0.078 0.000 2.363 37 W HA -0.151 4.489 4.660 -0.033 0.000 0.296 37 W C 2.467 179.076 176.519 0.150 0.000 1.212 37 W CA 0.560 57.948 57.345 0.072 0.000 1.260 37 W CB -1.365 28.050 29.460 -0.075 0.000 1.131 37 W HN 0.286 nan 8.180 nan 0.000 0.530 38 N N 0.533 119.488 118.700 0.425 0.000 2.381 38 N HA -0.090 4.631 4.740 -0.031 0.000 0.182 38 N C 1.326 177.082 175.510 0.411 0.000 1.025 38 N CA 1.338 54.620 53.050 0.387 0.000 0.888 38 N CB -0.015 38.607 38.487 0.224 0.000 0.965 38 N HN 0.030 nan 8.380 nan 0.000 0.438 39 A N -0.738 122.299 122.820 0.361 0.000 2.307 39 A HA 0.099 4.400 4.320 -0.031 0.000 0.218 39 A C -0.359 177.525 177.584 0.500 0.000 1.228 39 A CA -0.426 51.821 52.037 0.350 0.000 0.857 39 A CB -0.644 18.490 19.000 0.224 0.000 0.897 39 A HN 0.460 nan 8.150 nan 0.000 0.495 40 W N -0.414 121.029 121.300 0.237 0.000 5.538 40 W HA -0.216 4.425 4.660 -0.030 0.000 0.377 40 W C 0.225 176.962 176.519 0.363 0.000 1.406 40 W CA 0.761 58.276 57.345 0.283 0.000 0.940 40 W CB -1.862 27.724 29.460 0.210 0.000 2.536 40 W HN 0.371 nan 8.180 nan 0.000 1.504 41 R N 0.825 121.581 120.500 0.428 0.000 2.229 41 R HA 0.447 4.769 4.340 -0.031 0.000 0.332 41 R C 0.465 176.959 176.300 0.323 0.000 0.989 41 R CA -0.936 55.381 56.100 0.362 0.000 0.842 41 R CB 0.554 31.015 30.300 0.268 0.000 1.119 41 R HN 0.036 nan 8.270 nan 0.000 0.456 42 L N 4.038 125.385 121.223 0.207 0.000 2.437 42 L HA 0.163 4.484 4.340 -0.031 0.000 0.243 42 L C 0.004 177.088 176.870 0.358 0.000 1.346 42 L CA 0.504 55.442 54.840 0.163 0.000 1.233 42 L CB -0.445 41.555 42.059 -0.099 0.000 1.436 42 L HN 0.560 nan 8.230 nan 0.000 0.416 43 E N 1.331 121.766 120.200 0.392 0.000 2.416 43 E HA 0.484 4.815 4.350 -0.031 0.000 0.273 43 E C -2.474 174.328 176.600 0.337 0.000 0.935 43 E CA -2.013 54.578 56.400 0.318 0.000 0.784 43 E CB 2.343 32.159 29.700 0.193 0.000 1.301 43 E HN 0.009 nan 8.360 nan 0.000 0.454 44 P HA -0.042 nan 4.420 nan 0.000 0.274 44 P C -0.519 176.863 177.300 0.137 0.000 1.260 44 P CA -0.300 62.860 63.100 0.100 0.000 0.793 44 P CB 0.480 32.167 31.700 -0.022 0.000 1.048 45 N N 1.742 120.507 118.700 0.109 0.000 2.508 45 N HA 0.067 4.788 4.740 -0.031 0.000 0.253 45 N C -0.885 174.551 175.510 -0.123 0.000 1.145 45 N CA 0.117 53.194 53.050 0.045 0.000 0.973 45 N CB -0.898 37.715 38.487 0.211 0.000 1.305 45 N HN 0.383 nan 8.380 nan 0.000 0.506 46 D N 0.390 120.545 120.400 -0.409 0.000 2.664 46 D HA 0.293 4.914 4.640 -0.031 0.000 0.292 46 D C 0.469 176.188 176.300 -0.968 0.000 1.214 46 D CA -0.665 53.055 54.000 -0.467 0.000 0.932 46 D CB 0.303 41.036 40.800 -0.112 0.000 1.420 46 D HN 0.082 nan 8.370 nan 0.000 0.471 47 A N -0.013 122.484 122.820 -0.539 0.000 1.972 47 A HA -0.057 4.244 4.320 -0.031 0.000 0.219 47 A C 2.160 179.626 177.584 -0.197 0.000 1.169 47 A CA 1.313 53.137 52.037 -0.354 0.000 0.635 47 A CB -0.981 17.972 19.000 -0.078 0.000 0.810 47 A HN 0.581 nan 8.150 nan 0.000 0.446 48 I N -0.619 119.882 120.570 -0.115 0.000 2.142 48 I HA -0.235 3.916 4.170 -0.031 0.000 0.240 48 I C 2.574 178.755 176.117 0.107 0.000 1.078 48 I CA 1.886 63.192 61.300 0.010 0.000 1.343 48 I CB -0.601 37.319 38.000 -0.133 0.000 1.046 48 I HN 0.244 nan 8.210 nan 0.000 0.405 49 T N -1.045 113.574 114.554 0.109 0.000 2.857 49 T HA -0.154 4.177 4.350 -0.031 0.000 0.266 49 T C 1.689 176.342 174.700 -0.078 0.000 1.048 49 T CA 1.255 63.422 62.100 0.111 0.000 1.139 49 T CB -0.486 68.519 68.868 0.227 0.000 0.874 49 T HN 0.468 nan 8.240 nan 0.000 0.455 50 H N -0.284 118.638 119.070 -0.247 0.000 2.353 50 H HA -0.062 4.474 4.556 -0.032 0.000 0.300 50 H C 2.454 177.684 175.328 -0.163 0.000 1.090 50 H CA 1.107 57.000 56.048 -0.258 0.000 1.327 50 H CB -0.221 29.398 29.762 -0.239 0.000 1.383 50 H HN 0.342 nan 8.280 nan 0.000 0.508 51 c N 0.267 118.851 118.600 -0.027 0.000 2.450 51 c HA -0.123 4.428 4.570 -0.031 0.000 0.279 51 c C 2.533 176.299 174.090 -0.539 0.000 1.335 51 c CA 0.346 56.578 56.329 -0.161 0.000 1.749 51 c CB -0.952 41.559 42.510 0.001 0.000 1.963 51 c HN 0.590 nan 8.230 nan 0.000 0.501 52 Y N 2.526 122.420 120.300 -0.676 0.000 2.165 52 Y HA -0.152 4.379 4.550 -0.032 0.000 0.286 52 Y C 2.434 177.945 175.900 -0.649 0.000 1.155 52 Y CA 1.569 59.138 58.100 -0.885 0.000 1.164 52 Y CB -0.652 37.146 38.460 -1.102 0.000 0.978 52 Y HN 0.228 nan 8.280 nan 0.000 0.513 53 A N 0.363 122.891 122.820 -0.486 0.000 1.902 53 A HA -0.216 4.085 4.320 -0.031 0.000 0.217 53 A C 2.322 179.662 177.584 -0.406 0.000 1.181 53 A CA 1.911 53.690 52.037 -0.431 0.000 0.623 53 A CB -0.796 18.195 19.000 -0.014 0.000 0.818 53 A HN 0.531 nan 8.150 nan 0.000 0.443 54 K N -0.644 119.563 120.400 -0.321 0.000 2.097 54 K HA -0.182 4.119 4.320 -0.031 0.000 0.206 54 K C 2.093 178.506 176.600 -0.312 0.000 1.049 54 K CA 1.526 57.629 56.287 -0.307 0.000 0.933 54 K CB -0.502 31.843 32.500 -0.259 0.000 0.717 54 K HN 0.519 nan 8.250 nan 0.000 0.442 55 c N 0.192 118.546 118.600 -0.411 0.000 2.429 55 c HA -0.041 4.510 4.570 -0.031 0.000 0.277 55 c C 2.424 176.315 174.090 -0.332 0.000 1.262 55 c CA 0.789 56.926 56.329 -0.320 0.000 1.733 55 c CB -0.629 41.639 42.510 -0.403 0.000 2.010 55 c HN 0.384 nan 8.230 nan 0.000 0.483 56 V N 0.895 120.496 119.914 -0.523 0.000 2.379 56 V HA -0.140 3.961 4.120 -0.031 0.000 0.245 56 V C 2.422 178.319 176.094 -0.327 0.000 1.044 56 V CA 1.977 63.999 62.300 -0.464 0.000 1.036 56 V CB -0.601 30.822 31.823 -0.667 0.000 0.664 56 V HN 0.574 nan 8.190 nan 0.000 0.453 57 L N -0.341 120.680 121.223 -0.336 0.000 2.056 57 L HA -0.156 4.165 4.340 -0.031 0.000 0.207 57 L C 2.628 179.430 176.870 -0.112 0.000 1.078 57 L CA 1.889 56.570 54.840 -0.265 0.000 0.749 57 L CB -0.878 41.030 42.059 -0.252 0.000 0.901 57 L HN 0.336 nan 8.230 nan 0.000 0.433 58 T N -0.584 113.931 114.554 -0.066 0.000 2.777 58 T HA -0.118 4.213 4.350 -0.031 0.000 0.266 58 T C 1.811 176.510 174.700 -0.002 0.000 1.040 58 T CA 1.338 63.455 62.100 0.029 0.000 1.141 58 T CB -0.513 68.388 68.868 0.056 0.000 0.868 58 T HN 0.552 nan 8.240 nan 0.000 0.444 59 G N 1.153 109.926 108.800 -0.045 0.000 2.408 59 G HA2 -0.054 3.887 3.960 -0.031 0.000 0.217 59 G HA3 -0.054 3.887 3.960 -0.031 0.000 0.217 59 G C 1.348 176.256 174.900 0.012 0.000 1.150 59 G CA 0.215 45.311 45.100 -0.007 0.000 0.776 59 G HN 0.451 nan 8.290 nan 0.000 0.542 60 L N -0.309 120.877 121.223 -0.061 0.000 2.610 60 L HA 0.084 4.405 4.340 -0.031 0.000 0.232 60 L C 1.245 178.164 176.870 0.082 0.000 1.149 60 L CA 0.381 55.203 54.840 -0.030 0.000 0.872 60 L CB -0.233 41.641 42.059 -0.309 0.000 0.992 60 L HN 0.361 nan 8.230 nan 0.000 0.447 61 Q N -1.506 118.323 119.800 0.048 0.000 2.503 61 Q HA -0.253 4.068 4.340 -0.031 0.000 0.267 61 Q C 1.080 176.999 176.000 -0.135 0.000 1.030 61 Q CA 0.599 56.426 55.803 0.041 0.000 1.041 61 Q CB -1.859 27.058 28.738 0.298 0.000 1.406 61 Q HN 0.542 nan 8.270 nan 0.000 0.524 62 I N -0.870 119.621 120.570 -0.131 0.000 2.584 62 I HA -0.077 4.074 4.170 -0.031 0.000 0.255 62 I C 0.905 177.034 176.117 0.020 0.000 1.145 62 I CA 0.723 61.950 61.300 -0.123 0.000 1.462 62 I CB 0.193 38.089 38.000 -0.174 0.000 1.102 62 I HN 0.263 nan 8.210 nan 0.000 0.433 63 Y N 1.682 121.905 120.300 -0.129 0.000 2.341 63 Y HA 0.338 4.868 4.550 -0.033 0.000 0.337 63 Y C -0.539 175.250 175.900 -0.185 0.000 1.014 63 Y CA -1.317 56.656 58.100 -0.211 0.000 1.111 63 Y CB 0.876 39.149 38.460 -0.312 0.000 1.194 63 Y HN -0.084 nan 8.280 nan 0.000 0.462 64 D N 8.367 128.193 120.400 -0.956 0.000 2.349 64 D HA 0.253 4.874 4.640 -0.031 0.000 0.232 64 D C -2.136 173.558 176.300 -1.011 0.000 1.071 64 D CA -2.136 51.435 54.000 -0.715 0.000 0.832 64 D CB 2.466 43.017 40.800 -0.415 0.000 1.086 64 D HN 0.368 nan 8.370 nan 0.000 0.504 65 P HA -0.113 nan 4.420 nan 0.000 0.219 65 P C 1.303 178.473 177.300 -0.217 0.000 1.150 65 P CA 0.818 63.706 63.100 -0.353 0.000 0.814 65 P CB 0.488 32.163 31.700 -0.042 0.000 0.787 66 Q N 0.462 120.148 119.800 -0.189 0.000 2.050 66 Q HA -0.174 4.147 4.340 -0.031 0.000 0.202 66 Q C 1.917 177.839 176.000 -0.129 0.000 0.980 66 Q CA 1.511 57.242 55.803 -0.119 0.000 0.840 66 Q CB -0.210 28.477 28.738 -0.085 0.000 0.898 66 Q HN 0.302 nan 8.270 nan 0.000 0.424 67 E N 0.150 120.240 120.200 -0.184 0.000 2.371 67 E HA -0.083 4.248 4.350 -0.031 0.000 0.194 67 E C 0.041 176.543 176.600 -0.164 0.000 1.012 67 E CA 0.265 56.572 56.400 -0.155 0.000 0.860 67 E CB -0.011 29.590 29.700 -0.165 0.000 0.811 67 E HN 0.356 nan 8.360 nan 0.000 0.502 68 N N 0.445 118.996 118.700 -0.247 0.000 2.696 68 N HA -0.217 4.504 4.740 -0.031 0.000 0.256 68 N C -1.568 173.855 175.510 -0.145 0.000 1.031 68 N CA 0.808 53.759 53.050 -0.165 0.000 0.730 68 N CB -0.940 37.543 38.487 -0.006 0.000 0.894 68 N HN 0.263 nan 8.380 nan 0.000 0.544 69 A N 0.617 123.226 122.820 -0.351 0.000 2.572 69 A HA 0.689 4.990 4.320 -0.031 0.000 0.295 69 A C -0.817 176.622 177.584 -0.242 0.000 1.072 69 A CA -0.687 51.234 52.037 -0.193 0.000 0.691 69 A CB 0.697 19.627 19.000 -0.118 0.000 1.291 69 A HN 0.157 nan 8.150 nan 0.000 0.404 70 F N 1.489 121.465 119.950 0.044 0.000 2.427 70 F HA 0.343 4.853 4.527 -0.030 0.000 0.352 70 F C 0.996 176.739 175.800 -0.094 0.000 1.100 70 F CA 0.121 58.127 58.000 0.011 0.000 1.191 70 F CB 1.232 40.261 39.000 0.049 0.000 1.128 70 F HN 0.283 nan 8.300 nan 0.000 0.533 71 K N 2.643 123.058 120.400 0.024 0.000 2.363 71 K HA 0.112 4.413 4.320 -0.031 0.000 0.240 71 K C 1.076 177.589 176.600 -0.144 0.000 1.169 71 K CA 0.034 56.248 56.287 -0.122 0.000 1.131 71 K CB 0.288 32.628 32.500 -0.267 0.000 1.771 71 K HN 0.698 nan 8.250 nan 0.000 0.380 72 S N 0.251 115.897 115.700 -0.090 0.000 2.419 72 S HA -0.198 4.253 4.470 -0.031 0.000 0.235 72 S C 1.279 175.782 174.600 -0.162 0.000 1.019 72 S CA 1.435 59.545 58.200 -0.149 0.000 0.982 72 S CB -0.216 62.910 63.200 -0.123 0.000 0.789 72 S HN 0.511 nan 8.310 nan 0.000 0.490 73 D N 1.472 121.793 120.400 -0.132 0.000 2.378 73 D HA -0.116 4.505 4.640 -0.031 0.000 0.222 73 D C 1.692 177.918 176.300 -0.123 0.000 0.980 73 D CA 0.568 54.505 54.000 -0.104 0.000 0.907 73 D CB -0.465 40.296 40.800 -0.065 0.000 0.899 73 D HN 0.489 nan 8.370 nan 0.000 0.527 74 R N -0.204 120.145 120.500 -0.251 0.000 2.210 74 R HA 0.249 4.570 4.340 -0.031 0.000 0.203 74 R C 2.310 178.529 176.300 -0.135 0.000 1.010 74 R CA 0.082 55.955 56.100 -0.379 0.000 1.008 74 R CB -0.031 29.623 30.300 -1.076 0.000 0.923 74 R HN 0.229 nan 8.270 nan 0.000 0.469 75 I N 2.027 122.523 120.570 -0.123 0.000 2.118 75 I HA -0.235 3.916 4.170 -0.031 0.000 0.241 75 I C -0.681 175.456 176.117 0.035 0.000 1.070 75 I CA 1.571 62.831 61.300 -0.068 0.000 1.327 75 I CB -0.977 36.840 38.000 -0.305 0.000 1.034 75 I HN 0.078 nan 8.210 nan 0.000 0.405 76 P HA -0.073 nan 4.420 nan 0.000 0.219 76 P C 1.917 179.329 177.300 0.186 0.000 1.150 76 P CA 1.213 64.396 63.100 0.138 0.000 0.814 76 P CB -0.048 31.702 31.700 0.084 0.000 0.787 77 V N 0.590 120.606 119.914 0.169 0.000 2.307 77 V HA -0.243 3.858 4.120 -0.031 0.000 0.245 77 V C 2.963 179.200 176.094 0.239 0.000 1.045 77 V CA 2.083 64.517 62.300 0.224 0.000 1.024 77 V CB -1.487 30.569 31.823 0.389 0.000 0.651 77 V HN 0.114 nan 8.190 nan 0.000 0.449 78 Q N -0.310 119.681 119.800 0.317 0.000 2.061 78 Q HA -0.266 4.055 4.340 -0.031 0.000 0.204 78 Q C 2.100 178.184 176.000 0.139 0.000 0.984 78 Q CA 2.345 58.261 55.803 0.189 0.000 0.846 78 Q CB -0.660 28.027 28.738 -0.086 0.000 0.902 78 Q HN 0.732 nan 8.270 nan 0.000 0.421 79 Y N 0.544 120.850 120.300 0.010 0.000 2.145 79 Y HA -0.227 4.304 4.550 -0.032 0.000 0.286 79 Y C 2.235 178.146 175.900 0.017 0.000 1.145 79 Y CA 2.257 60.373 58.100 0.026 0.000 1.148 79 Y CB -0.720 37.756 38.460 0.026 0.000 0.981 79 Y HN 0.305 nan 8.280 nan 0.000 0.507 80 Q N 0.841 120.552 119.800 -0.149 0.000 2.135 80 Q HA -0.136 4.185 4.340 -0.031 0.000 0.204 80 Q C 2.199 178.003 176.000 -0.327 0.000 0.981 80 Q CA 2.074 57.684 55.803 -0.322 0.000 0.856 80 Q CB -0.753 27.908 28.738 -0.129 0.000 0.902 80 Q HN 0.531 nan 8.270 nan 0.000 0.425 81 A N -1.041 121.586 122.820 -0.322 0.000 2.019 81 A HA -0.115 4.187 4.320 -0.031 0.000 0.219 81 A C 0.729 177.802 177.584 -0.851 0.000 1.164 81 A CA 1.376 53.045 52.037 -0.613 0.000 0.644 81 A CB -0.383 18.155 19.000 -0.770 0.000 0.805 81 A HN 0.543 nan 8.150 nan 0.000 0.449 82 Y N -0.732 119.522 120.300 -0.077 0.000 2.675 82 Y HA 0.156 4.687 4.550 -0.032 0.000 0.248 82 Y C 1.704 177.558 175.900 -0.076 0.000 1.161 82 Y CA -0.168 57.912 58.100 -0.034 0.000 1.203 82 Y CB 0.105 38.618 38.460 0.089 0.000 1.262 82 Y HN 0.449 nan 8.280 nan 0.000 0.544 83 K N -0.348 119.953 120.400 -0.165 0.000 2.211 83 K HA -0.120 4.181 4.320 -0.031 0.000 0.203 83 K C 1.537 178.101 176.600 -0.060 0.000 1.050 83 K CA 1.875 58.024 56.287 -0.229 0.000 0.945 83 K CB -0.615 31.458 32.500 -0.712 0.000 0.732 83 K HN 0.269 nan 8.250 nan 0.000 0.451 84 T N -1.083 113.441 114.554 -0.049 0.000 3.035 84 T HA 0.046 4.377 4.350 -0.031 0.000 0.268 84 T C 1.764 176.483 174.700 0.033 0.000 1.109 84 T CA 0.576 62.672 62.100 -0.007 0.000 1.119 84 T CB -0.260 68.597 68.868 -0.017 0.000 0.900 84 T HN 0.246 nan 8.240 nan 0.000 0.503 85 I N 1.884 122.492 120.570 0.064 0.000 2.729 85 I HA 0.015 4.167 4.170 -0.031 0.000 0.256 85 I C 3.019 179.188 176.117 0.086 0.000 1.115 85 I CA 1.151 62.498 61.300 0.078 0.000 1.446 85 I CB -0.410 37.648 38.000 0.098 0.000 1.176 85 I HN 0.318 nan 8.210 nan 0.000 0.446 86 T N -1.566 113.060 114.554 0.120 0.000 2.867 86 T HA -0.146 4.185 4.350 -0.031 0.000 0.268 86 T C 1.091 175.859 174.700 0.112 0.000 1.057 86 T CA 0.620 62.794 62.100 0.123 0.000 1.136 86 T CB -0.356 68.615 68.868 0.171 0.000 0.874 86 T HN 0.434 nan 8.240 nan 0.000 0.466 87 Q N 0.845 120.716 119.800 0.118 0.000 2.461 87 Q HA -0.155 4.167 4.340 -0.031 0.000 0.273 87 Q C -0.236 175.857 176.000 0.156 0.000 1.163 87 Q CA 0.259 56.133 55.803 0.119 0.000 0.929 87 Q CB -2.279 26.505 28.738 0.076 0.000 1.334 87 Q HN 0.593 nan 8.270 nan 0.000 0.499 88 S N 0.356 116.198 115.700 0.237 0.000 2.584 88 S HA 0.185 4.636 4.470 -0.031 0.000 0.270 88 S C 0.458 175.149 174.600 0.152 0.000 1.346 88 S CA -0.279 58.024 58.200 0.173 0.000 1.018 88 S CB 0.713 64.025 63.200 0.187 0.000 0.899 88 S HN 0.146 nan 8.310 nan 0.000 0.542 89 K N 1.928 122.338 120.400 0.016 0.000 2.258 89 K HA 0.121 4.423 4.320 -0.031 0.000 0.284 89 K C 0.999 177.521 176.600 -0.129 0.000 1.051 89 K CA -0.366 55.920 56.287 -0.001 0.000 0.923 89 K CB 0.812 33.312 32.500 -0.001 0.000 1.046 89 K HN 0.481 nan 8.250 nan 0.000 0.474 90 Q N 3.567 123.331 119.800 -0.059 0.000 2.096 90 Q HA -0.255 4.066 4.340 -0.031 0.000 0.208 90 Q C 1.000 176.932 176.000 -0.112 0.000 0.993 90 Q CA 2.015 57.747 55.803 -0.118 0.000 0.862 90 Q CB 0.100 28.887 28.738 0.081 0.000 0.915 90 Q HN 0.493 nan 8.270 nan 0.000 0.416 91 K N -0.190 120.184 120.400 -0.043 0.000 2.103 91 K HA -0.171 4.130 4.320 -0.031 0.000 0.207 91 K C 2.111 178.698 176.600 -0.022 0.000 1.048 91 K CA 1.632 57.906 56.287 -0.021 0.000 0.930 91 K CB -0.068 32.434 32.500 0.004 0.000 0.716 91 K HN 0.409 nan 8.250 nan 0.000 0.444 92 E N 0.181 120.362 120.200 -0.030 0.000 2.107 92 E HA -0.113 4.218 4.350 -0.031 0.000 0.191 92 E C 2.015 178.581 176.600 -0.056 0.000 0.982 92 E CA 0.800 57.216 56.400 0.026 0.000 0.809 92 E CB 0.128 29.856 29.700 0.047 0.000 0.756 92 E HN 0.028 nan 8.360 nan 0.000 0.459 93 V N 1.251 121.058 119.914 -0.178 0.000 2.343 93 V HA -0.261 3.840 4.120 -0.031 0.000 0.247 93 V C 2.312 178.306 176.094 -0.166 0.000 1.051 93 V CA 2.133 64.299 62.300 -0.224 0.000 1.036 93 V CB -0.731 30.758 31.823 -0.557 0.000 0.654 93 V HN 0.320 nan 8.190 nan 0.000 0.451 94 T N -0.562 113.910 114.554 -0.135 0.000 2.720 94 T HA -0.180 4.151 4.350 -0.031 0.000 0.268 94 T C 1.908 176.544 174.700 -0.107 0.000 1.037 94 T CA 1.457 63.499 62.100 -0.096 0.000 1.144 94 T CB -0.255 68.582 68.868 -0.051 0.000 0.864 94 T HN 0.444 nan 8.240 nan 0.000 0.444 95 E N 0.379 120.529 120.200 -0.083 0.000 2.110 95 E HA -0.090 4.241 4.350 -0.031 0.000 0.193 95 E C 1.877 178.250 176.600 -0.378 0.000 0.988 95 E CA 0.869 57.238 56.400 -0.053 0.000 0.804 95 E CB -0.472 29.348 29.700 0.199 0.000 0.745 95 E HN 0.559 nan 8.360 nan 0.000 0.458 96 Y N 1.951 121.654 120.300 -0.994 0.000 2.181 96 Y HA -0.186 4.345 4.550 -0.032 0.000 0.288 96 Y C 2.387 177.932 175.900 -0.591 0.000 1.146 96 Y CA 1.854 59.093 58.100 -1.436 0.000 1.164 96 Y CB -0.569 37.260 38.460 -1.053 0.000 0.982 96 Y HN 0.072 nan 8.280 nan 0.000 0.515 97 Q N 0.376 119.953 119.800 -0.372 0.000 2.061 97 Q HA -0.243 4.078 4.340 -0.031 0.000 0.204 97 Q C 2.207 178.085 176.000 -0.203 0.000 0.984 97 Q CA 2.291 57.911 55.803 -0.305 0.000 0.846 97 Q CB -0.088 28.529 28.738 -0.201 0.000 0.902 97 Q HN 0.473 nan 8.270 nan 0.000 0.421 98 K N -0.176 120.136 120.400 -0.147 0.000 2.032 98 K HA -0.174 4.127 4.320 -0.031 0.000 0.209 98 K C 2.111 178.673 176.600 -0.063 0.000 1.048 98 K CA 1.292 57.532 56.287 -0.078 0.000 0.927 98 K CB -0.253 32.226 32.500 -0.036 0.000 0.712 98 K HN 0.267 nan 8.250 nan 0.000 0.441 99 A N 1.345 124.129 122.820 -0.060 0.000 1.877 99 A HA -0.161 4.140 4.320 -0.031 0.000 0.216 99 A C 2.114 179.665 177.584 -0.056 0.000 1.186 99 A CA 1.235 53.282 52.037 0.016 0.000 0.620 99 A CB -0.562 18.556 19.000 0.197 0.000 0.822 99 A HN 0.236 nan 8.150 nan 0.000 0.443 100 L N -0.253 120.892 121.223 -0.130 0.000 2.093 100 L HA -0.019 4.302 4.340 -0.031 0.000 0.208 100 L C 2.637 179.430 176.870 -0.128 0.000 1.085 100 L CA 1.943 56.674 54.840 -0.182 0.000 0.755 100 L CB -0.681 41.229 42.059 -0.248 0.000 0.904 100 L HN 0.348 nan 8.230 nan 0.000 0.435 101 A N -0.636 122.130 122.820 -0.091 0.000 2.024 101 A HA -0.094 4.208 4.320 -0.031 0.000 0.220 101 A C 2.341 179.919 177.584 -0.010 0.000 1.164 101 A CA 1.515 53.530 52.037 -0.036 0.000 0.643 101 A CB -0.928 18.047 19.000 -0.041 0.000 0.806 101 A HN 0.530 nan 8.150 nan 0.000 0.451 102 A N -0.734 122.072 122.820 -0.022 0.000 2.167 102 A HA 0.540 4.841 4.320 -0.031 0.000 0.214 102 A C 1.362 178.949 177.584 0.005 0.000 1.151 102 A CA 0.799 52.834 52.037 -0.004 0.000 0.735 102 A CB -0.659 18.338 19.000 -0.005 0.000 0.802 102 A HN 0.926 nan 8.150 nan 0.000 0.467 103 A N 0.285 123.093 122.820 -0.020 0.000 2.340 103 A HA 0.492 4.793 4.320 -0.031 0.000 0.268 103 A C -0.017 177.667 177.584 0.165 0.000 1.100 103 A CA -0.433 51.600 52.037 -0.007 0.000 0.803 103 A CB 0.083 18.915 19.000 -0.280 0.000 1.043 103 A HN 0.270 nan 8.150 nan 0.000 0.488 104 N N 1.080 119.897 118.700 0.195 0.000 2.476 104 N HA 0.443 5.164 4.740 -0.031 0.000 0.257 104 N C 0.602 176.276 175.510 0.273 0.000 0.970 104 N CA 0.175 53.352 53.050 0.211 0.000 0.938 104 N CB 1.539 40.092 38.487 0.110 0.000 1.144 104 N HN 0.569 nan 8.380 nan 0.000 0.500 105 A N 3.826 126.789 122.820 0.239 0.000 2.121 105 A HA -0.038 4.263 4.320 -0.031 0.000 0.218 105 A C 1.187 178.777 177.584 0.010 0.000 1.154 105 A CA 0.958 53.017 52.037 0.035 0.000 0.679 105 A CB -0.372 18.528 19.000 -0.167 0.000 0.795 105 A HN 0.910 nan 8.150 nan 0.000 0.458 106 K N -2.104 118.321 120.400 0.042 0.000 1.699 106 K HA -0.298 4.003 4.320 -0.031 0.000 0.127 106 K C 1.465 178.066 176.600 0.001 0.000 1.157 106 K CA 1.954 58.254 56.287 0.021 0.000 0.341 106 K CB -1.625 30.888 32.500 0.021 0.000 0.645 106 K HN 0.721 nan 8.250 nan 0.000 0.848 107 S N 0.979 116.671 115.700 -0.012 0.000 2.522 107 S HA 0.134 4.585 4.470 -0.031 0.000 0.227 107 S C 1.392 175.976 174.600 -0.026 0.000 0.986 107 S CA 1.319 59.511 58.200 -0.014 0.000 0.929 107 S CB 0.580 63.770 63.200 -0.016 0.000 0.769 107 S HN 1.281 nan 8.310 nan 0.000 0.529 108 G N 1.388 110.144 108.800 -0.073 0.000 2.179 108 G HA2 -0.310 3.631 3.960 -0.031 0.000 0.260 108 G HA3 -0.310 3.631 3.960 -0.031 0.000 0.260 108 G C 0.260 175.043 174.900 -0.195 0.000 0.977 108 G CA 0.358 45.364 45.100 -0.157 0.000 0.641 108 G HN 1.377 nan 8.290 nan 0.000 0.533 109 S N -0.931 114.696 115.700 -0.122 0.000 2.589 109 S HA 0.377 4.828 4.470 -0.031 0.000 0.265 109 S C 1.854 176.371 174.600 -0.138 0.000 1.342 109 S CA 0.224 58.365 58.200 -0.099 0.000 1.005 109 S CB 1.294 64.459 63.200 -0.058 0.000 0.909 109 S HN 0.736 nan 8.310 nan 0.000 0.555 110 c N 0.613 119.154 118.600 -0.098 0.000 2.393 110 c HA -0.112 4.439 4.570 -0.031 0.000 0.276 110 c C 2.842 176.868 174.090 -0.108 0.000 1.215 110 c CA 0.895 57.172 56.329 -0.086 0.000 1.743 110 c CB -1.692 40.817 42.510 -0.002 0.000 2.044 110 c HN 0.833 nan 8.230 nan 0.000 0.464 111 V N 1.161 120.975 119.914 -0.166 0.000 2.427 111 V HA -0.173 3.928 4.120 -0.031 0.000 0.248 111 V C 2.028 178.020 176.094 -0.170 0.000 1.051 111 V CA 2.453 64.513 62.300 -0.399 0.000 1.048 111 V CB -0.624 30.972 31.823 -0.379 0.000 0.666 111 V HN 0.471 nan 8.190 nan 0.000 0.456 112 D N -0.036 120.304 120.400 -0.099 0.000 2.117 112 D HA -0.126 4.495 4.640 -0.031 0.000 0.197 112 D C 2.097 178.396 176.300 -0.002 0.000 0.987 112 D CA 1.621 55.595 54.000 -0.043 0.000 0.829 112 D CB -0.252 40.518 40.800 -0.049 0.000 0.961 112 D HN 0.444 nan 8.370 nan 0.000 0.460 113 L N -0.457 120.724 121.223 -0.069 0.000 2.027 113 L HA -0.173 4.148 4.340 -0.031 0.000 0.206 113 L C 2.473 179.434 176.870 0.152 0.000 1.074 113 L CA 0.987 55.825 54.840 -0.004 0.000 0.745 113 L CB -0.627 41.248 42.059 -0.306 0.000 0.898 113 L HN 0.063 nan 8.230 nan 0.000 0.433 114 Y N 1.543 121.808 120.300 -0.059 0.000 2.128 114 Y HA -0.291 4.240 4.550 -0.032 0.000 0.284 114 Y C 2.544 178.454 175.900 0.017 0.000 1.154 114 Y CA 1.876 59.967 58.100 -0.016 0.000 1.149 114 Y CB -0.182 38.228 38.460 -0.082 0.000 0.976 114 Y HN 0.203 nan 8.280 nan 0.000 0.505 115 N N 0.428 119.205 118.700 0.130 0.000 2.166 115 N HA -0.171 4.550 4.740 -0.031 0.000 0.186 115 N C 1.909 177.419 175.510 -0.001 0.000 1.019 115 N CA 1.453 54.529 53.050 0.043 0.000 0.856 115 N CB -0.729 37.796 38.487 0.062 0.000 0.993 115 N HN 0.555 nan 8.380 nan 0.000 0.426 116 A N -0.364 122.502 122.820 0.077 0.000 1.897 116 A HA -0.130 4.171 4.320 -0.031 0.000 0.215 116 A C 2.097 179.668 177.584 -0.023 0.000 1.181 116 A CA 0.908 52.997 52.037 0.086 0.000 0.620 116 A CB -0.766 18.423 19.000 0.314 0.000 0.821 116 A HN 0.382 nan 8.150 nan 0.000 0.443 117 Y N -0.574 119.654 120.300 -0.120 0.000 2.420 117 Y HA 0.041 4.573 4.550 -0.030 0.000 0.292 117 Y C 1.888 177.697 175.900 -0.151 0.000 1.119 117 Y CA 0.881 58.864 58.100 -0.196 0.000 1.229 117 Y CB -0.086 38.304 38.460 -0.117 0.000 1.026 117 Y HN 0.239 nan 8.280 nan 0.000 0.554 118 L N 1.793 122.861 121.223 -0.259 0.000 2.013 118 L HA -0.141 4.180 4.340 -0.031 0.000 0.212 118 L C -0.756 175.982 176.870 -0.221 0.000 1.073 118 L CA 2.121 56.765 54.840 -0.326 0.000 0.753 118 L CB -1.593 40.175 42.059 -0.485 0.000 0.890 118 L HN 0.076 nan 8.230 nan 0.000 0.432 119 P HA -0.091 nan 4.420 nan 0.000 0.221 119 P C 1.983 179.186 177.300 -0.162 0.000 1.150 119 P CA 1.247 64.263 63.100 -0.139 0.000 0.800 119 P CB 0.009 31.650 31.700 -0.099 0.000 0.787 120 V N -0.108 119.657 119.914 -0.249 0.000 2.323 120 V HA -0.224 3.877 4.120 -0.031 0.000 0.244 120 V C 2.681 178.640 176.094 -0.225 0.000 1.041 120 V CA 2.047 64.237 62.300 -0.183 0.000 1.025 120 V CB -1.668 29.950 31.823 -0.341 0.000 0.656 120 V HN 0.146 nan 8.190 nan 0.000 0.451 121 H N 1.157 119.855 119.070 -0.619 0.000 2.352 121 H HA -0.171 4.367 4.556 -0.031 0.000 0.299 121 H C 2.188 177.413 175.328 -0.172 0.000 1.097 121 H CA 2.196 58.033 56.048 -0.352 0.000 1.311 121 H CB -0.056 29.553 29.762 -0.255 0.000 1.377 121 H HN 0.338 nan 8.280 nan 0.000 0.504 122 N N 0.106 118.731 118.700 -0.126 0.000 2.289 122 N HA -0.086 4.635 4.740 -0.031 0.000 0.184 122 N C 1.714 177.064 175.510 -0.268 0.000 1.016 122 N CA 0.991 53.952 53.050 -0.148 0.000 0.872 122 N CB -0.108 38.334 38.487 -0.075 0.000 0.973 122 N HN 0.482 nan 8.380 nan 0.000 0.433 123 R N -1.181 119.102 120.500 -0.363 0.000 2.140 123 R HA 0.150 4.471 4.340 -0.031 0.000 0.213 123 R C 0.447 176.191 176.300 -0.926 0.000 1.059 123 R CA 0.641 56.346 56.100 -0.659 0.000 1.000 123 R CB 0.142 29.959 30.300 -0.805 0.000 0.910 123 R HN 0.140 nan 8.270 nan 0.000 0.455 124 F N -0.950 118.802 119.950 -0.330 0.000 2.735 124 F HA 0.143 4.651 4.527 -0.032 0.000 0.308 124 F C 1.423 176.934 175.800 -0.481 0.000 1.112 124 F CA -0.515 57.210 58.000 -0.459 0.000 1.235 124 F CB 0.309 38.847 39.000 -0.770 0.000 1.027 124 F HN -0.240 nan 8.300 nan 0.000 0.528 125 V N 0.995 120.699 119.914 -0.350 0.000 2.282 125 V HA -0.321 3.780 4.120 -0.031 0.000 0.249 125 V C 2.160 178.104 176.094 -0.250 0.000 1.057 125 V CA 2.579 64.664 62.300 -0.358 0.000 1.032 125 V CB -0.119 31.397 31.823 -0.512 0.000 0.645 125 V HN 0.354 nan 8.190 nan 0.000 0.447 126 N N -0.072 118.494 118.700 -0.224 0.000 2.142 126 N HA -0.123 4.598 4.740 -0.031 0.000 0.186 126 N C 1.661 177.068 175.510 -0.172 0.000 1.023 126 N CA 1.794 54.721 53.050 -0.204 0.000 0.852 126 N CB -0.645 37.753 38.487 -0.150 0.000 0.998 126 N HN 0.528 nan 8.380 nan 0.000 0.424 127 L N 1.462 122.604 121.223 -0.134 0.000 2.042 127 L HA -0.154 4.167 4.340 -0.031 0.000 0.210 127 L C 2.324 179.155 176.870 -0.065 0.000 1.076 127 L CA 1.786 56.573 54.840 -0.089 0.000 0.749 127 L CB -1.049 40.967 42.059 -0.071 0.000 0.893 127 L HN 0.241 nan 8.230 nan 0.000 0.432 128 S N -0.774 114.850 115.700 -0.126 0.000 2.399 128 S HA -0.219 4.232 4.470 -0.031 0.000 0.231 128 S C 2.095 176.774 174.600 0.133 0.000 1.022 128 S CA 1.128 59.419 58.200 0.150 0.000 0.983 128 S CB -0.645 62.687 63.200 0.220 0.000 0.803 128 S HN 0.587 nan 8.310 nan 0.000 0.480 129 R N 0.401 120.772 120.500 -0.214 0.000 2.153 129 R HA 0.117 4.438 4.340 -0.031 0.000 0.218 129 R C 2.638 178.842 176.300 -0.159 0.000 1.072 129 R CA 1.009 56.837 56.100 -0.454 0.000 0.990 129 R CB -0.205 29.594 30.300 -0.835 0.000 0.889 129 R HN 0.452 nan 8.270 nan 0.000 0.452 130 Q N 0.764 120.514 119.800 -0.084 0.000 2.046 130 Q HA -0.060 4.261 4.340 -0.031 0.000 0.200 130 Q C 2.290 178.293 176.000 0.004 0.000 0.975 130 Q CA 1.234 57.031 55.803 -0.009 0.000 0.836 130 Q CB -0.130 28.617 28.738 0.014 0.000 0.896 130 Q HN 0.370 nan 8.270 nan 0.000 0.428 131 L N -1.041 120.191 121.223 0.015 0.000 2.056 131 L HA -0.147 4.174 4.340 -0.031 0.000 0.207 131 L C 1.149 177.734 176.870 -0.475 0.000 1.078 131 L CA 1.149 55.926 54.840 -0.105 0.000 0.749 131 L CB -0.303 41.736 42.059 -0.033 0.000 0.901 131 L HN 0.196 nan 8.230 nan 0.000 0.433 132 Y N -1.009 119.227 120.300 -0.108 0.000 2.708 132 Y HA 0.185 4.716 4.550 -0.031 0.000 0.287 132 Y C 0.106 175.978 175.900 -0.048 0.000 1.145 132 Y CA -0.835 57.183 58.100 -0.136 0.000 1.249 132 Y CB -0.545 38.057 38.460 0.238 0.000 1.152 132 Y HN 0.160 nan 8.280 nan 0.000 0.532 133 H N -1.902 117.304 119.070 0.227 0.000 2.770 133 H HA -0.158 4.379 4.556 -0.032 0.000 0.309 133 H C 1.324 176.841 175.328 0.315 0.000 1.206 133 H CA 0.576 56.722 56.048 0.164 0.000 1.147 133 H CB -1.594 28.207 29.762 0.064 0.000 1.422 133 H HN 0.638 nan 8.280 nan 0.000 0.420 134 G N 0.278 109.229 108.800 0.252 0.000 3.233 134 G HA2 0.241 4.182 3.960 -0.031 0.000 0.227 134 G HA3 0.241 4.182 3.960 -0.031 0.000 0.227 134 G C 0.704 175.542 174.900 -0.104 0.000 1.175 134 G CA 0.620 45.762 45.100 0.069 0.000 0.781 134 G HN 0.620 nan 8.290 nan 0.000 0.542 135 T N -3.952 110.604 114.554 0.002 0.000 2.907 135 T HA 0.442 4.773 4.350 -0.031 0.000 0.292 135 T C 0.979 175.737 174.700 0.096 0.000 1.043 135 T CA -0.560 61.542 62.100 0.003 0.000 1.003 135 T CB 2.127 70.967 68.868 -0.046 0.000 1.084 135 T HN -0.196 nan 8.240 nan 0.000 0.483 136 V N 1.192 121.168 119.914 0.103 0.000 2.307 136 V HA -0.088 4.013 4.120 -0.031 0.000 0.245 136 V C 2.783 178.943 176.094 0.110 0.000 1.045 136 V CA 2.190 64.567 62.300 0.129 0.000 1.024 136 V CB -0.747 31.145 31.823 0.114 0.000 0.651 136 V HN 1.083 nan 8.190 nan 0.000 0.449 137 E N 0.162 120.408 120.200 0.077 0.000 2.110 137 E HA -0.168 4.164 4.350 -0.031 0.000 0.193 137 E C 2.244 178.882 176.600 0.063 0.000 0.988 137 E CA 1.311 57.750 56.400 0.065 0.000 0.804 137 E CB -0.352 29.375 29.700 0.046 0.000 0.745 137 E HN 0.587 nan 8.360 nan 0.000 0.458 138 G N 0.547 109.382 108.800 0.058 0.000 2.402 138 G HA2 -0.202 3.740 3.960 -0.031 0.000 0.216 138 G HA3 -0.202 3.740 3.960 -0.031 0.000 0.216 138 G C 1.628 176.557 174.900 0.047 0.000 1.162 138 G CA 0.743 45.877 45.100 0.057 0.000 0.777 138 G HN 0.384 nan 8.290 nan 0.000 0.539 139 A N 1.117 123.982 122.820 0.075 0.000 1.969 139 A HA 0.338 4.639 4.320 -0.031 0.000 0.218 139 A C 2.760 180.360 177.584 0.027 0.000 1.169 139 A CA 1.988 54.020 52.037 -0.007 0.000 0.635 139 A CB -0.627 18.451 19.000 0.131 0.000 0.810 139 A HN 0.713 nan 8.150 nan 0.000 0.445 140 A N 0.101 123.010 122.820 0.148 0.000 1.933 140 A HA -0.160 4.141 4.320 -0.031 0.000 0.218 140 A C 2.072 179.724 177.584 0.113 0.000 1.175 140 A CA 1.749 53.905 52.037 0.199 0.000 0.628 140 A CB -0.393 18.686 19.000 0.131 0.000 0.814 140 A HN 0.562 nan 8.150 nan 0.000 0.444 141 K N -0.363 120.065 120.400 0.047 0.000 2.097 141 K HA -0.059 4.242 4.320 -0.031 0.000 0.206 141 K C 1.723 178.309 176.600 -0.025 0.000 1.049 141 K CA 1.234 57.534 56.287 0.022 0.000 0.933 141 K CB -0.266 32.248 32.500 0.023 0.000 0.717 141 K HN 0.407 nan 8.250 nan 0.000 0.442 142 I N 0.289 120.776 120.570 -0.138 0.000 2.202 142 I HA -0.241 3.910 4.170 -0.031 0.000 0.242 142 I C 2.097 178.087 176.117 -0.212 0.000 1.091 142 I CA 1.646 62.774 61.300 -0.286 0.000 1.368 142 I CB -1.114 36.468 38.000 -0.696 0.000 1.058 142 I HN 0.106 nan 8.210 nan 0.000 0.410 143 Y N 1.427 121.660 120.300 -0.113 0.000 2.274 143 Y HA -0.139 4.392 4.550 -0.032 0.000 0.290 143 Y C 2.717 178.589 175.900 -0.047 0.000 1.145 143 Y CA 1.312 59.361 58.100 -0.085 0.000 1.203 143 Y CB -0.897 37.512 38.460 -0.084 0.000 0.984 143 Y HN 0.138 nan 8.280 nan 0.000 0.533 144 A N -0.238 122.658 122.820 0.126 0.000 1.972 144 A HA -0.067 4.234 4.320 -0.031 0.000 0.219 144 A C 2.345 179.961 177.584 0.053 0.000 1.169 144 A CA 1.681 53.764 52.037 0.076 0.000 0.635 144 A CB -0.991 18.045 19.000 0.059 0.000 0.810 144 A HN 0.368 nan 8.150 nan 0.000 0.446 145 A N -1.452 121.390 122.820 0.038 0.000 2.132 145 A HA 0.377 4.678 4.320 -0.031 0.000 0.213 145 A C 1.237 178.845 177.584 0.041 0.000 1.154 145 A CA 0.582 52.640 52.037 0.035 0.000 0.753 145 A CB -0.207 18.814 19.000 0.036 0.000 0.826 145 A HN 0.447 nan 8.150 nan 0.000 0.469 146 M N 0.555 120.180 119.600 0.042 0.000 2.944 146 M HA 0.206 4.667 4.480 -0.031 0.000 0.235 146 M C -2.139 174.210 176.300 0.081 0.000 1.188 146 M CA -1.411 53.920 55.300 0.052 0.000 0.688 146 M CB 1.412 34.021 32.600 0.016 0.000 1.406 146 M HN 0.018 nan 8.290 nan 0.000 0.479 147 P HA -0.186 nan 4.420 nan 0.000 0.225 147 P C 0.856 178.221 177.300 0.109 0.000 1.148 147 P CA 1.362 64.510 63.100 0.081 0.000 0.779 147 P CB -0.061 31.675 31.700 0.059 0.000 0.780 148 E N 0.843 121.111 120.200 0.113 0.000 2.435 148 E HA -0.050 4.281 4.350 -0.031 0.000 0.195 148 E C 1.270 178.027 176.600 0.261 0.000 1.029 148 E CA 0.045 56.540 56.400 0.157 0.000 0.865 148 E CB -0.859 28.908 29.700 0.112 0.000 0.833 148 E HN 0.391 nan 8.360 nan 0.000 0.510 149 I N -1.489 119.181 120.570 0.167 0.000 2.797 149 I HA 0.311 4.462 4.170 -0.031 0.000 0.310 149 I C 0.264 176.317 176.117 -0.107 0.000 0.990 149 I CA -1.143 60.203 61.300 0.077 0.000 1.228 149 I CB 1.134 39.155 38.000 0.034 0.000 1.406 149 I HN -0.289 nan 8.210 nan 0.000 0.534 150 K N 3.369 123.400 120.400 -0.615 0.000 2.416 150 K HA 0.087 4.388 4.320 -0.031 0.000 0.283 150 K C -0.363 175.980 176.600 -0.429 0.000 1.037 150 K CA -0.275 55.502 56.287 -0.850 0.000 0.995 150 K CB 0.595 32.237 32.500 -1.430 0.000 0.938 150 K HN 0.596 nan 8.250 nan 0.000 0.475 151 Q N 2.899 122.479 119.800 -0.367 0.000 2.256 151 Q HA 0.143 4.464 4.340 -0.031 0.000 0.232 151 Q C -0.458 175.185 176.000 -0.595 0.000 0.965 151 Q CA -0.289 55.235 55.803 -0.467 0.000 0.908 151 Q CB 0.894 29.447 28.738 -0.308 0.000 1.209 151 Q HN 0.466 nan 8.270 nan 0.000 0.489 152 K N 0.015 119.945 120.400 -0.784 0.000 2.489 152 K HA 0.149 4.450 4.320 -0.031 0.000 0.278 152 K C 0.856 177.209 176.600 -0.413 0.000 1.000 152 K CA 0.918 56.868 56.287 -0.561 0.000 1.012 152 K CB -0.003 32.201 32.500 -0.494 0.000 0.903 152 K HN 0.922 nan 8.250 nan 0.000 0.485 153 G N 1.778 110.390 108.800 -0.315 0.000 2.199 153 G HA2 -0.318 3.623 3.960 -0.031 0.000 0.254 153 G HA3 -0.318 3.623 3.960 -0.031 0.000 0.254 153 G C -0.067 174.717 174.900 -0.195 0.000 0.982 153 G CA 0.286 45.238 45.100 -0.247 0.000 0.632 153 G HN 0.647 nan 8.290 nan 0.000 0.529 154 E N 1.182 121.245 120.200 -0.229 0.000 2.158 154 E HA 0.588 4.919 4.350 -0.031 0.000 0.271 154 E C 0.735 177.234 176.600 -0.169 0.000 0.911 154 E CA -0.017 56.287 56.400 -0.160 0.000 0.767 154 E CB 0.970 30.570 29.700 -0.167 0.000 1.120 154 E HN 0.442 nan 8.360 nan 0.000 0.405 155 S N 3.308 118.972 115.700 -0.061 0.000 2.603 155 S HA 0.134 4.585 4.470 -0.031 0.000 0.268 155 S C 0.729 175.354 174.600 0.042 0.000 1.317 155 S CA -0.546 57.652 58.200 -0.004 0.000 1.012 155 S CB 0.554 63.780 63.200 0.043 0.000 0.926 155 S HN 0.577 nan 8.310 nan 0.000 0.539 156 F N 1.195 121.217 119.950 0.119 0.000 2.234 156 F HA 0.028 4.538 4.527 -0.029 0.000 0.299 156 F C 2.254 178.140 175.800 0.143 0.000 1.087 156 F CA 1.580 59.639 58.000 0.098 0.000 1.340 156 F CB -0.800 38.173 39.000 -0.044 0.000 1.031 156 F HN 0.724 nan 8.300 nan 0.000 0.500 157 H N -0.976 118.200 119.070 0.176 0.000 2.353 157 H HA -0.037 4.500 4.556 -0.032 0.000 0.300 157 H C 2.286 177.771 175.328 0.262 0.000 1.090 157 H CA 1.251 57.400 56.048 0.168 0.000 1.327 157 H CB -0.839 28.894 29.762 -0.047 0.000 1.383 157 H HN 0.204 nan 8.280 nan 0.000 0.508 158 A N 0.308 123.317 122.820 0.315 0.000 1.873 158 A HA -0.214 4.087 4.320 -0.031 0.000 0.215 158 A C 2.203 179.937 177.584 0.250 0.000 1.186 158 A CA 1.553 53.737 52.037 0.246 0.000 0.616 158 A CB -1.091 17.996 19.000 0.145 0.000 0.823 158 A HN 0.530 nan 8.150 nan 0.000 0.442 159 Y N 0.279 120.643 120.300 0.106 0.000 2.165 159 Y HA -0.292 4.239 4.550 -0.032 0.000 0.286 159 Y C 2.473 178.458 175.900 0.141 0.000 1.155 159 Y CA 1.714 59.861 58.100 0.079 0.000 1.164 159 Y CB -0.729 37.727 38.460 -0.006 0.000 0.978 159 Y HN 0.370 nan 8.280 nan 0.000 0.513 160 c N 0.342 119.086 118.600 0.240 0.000 2.457 160 c HA -0.108 4.444 4.570 -0.031 0.000 0.278 160 c C 2.631 176.763 174.090 0.069 0.000 1.309 160 c CA 1.139 57.529 56.329 0.101 0.000 1.735 160 c CB -1.065 41.571 42.510 0.210 0.000 1.992 160 c HN 0.667 nan 8.230 nan 0.000 0.493 161 E N 1.260 121.611 120.200 0.251 0.000 2.058 161 E HA -0.243 4.088 4.350 -0.031 0.000 0.194 161 E C 2.014 178.758 176.600 0.240 0.000 0.997 161 E CA 1.270 57.884 56.400 0.356 0.000 0.801 161 E CB -0.046 29.956 29.700 0.503 0.000 0.746 161 E HN 0.583 nan 8.360 nan 0.000 0.450 162 K N -0.124 120.345 120.400 0.115 0.000 2.147 162 K HA -0.126 4.175 4.320 -0.031 0.000 0.205 162 K C 2.294 178.875 176.600 -0.031 0.000 1.049 162 K CA 1.207 57.520 56.287 0.044 0.000 0.936 162 K CB -0.006 32.493 32.500 -0.001 0.000 0.722 162 K HN 0.050 nan 8.250 nan 0.000 0.446 163 R N -0.104 120.315 120.500 -0.136 0.000 2.127 163 R HA 0.046 4.368 4.340 -0.031 0.000 0.217 163 R C 2.220 178.411 176.300 -0.182 0.000 1.074 163 R CA 0.925 56.914 56.100 -0.184 0.000 0.991 163 R CB -0.053 30.073 30.300 -0.290 0.000 0.895 163 R HN 0.120 nan 8.270 nan 0.000 0.450 164 A N 0.123 122.808 122.820 -0.225 0.000 1.970 164 A HA -0.052 4.249 4.320 -0.031 0.000 0.216 164 A C 0.398 177.648 177.584 -0.557 0.000 1.170 164 A CA 0.461 52.209 52.037 -0.482 0.000 0.645 164 A CB 0.047 18.569 19.000 -0.795 0.000 0.816 164 A HN 0.281 nan 8.150 nan 0.000 0.447 165 W N 0.225 121.431 121.300 -0.158 0.000 2.374 165 W HA 0.428 5.069 4.660 -0.032 0.000 0.302 165 W C 0.564 177.027 176.519 -0.094 0.000 0.942 165 W CA -0.642 56.624 57.345 -0.132 0.000 1.666 165 W CB 0.797 30.170 29.460 -0.144 0.000 1.593 165 W HN 0.289 nan 8.180 nan 0.000 0.412 166 K N 0.256 120.684 120.400 0.046 0.000 2.399 166 K HA 0.179 4.480 4.320 -0.031 0.000 0.196 166 K C 1.284 177.894 176.600 0.017 0.000 1.103 166 K CA 0.264 56.558 56.287 0.012 0.000 0.986 166 K CB 0.712 33.186 32.500 -0.042 0.000 0.952 166 K HN 0.365 nan 8.250 nan 0.000 0.541 167 G N 0.180 108.993 108.800 0.022 0.000 2.695 167 G HA2 0.020 3.961 3.960 -0.031 0.000 0.213 167 G HA3 0.020 3.961 3.960 -0.031 0.000 0.213 167 G C 0.194 175.114 174.900 0.032 0.000 1.406 167 G CA -0.318 44.790 45.100 0.014 0.000 1.049 167 G HN 0.160 nan 8.290 nan 0.000 0.573 168 N N -0.682 118.032 118.700 0.023 0.000 2.354 168 N HA 0.000 4.721 4.740 -0.031 0.000 0.179 168 N C 0.941 176.474 175.510 0.038 0.000 1.021 168 N CA 0.233 53.297 53.050 0.023 0.000 0.887 168 N CB 0.161 38.655 38.487 0.012 0.000 0.974 168 N HN 0.293 nan 8.380 nan 0.000 0.437 169 K N 2.217 122.654 120.400 0.062 0.000 2.416 169 K HA -0.024 4.277 4.320 -0.031 0.000 0.283 169 K C -0.117 176.551 176.600 0.112 0.000 1.037 169 K CA -0.191 56.153 56.287 0.095 0.000 0.995 169 K CB 0.561 33.142 32.500 0.136 0.000 0.938 169 K HN 0.015 nan 8.250 nan 0.000 0.475 170 Q N 2.876 122.694 119.800 0.030 0.000 2.349 170 Q HA -0.054 4.267 4.340 -0.031 0.000 0.287 170 Q C -0.570 175.296 176.000 -0.224 0.000 1.044 170 Q CA 0.217 55.986 55.803 -0.055 0.000 0.918 170 Q CB 0.720 29.420 28.738 -0.063 0.000 1.242 170 Q HN 0.681 nan 8.270 nan 0.000 0.405 171 S N 2.605 118.063 115.700 -0.404 0.000 2.549 171 S HA -0.027 4.424 4.470 -0.031 0.000 0.286 171 S C 0.542 174.588 174.600 -0.922 0.000 1.314 171 S CA 0.008 57.548 58.200 -1.101 0.000 1.062 171 S CB 0.588 63.361 63.200 -0.711 0.000 0.865 171 S HN 0.803 nan 8.310 nan 0.000 0.498 172 E N 3.024 122.435 120.200 -1.315 0.000 2.265 172 E HA -0.107 4.224 4.350 -0.031 0.000 0.196 172 E C 0.048 176.535 176.600 -0.189 0.000 0.996 172 E CA 0.951 57.014 56.400 -0.560 0.000 0.832 172 E CB 0.052 29.518 29.700 -0.390 0.000 0.756 172 E HN 0.783 nan 8.360 nan 0.000 0.491 173 W N 0.604 121.541 121.300 -0.606 0.000 3.194 173 W HA 0.235 4.875 4.660 -0.033 0.000 0.408 173 W C 1.487 177.868 176.519 -0.231 0.000 1.072 173 W CA -1.022 56.133 57.345 -0.317 0.000 1.953 173 W CB -0.084 29.220 29.460 -0.260 0.000 1.091 173 W HN -0.068 nan 8.180 nan 0.000 0.699 174 K N 1.406 121.771 120.400 -0.058 0.000 2.097 174 K HA -0.173 4.128 4.320 -0.031 0.000 0.206 174 K C 0.991 177.586 176.600 -0.008 0.000 1.049 174 K CA 1.512 57.768 56.287 -0.051 0.000 0.933 174 K CB -0.145 32.303 32.500 -0.087 0.000 0.717 174 K HN -0.060 nan 8.250 nan 0.000 0.442 175 N N -0.390 118.311 118.700 0.002 0.000 2.276 175 N HA 0.233 4.954 4.740 -0.031 0.000 0.212 175 N C -1.079 174.434 175.510 0.004 0.000 1.127 175 N CA 0.544 53.597 53.050 0.005 0.000 0.834 175 N CB 1.461 39.951 38.487 0.005 0.000 1.014 175 N HN 0.307 nan 8.380 nan 0.000 0.491 176 G N 0.283 109.088 108.800 0.008 0.000 2.653 176 G HA2 -0.106 3.835 3.960 -0.031 0.000 0.656 176 G HA3 -0.106 3.835 3.960 -0.031 0.000 0.656 176 G C -0.969 173.869 174.900 -0.103 0.000 1.419 176 G CA -1.182 43.900 45.100 -0.031 0.000 0.862 176 G HN 0.261 nan 8.290 nan 0.000 0.639 177 R N 1.067 121.407 120.500 -0.266 0.000 2.583 177 R HA 0.354 4.675 4.340 -0.031 0.000 0.274 177 R C 0.269 176.177 176.300 -0.653 0.000 0.998 177 R CA 0.244 55.837 56.100 -0.845 0.000 1.081 177 R CB 0.314 30.029 30.300 -0.975 0.000 0.940 177 R HN 0.501 nan 8.270 nan 0.000 0.413 178 R N 3.112 123.142 120.500 -0.784 0.000 2.912 178 R HA 0.157 4.478 4.340 -0.031 0.000 0.262 178 R C -0.466 175.711 176.300 -0.206 0.000 1.057 178 R CA -0.683 55.277 56.100 -0.233 0.000 0.981 178 R CB 0.615 30.956 30.300 0.069 0.000 1.201 178 R HN 0.683 nan 8.270 nan 0.000 0.484 179 Y N -0.090 120.316 120.300 0.176 0.000 2.571 179 Y HA 0.211 4.742 4.550 -0.032 0.000 0.275 179 Y C 0.656 176.715 175.900 0.265 0.000 1.179 179 Y CA -0.266 57.995 58.100 0.268 0.000 1.242 179 Y CB 0.248 38.800 38.460 0.155 0.000 1.126 179 Y HN 0.160 nan 8.280 nan 0.000 0.524 180 K N 1.572 122.198 120.400 0.377 0.000 2.368 180 K HA 0.201 4.502 4.320 -0.031 0.000 0.282 180 K C -0.733 176.102 176.600 0.391 0.000 1.035 180 K CA 0.244 56.723 56.287 0.321 0.000 0.973 180 K CB 0.168 32.830 32.500 0.269 0.000 0.957 180 K HN 0.283 nan 8.250 nan 0.000 0.474 181 L N 5.844 127.257 121.223 0.316 0.000 2.352 181 L HA 0.195 4.517 4.340 -0.031 0.000 0.272 181 L C 1.026 178.096 176.870 0.332 0.000 1.109 181 L CA -0.386 54.679 54.840 0.376 0.000 0.952 181 L CB 0.349 42.544 42.059 0.228 0.000 1.314 181 L HN 0.925 nan 8.230 nan 0.000 0.427 182 T N -3.188 111.563 114.554 0.327 0.000 3.057 182 T HA 0.083 4.414 4.350 -0.031 0.000 0.254 182 T C 1.487 176.269 174.700 0.137 0.000 1.094 182 T CA 0.523 62.743 62.100 0.200 0.000 1.088 182 T CB 0.388 69.361 68.868 0.175 0.000 0.934 182 T HN 0.705 nan 8.240 nan 0.000 0.497 183 G N 1.894 110.770 108.800 0.126 0.000 2.155 183 G HA2 -0.288 3.653 3.960 -0.031 0.000 0.257 183 G HA3 -0.288 3.653 3.960 -0.031 0.000 0.257 183 G C 0.276 175.069 174.900 -0.177 0.000 0.983 183 G CA 0.462 45.528 45.100 -0.057 0.000 0.676 183 G HN 1.309 nan 8.290 nan 0.000 0.528 184 S N -0.279 115.334 115.700 -0.145 0.000 2.593 184 S HA 0.587 5.038 4.470 -0.031 0.000 0.269 184 S C -0.635 173.813 174.600 -0.253 0.000 1.334 184 S CA -0.511 57.610 58.200 -0.133 0.000 1.015 184 S CB 2.017 65.200 63.200 -0.028 0.000 0.912 184 S HN -0.016 nan 8.310 nan 0.000 0.541 185 P HA -0.039 nan 4.420 nan 0.000 0.218 185 P C 0.915 177.983 177.300 -0.386 0.000 1.149 185 P CA 1.144 64.083 63.100 -0.267 0.000 0.817 185 P CB 0.018 31.595 31.700 -0.204 0.000 0.785 186 E N -0.841 119.076 120.200 -0.471 0.000 2.072 186 E HA -0.108 4.223 4.350 -0.031 0.000 0.190 186 E C 1.835 177.832 176.600 -1.004 0.000 0.982 186 E CA 0.589 56.461 56.400 -0.879 0.000 0.803 186 E CB -1.174 27.731 29.700 -1.325 0.000 0.755 186 E HN 0.089 nan 8.360 nan 0.000 0.453 187 L N 1.310 122.163 121.223 -0.618 0.000 2.046 187 L HA -0.146 4.175 4.340 -0.031 0.000 0.208 187 L C 1.595 178.218 176.870 -0.411 0.000 1.077 187 L CA 1.876 56.476 54.840 -0.400 0.000 0.747 187 L CB -0.205 41.816 42.059 -0.063 0.000 0.896 187 L HN -0.057 nan 8.230 nan 0.000 0.432 188 K N -0.687 119.406 120.400 -0.510 0.000 2.097 188 K HA -0.215 4.086 4.320 -0.031 0.000 0.206 188 K C 1.868 178.292 176.600 -0.292 0.000 1.049 188 K CA 1.537 57.563 56.287 -0.435 0.000 0.933 188 K CB -0.307 31.934 32.500 -0.431 0.000 0.717 188 K HN 0.383 nan 8.250 nan 0.000 0.442 189 D N 0.649 120.835 120.400 -0.357 0.000 2.097 189 D HA -0.102 4.519 4.640 -0.031 0.000 0.197 189 D C 1.786 177.914 176.300 -0.286 0.000 0.984 189 D CA 1.402 55.217 54.000 -0.309 0.000 0.826 189 D CB -0.020 40.560 40.800 -0.367 0.000 0.973 189 D HN 0.156 nan 8.370 nan 0.000 0.460 190 A N 0.574 123.153 122.820 -0.403 0.000 1.908 190 A HA -0.139 4.162 4.320 -0.031 0.000 0.218 190 A C 2.264 179.810 177.584 -0.064 0.000 1.181 190 A CA 1.222 53.102 52.037 -0.262 0.000 0.627 190 A CB -0.649 18.113 19.000 -0.396 0.000 0.818 190 A HN 0.323 nan 8.150 nan 0.000 0.445 191 I N 0.236 120.751 120.570 -0.091 0.000 2.315 191 I HA -0.182 3.969 4.170 -0.031 0.000 0.248 191 I C 2.127 178.193 176.117 -0.085 0.000 1.117 191 I CA 1.993 63.244 61.300 -0.081 0.000 1.404 191 I CB -1.477 36.386 38.000 -0.229 0.000 1.071 191 I HN 0.464 nan 8.210 nan 0.000 0.419 192 D N 0.271 120.610 120.400 -0.101 0.000 2.097 192 D HA -0.232 4.389 4.640 -0.031 0.000 0.195 192 D C 2.511 178.820 176.300 0.015 0.000 0.989 192 D CA 1.663 55.639 54.000 -0.041 0.000 0.827 192 D CB -0.040 40.724 40.800 -0.059 0.000 0.966 192 D HN 0.344 nan 8.370 nan 0.000 0.456 193 c N -0.266 118.324 118.600 -0.016 0.000 2.429 193 c HA -0.071 4.480 4.570 -0.031 0.000 0.277 193 c C 2.725 176.789 174.090 -0.043 0.000 1.262 193 c CA 0.590 56.916 56.329 -0.005 0.000 1.733 193 c CB -1.439 41.083 42.510 0.021 0.000 2.010 193 c HN 0.449 nan 8.230 nan 0.000 0.483 194 I N -0.220 120.361 120.570 0.018 0.000 2.202 194 I HA -0.115 4.036 4.170 -0.031 0.000 0.242 194 I C 2.356 178.432 176.117 -0.067 0.000 1.091 194 I CA 1.596 62.849 61.300 -0.078 0.000 1.368 194 I CB -0.627 37.339 38.000 -0.057 0.000 1.058 194 I HN 0.200 nan 8.210 nan 0.000 0.410 195 F N 1.362 121.254 119.950 -0.097 0.000 2.161 195 F HA -0.173 4.334 4.527 -0.034 0.000 0.300 195 F C 2.648 178.367 175.800 -0.136 0.000 1.089 195 F CA 1.413 59.394 58.000 -0.032 0.000 1.282 195 F CB -0.662 38.453 39.000 0.191 0.000 1.010 195 F HN -0.051 nan 8.300 nan 0.000 0.485 196 R N -0.706 119.800 120.500 0.010 0.000 2.090 196 R HA -0.037 4.285 4.340 -0.031 0.000 0.228 196 R C 2.569 178.625 176.300 -0.406 0.000 1.110 196 R CA 1.051 57.073 56.100 -0.130 0.000 0.973 196 R CB -1.058 29.188 30.300 -0.089 0.000 0.869 196 R HN 0.349 nan 8.270 nan 0.000 0.440 197 G N 1.076 109.411 108.800 -0.775 0.000 2.408 197 G HA2 -0.181 3.760 3.960 -0.031 0.000 0.217 197 G HA3 -0.181 3.760 3.960 -0.031 0.000 0.217 197 G C 1.300 175.656 174.900 -0.908 0.000 1.150 197 G CA 0.321 44.414 45.100 -1.678 0.000 0.776 197 G HN 0.144 nan 8.290 nan 0.000 0.542 198 L N -0.854 119.958 121.223 -0.684 0.000 2.610 198 L HA 0.218 4.540 4.340 -0.031 0.000 0.232 198 L C 1.268 178.014 176.870 -0.207 0.000 1.149 198 L CA -0.204 54.286 54.840 -0.583 0.000 0.872 198 L CB 0.023 41.393 42.059 -1.149 0.000 0.992 198 L HN 0.063 nan 8.230 nan 0.000 0.447 199 R N -2.280 118.091 120.500 -0.215 0.000 3.770 199 R HA -0.246 4.075 4.340 -0.031 0.000 0.305 199 R C 0.638 177.033 176.300 0.158 0.000 1.184 199 R CA 0.524 56.589 56.100 -0.059 0.000 0.823 199 R CB -2.757 27.508 30.300 -0.058 0.000 1.285 199 R HN 0.251 nan 8.270 nan 0.000 0.499 200 Y N -1.211 119.047 120.300 -0.070 0.000 2.439 200 Y HA 0.218 4.755 4.550 -0.021 0.000 0.292 200 Y C 1.208 177.105 175.900 -0.006 0.000 1.130 200 Y CA 0.967 59.010 58.100 -0.095 0.000 1.254 200 Y CB 0.185 38.419 38.460 -0.376 0.000 1.000 200 Y HN 0.298 nan 8.280 nan 0.000 0.554 201 M N 0.246 119.968 119.600 0.202 0.000 2.465 201 M HA 0.342 4.803 4.480 -0.031 0.000 0.284 201 M C -1.952 174.401 176.300 0.089 0.000 1.212 201 M CA -0.646 54.757 55.300 0.172 0.000 0.910 201 M CB 2.236 35.015 32.600 0.298 0.000 1.725 201 M HN 0.069 nan 8.290 nan 0.000 0.477 202 D N 0.907 121.347 120.400 0.067 0.000 2.904 202 D HA 0.389 5.010 4.640 -0.031 0.000 0.290 202 D C -0.237 176.088 176.300 0.043 0.000 1.180 202 D CA -0.273 53.748 54.000 0.036 0.000 1.065 202 D CB 0.232 41.041 40.800 0.015 0.000 1.386 202 D HN 0.504 nan 8.370 nan 0.000 0.599 203 D N -0.811 119.606 120.400 0.027 0.000 2.218 203 D HA -0.086 4.535 4.640 -0.031 0.000 0.204 203 D C 1.806 178.126 176.300 0.033 0.000 0.976 203 D CA 2.192 56.209 54.000 0.028 0.000 0.853 203 D CB -0.456 40.354 40.800 0.016 0.000 0.939 203 D HN 0.604 nan 8.370 nan 0.000 0.481 204 T N -2.833 111.740 114.554 0.032 0.000 3.085 204 T HA 0.343 4.674 4.350 -0.031 0.000 0.263 204 T C 1.068 175.793 174.700 0.043 0.000 1.127 204 T CA 0.671 62.790 62.100 0.032 0.000 1.103 204 T CB 0.316 69.199 68.868 0.025 0.000 0.921 204 T HN 0.253 nan 8.240 nan 0.000 0.510 205 G N 0.699 109.534 108.800 0.058 0.000 2.298 205 G HA2 0.194 4.135 3.960 -0.031 0.000 0.309 205 G HA3 0.194 4.135 3.960 -0.031 0.000 0.309 205 G C -1.316 173.622 174.900 0.063 0.000 1.279 205 G CA -0.578 44.570 45.100 0.080 0.000 1.042 205 G HN 0.579 nan 8.290 nan 0.000 0.480 206 L N 0.589 121.825 121.223 0.023 0.000 2.416 206 L HA 0.599 4.920 4.340 -0.031 0.000 0.272 206 L C 0.270 177.090 176.870 -0.083 0.000 1.161 206 L CA -0.205 54.585 54.840 -0.084 0.000 0.845 206 L CB 0.523 42.315 42.059 -0.447 0.000 1.119 206 L HN 0.415 nan 8.230 nan 0.000 0.464 207 K N 5.247 125.612 120.400 -0.059 0.000 2.357 207 K HA 0.180 4.481 4.320 -0.031 0.000 0.251 207 K C 0.961 177.495 176.600 -0.111 0.000 1.069 207 K CA -0.270 55.988 56.287 -0.049 0.000 0.994 207 K CB 1.121 33.628 32.500 0.012 0.000 1.411 207 K HN 0.567 nan 8.250 nan 0.000 0.450 208 V N 1.149 120.977 119.914 -0.143 0.000 2.324 208 V HA -0.286 3.815 4.120 -0.031 0.000 0.250 208 V C 1.333 177.347 176.094 -0.133 0.000 1.060 208 V CA 1.870 64.064 62.300 -0.176 0.000 1.042 208 V CB -0.215 31.515 31.823 -0.155 0.000 0.650 208 V HN 0.569 nan 8.190 nan 0.000 0.450 209 D N -0.596 119.759 120.400 -0.075 0.000 2.263 209 D HA -0.164 4.457 4.640 -0.031 0.000 0.208 209 D C 2.151 178.443 176.300 -0.014 0.000 0.971 209 D CA 1.114 55.090 54.000 -0.039 0.000 0.867 209 D CB -0.072 40.721 40.800 -0.012 0.000 0.929 209 D HN 0.522 nan 8.370 nan 0.000 0.492 210 E N 0.333 120.525 120.200 -0.013 0.000 2.072 210 E HA -0.024 4.307 4.350 -0.031 0.000 0.190 210 E C 2.120 178.730 176.600 0.017 0.000 0.982 210 E CA 0.464 56.905 56.400 0.068 0.000 0.803 210 E CB -0.102 29.702 29.700 0.174 0.000 0.755 210 E HN 0.249 nan 8.360 nan 0.000 0.453 211 I N -0.309 120.115 120.570 -0.243 0.000 2.179 211 I HA -0.242 3.909 4.170 -0.031 0.000 0.242 211 I C 2.147 178.313 176.117 0.081 0.000 1.088 211 I CA 0.721 61.866 61.300 -0.259 0.000 1.357 211 I CB -0.338 37.389 38.000 -0.455 0.000 1.051 211 I HN 0.025 nan 8.210 nan 0.000 0.409 212 V N 0.990 120.894 119.914 -0.017 0.000 2.324 212 V HA -0.338 3.764 4.120 -0.031 0.000 0.250 212 V C 2.668 178.839 176.094 0.127 0.000 1.060 212 V CA 2.072 64.383 62.300 0.018 0.000 1.042 212 V CB -0.863 30.927 31.823 -0.056 0.000 0.650 212 V HN 0.428 nan 8.190 nan 0.000 0.450 213 R N -0.082 120.477 120.500 0.098 0.000 2.103 213 R HA -0.225 4.096 4.340 -0.031 0.000 0.242 213 R C 2.037 178.423 176.300 0.142 0.000 1.142 213 R CA 2.238 58.399 56.100 0.102 0.000 0.960 213 R CB -0.355 29.995 30.300 0.083 0.000 0.858 213 R HN 0.515 nan 8.270 nan 0.000 0.439 214 D N -0.525 120.000 120.400 0.209 0.000 2.178 214 D HA -0.138 4.483 4.640 -0.031 0.000 0.202 214 D C 1.591 177.995 176.300 0.173 0.000 0.974 214 D CA 1.029 55.156 54.000 0.210 0.000 0.841 214 D CB -0.198 40.816 40.800 0.357 0.000 0.953 214 D HN 0.188 nan 8.370 nan 0.000 0.478 215 F N 1.196 121.192 119.950 0.077 0.000 2.171 215 F HA -0.106 4.415 4.527 -0.010 0.000 0.300 215 F C 2.145 177.941 175.800 -0.006 0.000 1.090 215 F CA 0.764 58.781 58.000 0.029 0.000 1.293 215 F CB -0.404 38.606 39.000 0.017 0.000 1.013 215 F HN -0.069 nan 8.300 nan 0.000 0.486 216 N N 0.346 119.158 118.700 0.188 0.000 2.166 216 N HA -0.137 4.584 4.740 -0.031 0.000 0.186 216 N C 1.917 177.474 175.510 0.078 0.000 1.019 216 N CA 1.086 54.197 53.050 0.103 0.000 0.856 216 N CB -0.650 37.885 38.487 0.081 0.000 0.993 216 N HN 0.271 nan 8.380 nan 0.000 0.426 217 L N 0.885 122.165 121.223 0.095 0.000 2.376 217 L HA 0.048 4.369 4.340 -0.031 0.000 0.219 217 L C 1.444 178.348 176.870 0.056 0.000 1.133 217 L CA 0.479 55.407 54.840 0.147 0.000 0.816 217 L CB -0.281 41.907 42.059 0.215 0.000 0.933 217 L HN 0.211 nan 8.230 nan 0.000 0.449 218 I N -3.877 116.602 120.570 -0.152 0.000 3.891 218 I HA 0.218 4.369 4.170 -0.031 0.000 0.331 218 I C 0.047 176.062 176.117 -0.171 0.000 1.406 218 I CA -0.190 60.813 61.300 -0.494 0.000 1.139 218 I CB -0.107 37.373 38.000 -0.867 0.000 1.056 218 I HN 0.110 nan 8.210 nan 0.000 0.399 219 N N 1.975 120.654 118.700 -0.035 0.000 2.776 219 N HA -0.136 4.585 4.740 -0.031 0.000 0.249 219 N C -0.220 175.287 175.510 -0.004 0.000 1.111 219 N CA 0.675 53.733 53.050 0.014 0.000 0.711 219 N CB -0.878 37.638 38.487 0.048 0.000 1.065 219 N HN 0.519 nan 8.380 nan 0.000 0.556 220 K N -0.052 120.345 120.400 -0.006 0.000 2.832 220 K HA 0.239 4.540 4.320 -0.031 0.000 0.211 220 K C 1.318 177.955 176.600 0.062 0.000 1.112 220 K CA 0.117 56.402 56.287 -0.003 0.000 1.108 220 K CB 0.150 32.612 32.500 -0.062 0.000 0.899 220 K HN 0.346 nan 8.250 nan 0.000 0.464 221 S N 0.677 116.403 115.700 0.043 0.000 2.447 221 S HA -0.159 4.292 4.470 -0.031 0.000 0.233 221 S C 1.537 176.140 174.600 0.005 0.000 1.006 221 S CA 0.829 59.052 58.200 0.037 0.000 0.957 221 S CB -0.092 63.124 63.200 0.026 0.000 0.773 221 S HN 0.432 nan 8.310 nan 0.000 0.507 222 E N 2.073 122.270 120.200 -0.005 0.000 2.409 222 E HA -0.081 4.250 4.350 -0.031 0.000 0.198 222 E C 1.512 178.091 176.600 -0.035 0.000 1.024 222 E CA 0.599 56.987 56.400 -0.019 0.000 0.861 222 E CB -0.566 29.124 29.700 -0.016 0.000 0.788 222 E HN 0.632 nan 8.360 nan 0.000 0.521 223 L N 1.015 122.213 121.223 -0.041 0.000 2.611 223 L HA 0.129 4.450 4.340 -0.031 0.000 0.229 223 L C 2.396 179.166 176.870 -0.167 0.000 1.137 223 L CA 0.233 55.022 54.840 -0.084 0.000 0.901 223 L CB -0.322 41.704 42.059 -0.054 0.000 1.098 223 L HN 0.142 nan 8.230 nan 0.000 0.456 224 E N 1.895 122.018 120.200 -0.129 0.000 2.097 224 E HA -0.229 4.102 4.350 -0.031 0.000 0.196 224 E C -0.666 175.841 176.600 -0.156 0.000 1.000 224 E CA 1.517 57.822 56.400 -0.158 0.000 0.804 224 E CB -0.477 29.170 29.700 -0.088 0.000 0.740 224 E HN 0.298 nan 8.360 nan 0.000 0.454 225 P HA -0.111 nan 4.420 nan 0.000 0.217 225 P C 0.662 177.895 177.300 -0.111 0.000 1.150 225 P CA 1.405 64.449 63.100 -0.094 0.000 0.832 225 P CB 0.055 31.717 31.700 -0.063 0.000 0.787 226 E N -0.764 119.360 120.200 -0.126 0.000 2.072 226 E HA -0.108 4.223 4.350 -0.031 0.000 0.191 226 E C 2.024 178.511 176.600 -0.188 0.000 0.985 226 E CA 0.830 57.155 56.400 -0.125 0.000 0.801 226 E CB -1.371 28.270 29.700 -0.098 0.000 0.750 226 E HN -0.008 nan 8.360 nan 0.000 0.452 227 V N 0.950 120.676 119.914 -0.313 0.000 2.287 227 V HA -0.299 3.802 4.120 -0.031 0.000 0.248 227 V C 2.187 178.134 176.094 -0.246 0.000 1.053 227 V CA 2.063 64.122 62.300 -0.401 0.000 1.027 227 V CB -0.442 30.994 31.823 -0.645 0.000 0.646 227 V HN 0.207 nan 8.190 nan 0.000 0.447 228 R N -0.123 120.260 120.500 -0.195 0.000 2.096 228 R HA -0.158 4.163 4.340 -0.031 0.000 0.235 228 R C 2.680 178.919 176.300 -0.100 0.000 1.127 228 R CA 1.667 57.686 56.100 -0.136 0.000 0.968 228 R CB -0.543 29.693 30.300 -0.107 0.000 0.861 228 R HN 0.528 nan 8.270 nan 0.000 0.440 229 S N 0.243 115.887 115.700 -0.094 0.000 2.355 229 S HA -0.083 4.368 4.470 -0.031 0.000 0.222 229 S C 2.057 176.624 174.600 -0.056 0.000 1.031 229 S CA 1.087 59.249 58.200 -0.064 0.000 0.993 229 S CB -0.097 63.069 63.200 -0.057 0.000 0.859 229 S HN 0.106 nan 8.310 nan 0.000 0.453 230 V N 2.155 122.024 119.914 -0.075 0.000 2.332 230 V HA -0.154 3.947 4.120 -0.031 0.000 0.248 230 V C 2.411 178.487 176.094 -0.030 0.000 1.055 230 V CA 1.939 64.203 62.300 -0.060 0.000 1.038 230 V CB -0.696 31.075 31.823 -0.087 0.000 0.651 230 V HN 0.485 nan 8.190 nan 0.000 0.450 231 L N -0.173 121.024 121.223 -0.045 0.000 2.156 231 L HA -0.040 4.281 4.340 -0.031 0.000 0.208 231 L C 2.616 179.521 176.870 0.058 0.000 1.095 231 L CA 1.205 56.053 54.840 0.014 0.000 0.770 231 L CB -0.673 41.326 42.059 -0.099 0.000 0.914 231 L HN 0.337 nan 8.230 nan 0.000 0.439 232 A N -0.092 122.731 122.820 0.005 0.000 2.014 232 A HA -0.133 4.168 4.320 -0.031 0.000 0.218 232 A C 2.341 179.943 177.584 0.030 0.000 1.163 232 A CA 1.609 53.656 52.037 0.017 0.000 0.652 232 A CB -0.387 18.606 19.000 -0.011 0.000 0.808 232 A HN 0.476 nan 8.150 nan 0.000 0.449 233 S N -2.079 113.631 115.700 0.017 0.000 2.575 233 S HA 0.094 4.545 4.470 -0.031 0.000 0.215 233 S C 0.547 175.152 174.600 0.008 0.000 0.966 233 S CA 0.020 58.225 58.200 0.008 0.000 0.911 233 S CB -1.270 61.926 63.200 -0.007 0.000 0.780 233 S HN 0.463 nan 8.310 nan 0.000 0.514 234 c N 4.847 123.468 118.600 0.036 0.000 2.629 234 c HA 0.370 4.921 4.570 -0.031 0.000 0.410 234 c C 0.653 174.715 174.090 -0.047 0.000 1.339 234 c CA -0.860 55.471 56.329 0.003 0.000 1.810 234 c CB -0.840 41.721 42.510 0.086 0.000 2.549 234 c HN 0.663 nan 8.230 nan 0.000 0.589 235 K N 6.176 126.525 120.400 -0.086 0.000 2.172 235 K HA 0.692 4.993 4.320 -0.031 0.000 0.276 235 K C 0.105 176.601 176.600 -0.173 0.000 1.013 235 K CA 0.266 56.496 56.287 -0.095 0.000 0.913 235 K CB 1.103 33.567 32.500 -0.060 0.000 1.055 235 K HN 1.330 nan 8.250 nan 0.000 0.461 236 G N 0.848 109.545 108.800 -0.173 0.000 2.587 236 G HA2 -0.154 3.787 3.960 -0.031 0.000 0.686 236 G HA3 -0.154 3.787 3.960 -0.031 0.000 0.686 236 G C -0.303 174.388 174.900 -0.349 0.000 1.236 236 G CA -0.372 44.601 45.100 -0.211 0.000 0.820 236 G HN 0.465 nan 8.290 nan 0.000 0.645 237 S N -0.033 115.532 115.700 -0.225 0.000 2.666 237 S HA 0.233 4.684 4.470 -0.031 0.000 0.239 237 S C 0.649 175.240 174.600 -0.015 0.000 1.031 237 S CA 0.227 58.369 58.200 -0.097 0.000 1.015 237 S CB 0.359 63.580 63.200 0.036 0.000 0.981 237 S HN 0.620 nan 8.310 nan 0.000 0.547 238 E N 1.061 121.203 120.200 -0.097 0.000 2.349 238 E HA 0.480 4.811 4.350 -0.031 0.000 0.265 238 E C 1.167 177.778 176.600 0.019 0.000 1.064 238 E CA 0.017 56.415 56.400 -0.003 0.000 0.886 238 E CB 0.713 30.407 29.700 -0.011 0.000 1.036 238 E HN 0.200 nan 8.360 nan 0.000 0.413 239 A N 2.580 125.426 122.820 0.042 0.000 1.896 239 A HA -0.297 4.004 4.320 -0.031 0.000 0.220 239 A C 1.983 179.365 177.584 -0.337 0.000 1.206 239 A CA 1.930 53.850 52.037 -0.195 0.000 0.647 239 A CB -0.880 17.891 19.000 -0.381 0.000 0.828 239 A HN 0.826 nan 8.150 nan 0.000 0.455 240 Y N 1.363 121.495 120.300 -0.280 0.000 2.207 240 Y HA -0.244 4.289 4.550 -0.029 0.000 0.287 240 Y C 1.969 177.838 175.900 -0.051 0.000 1.156 240 Y CA 1.931 59.948 58.100 -0.139 0.000 1.182 240 Y CB -0.228 38.182 38.460 -0.084 0.000 0.979 240 Y HN 0.432 nan 8.280 nan 0.000 0.521 241 D N -0.822 119.493 120.400 -0.141 0.000 2.104 241 D HA -0.259 4.362 4.640 -0.031 0.000 0.194 241 D C 2.075 178.197 176.300 -0.297 0.000 0.994 241 D CA 2.014 55.844 54.000 -0.283 0.000 0.830 241 D CB -0.861 39.719 40.800 -0.365 0.000 0.959 241 D HN 0.482 nan 8.370 nan 0.000 0.452 242 Y N -0.302 119.960 120.300 -0.064 0.000 2.181 242 Y HA -0.253 4.279 4.550 -0.030 0.000 0.288 242 Y C 2.456 178.338 175.900 -0.030 0.000 1.146 242 Y CA 0.915 59.014 58.100 -0.003 0.000 1.164 242 Y CB -0.449 38.110 38.460 0.165 0.000 0.982 242 Y HN -0.000 nan 8.280 nan 0.000 0.515 243 Y N 0.252 120.513 120.300 -0.064 0.000 2.145 243 Y HA -0.258 4.272 4.550 -0.033 0.000 0.286 243 Y C 2.323 178.103 175.900 -0.200 0.000 1.145 243 Y CA 1.255 59.295 58.100 -0.101 0.000 1.148 243 Y CB -0.772 37.594 38.460 -0.156 0.000 0.981 243 Y HN -0.101 nan 8.280 nan 0.000 0.507 244 V N -0.748 118.970 119.914 -0.325 0.000 2.287 244 V HA -0.415 3.686 4.120 -0.031 0.000 0.248 244 V C 2.633 178.576 176.094 -0.251 0.000 1.053 244 V CA 2.038 64.112 62.300 -0.377 0.000 1.027 244 V CB -1.146 30.424 31.823 -0.422 0.000 0.646 244 V HN 0.655 nan 8.190 nan 0.000 0.447 245 c N -0.529 117.959 118.600 -0.187 0.000 2.429 245 c HA -0.129 4.422 4.570 -0.031 0.000 0.277 245 c C 2.622 176.617 174.090 -0.158 0.000 1.262 245 c CA 0.893 57.144 56.329 -0.129 0.000 1.733 245 c CB -1.157 41.315 42.510 -0.063 0.000 2.010 245 c HN 0.524 nan 8.230 nan 0.000 0.483 246 L N 0.307 121.379 121.223 -0.252 0.000 2.017 246 L HA -0.124 4.197 4.340 -0.031 0.000 0.208 246 L C 2.598 179.319 176.870 -0.247 0.000 1.073 246 L CA 1.271 55.894 54.840 -0.361 0.000 0.745 246 L CB -0.653 40.847 42.059 -0.932 0.000 0.894 246 L HN 0.184 nan 8.230 nan 0.000 0.432 247 V N -0.104 119.638 119.914 -0.286 0.000 2.515 247 V HA -0.224 3.877 4.120 -0.031 0.000 0.250 247 V C 1.976 178.016 176.094 -0.091 0.000 1.058 247 V CA 1.565 63.776 62.300 -0.148 0.000 1.064 247 V CB -0.622 31.052 31.823 -0.249 0.000 0.675 247 V HN 0.480 nan 8.190 nan 0.000 0.461 248 N N 0.300 118.936 118.700 -0.107 0.000 2.457 248 N HA -0.008 4.713 4.740 -0.031 0.000 0.180 248 N C 1.175 176.659 175.510 -0.043 0.000 1.050 248 N CA 0.767 53.780 53.050 -0.062 0.000 0.906 248 N CB -0.065 38.383 38.487 -0.064 0.000 0.968 248 N HN 0.650 nan 8.380 nan 0.000 0.445 249 S N -0.137 115.535 115.700 -0.047 0.000 2.634 249 S HA 0.245 4.696 4.470 -0.031 0.000 0.261 249 S C 1.150 175.751 174.600 0.002 0.000 1.271 249 S CA -0.466 57.719 58.200 -0.025 0.000 0.985 249 S CB 1.426 64.606 63.200 -0.033 0.000 0.968 249 S HN -0.063 nan 8.310 nan 0.000 0.568 250 R N -0.370 120.138 120.500 0.014 0.000 2.323 250 R HA 0.312 4.633 4.340 -0.031 0.000 0.198 250 R C 1.153 177.499 176.300 0.076 0.000 0.988 250 R CA 0.533 56.653 56.100 0.032 0.000 1.041 250 R CB -0.778 29.542 30.300 0.034 0.000 0.926 250 R HN 0.701 nan 8.270 nan 0.000 0.476 251 L N -0.198 121.089 121.223 0.106 0.000 2.591 251 L HA 0.081 4.402 4.340 -0.031 0.000 0.228 251 L C 1.992 178.996 176.870 0.224 0.000 1.133 251 L CA 0.165 55.148 54.840 0.239 0.000 0.880 251 L CB -0.209 42.023 42.059 0.288 0.000 1.033 251 L HN 0.143 nan 8.230 nan 0.000 0.450 252 K N 0.847 121.304 120.400 0.094 0.000 2.052 252 K HA -0.339 3.962 4.320 -0.031 0.000 0.215 252 K C 2.147 178.736 176.600 -0.019 0.000 1.053 252 K CA 2.272 58.588 56.287 0.050 0.000 0.934 252 K CB 0.022 32.508 32.500 -0.023 0.000 0.717 252 K HN 0.141 nan 8.250 nan 0.000 0.450 253 Q N -0.074 119.657 119.800 -0.114 0.000 2.119 253 Q HA -0.150 4.171 4.340 -0.031 0.000 0.201 253 Q C 1.932 177.803 176.000 -0.215 0.000 0.972 253 Q CA 1.735 57.410 55.803 -0.213 0.000 0.847 253 Q CB -0.174 28.398 28.738 -0.277 0.000 0.903 253 Q HN 0.520 nan 8.270 nan 0.000 0.433 254 H N -0.994 118.075 119.070 -0.003 0.000 2.357 254 H HA -0.105 4.433 4.556 -0.031 0.000 0.301 254 H C 1.725 176.875 175.328 -0.298 0.000 1.082 254 H CA 1.414 57.398 56.048 -0.107 0.000 1.342 254 H CB -0.566 29.237 29.762 0.067 0.000 1.389 254 H HN 0.334 nan 8.280 nan 0.000 0.511 255 F N 2.403 122.309 119.950 -0.072 0.000 2.102 255 F HA -0.158 4.352 4.527 -0.028 0.000 0.298 255 F C 2.186 177.945 175.800 -0.068 0.000 1.105 255 F CA 1.361 59.310 58.000 -0.086 0.000 1.239 255 F CB -0.194 38.890 39.000 0.140 0.000 0.991 255 F HN -0.087 nan 8.300 nan 0.000 0.474 256 K N 0.130 120.269 120.400 -0.435 0.000 2.044 256 K HA -0.231 4.070 4.320 -0.031 0.000 0.210 256 K C 1.825 178.291 176.600 -0.223 0.000 1.049 256 K CA 1.753 57.702 56.287 -0.563 0.000 0.927 256 K CB -0.441 31.661 32.500 -0.663 0.000 0.713 256 K HN 0.282 nan 8.250 nan 0.000 0.443 257 N N 0.736 119.327 118.700 -0.181 0.000 2.120 257 N HA -0.142 4.579 4.740 -0.031 0.000 0.188 257 N C 1.708 177.149 175.510 -0.116 0.000 1.024 257 N CA 1.438 54.434 53.050 -0.090 0.000 0.852 257 N CB -0.390 38.060 38.487 -0.062 0.000 1.003 257 N HN 0.220 nan 8.380 nan 0.000 0.424 258 A N 0.192 122.868 122.820 -0.239 0.000 1.898 258 A HA -0.087 4.214 4.320 -0.031 0.000 0.216 258 A C 2.069 179.725 177.584 0.120 0.000 1.181 258 A CA 0.845 52.789 52.037 -0.155 0.000 0.620 258 A CB -0.807 17.965 19.000 -0.380 0.000 0.819 258 A HN 0.246 nan 8.150 nan 0.000 0.442 259 F N 1.111 120.961 119.950 -0.166 0.000 2.259 259 F HA -0.065 4.444 4.527 -0.030 0.000 0.298 259 F C 1.604 177.432 175.800 0.047 0.000 1.088 259 F CA 1.458 59.460 58.000 0.003 0.000 1.358 259 F CB -0.129 38.699 39.000 -0.286 0.000 1.040 259 F HN 0.230 nan 8.300 nan 0.000 0.505 260 D N -0.432 120.039 120.400 0.119 0.000 2.144 260 D HA -0.201 4.421 4.640 -0.031 0.000 0.200 260 D C 2.112 178.451 176.300 0.065 0.000 0.978 260 D CA 1.090 55.094 54.000 0.006 0.000 0.833 260 D CB -0.670 40.179 40.800 0.082 0.000 0.961 260 D HN 0.281 nan 8.370 nan 0.000 0.470 261 F N 0.899 120.834 119.950 -0.025 0.000 2.146 261 F HA -0.104 4.403 4.527 -0.034 0.000 0.298 261 F C 2.239 178.043 175.800 0.008 0.000 1.096 261 F CA 1.378 59.376 58.000 -0.004 0.000 1.275 261 F CB -0.626 38.366 39.000 -0.015 0.000 1.008 261 F HN 0.107 nan 8.300 nan 0.000 0.480 262 H N -0.682 118.325 119.070 -0.106 0.000 2.457 262 H HA -0.133 4.403 4.556 -0.033 0.000 0.294 262 H C 2.352 177.584 175.328 -0.160 0.000 1.064 262 H CA 1.028 56.974 56.048 -0.170 0.000 1.330 262 H CB 0.032 29.790 29.762 -0.006 0.000 1.395 262 H HN 0.449 nan 8.280 nan 0.000 0.541 263 E N 0.360 120.447 120.200 -0.188 0.000 2.070 263 E HA -0.222 4.109 4.350 -0.031 0.000 0.197 263 E C 2.189 178.700 176.600 -0.148 0.000 1.004 263 E CA 1.272 57.449 56.400 -0.371 0.000 0.805 263 E CB -0.063 29.133 29.700 -0.841 0.000 0.744 263 E HN 0.402 nan 8.360 nan 0.000 0.451 264 L N 1.374 122.498 121.223 -0.165 0.000 2.012 264 L HA -0.173 4.149 4.340 -0.031 0.000 0.210 264 L C 2.310 179.055 176.870 -0.208 0.000 1.073 264 L CA 1.832 56.555 54.840 -0.195 0.000 0.748 264 L CB -0.370 41.548 42.059 -0.235 0.000 0.891 264 L HN 0.025 nan 8.230 nan 0.000 0.431 265 R N -0.653 119.690 120.500 -0.263 0.000 2.189 265 R HA -0.071 4.250 4.340 -0.031 0.000 0.223 265 R C 2.256 178.675 176.300 0.198 0.000 1.092 265 R CA 1.227 57.247 56.100 -0.133 0.000 0.989 265 R CB -0.362 29.753 30.300 -0.309 0.000 0.876 265 R HN 0.686 nan 8.270 nan 0.000 0.457 266 S N -0.591 115.260 115.700 0.253 0.000 2.501 266 S HA 0.117 4.568 4.470 -0.031 0.000 0.220 266 S C 1.883 176.613 174.600 0.216 0.000 0.997 266 S CA 0.409 58.861 58.200 0.420 0.000 0.919 266 S CB 0.571 63.982 63.200 0.351 0.000 0.778 266 S HN 0.281 nan 8.310 nan 0.000 0.523 267 A N 1.271 124.131 122.820 0.068 0.000 1.943 267 A HA 0.214 4.515 4.320 -0.031 0.000 0.213 267 A C 0.976 178.531 177.584 -0.048 0.000 1.181 267 A CA 0.924 52.924 52.037 -0.062 0.000 0.653 267 A CB -0.253 18.715 19.000 -0.053 0.000 0.833 267 A HN 0.509 nan 8.150 nan 0.000 0.451 268 D N -1.274 119.179 120.400 0.088 0.000 2.464 268 D HA 0.318 4.939 4.640 -0.031 0.000 0.243 268 D C -0.040 176.447 176.300 0.310 0.000 1.104 268 D CA -0.697 53.395 54.000 0.152 0.000 0.883 268 D CB 0.123 41.049 40.800 0.210 0.000 1.050 268 D HN 0.155 nan 8.370 nan 0.000 0.524 269 Y N 2.038 122.393 120.300 0.091 0.000 2.483 269 Y HA 0.036 4.569 4.550 -0.030 0.000 0.291 269 Y C 2.189 178.165 175.900 0.126 0.000 1.143 269 Y CA 0.834 59.004 58.100 0.116 0.000 1.289 269 Y CB -0.545 37.998 38.460 0.138 0.000 0.983 269 Y HN 0.572 nan 8.280 nan 0.000 0.556 270 A N -1.759 121.227 122.820 0.278 0.000 2.238 270 A HA -0.080 4.221 4.320 -0.031 0.000 0.208 270 A C 1.826 179.497 177.584 0.144 0.000 1.177 270 A CA -0.097 52.045 52.037 0.175 0.000 0.804 270 A CB -0.960 18.105 19.000 0.109 0.000 0.823 270 A HN 0.440 nan 8.150 nan 0.000 0.482 271 Y N 0.765 121.107 120.300 0.070 0.000 2.081 271 Y HA -0.259 4.272 4.550 -0.032 0.000 0.280 271 Y C 1.875 177.806 175.900 0.052 0.000 1.163 271 Y CA 2.342 60.475 58.100 0.056 0.000 1.135 271 Y CB -0.186 38.301 38.460 0.044 0.000 0.970 271 Y HN 0.287 nan 8.280 nan 0.000 0.498 272 L N -0.615 120.709 121.223 0.168 0.000 2.217 272 L HA -0.186 4.135 4.340 -0.031 0.000 0.211 272 L C 2.164 179.035 176.870 0.001 0.000 1.107 272 L CA 0.647 55.540 54.840 0.087 0.000 0.783 272 L CB -0.465 41.662 42.059 0.113 0.000 0.919 272 L HN 0.291 nan 8.230 nan 0.000 0.442 273 L N -0.599 120.624 121.223 0.000 0.000 2.291 273 L HA -0.101 4.221 4.340 -0.031 0.000 0.214 273 L C 2.344 179.157 176.870 -0.095 0.000 1.120 273 L CA 0.733 55.542 54.840 -0.051 0.000 0.799 273 L CB -0.438 41.585 42.059 -0.059 0.000 0.925 273 L HN 0.218 nan 8.230 nan 0.000 0.446 274 R N 0.302 120.733 120.500 -0.114 0.000 2.316 274 R HA 0.025 4.346 4.340 -0.031 0.000 0.202 274 R C 1.409 177.622 176.300 -0.146 0.000 1.029 274 R CA 0.643 56.655 56.100 -0.147 0.000 1.018 274 R CB -0.058 30.123 30.300 -0.198 0.000 0.888 274 R HN 0.468 nan 8.270 nan 0.000 0.471 275 G N 0.984 109.708 108.800 -0.126 0.000 2.157 275 G HA2 -0.284 3.657 3.960 -0.031 0.000 0.239 275 G HA3 -0.284 3.657 3.960 -0.031 0.000 0.239 275 G C -0.142 174.694 174.900 -0.107 0.000 0.982 275 G CA -0.289 44.753 45.100 -0.096 0.000 0.650 275 G HN 0.239 nan 8.290 nan 0.000 0.527 276 K N 0.363 120.642 120.400 -0.201 0.000 2.218 276 K HA 0.595 4.896 4.320 -0.031 0.000 0.276 276 K C 0.607 177.205 176.600 -0.002 0.000 1.022 276 K CA 0.118 56.268 56.287 -0.229 0.000 0.946 276 K CB 2.101 34.147 32.500 -0.757 0.000 1.000 276 K HN 0.702 nan 8.250 nan 0.000 0.468 277 V N -0.404 119.575 119.914 0.108 0.000 3.141 277 V HA 0.379 4.480 4.120 -0.031 0.000 0.312 277 V C -0.865 175.344 176.094 0.193 0.000 1.157 277 V CA -1.214 61.221 62.300 0.224 0.000 1.041 277 V CB 1.094 32.986 31.823 0.117 0.000 1.071 277 V HN 0.692 nan 8.190 nan 0.000 0.441 278 Y N 1.041 121.275 120.300 -0.110 0.000 2.497 278 Y HA 0.326 4.860 4.550 -0.028 0.000 0.334 278 Y C 1.109 176.861 175.900 -0.247 0.000 1.199 278 Y CA 0.846 58.619 58.100 -0.545 0.000 1.425 278 Y CB 1.076 39.050 38.460 -0.809 0.000 1.291 278 Y HN 0.936 nan 8.280 nan 0.000 0.562 279 E N 2.422 122.064 120.200 -0.930 0.000 2.756 279 E HA 0.117 4.448 4.350 -0.031 0.000 0.192 279 E C -0.753 175.352 176.600 -0.824 0.000 1.022 279 E CA 0.213 56.249 56.400 -0.606 0.000 1.224 279 E CB 0.409 29.906 29.700 -0.339 0.000 1.252 279 E HN 0.739 nan 8.360 nan 0.000 0.494 280 N N -1.244 116.875 118.700 -0.968 0.000 3.185 280 N HA 0.106 4.827 4.740 -0.031 0.000 0.238 280 N C -2.836 172.449 175.510 -0.374 0.000 1.451 280 N CA -1.048 51.659 53.050 -0.571 0.000 0.888 280 N CB 1.083 39.426 38.487 -0.240 0.000 1.413 280 N HN -0.323 nan 8.380 nan 0.000 0.511 281 P HA -0.044 nan 4.420 nan 0.000 0.218 281 P C 0.401 177.685 177.300 -0.026 0.000 1.149 281 P CA 1.341 64.445 63.100 0.006 0.000 0.817 281 P CB 0.244 31.968 31.700 0.040 0.000 0.785 282 E N -0.318 119.852 120.200 -0.050 0.000 2.106 282 E HA -0.175 4.156 4.350 -0.031 0.000 0.192 282 E C 1.906 178.483 176.600 -0.039 0.000 0.984 282 E CA 1.089 57.468 56.400 -0.035 0.000 0.806 282 E CB -0.631 29.048 29.700 -0.036 0.000 0.750 282 E HN 0.097 nan 8.360 nan 0.000 0.458 283 K N 0.472 120.825 120.400 -0.079 0.000 2.097 283 K HA -0.087 4.214 4.320 -0.031 0.000 0.206 283 K C 1.795 178.388 176.600 -0.013 0.000 1.049 283 K CA 0.848 57.100 56.287 -0.059 0.000 0.933 283 K CB -0.366 32.065 32.500 -0.115 0.000 0.717 283 K HN 0.009 nan 8.250 nan 0.000 0.442 284 V N 1.313 121.214 119.914 -0.021 0.000 2.295 284 V HA -0.272 3.829 4.120 -0.031 0.000 0.246 284 V C 2.185 178.302 176.094 0.038 0.000 1.049 284 V CA 2.011 64.345 62.300 0.058 0.000 1.024 284 V CB -0.412 31.484 31.823 0.122 0.000 0.648 284 V HN 0.357 nan 8.190 nan 0.000 0.447 285 K N -0.181 120.231 120.400 0.020 0.000 2.032 285 K HA -0.223 4.078 4.320 -0.031 0.000 0.209 285 K C 2.142 178.752 176.600 0.018 0.000 1.048 285 K CA 1.868 58.162 56.287 0.012 0.000 0.927 285 K CB -0.252 32.251 32.500 0.006 0.000 0.712 285 K HN 0.604 nan 8.250 nan 0.000 0.441 286 E N 0.665 120.877 120.200 0.020 0.000 2.058 286 E HA -0.199 4.132 4.350 -0.031 0.000 0.194 286 E C 1.997 178.629 176.600 0.053 0.000 0.997 286 E CA 0.969 57.387 56.400 0.029 0.000 0.801 286 E CB 0.007 29.722 29.700 0.026 0.000 0.746 286 E HN 0.245 nan 8.360 nan 0.000 0.450 287 E N 0.306 120.551 120.200 0.077 0.000 2.110 287 E HA -0.140 4.191 4.350 -0.031 0.000 0.193 287 E C 2.063 178.713 176.600 0.082 0.000 0.988 287 E CA 0.820 57.290 56.400 0.118 0.000 0.804 287 E CB -0.091 29.710 29.700 0.168 0.000 0.745 287 E HN 0.297 nan 8.360 nan 0.000 0.458 288 M N 0.557 120.182 119.600 0.041 0.000 2.159 288 M HA -0.141 4.321 4.480 -0.031 0.000 0.263 288 M C 2.231 178.550 176.300 0.031 0.000 1.063 288 M CA 1.207 56.519 55.300 0.020 0.000 1.110 288 M CB -0.818 31.777 32.600 -0.008 0.000 1.374 288 M HN 0.028 nan 8.290 nan 0.000 0.411 289 K N 0.852 121.269 120.400 0.029 0.000 2.097 289 K HA -0.159 4.142 4.320 -0.031 0.000 0.206 289 K C 1.797 178.416 176.600 0.031 0.000 1.049 289 K CA 1.279 57.580 56.287 0.024 0.000 0.933 289 K CB 0.034 32.543 32.500 0.014 0.000 0.717 289 K HN 0.256 nan 8.250 nan 0.000 0.442 290 K N 0.626 121.055 120.400 0.049 0.000 2.211 290 K HA -0.075 4.226 4.320 -0.031 0.000 0.203 290 K C 2.057 178.708 176.600 0.085 0.000 1.050 290 K CA 0.959 57.277 56.287 0.052 0.000 0.945 290 K CB -0.068 32.485 32.500 0.089 0.000 0.732 290 K HN 0.180 nan 8.250 nan 0.000 0.451 291 L N 0.923 122.215 121.223 0.115 0.000 2.191 291 L HA -0.151 4.170 4.340 -0.031 0.000 0.212 291 L C 1.294 178.293 176.870 0.214 0.000 1.103 291 L CA 0.631 55.570 54.840 0.165 0.000 0.769 291 L CB -0.224 41.890 42.059 0.093 0.000 0.908 291 L HN 0.142 nan 8.230 nan 0.000 0.438 292 N N 0.311 119.077 118.700 0.109 0.000 2.994 292 N HA 0.029 4.750 4.740 -0.031 0.000 0.306 292 N C -0.338 175.182 175.510 0.017 0.000 1.348 292 N CA -0.041 53.061 53.050 0.087 0.000 1.109 292 N CB -0.076 38.438 38.487 0.044 0.000 1.415 292 N HN 0.198 nan 8.380 nan 0.000 0.529 293 T N -4.801 109.728 114.554 -0.042 0.000 2.887 293 T HA 0.299 4.630 4.350 -0.031 0.000 0.292 293 T C 1.205 175.665 174.700 -0.400 0.000 1.087 293 T CA -0.579 61.420 62.100 -0.168 0.000 1.009 293 T CB 0.928 69.696 68.868 -0.168 0.000 1.203 293 T HN -0.037 nan 8.240 nan 0.000 0.518 294 T N 1.122 115.478 114.554 -0.330 0.000 2.665 294 T HA -0.148 4.183 4.350 -0.031 0.000 0.268 294 T C 2.054 176.405 174.700 -0.582 0.000 1.035 294 T CA 2.133 64.004 62.100 -0.382 0.000 1.151 294 T CB -0.601 68.136 68.868 -0.218 0.000 0.862 294 T HN 0.851 nan 8.240 nan 0.000 0.438 295 V N -2.018 117.592 119.914 -0.507 0.000 3.052 295 V HA 0.153 4.254 4.120 -0.031 0.000 0.254 295 V C 0.902 176.778 176.094 -0.363 0.000 1.100 295 V CA 0.807 62.822 62.300 -0.476 0.000 1.112 295 V CB -0.719 30.770 31.823 -0.558 0.000 0.738 295 V HN 0.627 nan 8.190 nan 0.000 0.469 296 H N -0.512 118.448 119.070 -0.183 0.000 3.278 296 H HA -0.137 4.401 4.556 -0.031 0.000 0.208 296 H C -0.039 175.386 175.328 0.160 0.000 1.117 296 H CA 1.160 57.221 56.048 0.022 0.000 1.150 296 H CB -2.177 27.647 29.762 0.103 0.000 1.146 296 H HN 0.818 nan 8.280 nan 0.000 0.316 297 F N 0.000 120.004 119.950 0.091 0.000 2.286 297 F HA 0.000 4.508 4.527 -0.032 0.000 0.279 297 F CA 0.000 58.051 58.000 0.085 0.000 1.383 297 F CB 0.000 39.054 39.000 0.089 0.000 1.145 297 F HN 0.000 nan 8.300 nan 0.000 0.574