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 1k9o_1_I DATA FIRST_RESID 11 DATA SEQUENCE GETDLQKILR ESNDQFTAQM FSEVVKANPG QNVVLSAFSV LPPLGQLALA DATA SEQUENCE SVGESHDELL RALALPNDNV TKDVFADLNR GVRAVKGVDL KMASKIYVAK DATA SEQUENCE GLELNDDFAA VSRDVFGSEV QNVDFVKSVE AAGAINKWVE DQTNNRIKNL DATA SEQUENCE VDPDALDETT RSVLVNAIYF KGSWKDKFVK ERTMDRDFHV SKDKTIKVPT DATA SEQUENCE MIGKKDVRYA DVPELDAKMI EMSYEGDQAS MIIILPNQVD GITALEQKLK DATA SEQUENCE DPKALSRAEE RLYNTEVEIT LPKFKIETTT DLKEVLSNMN IKKLFTPGAA DATA SEQUENCE RLENLLKTKE SLTVDAAIQK AFIEVNEEGA EAAAANAFGI VPKSLILYPE DATA SEQUENCE VHIDRPFYFE LKIDGIPMFN GKVIEP 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.896 174.900 -0.006 0.000 0.946 11 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 12 E N 1.080 121.277 120.200 -0.005 0.000 2.515 12 E HA 0.034 4.384 4.350 0.000 0.000 0.201 12 E C 1.816 178.412 176.600 -0.007 0.000 1.071 12 E CA 1.036 57.432 56.400 -0.007 0.000 0.880 12 E CB 0.044 29.742 29.700 -0.004 0.000 0.828 12 E HN 0.430 nan 8.360 nan 0.000 0.540 13 T N 0.423 114.974 114.554 -0.005 0.000 3.014 13 T HA -0.050 4.300 4.350 0.000 0.000 0.263 13 T C 0.888 175.585 174.700 -0.006 0.000 1.078 13 T CA 0.601 62.699 62.100 -0.004 0.000 1.135 13 T CB 0.039 68.906 68.868 -0.002 0.000 0.895 13 T HN 0.032 nan 8.240 nan 0.000 0.480 14 D N 0.452 120.848 120.400 -0.008 0.000 2.328 14 D HA 0.238 4.878 4.640 0.000 0.000 0.226 14 D C 1.277 177.567 176.300 -0.017 0.000 1.066 14 D CA 0.245 54.240 54.000 -0.009 0.000 0.861 14 D CB 0.105 40.901 40.800 -0.007 0.000 0.912 14 D HN 0.322 nan 8.370 nan 0.000 0.521 15 L N -0.734 120.476 121.223 -0.022 0.000 2.717 15 L HA 0.197 4.537 4.340 0.000 0.000 0.239 15 L C 1.821 178.667 176.870 -0.039 0.000 1.086 15 L CA 0.207 55.023 54.840 -0.039 0.000 0.897 15 L CB 0.483 42.516 42.059 -0.043 0.000 1.214 15 L HN -0.134 nan 8.230 nan 0.000 0.508 16 Q N -0.278 119.510 119.800 -0.019 0.000 2.390 16 Q HA 0.024 4.364 4.340 0.000 0.000 0.216 16 Q C 1.492 177.491 176.000 -0.001 0.000 0.916 16 Q CA 0.328 56.127 55.803 -0.006 0.000 0.911 16 Q CB 0.547 29.285 28.738 0.001 0.000 1.035 16 Q HN 0.161 nan 8.270 nan 0.000 0.541 17 K N 0.533 120.931 120.400 -0.003 0.000 2.505 17 K HA 0.068 4.388 4.320 0.000 0.000 0.192 17 K C 0.907 177.509 176.600 0.003 0.000 1.025 17 K CA 0.154 56.442 56.287 0.001 0.000 1.086 17 K CB 0.503 33.003 32.500 0.000 0.000 0.840 17 K HN 0.139 nan 8.250 nan 0.000 0.514 18 I N -0.136 120.432 120.570 -0.003 0.000 4.032 18 I HA -0.083 4.087 4.170 0.000 0.000 0.313 18 I C 1.510 177.624 176.117 -0.005 0.000 1.272 18 I CA 0.390 61.687 61.300 -0.005 0.000 1.307 18 I CB -0.200 37.791 38.000 -0.016 0.000 1.155 18 I HN 0.101 nan 8.210 nan 0.000 0.431 19 L N 1.880 123.097 121.223 -0.011 0.000 2.492 19 L HA 0.055 4.395 4.340 0.000 0.000 0.223 19 L C 2.440 179.344 176.870 0.058 0.000 1.132 19 L CA 1.329 56.167 54.840 -0.003 0.000 0.850 19 L CB -0.649 41.398 42.059 -0.021 0.000 0.966 19 L HN 0.178 nan 8.230 nan 0.000 0.454 20 R N -0.757 119.768 120.500 0.041 0.000 2.140 20 R HA 0.002 4.342 4.340 0.000 0.000 0.213 20 R C 1.570 177.901 176.300 0.052 0.000 1.059 20 R CA 1.045 57.171 56.100 0.043 0.000 1.000 20 R CB -0.348 29.960 30.300 0.015 0.000 0.910 20 R HN 0.444 nan 8.270 nan 0.000 0.455 21 E N 0.888 121.115 120.200 0.044 0.000 2.152 21 E HA -0.066 4.284 4.350 0.000 0.000 0.192 21 E C 1.937 178.583 176.600 0.077 0.000 0.983 21 E CA 1.434 57.864 56.400 0.050 0.000 0.818 21 E CB 0.125 29.846 29.700 0.036 0.000 0.758 21 E HN 0.331 nan 8.360 nan 0.000 0.467 22 S N 1.168 116.918 115.700 0.084 0.000 2.345 22 S HA -0.180 4.290 4.470 0.000 0.000 0.220 22 S C 1.803 176.507 174.600 0.174 0.000 1.031 22 S CA 0.978 59.248 58.200 0.116 0.000 0.996 22 S CB -0.466 62.782 63.200 0.080 0.000 0.882 22 S HN 0.349 nan 8.310 nan 0.000 0.445 23 N N 1.197 119.998 118.700 0.169 0.000 2.061 23 N HA -0.219 4.521 4.740 0.000 0.000 0.193 23 N C 0.889 176.528 175.510 0.215 0.000 1.030 23 N CA 1.706 54.892 53.050 0.226 0.000 0.856 23 N CB -0.214 38.414 38.487 0.236 0.000 1.023 23 N HN 0.241 nan 8.380 nan 0.000 0.424 24 D N 0.285 120.770 120.400 0.142 0.000 2.182 24 D HA -0.147 4.493 4.640 0.000 0.000 0.201 24 D C 1.927 178.299 176.300 0.120 0.000 0.986 24 D CA 0.988 55.052 54.000 0.106 0.000 0.847 24 D CB -0.227 40.609 40.800 0.061 0.000 0.942 24 D HN 0.382 nan 8.370 nan 0.000 0.467 25 Q N -0.724 119.165 119.800 0.149 0.000 2.049 25 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 25 Q C 1.877 177.986 176.000 0.181 0.000 0.971 25 Q CA 0.767 56.654 55.803 0.141 0.000 0.833 25 Q CB -0.362 28.463 28.738 0.146 0.000 0.896 25 Q HN 0.226 nan 8.270 nan 0.000 0.434 26 F N -0.107 119.899 119.950 0.093 0.000 2.186 26 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 26 F C 2.125 178.001 175.800 0.127 0.000 1.090 26 F CA 1.570 59.636 58.000 0.110 0.000 1.307 26 F CB -0.232 38.845 39.000 0.129 0.000 1.019 26 F HN 0.054 nan 8.300 nan 0.000 0.489 27 T N -0.197 114.558 114.554 0.335 0.000 2.708 27 T HA -0.205 4.145 4.350 0.000 0.000 0.266 27 T C 2.194 177.013 174.700 0.198 0.000 1.037 27 T CA 1.395 63.651 62.100 0.259 0.000 1.146 27 T CB -0.709 68.276 68.868 0.195 0.000 0.865 27 T HN 0.309 nan 8.240 nan 0.000 0.435 28 A N 1.005 123.904 122.820 0.132 0.000 1.930 28 A HA -0.127 4.193 4.320 0.000 0.000 0.217 28 A C 2.268 179.926 177.584 0.123 0.000 1.175 28 A CA 1.408 53.506 52.037 0.102 0.000 0.627 28 A CB -0.533 18.492 19.000 0.041 0.000 0.815 28 A HN 0.535 nan 8.150 nan 0.000 0.443 29 Q N -1.831 117.999 119.800 0.050 0.000 2.083 29 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 29 Q C 2.124 178.096 176.000 -0.046 0.000 0.969 29 Q CA 1.542 57.322 55.803 -0.039 0.000 0.838 29 Q CB -0.196 28.440 28.738 -0.169 0.000 0.900 29 Q HN 0.668 nan 8.270 nan 0.000 0.436 30 M N -0.086 119.500 119.600 -0.023 0.000 2.159 30 M HA -0.148 4.332 4.480 0.000 0.000 0.263 30 M C 1.697 178.051 176.300 0.090 0.000 1.063 30 M CA 1.348 56.663 55.300 0.025 0.000 1.110 30 M CB -0.204 32.484 32.600 0.146 0.000 1.374 30 M HN 0.211 nan 8.290 nan 0.000 0.411 31 F N -0.099 119.864 119.950 0.022 0.000 2.075 31 F HA -0.206 4.321 4.527 0.000 0.000 0.297 31 F C 2.205 178.003 175.800 -0.003 0.000 1.113 31 F CA 2.149 60.166 58.000 0.029 0.000 1.218 31 F CB -0.743 38.285 39.000 0.047 0.000 0.984 31 F HN 0.140 nan 8.300 nan 0.000 0.472 32 S N 0.219 115.893 115.700 -0.043 0.000 2.368 32 S HA -0.182 4.288 4.470 0.000 0.000 0.225 32 S C 1.818 176.314 174.600 -0.172 0.000 1.030 32 S CA 1.332 59.447 58.200 -0.142 0.000 0.999 32 S CB -0.404 62.788 63.200 -0.014 0.000 0.844 32 S HN 0.403 nan 8.310 nan 0.000 0.459 33 E N 1.083 121.214 120.200 -0.114 0.000 2.085 33 E HA -0.114 4.236 4.350 0.000 0.000 0.194 33 E C 2.463 178.994 176.600 -0.115 0.000 0.994 33 E CA 1.376 57.715 56.400 -0.102 0.000 0.801 33 E CB -0.825 28.825 29.700 -0.083 0.000 0.743 33 E HN 0.594 nan 8.360 nan 0.000 0.453 34 V N -1.395 118.439 119.914 -0.134 0.000 2.453 34 V HA -0.121 3.999 4.120 0.000 0.000 0.247 34 V C 2.342 178.336 176.094 -0.167 0.000 1.048 34 V CA 1.158 63.386 62.300 -0.120 0.000 1.049 34 V CB -0.746 31.026 31.823 -0.086 0.000 0.672 34 V HN -0.001 nan 8.190 nan 0.000 0.457 35 V N 0.491 120.237 119.914 -0.280 0.000 2.427 35 V HA -0.158 3.962 4.120 0.000 0.000 0.248 35 V C 2.727 178.726 176.094 -0.160 0.000 1.051 35 V CA 2.306 64.443 62.300 -0.272 0.000 1.048 35 V CB -0.848 30.716 31.823 -0.433 0.000 0.666 35 V HN 0.550 nan 8.190 nan 0.000 0.456 36 K N -0.035 120.279 120.400 -0.142 0.000 2.486 36 K HA 0.112 4.432 4.320 0.000 0.000 0.194 36 K C 1.836 178.391 176.600 -0.075 0.000 1.033 36 K CA 0.965 57.196 56.287 -0.094 0.000 1.004 36 K CB 0.016 32.466 32.500 -0.084 0.000 0.798 36 K HN 0.493 nan 8.250 nan 0.000 0.495 37 A N 1.066 123.839 122.820 -0.078 0.000 2.085 37 A HA 0.076 4.396 4.320 0.000 0.000 0.208 37 A C 0.666 178.221 177.584 -0.048 0.000 1.191 37 A CA 0.153 52.155 52.037 -0.059 0.000 0.799 37 A CB 0.323 19.289 19.000 -0.057 0.000 0.877 37 A HN 0.150 nan 8.150 nan 0.000 0.473 38 N N 1.317 119.984 118.700 -0.055 0.000 2.757 38 N HA 0.240 4.980 4.740 0.000 0.000 0.296 38 N C -3.059 172.426 175.510 -0.041 0.000 1.874 38 N CA -0.951 52.075 53.050 -0.039 0.000 0.885 38 N CB 0.721 39.190 38.487 -0.030 0.000 1.242 38 N HN 0.154 nan 8.380 nan 0.000 0.488 39 P HA 0.040 nan 4.420 nan 0.000 0.265 39 P C 0.849 178.138 177.300 -0.018 0.000 1.193 39 P CA 0.615 63.695 63.100 -0.033 0.000 0.765 39 P CB 0.455 32.138 31.700 -0.028 0.000 0.823 40 G N 0.954 109.746 108.800 -0.013 0.000 2.338 40 G HA2 -0.247 3.713 3.960 0.000 0.000 0.296 40 G HA3 -0.247 3.713 3.960 0.000 0.000 0.296 40 G C -0.201 174.701 174.900 0.004 0.000 1.040 40 G CA 0.358 45.459 45.100 0.001 0.000 1.004 40 G HN 0.736 nan 8.290 nan 0.000 0.509 41 Q N -1.300 118.499 119.800 -0.002 0.000 2.687 41 Q HA 0.364 4.704 4.340 0.000 0.000 0.295 41 Q C -1.018 174.981 176.000 -0.000 0.000 0.920 41 Q CA -1.059 54.745 55.803 0.002 0.000 0.766 41 Q CB 0.747 29.488 28.738 0.005 0.000 1.467 41 Q HN 0.185 nan 8.270 nan 0.000 0.415 42 N N 0.789 119.494 118.700 0.009 0.000 2.520 42 N HA 0.361 5.101 4.740 0.000 0.000 0.273 42 N C -0.626 174.920 175.510 0.059 0.000 1.155 42 N CA 0.115 53.180 53.050 0.026 0.000 0.967 42 N CB 1.284 39.787 38.487 0.028 0.000 1.092 42 N HN 0.422 nan 8.380 nan 0.000 0.457 43 V N -0.966 118.999 119.914 0.085 0.000 3.102 43 V HA 0.827 4.947 4.120 0.000 0.000 0.312 43 V C -0.346 175.863 176.094 0.191 0.000 1.135 43 V CA -0.907 61.450 62.300 0.094 0.000 1.022 43 V CB 2.050 33.879 31.823 0.010 0.000 1.056 43 V HN 0.287 nan 8.190 nan 0.000 0.436 44 V N 3.646 123.669 119.914 0.182 0.000 2.891 44 V HA 0.843 4.963 4.120 0.000 0.000 0.304 44 V C -1.433 174.763 176.094 0.170 0.000 1.171 44 V CA -0.146 62.298 62.300 0.241 0.000 0.943 44 V CB 1.872 33.854 31.823 0.266 0.000 1.037 44 V HN 1.533 nan 8.190 nan 0.000 0.427 45 L N 3.079 124.424 121.223 0.202 0.000 2.582 45 L HA 0.851 5.191 4.340 0.000 0.000 0.257 45 L C -0.868 176.170 176.870 0.280 0.000 0.974 45 L CA -0.440 54.521 54.840 0.202 0.000 0.851 45 L CB 2.095 44.269 42.059 0.191 0.000 1.424 45 L HN 0.517 nan 8.230 nan 0.000 0.412 46 S N 0.803 116.665 115.700 0.270 0.000 2.532 46 S HA 0.697 5.167 4.470 0.000 0.000 0.256 46 S C 0.854 175.645 174.600 0.319 0.000 1.298 46 S CA 0.096 58.505 58.200 0.348 0.000 1.166 46 S CB 1.020 64.422 63.200 0.336 0.000 1.022 46 S HN 1.030 nan 8.310 nan 0.000 0.480 47 A N 4.322 127.349 122.820 0.345 0.000 1.930 47 A HA 0.042 4.362 4.320 0.000 0.000 0.217 47 A C 1.612 179.401 177.584 0.342 0.000 1.175 47 A CA 1.175 53.441 52.037 0.382 0.000 0.627 47 A CB -0.790 18.462 19.000 0.421 0.000 0.815 47 A HN 0.867 nan 8.150 nan 0.000 0.443 48 F N 2.341 122.405 119.950 0.190 0.000 2.091 48 F HA -0.241 4.286 4.527 0.000 0.000 0.299 48 F C 2.665 178.543 175.800 0.129 0.000 1.103 48 F CA 2.151 60.235 58.000 0.139 0.000 1.228 48 F CB -0.506 38.572 39.000 0.129 0.000 0.984 48 F HN 0.305 nan 8.300 nan 0.000 0.477 49 S N -0.754 114.980 115.700 0.056 0.000 2.474 49 S HA -0.081 4.389 4.470 0.000 0.000 0.235 49 S C 1.718 176.283 174.600 -0.058 0.000 0.997 49 S CA 1.071 59.241 58.200 -0.049 0.000 0.949 49 S CB -1.000 62.282 63.200 0.136 0.000 0.766 49 S HN 0.186 nan 8.310 nan 0.000 0.517 50 V N 1.432 121.343 119.914 -0.006 0.000 3.406 50 V HA 0.165 4.285 4.120 0.000 0.000 0.263 50 V C 2.146 178.152 176.094 -0.148 0.000 1.172 50 V CA 0.561 62.861 62.300 0.001 0.000 1.140 50 V CB -0.705 31.211 31.823 0.155 0.000 0.784 50 V HN 0.474 nan 8.190 nan 0.000 0.467 51 L N 0.194 121.262 121.223 -0.258 0.000 2.072 51 L HA -0.045 4.295 4.340 0.000 0.000 0.205 51 L C -0.041 176.570 176.870 -0.432 0.000 1.079 51 L CA 1.566 56.212 54.840 -0.322 0.000 0.752 51 L CB -1.834 40.105 42.059 -0.199 0.000 0.906 51 L HN 0.348 nan 8.230 nan 0.000 0.436 52 P HA -0.095 nan 4.420 nan 0.000 0.215 52 P C -1.373 175.497 177.300 -0.716 0.000 1.153 52 P CA 1.482 64.020 63.100 -0.936 0.000 0.853 52 P CB -0.833 30.617 31.700 -0.416 0.000 0.788 53 P HA -0.037 nan 4.420 nan 0.000 0.222 53 P C 1.351 178.430 177.300 -0.368 0.000 1.153 53 P CA 1.056 63.938 63.100 -0.363 0.000 0.798 53 P CB -0.339 31.259 31.700 -0.169 0.000 0.796 54 L N -1.610 119.424 121.223 -0.316 0.000 2.131 54 L HA 0.045 4.385 4.340 0.000 0.000 0.206 54 L C 2.489 179.222 176.870 -0.229 0.000 1.087 54 L CA 1.520 56.233 54.840 -0.212 0.000 0.767 54 L CB -1.313 40.673 42.059 -0.122 0.000 0.917 54 L HN 0.054 nan 8.230 nan 0.000 0.441 55 G N -0.923 107.672 108.800 -0.342 0.000 2.448 55 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 55 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 55 G C 1.483 176.179 174.900 -0.340 0.000 1.135 55 G CA 0.254 45.276 45.100 -0.131 0.000 0.784 55 G HN 0.362 nan 8.290 nan 0.000 0.543 56 Q N -0.789 118.430 119.800 -0.969 0.000 2.245 56 Q HA 0.096 4.436 4.340 0.000 0.000 0.201 56 Q C 1.982 177.627 176.000 -0.591 0.000 0.955 56 Q CA 0.429 55.343 55.803 -1.481 0.000 0.870 56 Q CB -0.025 27.756 28.738 -1.596 0.000 0.945 56 Q HN 0.330 nan 8.270 nan 0.000 0.461 57 L N -0.188 120.801 121.223 -0.391 0.000 2.416 57 L HA 0.230 4.570 4.340 0.000 0.000 0.216 57 L C 1.959 178.746 176.870 -0.139 0.000 1.098 57 L CA 1.115 55.815 54.840 -0.233 0.000 0.840 57 L CB -0.565 41.365 42.059 -0.215 0.000 0.981 57 L HN 0.230 nan 8.230 nan 0.000 0.462 58 A N -1.460 121.305 122.820 -0.090 0.000 2.206 58 A HA 0.019 4.339 4.320 0.000 0.000 0.211 58 A C 1.558 179.154 177.584 0.020 0.000 1.158 58 A CA 0.640 52.689 52.037 0.019 0.000 0.761 58 A CB -0.290 18.768 19.000 0.096 0.000 0.801 58 A HN 0.280 nan 8.150 nan 0.000 0.473 59 L N -1.761 119.445 121.223 -0.029 0.000 2.818 59 L HA 0.414 4.754 4.340 0.000 0.000 0.243 59 L C 1.667 178.488 176.870 -0.082 0.000 1.185 59 L CA 0.966 55.789 54.840 -0.029 0.000 0.988 59 L CB 0.325 42.429 42.059 0.076 0.000 1.292 59 L HN 0.332 nan 8.230 nan 0.000 0.519 60 A N -2.745 120.019 122.820 -0.093 0.000 1.937 60 A HA 0.305 4.625 4.320 0.000 0.000 0.198 60 A C 1.034 178.566 177.584 -0.088 0.000 1.635 60 A CA -0.005 51.971 52.037 -0.101 0.000 1.111 60 A CB 0.252 19.194 19.000 -0.097 0.000 1.165 60 A HN 0.137 nan 8.150 nan 0.000 0.460 61 S N 0.937 116.596 115.700 -0.069 0.000 2.505 61 S HA 0.475 4.945 4.470 0.000 0.000 0.276 61 S C 0.047 174.641 174.600 -0.010 0.000 1.274 61 S CA 0.024 58.200 58.200 -0.039 0.000 1.053 61 S CB 0.911 64.093 63.200 -0.030 0.000 0.919 61 S HN 0.792 nan 8.310 nan 0.000 0.490 62 V N 1.029 120.937 119.914 -0.010 0.000 3.019 62 V HA 1.051 5.171 4.120 0.000 0.000 0.317 62 V C 0.771 176.899 176.094 0.057 0.000 1.094 62 V CA -0.035 62.265 62.300 0.000 0.000 1.000 62 V CB 0.525 32.320 31.823 -0.046 0.000 1.060 62 V HN 1.122 nan 8.190 nan 0.000 0.443 63 G N 1.376 110.235 108.800 0.100 0.000 2.528 63 G HA2 -0.240 3.720 3.960 0.000 0.000 0.262 63 G HA3 -0.240 3.720 3.960 0.000 0.000 0.262 63 G C 0.451 175.409 174.900 0.097 0.000 1.200 63 G CA 0.647 45.803 45.100 0.093 0.000 0.951 63 G HN 0.968 nan 8.290 nan 0.000 0.566 64 E N 0.143 120.368 120.200 0.042 0.000 2.333 64 E HA -0.045 4.305 4.350 0.000 0.000 0.198 64 E C 2.648 179.252 176.600 0.007 0.000 1.007 64 E CA 1.122 57.531 56.400 0.014 0.000 0.845 64 E CB -0.095 29.610 29.700 0.009 0.000 0.766 64 E HN 0.376 nan 8.360 nan 0.000 0.507 65 S N 0.157 115.873 115.700 0.026 0.000 2.357 65 S HA -0.196 4.274 4.470 0.000 0.000 0.221 65 S C 2.076 176.697 174.600 0.036 0.000 1.031 65 S CA 1.125 59.335 58.200 0.017 0.000 0.982 65 S CB -0.239 62.964 63.200 0.005 0.000 0.853 65 S HN 0.527 nan 8.310 nan 0.000 0.458 66 H N 0.586 119.646 119.070 -0.016 0.000 2.352 66 H HA -0.090 4.466 4.556 0.000 0.000 0.299 66 H C 1.248 176.584 175.328 0.012 0.000 1.097 66 H CA 1.857 57.900 56.048 -0.007 0.000 1.311 66 H CB -0.584 29.172 29.762 -0.010 0.000 1.377 66 H HN 0.430 nan 8.280 nan 0.000 0.504 67 D N 0.389 120.519 120.400 -0.450 0.000 2.264 67 D HA -0.118 4.522 4.640 0.000 0.000 0.208 67 D C 1.979 178.179 176.300 -0.167 0.000 0.966 67 D CA 0.660 54.409 54.000 -0.418 0.000 0.864 67 D CB -0.008 40.640 40.800 -0.253 0.000 0.933 67 D HN 0.658 nan 8.370 nan 0.000 0.499 68 E N 0.461 120.611 120.200 -0.083 0.000 2.060 68 E HA -0.041 4.309 4.350 0.000 0.000 0.189 68 E C 2.350 178.962 176.600 0.020 0.000 0.974 68 E CA 0.072 56.463 56.400 -0.016 0.000 0.808 68 E CB 0.156 29.860 29.700 0.007 0.000 0.768 68 E HN 0.135 nan 8.360 nan 0.000 0.453 69 L N 0.495 121.730 121.223 0.020 0.000 1.994 69 L HA -0.203 4.137 4.340 0.000 0.000 0.208 69 L C 2.478 179.393 176.870 0.075 0.000 1.071 69 L CA 0.633 55.511 54.840 0.064 0.000 0.745 69 L CB -0.303 41.784 42.059 0.047 0.000 0.892 69 L HN 0.233 nan 8.230 nan 0.000 0.431 70 L N -0.239 120.999 121.223 0.024 0.000 2.191 70 L HA -0.191 4.149 4.340 0.000 0.000 0.212 70 L C 2.636 179.529 176.870 0.038 0.000 1.103 70 L CA 1.441 56.301 54.840 0.033 0.000 0.769 70 L CB -0.679 41.363 42.059 -0.030 0.000 0.908 70 L HN 0.180 nan 8.230 nan 0.000 0.438 71 R N -0.004 120.508 120.500 0.021 0.000 2.061 71 R HA -0.074 4.266 4.340 0.000 0.000 0.230 71 R C 2.204 178.563 176.300 0.098 0.000 1.140 71 R CA 1.819 57.943 56.100 0.040 0.000 0.940 71 R CB -0.849 29.465 30.300 0.022 0.000 0.839 71 R HN 0.257 nan 8.270 nan 0.000 0.429 72 A N 0.462 123.366 122.820 0.141 0.000 1.933 72 A HA -0.050 4.270 4.320 0.000 0.000 0.218 72 A C 2.208 180.025 177.584 0.387 0.000 1.175 72 A CA 1.406 53.599 52.037 0.260 0.000 0.628 72 A CB -0.590 18.592 19.000 0.304 0.000 0.814 72 A HN 0.383 nan 8.150 nan 0.000 0.444 73 L N -1.419 119.946 121.223 0.237 0.000 2.552 73 L HA 0.109 4.449 4.340 0.000 0.000 0.227 73 L C 1.466 178.410 176.870 0.124 0.000 1.146 73 L CA 0.391 55.306 54.840 0.124 0.000 0.858 73 L CB -0.405 41.710 42.059 0.094 0.000 0.969 73 L HN 0.568 nan 8.230 nan 0.000 0.451 74 A N 0.404 123.305 122.820 0.135 0.000 2.800 74 A HA -0.190 4.130 4.320 0.000 0.000 0.292 74 A C -0.103 177.520 177.584 0.064 0.000 1.474 74 A CA 0.611 52.707 52.037 0.098 0.000 0.744 74 A CB -2.214 16.853 19.000 0.111 0.000 1.044 74 A HN 0.328 nan 8.150 nan 0.000 0.489 75 L N -1.769 119.491 121.223 0.062 0.000 2.354 75 L HA 0.523 4.863 4.340 0.000 0.000 0.269 75 L C -1.323 175.575 176.870 0.046 0.000 1.005 75 L CA -2.318 52.552 54.840 0.049 0.000 0.819 75 L CB 1.794 43.894 42.059 0.068 0.000 1.311 75 L HN 0.079 nan 8.230 nan 0.000 0.423 76 P HA -0.012 nan 4.420 nan 0.000 0.215 76 P C -0.913 176.425 177.300 0.063 0.000 1.157 76 P CA 0.893 64.017 63.100 0.040 0.000 0.856 76 P CB 0.222 31.941 31.700 0.032 0.000 0.786 77 N N -2.578 116.175 118.700 0.087 0.000 3.116 77 N HA 0.084 4.824 4.740 0.000 0.000 0.244 77 N C -0.973 174.620 175.510 0.139 0.000 1.485 77 N CA -0.760 52.374 53.050 0.141 0.000 0.884 77 N CB -0.345 38.204 38.487 0.103 0.000 1.415 77 N HN -0.218 nan 8.380 nan 0.000 0.524 78 D N -1.596 118.891 120.400 0.145 0.000 2.352 78 D HA 0.014 4.654 4.640 0.000 0.000 0.236 78 D C -0.175 176.170 176.300 0.076 0.000 1.148 78 D CA -0.135 53.933 54.000 0.114 0.000 0.844 78 D CB -0.116 40.733 40.800 0.082 0.000 0.933 78 D HN 0.503 nan 8.370 nan 0.000 0.507 79 N N 1.001 119.737 118.700 0.061 0.000 2.258 79 N HA -0.124 4.616 4.740 0.000 0.000 0.183 79 N C 1.988 177.519 175.510 0.034 0.000 1.029 79 N CA 1.606 54.681 53.050 0.040 0.000 0.857 79 N CB 0.427 38.932 38.487 0.032 0.000 1.008 79 N HN 0.167 nan 8.380 nan 0.000 0.433 80 V N -1.244 118.688 119.914 0.030 0.000 3.041 80 V HA 0.063 4.183 4.120 0.000 0.000 0.260 80 V C 2.089 178.177 176.094 -0.010 0.000 1.105 80 V CA 1.295 63.597 62.300 0.004 0.000 1.125 80 V CB -0.988 30.832 31.823 -0.004 0.000 0.730 80 V HN 0.098 nan 8.190 nan 0.000 0.479 81 T N 0.718 115.301 114.554 0.048 0.000 2.788 81 T HA -0.142 4.208 4.350 0.000 0.000 0.268 81 T C 1.860 176.655 174.700 0.158 0.000 1.044 81 T CA 2.234 64.398 62.100 0.107 0.000 1.139 81 T CB -0.243 68.771 68.868 0.244 0.000 0.867 81 T HN 0.558 nan 8.240 nan 0.000 0.454 82 K N 0.892 121.365 120.400 0.122 0.000 2.057 82 K HA -0.051 4.269 4.320 0.000 0.000 0.206 82 K C 2.093 178.674 176.600 -0.031 0.000 1.050 82 K CA 1.278 57.597 56.287 0.053 0.000 0.935 82 K CB -0.016 32.506 32.500 0.037 0.000 0.715 82 K HN 0.278 nan 8.250 nan 0.000 0.439 83 D N 0.297 120.675 120.400 -0.036 0.000 2.183 83 D HA -0.104 4.536 4.640 0.000 0.000 0.203 83 D C 1.898 178.141 176.300 -0.096 0.000 0.969 83 D CA 0.897 54.864 54.000 -0.056 0.000 0.842 83 D CB 0.008 40.784 40.800 -0.040 0.000 0.957 83 D HN -0.040 nan 8.370 nan 0.000 0.484 84 V N 0.619 120.429 119.914 -0.173 0.000 2.358 84 V HA -0.196 3.924 4.120 0.000 0.000 0.246 84 V C 1.944 177.817 176.094 -0.369 0.000 1.047 84 V CA 1.310 63.419 62.300 -0.319 0.000 1.035 84 V CB -0.409 31.110 31.823 -0.507 0.000 0.658 84 V HN 0.048 nan 8.190 nan 0.000 0.452 85 F N 0.153 120.084 119.950 -0.031 0.000 2.569 85 F HA 0.266 4.793 4.527 0.000 0.000 0.295 85 F C 2.241 177.952 175.800 -0.149 0.000 1.115 85 F CA 0.572 58.534 58.000 -0.065 0.000 1.450 85 F CB -0.821 38.167 39.000 -0.020 0.000 1.107 85 F HN 0.071 nan 8.300 nan 0.000 0.563 86 A N -0.643 122.152 122.820 -0.042 0.000 2.067 86 A HA -0.105 4.215 4.320 0.000 0.000 0.217 86 A C 1.735 179.303 177.584 -0.027 0.000 1.156 86 A CA 1.669 53.660 52.037 -0.078 0.000 0.683 86 A CB -0.565 18.379 19.000 -0.093 0.000 0.808 86 A HN 0.238 nan 8.150 nan 0.000 0.455 87 D N -0.809 119.579 120.400 -0.019 0.000 2.149 87 D HA -0.035 4.606 4.640 0.000 0.000 0.206 87 D C 1.694 178.015 176.300 0.034 0.000 0.967 87 D CA 0.613 54.611 54.000 -0.004 0.000 0.848 87 D CB -0.101 40.684 40.800 -0.024 0.000 0.998 87 D HN 0.227 nan 8.370 nan 0.000 0.474 88 L N 0.659 121.918 121.223 0.060 0.000 2.275 88 L HA 0.024 4.364 4.340 0.000 0.000 0.215 88 L C 1.269 178.219 176.870 0.133 0.000 1.119 88 L CA 1.324 56.244 54.840 0.133 0.000 0.790 88 L CB -0.376 41.807 42.059 0.207 0.000 0.919 88 L HN 0.048 nan 8.230 nan 0.000 0.443 89 N N -0.205 118.552 118.700 0.094 0.000 2.383 89 N HA 0.034 4.774 4.740 0.000 0.000 0.192 89 N C -0.128 175.412 175.510 0.051 0.000 1.141 89 N CA 0.041 53.135 53.050 0.073 0.000 0.851 89 N CB 0.247 38.754 38.487 0.033 0.000 0.976 89 N HN 0.224 nan 8.380 nan 0.000 0.465 90 R N -0.037 120.492 120.500 0.049 0.000 2.881 90 R HA 0.303 4.643 4.340 0.000 0.000 0.331 90 R C -0.059 176.268 176.300 0.046 0.000 1.207 90 R CA -0.263 55.859 56.100 0.037 0.000 1.265 90 R CB 0.430 30.743 30.300 0.020 0.000 1.351 90 R HN 0.049 nan 8.270 nan 0.000 0.613 91 G N -0.524 108.313 108.800 0.062 0.000 3.853 91 G HA2 0.008 3.968 3.960 0.000 0.000 0.236 91 G HA3 0.008 3.968 3.960 0.000 0.000 0.236 91 G C -0.663 174.293 174.900 0.092 0.000 3.905 91 G CA -0.303 44.837 45.100 0.067 0.000 0.533 91 G HN 0.099 nan 8.290 nan 0.000 0.246 92 V N 0.905 120.874 119.914 0.091 0.000 3.111 92 V HA 0.371 4.491 4.120 0.000 0.000 0.343 92 V C 1.524 177.677 176.094 0.098 0.000 1.417 92 V CA 0.224 62.592 62.300 0.113 0.000 1.142 92 V CB 0.396 32.291 31.823 0.121 0.000 1.114 92 V HN 0.510 nan 8.190 nan 0.000 0.520 93 R N -0.168 120.378 120.500 0.077 0.000 1.855 93 R HA 0.489 4.829 4.340 0.000 0.000 0.168 93 R C 1.513 177.850 176.300 0.062 0.000 1.791 93 R CA 1.239 57.377 56.100 0.064 0.000 1.428 93 R CB 0.247 30.576 30.300 0.047 0.000 1.037 93 R HN 0.386 nan 8.270 nan 0.000 0.483 94 A N -0.037 122.812 122.820 0.048 0.000 1.949 94 A HA 0.427 4.747 4.320 0.000 0.000 0.200 94 A C 0.567 178.172 177.584 0.034 0.000 2.254 94 A CA 0.576 52.637 52.037 0.039 0.000 1.206 94 A CB -0.222 18.792 19.000 0.024 0.000 1.110 94 A HN 0.305 nan 8.150 nan 0.000 0.628 95 V N -0.214 119.716 119.914 0.026 0.000 3.724 95 V HA -0.182 3.938 4.120 0.000 0.000 0.531 95 V C -0.430 175.672 176.094 0.014 0.000 0.682 95 V CA 0.970 63.284 62.300 0.023 0.000 2.091 95 V CB -0.423 31.419 31.823 0.030 0.000 2.495 95 V HN 1.174 nan 8.190 nan 0.000 0.517 96 K N 1.874 122.285 120.400 0.019 0.000 2.270 96 K HA 0.595 4.915 4.320 0.000 0.000 0.276 96 K C 1.062 177.674 176.600 0.020 0.000 1.023 96 K CA 0.181 56.479 56.287 0.018 0.000 0.955 96 K CB 1.112 33.628 32.500 0.028 0.000 0.975 96 K HN 2.365 nan 8.250 nan 0.000 0.471 97 G N 1.047 109.851 108.800 0.007 0.000 2.729 97 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 97 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 97 G C 0.062 174.878 174.900 -0.141 0.000 1.252 97 G CA 0.152 45.254 45.100 0.003 0.000 0.751 97 G HN 1.099 nan 8.290 nan 0.000 0.527 98 V N -1.901 117.917 119.914 -0.159 0.000 3.126 98 V HA 0.859 4.979 4.120 0.000 0.000 0.314 98 V C -0.948 175.025 176.094 -0.202 0.000 1.138 98 V CA -0.249 61.872 62.300 -0.300 0.000 1.034 98 V CB 2.177 33.884 31.823 -0.192 0.000 1.075 98 V HN 0.310 nan 8.190 nan 0.000 0.442 99 D N 1.800 122.010 120.400 -0.317 0.000 2.460 99 D HA 0.398 5.038 4.640 0.000 0.000 0.268 99 D C -0.816 175.438 176.300 -0.077 0.000 1.153 99 D CA -0.068 53.844 54.000 -0.146 0.000 0.929 99 D CB 0.566 41.300 40.800 -0.111 0.000 1.015 99 D HN 0.736 nan 8.370 nan 0.000 0.502 100 L N 3.031 124.297 121.223 0.072 0.000 2.292 100 L HA 0.432 4.772 4.340 0.000 0.000 0.284 100 L C -0.256 176.721 176.870 0.179 0.000 1.065 100 L CA -0.558 54.399 54.840 0.196 0.000 0.806 100 L CB 0.715 42.935 42.059 0.269 0.000 1.175 100 L HN 0.067 nan 8.230 nan 0.000 0.431 101 K N 6.953 127.479 120.400 0.209 0.000 2.579 101 K HA 0.397 4.717 4.320 0.000 0.000 0.225 101 K C -0.983 175.708 176.600 0.153 0.000 0.992 101 K CA -0.167 56.223 56.287 0.172 0.000 1.018 101 K CB 1.669 34.286 32.500 0.195 0.000 1.249 101 K HN 0.633 nan 8.250 nan 0.000 0.489 102 M N 1.986 121.674 119.600 0.147 0.000 2.129 102 M HA 0.450 4.930 4.480 0.000 0.000 0.348 102 M C -0.357 176.008 176.300 0.108 0.000 1.116 102 M CA -0.449 54.940 55.300 0.148 0.000 1.022 102 M CB 1.693 34.409 32.600 0.193 0.000 1.599 102 M HN 0.583 nan 8.290 nan 0.000 0.449 103 A N 2.476 125.357 122.820 0.102 0.000 2.454 103 A HA 0.945 5.265 4.320 0.000 0.000 0.302 103 A C -0.925 176.797 177.584 0.229 0.000 1.079 103 A CA -0.587 51.524 52.037 0.122 0.000 0.731 103 A CB 1.730 20.686 19.000 -0.073 0.000 1.299 103 A HN 0.655 nan 8.150 nan 0.000 0.413 104 S N -0.020 115.905 115.700 0.375 0.000 2.563 104 S HA 0.612 5.082 4.470 0.000 0.000 0.279 104 S C -0.998 173.746 174.600 0.240 0.000 1.155 104 S CA -0.543 57.828 58.200 0.285 0.000 0.928 104 S CB 1.659 64.928 63.200 0.115 0.000 1.107 104 S HN 0.898 nan 8.310 nan 0.000 0.462 105 K N 2.017 122.490 120.400 0.123 0.000 2.551 105 K HA 0.662 4.982 4.320 0.000 0.000 0.269 105 K C -1.970 174.560 176.600 -0.117 0.000 0.949 105 K CA -0.497 55.675 56.287 -0.192 0.000 0.849 105 K CB 1.179 33.245 32.500 -0.724 0.000 1.411 105 K HN 0.598 nan 8.250 nan 0.000 0.432 106 I N 3.726 124.131 120.570 -0.275 0.000 2.377 106 I HA 0.338 4.508 4.170 0.000 0.000 0.293 106 I C -1.028 174.902 176.117 -0.312 0.000 0.987 106 I CA -0.856 60.354 61.300 -0.151 0.000 1.185 106 I CB 1.091 39.011 38.000 -0.134 0.000 1.341 106 I HN 0.540 nan 8.210 nan 0.000 0.455 107 Y N 5.587 125.886 120.300 -0.002 0.000 2.345 107 Y HA 0.432 4.982 4.550 0.000 0.000 0.331 107 Y C -0.004 175.980 175.900 0.141 0.000 0.959 107 Y CA -0.974 57.118 58.100 -0.012 0.000 1.204 107 Y CB 1.674 40.117 38.460 -0.029 0.000 1.135 107 Y HN 0.279 nan 8.280 nan 0.000 0.477 108 V N 0.564 120.552 119.914 0.123 0.000 2.435 108 V HA 0.876 4.996 4.120 0.000 0.000 0.290 108 V C 0.477 176.652 176.094 0.134 0.000 1.030 108 V CA -1.501 60.917 62.300 0.195 0.000 0.881 108 V CB 0.994 32.857 31.823 0.067 0.000 0.983 108 V HN 0.877 nan 8.190 nan 0.000 0.445 109 A N 3.337 126.361 122.820 0.339 0.000 2.598 109 A HA 0.082 4.402 4.320 0.000 0.000 0.239 109 A C 1.405 179.025 177.584 0.060 0.000 1.032 109 A CA 0.592 52.780 52.037 0.252 0.000 0.760 109 A CB -0.336 18.877 19.000 0.354 0.000 0.946 109 A HN 1.062 nan 8.150 nan 0.000 0.512 110 K N 2.219 122.612 120.400 -0.011 0.000 2.189 110 K HA -0.194 4.126 4.320 0.000 0.000 0.207 110 K C 1.470 178.072 176.600 0.004 0.000 1.046 110 K CA 1.577 57.851 56.287 -0.021 0.000 0.928 110 K CB -0.166 32.315 32.500 -0.031 0.000 0.720 110 K HN 0.845 nan 8.250 nan 0.000 0.458 111 G N 0.826 109.642 108.800 0.028 0.000 3.471 111 G HA2 0.226 4.186 3.960 0.000 0.000 0.254 111 G HA3 0.226 4.186 3.960 0.000 0.000 0.254 111 G C -0.434 174.482 174.900 0.027 0.000 1.199 111 G CA -0.158 44.958 45.100 0.026 0.000 1.683 111 G HN 0.017 nan 8.290 nan 0.000 0.625 112 L N -0.131 121.104 121.223 0.020 0.000 2.431 112 L HA 0.413 4.753 4.340 0.000 0.000 0.266 112 L C -1.115 175.758 176.870 0.005 0.000 0.978 112 L CA -1.037 53.814 54.840 0.017 0.000 0.822 112 L CB 2.727 44.803 42.059 0.029 0.000 1.310 112 L HN 0.134 nan 8.230 nan 0.000 0.409 113 E N 4.123 124.326 120.200 0.005 0.000 2.035 113 E HA 0.465 4.815 4.350 0.000 0.000 0.271 113 E C -0.768 175.833 176.600 0.003 0.000 0.953 113 E CA -0.253 56.148 56.400 0.002 0.000 0.777 113 E CB 0.985 30.687 29.700 0.003 0.000 1.104 113 E HN 0.325 nan 8.360 nan 0.000 0.408 114 L N 1.535 122.758 121.223 0.000 0.000 2.454 114 L HA 0.350 4.690 4.340 0.000 0.000 0.256 114 L C 0.654 177.538 176.870 0.024 0.000 1.136 114 L CA -1.131 53.712 54.840 0.005 0.000 0.804 114 L CB 0.524 42.579 42.059 -0.007 0.000 1.181 114 L HN 0.504 nan 8.230 nan 0.000 0.469 115 N N 1.215 119.944 118.700 0.048 0.000 2.416 115 N HA -0.042 4.698 4.740 0.000 0.000 0.265 115 N C 0.430 176.001 175.510 0.102 0.000 1.195 115 N CA 0.051 53.164 53.050 0.106 0.000 0.943 115 N CB 0.659 39.249 38.487 0.172 0.000 1.115 115 N HN 0.453 nan 8.380 nan 0.000 0.481 116 D N 2.274 122.713 120.400 0.066 0.000 2.117 116 D HA -0.181 4.459 4.640 0.000 0.000 0.197 116 D C 0.695 176.983 176.300 -0.020 0.000 0.987 116 D CA 1.061 55.070 54.000 0.016 0.000 0.829 116 D CB 0.129 40.930 40.800 0.001 0.000 0.961 116 D HN 0.588 nan 8.370 nan 0.000 0.460 117 D N -0.285 120.097 120.400 -0.030 0.000 2.178 117 D HA -0.094 4.546 4.640 0.000 0.000 0.202 117 D C 1.223 177.211 176.300 -0.520 0.000 0.974 117 D CA 0.467 54.301 54.000 -0.277 0.000 0.841 117 D CB -0.100 40.488 40.800 -0.354 0.000 0.953 117 D HN 0.135 nan 8.370 nan 0.000 0.478 118 F N -0.405 119.543 119.950 -0.003 0.000 2.693 118 F HA 0.366 4.893 4.527 -0.000 0.000 0.303 118 F C 1.830 177.637 175.800 0.011 0.000 1.097 118 F CA -0.097 57.909 58.000 0.011 0.000 1.330 118 F CB 0.084 39.093 39.000 0.014 0.000 1.067 118 F HN -0.086 nan 8.300 nan 0.000 0.565 119 A N -0.369 122.485 122.820 0.057 0.000 2.337 119 A HA 0.603 4.923 4.320 0.000 0.000 0.227 119 A C 1.816 179.392 177.584 -0.012 0.000 1.259 119 A CA 0.860 52.907 52.037 0.017 0.000 0.870 119 A CB -0.582 18.407 19.000 -0.018 0.000 0.927 119 A HN 0.248 nan 8.150 nan 0.000 0.497 120 A N -1.598 121.199 122.820 -0.037 0.000 2.026 120 A HA 0.313 4.633 4.320 0.000 0.000 0.198 120 A C 1.571 179.129 177.584 -0.044 0.000 1.390 120 A CA 0.906 52.903 52.037 -0.067 0.000 0.915 120 A CB -0.198 18.722 19.000 -0.133 0.000 0.974 120 A HN 0.501 nan 8.150 nan 0.000 0.477 121 V N 0.246 120.142 119.914 -0.030 0.000 3.573 121 V HA 0.004 4.124 4.120 0.000 0.000 0.270 121 V C 1.909 178.111 176.094 0.179 0.000 1.221 121 V CA 1.947 64.273 62.300 0.043 0.000 1.163 121 V CB -0.005 31.901 31.823 0.139 0.000 0.847 121 V HN 0.496 nan 8.190 nan 0.000 0.468 122 S N 0.416 116.238 115.700 0.203 0.000 2.475 122 S HA 0.038 4.508 4.470 0.000 0.000 0.224 122 S C 1.863 176.575 174.600 0.187 0.000 1.042 122 S CA 0.726 59.116 58.200 0.317 0.000 0.935 122 S CB 0.095 63.382 63.200 0.145 0.000 0.801 122 S HN 0.828 nan 8.310 nan 0.000 0.509 123 R N 0.521 121.067 120.500 0.076 0.000 2.280 123 R HA 0.259 4.599 4.340 0.000 0.000 0.195 123 R C 0.096 176.407 176.300 0.019 0.000 0.935 123 R CA 0.894 57.018 56.100 0.041 0.000 1.033 123 R CB 0.048 30.353 30.300 0.008 0.000 0.964 123 R HN 0.038 nan 8.270 nan 0.000 0.489 124 D N 0.042 120.439 120.400 -0.005 0.000 2.538 124 D HA 0.184 4.824 4.640 0.000 0.000 0.231 124 D C 0.278 176.526 176.300 -0.086 0.000 1.229 124 D CA 0.120 54.098 54.000 -0.037 0.000 0.828 124 D CB 1.678 42.451 40.800 -0.046 0.000 1.035 124 D HN 0.112 nan 8.370 nan 0.000 0.495 125 V N -1.015 118.809 119.914 -0.150 0.000 3.071 125 V HA 0.097 4.217 4.120 0.000 0.000 0.244 125 V C 0.784 176.561 176.094 -0.528 0.000 1.644 125 V CA 0.029 62.108 62.300 -0.368 0.000 1.090 125 V CB 0.398 31.891 31.823 -0.550 0.000 0.981 125 V HN -0.000 nan 8.190 nan 0.000 0.422 126 F N 0.687 120.653 119.950 0.027 0.000 2.724 126 F HA 0.550 5.077 4.527 0.000 0.000 0.306 126 F C 1.990 177.793 175.800 0.004 0.000 1.100 126 F CA 0.862 58.856 58.000 -0.010 0.000 1.255 126 F CB 1.023 39.983 39.000 -0.066 0.000 1.072 126 F HN 0.233 nan 8.300 nan 0.000 0.589 127 G N 0.515 109.393 108.800 0.130 0.000 2.435 127 G HA2 -0.379 3.581 3.960 0.000 0.000 0.245 127 G HA3 -0.379 3.581 3.960 0.000 0.000 0.245 127 G C 0.739 175.704 174.900 0.108 0.000 1.073 127 G CA 0.498 45.661 45.100 0.104 0.000 0.638 127 G HN 0.523 nan 8.290 nan 0.000 0.521 128 S N 0.153 115.924 115.700 0.119 0.000 2.617 128 S HA 0.619 5.089 4.470 0.000 0.000 0.259 128 S C 0.017 174.602 174.600 -0.026 0.000 1.301 128 S CA 0.494 58.721 58.200 0.045 0.000 0.984 128 S CB 2.163 65.363 63.200 -0.000 0.000 0.954 128 S HN 0.769 nan 8.310 nan 0.000 0.572 129 E N -0.452 119.661 120.200 -0.145 0.000 2.312 129 E HA 0.484 4.834 4.350 0.000 0.000 0.267 129 E C -1.655 174.777 176.600 -0.280 0.000 0.894 129 E CA -0.970 55.324 56.400 -0.176 0.000 0.773 129 E CB 2.165 31.753 29.700 -0.187 0.000 1.241 129 E HN 0.561 nan 8.360 nan 0.000 0.432 130 V N 3.190 122.969 119.914 -0.225 0.000 2.364 130 V HA 0.289 4.409 4.120 0.000 0.000 0.272 130 V C 0.027 175.941 176.094 -0.301 0.000 1.036 130 V CA -0.515 61.628 62.300 -0.261 0.000 0.880 130 V CB 1.004 32.736 31.823 -0.152 0.000 0.991 130 V HN 0.588 nan 8.190 nan 0.000 0.460 131 Q N 3.772 123.291 119.800 -0.468 0.000 2.312 131 Q HA 0.447 4.787 4.340 0.000 0.000 0.263 131 Q C -0.747 175.082 176.000 -0.285 0.000 0.995 131 Q CA -0.687 54.861 55.803 -0.425 0.000 0.853 131 Q CB 1.553 29.917 28.738 -0.625 0.000 1.300 131 Q HN 0.826 nan 8.270 nan 0.000 0.448 132 N N 1.320 119.919 118.700 -0.169 0.000 2.479 132 N HA 0.504 5.244 4.740 0.000 0.000 0.285 132 N C -1.436 173.998 175.510 -0.126 0.000 1.075 132 N CA -0.298 52.680 53.050 -0.120 0.000 0.967 132 N CB 2.003 40.442 38.487 -0.081 0.000 1.137 132 N HN 0.297 nan 8.380 nan 0.000 0.472 133 V N 1.039 120.823 119.914 -0.216 0.000 3.012 133 V HA 0.248 4.368 4.120 0.000 0.000 0.307 133 V C -1.355 174.542 176.094 -0.328 0.000 1.166 133 V CA -0.877 61.271 62.300 -0.254 0.000 0.974 133 V CB 2.316 33.976 31.823 -0.272 0.000 1.040 133 V HN 0.621 nan 8.190 nan 0.000 0.428 134 D N 3.910 124.199 120.400 -0.185 0.000 2.398 134 D HA 0.154 4.794 4.640 0.000 0.000 0.250 134 D C 0.704 176.967 176.300 -0.062 0.000 1.287 134 D CA 0.269 54.214 54.000 -0.092 0.000 0.992 134 D CB 0.193 40.970 40.800 -0.038 0.000 1.071 134 D HN 0.456 nan 8.370 nan 0.000 0.514 135 F N 1.890 121.848 119.950 0.014 0.000 2.293 135 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 135 F C 2.324 178.126 175.800 0.002 0.000 1.086 135 F CA 0.387 58.391 58.000 0.007 0.000 1.375 135 F CB -0.353 38.656 39.000 0.014 0.000 1.045 135 F HN 0.277 nan 8.300 nan 0.000 0.516 136 V N -1.368 118.652 119.914 0.177 0.000 2.594 136 V HA -0.181 3.939 4.120 0.000 0.000 0.253 136 V C 1.015 177.153 176.094 0.073 0.000 1.069 136 V CA 1.153 63.514 62.300 0.101 0.000 1.082 136 V CB -0.739 31.123 31.823 0.066 0.000 0.680 136 V HN 0.055 nan 8.190 nan 0.000 0.469 137 K N 0.959 121.397 120.400 0.064 0.000 2.319 137 K HA 0.416 4.736 4.320 0.000 0.000 0.237 137 K C 1.170 177.798 176.600 0.047 0.000 1.113 137 K CA -0.026 56.283 56.287 0.038 0.000 1.072 137 K CB 0.914 33.422 32.500 0.014 0.000 1.734 137 K HN 0.264 nan 8.250 nan 0.000 0.429 138 S N 0.317 116.053 115.700 0.059 0.000 2.369 138 S HA -0.155 4.315 4.470 0.000 0.000 0.225 138 S C 1.894 176.514 174.600 0.035 0.000 1.043 138 S CA 1.612 59.850 58.200 0.063 0.000 1.074 138 S CB -0.028 63.200 63.200 0.047 0.000 0.962 138 S HN 0.345 nan 8.310 nan 0.000 0.433 139 V N 1.659 121.585 119.914 0.019 0.000 2.759 139 V HA -0.085 4.035 4.120 0.000 0.000 0.256 139 V C 2.380 178.474 176.094 -0.001 0.000 1.080 139 V CA 1.528 63.832 62.300 0.007 0.000 1.101 139 V CB -0.543 31.283 31.823 0.004 0.000 0.698 139 V HN 0.509 nan 8.190 nan 0.000 0.477 140 E N 0.456 120.655 120.200 -0.001 0.000 2.140 140 E HA -0.055 4.295 4.350 0.000 0.000 0.191 140 E C 2.179 178.761 176.600 -0.030 0.000 0.973 140 E CA 1.052 57.445 56.400 -0.012 0.000 0.829 140 E CB 0.115 29.809 29.700 -0.010 0.000 0.781 140 E HN 0.525 nan 8.360 nan 0.000 0.466 141 A N 1.129 123.930 122.820 -0.032 0.000 1.935 141 A HA 0.161 4.481 4.320 0.000 0.000 0.214 141 A C 2.301 179.835 177.584 -0.084 0.000 1.178 141 A CA 1.224 53.211 52.037 -0.084 0.000 0.640 141 A CB -0.354 18.602 19.000 -0.074 0.000 0.825 141 A HN 0.324 nan 8.150 nan 0.000 0.447 142 A N -0.388 122.417 122.820 -0.025 0.000 1.929 142 A HA 0.204 4.524 4.320 0.000 0.000 0.216 142 A C 2.305 179.864 177.584 -0.041 0.000 1.176 142 A CA 1.696 53.717 52.037 -0.026 0.000 0.628 142 A CB -1.129 17.873 19.000 0.004 0.000 0.816 142 A HN 0.633 nan 8.150 nan 0.000 0.444 143 G N -0.589 108.194 108.800 -0.030 0.000 2.403 143 G HA2 0.096 4.056 3.960 0.000 0.000 0.216 143 G HA3 0.096 4.056 3.960 0.000 0.000 0.216 143 G C 1.664 176.553 174.900 -0.019 0.000 1.154 143 G CA 1.128 46.215 45.100 -0.021 0.000 0.784 143 G HN 0.732 nan 8.290 nan 0.000 0.538 144 A N 0.460 123.260 122.820 -0.033 0.000 2.015 144 A HA 0.131 4.452 4.320 0.000 0.000 0.219 144 A C 2.331 179.909 177.584 -0.011 0.000 1.163 144 A CA 0.964 52.994 52.037 -0.011 0.000 0.646 144 A CB -0.240 18.743 19.000 -0.028 0.000 0.806 144 A HN 0.393 nan 8.150 nan 0.000 0.448 145 I N -0.313 120.176 120.570 -0.135 0.000 2.277 145 I HA -0.165 4.005 4.170 0.000 0.000 0.243 145 I C 1.833 177.957 176.117 0.013 0.000 1.094 145 I CA 0.816 61.980 61.300 -0.227 0.000 1.393 145 I CB -0.383 37.360 38.000 -0.429 0.000 1.078 145 I HN 0.245 nan 8.210 nan 0.000 0.417 146 N N 0.981 119.678 118.700 -0.005 0.000 2.289 146 N HA -0.168 4.572 4.740 0.000 0.000 0.184 146 N C 1.765 177.292 175.510 0.029 0.000 1.016 146 N CA 0.985 54.043 53.050 0.014 0.000 0.872 146 N CB -0.228 38.254 38.487 -0.009 0.000 0.973 146 N HN 0.221 nan 8.380 nan 0.000 0.433 147 K N -0.167 120.264 120.400 0.051 0.000 2.062 147 K HA -0.088 4.232 4.320 0.000 0.000 0.205 147 K C 1.828 178.490 176.600 0.102 0.000 1.051 147 K CA 0.463 56.784 56.287 0.057 0.000 0.941 147 K CB -0.379 32.157 32.500 0.059 0.000 0.719 147 K HN 0.285 nan 8.250 nan 0.000 0.440 148 W N 1.252 122.568 121.300 0.027 0.000 2.402 148 W HA -0.139 4.521 4.660 -0.000 0.000 0.286 148 W C 1.570 178.119 176.519 0.051 0.000 1.221 148 W CA 0.775 58.157 57.345 0.062 0.000 1.257 148 W CB -0.050 29.499 29.460 0.149 0.000 1.120 148 W HN -0.244 nan 8.180 nan 0.000 0.551 149 V N 0.302 120.234 119.914 0.030 0.000 2.453 149 V HA -0.229 3.891 4.120 0.000 0.000 0.247 149 V C 2.114 178.098 176.094 -0.184 0.000 1.048 149 V CA 2.236 64.460 62.300 -0.127 0.000 1.049 149 V CB -0.652 31.204 31.823 0.055 0.000 0.672 149 V HN 0.193 nan 8.190 nan 0.000 0.457 150 E N -0.146 119.983 120.200 -0.117 0.000 2.216 150 E HA -0.191 4.159 4.350 0.000 0.000 0.192 150 E C 1.525 178.029 176.600 -0.160 0.000 0.988 150 E CA 1.019 57.344 56.400 -0.125 0.000 0.834 150 E CB 0.118 29.770 29.700 -0.081 0.000 0.772 150 E HN 0.596 nan 8.360 nan 0.000 0.479 151 D N -0.098 120.191 120.400 -0.185 0.000 2.249 151 D HA -0.071 4.569 4.640 0.000 0.000 0.205 151 D C 1.678 177.817 176.300 -0.268 0.000 0.962 151 D CA 0.508 54.395 54.000 -0.187 0.000 0.860 151 D CB 0.078 40.799 40.800 -0.131 0.000 0.955 151 D HN 0.077 nan 8.370 nan 0.000 0.505 152 Q N -0.229 119.313 119.800 -0.429 0.000 2.331 152 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 152 Q C 1.291 177.127 176.000 -0.274 0.000 0.944 152 Q CA 0.949 56.478 55.803 -0.457 0.000 0.892 152 Q CB 0.222 28.458 28.738 -0.837 0.000 0.983 152 Q HN 0.398 nan 8.270 nan 0.000 0.482 153 T N -3.536 110.874 114.554 -0.241 0.000 3.129 153 T HA 0.198 4.548 4.350 0.000 0.000 0.267 153 T C 0.089 174.637 174.700 -0.253 0.000 1.018 153 T CA -0.244 61.736 62.100 -0.200 0.000 0.903 153 T CB -0.265 68.505 68.868 -0.163 0.000 1.067 153 T HN 0.327 nan 8.240 nan 0.000 0.549 154 N N 2.200 120.774 118.700 -0.211 0.000 2.735 154 N HA -0.228 4.512 4.740 0.000 0.000 0.248 154 N C -0.488 174.896 175.510 -0.210 0.000 1.083 154 N CA 0.259 53.192 53.050 -0.196 0.000 0.703 154 N CB -1.464 36.901 38.487 -0.203 0.000 1.005 154 N HN 0.524 nan 8.380 nan 0.000 0.550 155 N N -2.001 116.582 118.700 -0.195 0.000 2.800 155 N HA -0.178 4.562 4.740 0.000 0.000 0.250 155 N C 0.845 176.217 175.510 -0.230 0.000 1.078 155 N CA 1.283 54.225 53.050 -0.180 0.000 0.804 155 N CB -0.620 37.780 38.487 -0.145 0.000 1.135 155 N HN 0.378 nan 8.380 nan 0.000 0.565 156 R N 0.175 120.493 120.500 -0.303 0.000 2.119 156 R HA 0.309 4.649 4.340 0.000 0.000 0.222 156 R C 0.332 176.471 176.300 -0.270 0.000 1.088 156 R CA 0.933 56.799 56.100 -0.389 0.000 0.984 156 R CB 0.379 30.244 30.300 -0.725 0.000 0.884 156 R HN 0.418 nan 8.270 nan 0.000 0.447 157 I N 1.629 122.093 120.570 -0.176 0.000 2.405 157 I HA 0.218 4.388 4.170 0.000 0.000 0.280 157 I C -0.567 175.493 176.117 -0.094 0.000 1.027 157 I CA -0.500 60.739 61.300 -0.102 0.000 1.161 157 I CB 1.406 39.395 38.000 -0.018 0.000 1.300 157 I HN -0.064 nan 8.210 nan 0.000 0.463 158 K N 4.410 124.749 120.400 -0.101 0.000 2.211 158 K HA 0.456 4.776 4.320 0.000 0.000 0.237 158 K C 0.193 176.763 176.600 -0.049 0.000 1.002 158 K CA -1.007 55.235 56.287 -0.076 0.000 0.885 158 K CB 0.770 33.217 32.500 -0.089 0.000 1.136 158 K HN 0.366 nan 8.250 nan 0.000 0.448 159 N N 1.313 119.993 118.700 -0.034 0.000 2.705 159 N HA -0.211 4.529 4.740 0.000 0.000 0.255 159 N C 0.331 175.838 175.510 -0.006 0.000 1.008 159 N CA 0.301 53.338 53.050 -0.020 0.000 0.742 159 N CB -0.685 37.787 38.487 -0.024 0.000 0.906 159 N HN 0.613 nan 8.380 nan 0.000 0.541 160 L N -0.850 120.376 121.223 0.005 0.000 2.027 160 L HA 0.021 4.361 4.340 0.000 0.000 0.206 160 L C 0.922 177.806 176.870 0.023 0.000 1.074 160 L CA 1.425 56.280 54.840 0.025 0.000 0.745 160 L CB 0.196 42.283 42.059 0.047 0.000 0.898 160 L HN 0.187 nan 8.230 nan 0.000 0.433 161 V N -0.469 119.453 119.914 0.013 0.000 2.769 161 V HA 0.342 4.462 4.120 0.000 0.000 0.312 161 V C -1.211 174.886 176.094 0.005 0.000 1.058 161 V CA -0.774 61.533 62.300 0.012 0.000 0.952 161 V CB 1.916 33.746 31.823 0.011 0.000 1.019 161 V HN 0.338 nan 8.190 nan 0.000 0.445 162 D N 4.118 124.522 120.400 0.007 0.000 2.252 162 D HA 0.577 5.217 4.640 0.000 0.000 0.245 162 D C -2.026 174.279 176.300 0.008 0.000 1.009 162 D CA -1.785 52.218 54.000 0.004 0.000 0.870 162 D CB 2.725 43.526 40.800 0.001 0.000 1.251 162 D HN 0.291 nan 8.370 nan 0.000 0.460 163 P HA -0.058 nan 4.420 nan 0.000 0.220 163 P C 0.018 177.324 177.300 0.010 0.000 1.148 163 P CA 0.746 63.854 63.100 0.014 0.000 0.803 163 P CB 0.209 31.916 31.700 0.011 0.000 0.782 164 D N -1.139 119.263 120.400 0.003 0.000 2.371 164 D HA 0.026 4.666 4.640 0.000 0.000 0.234 164 D C 1.388 177.683 176.300 -0.008 0.000 1.049 164 D CA 0.567 54.565 54.000 -0.002 0.000 0.907 164 D CB -0.013 40.784 40.800 -0.004 0.000 0.891 164 D HN 0.193 nan 8.370 nan 0.000 0.531 165 A N -0.153 122.663 122.820 -0.007 0.000 2.324 165 A HA 0.250 4.570 4.320 0.000 0.000 0.220 165 A C 0.838 178.403 177.584 -0.032 0.000 1.209 165 A CA -0.071 51.956 52.037 -0.017 0.000 0.918 165 A CB 0.431 19.425 19.000 -0.010 0.000 0.959 165 A HN 0.084 nan 8.150 nan 0.000 0.507 166 L N -0.212 121.003 121.223 -0.013 0.000 2.322 166 L HA 0.700 5.040 4.340 0.000 0.000 0.269 166 L C -0.967 175.898 176.870 -0.008 0.000 1.012 166 L CA -0.966 53.864 54.840 -0.017 0.000 0.815 166 L CB 1.504 43.612 42.059 0.082 0.000 1.295 166 L HN 0.028 nan 8.230 nan 0.000 0.438 167 D N -0.683 119.705 120.400 -0.019 0.000 2.807 167 D HA 0.035 4.675 4.640 0.000 0.000 0.279 167 D C -1.018 175.287 176.300 0.008 0.000 1.247 167 D CA -0.504 53.499 54.000 0.004 0.000 0.749 167 D CB 1.625 42.414 40.800 -0.019 0.000 1.264 167 D HN 0.434 nan 8.370 nan 0.000 0.421 168 E N 0.606 120.832 120.200 0.044 0.000 2.320 168 E HA 0.152 4.502 4.350 0.000 0.000 0.234 168 E C 0.083 176.691 176.600 0.013 0.000 1.290 168 E CA 0.223 56.664 56.400 0.069 0.000 1.545 168 E CB -0.006 29.754 29.700 0.099 0.000 1.379 168 E HN 0.318 nan 8.360 nan 0.000 0.437 169 T N -1.200 113.331 114.554 -0.039 0.000 3.038 169 T HA 0.026 4.377 4.350 0.000 0.000 0.244 169 T C 0.731 175.369 174.700 -0.104 0.000 1.016 169 T CA 0.159 62.230 62.100 -0.049 0.000 1.098 169 T CB 0.340 69.179 68.868 -0.048 0.000 0.954 169 T HN 0.104 nan 8.240 nan 0.000 0.469 170 T N 3.689 118.119 114.554 -0.206 0.000 2.793 170 T HA 0.102 4.452 4.350 0.000 0.000 0.289 170 T C 1.081 175.517 174.700 -0.440 0.000 0.956 170 T CA -0.011 61.829 62.100 -0.434 0.000 1.177 170 T CB 0.578 68.972 68.868 -0.790 0.000 0.897 170 T HN 0.152 nan 8.240 nan 0.000 0.533 171 R N 1.792 122.147 120.500 -0.241 0.000 2.206 171 R HA 0.159 4.499 4.340 0.000 0.000 0.198 171 R C 0.818 177.158 176.300 0.067 0.000 0.986 171 R CA 0.216 56.297 56.100 -0.031 0.000 1.029 171 R CB 0.110 30.407 30.300 -0.003 0.000 0.966 171 R HN 0.692 nan 8.270 nan 0.000 0.487 172 S N -0.636 115.026 115.700 -0.063 0.000 2.537 172 S HA 0.549 5.019 4.470 0.000 0.000 0.271 172 S C -0.832 173.801 174.600 0.054 0.000 1.148 172 S CA -0.860 57.408 58.200 0.114 0.000 0.868 172 S CB 2.380 65.634 63.200 0.090 0.000 1.115 172 S HN -0.141 nan 8.310 nan 0.000 0.461 173 V N 2.249 122.308 119.914 0.242 0.000 2.789 173 V HA 0.673 4.793 4.120 0.000 0.000 0.311 173 V C -1.216 175.022 176.094 0.241 0.000 1.073 173 V CA -0.740 61.687 62.300 0.211 0.000 0.921 173 V CB 1.760 33.733 31.823 0.249 0.000 1.009 173 V HN 0.954 nan 8.190 nan 0.000 0.426 174 L N 6.390 127.727 121.223 0.189 0.000 2.295 174 L HA 0.699 5.039 4.340 0.000 0.000 0.281 174 L C -0.315 176.667 176.870 0.186 0.000 1.018 174 L CA -0.204 54.739 54.840 0.173 0.000 0.841 174 L CB 1.429 43.568 42.059 0.134 0.000 1.218 174 L HN 0.582 nan 8.230 nan 0.000 0.424 175 V N 2.483 122.535 119.914 0.230 0.000 2.481 175 V HA 0.704 4.824 4.120 0.000 0.000 0.286 175 V C -0.384 175.853 176.094 0.238 0.000 1.042 175 V CA -0.445 61.991 62.300 0.227 0.000 0.928 175 V CB 1.425 33.403 31.823 0.259 0.000 0.986 175 V HN 0.895 nan 8.190 nan 0.000 0.462 176 N N 2.923 121.739 118.700 0.193 0.000 2.371 176 N HA 0.776 5.516 4.740 0.000 0.000 0.291 176 N C -0.979 174.623 175.510 0.153 0.000 1.053 176 N CA 0.187 53.343 53.050 0.177 0.000 0.870 176 N CB 2.206 40.780 38.487 0.145 0.000 1.503 176 N HN 1.269 nan 8.380 nan 0.000 0.485 177 A N 3.046 125.953 122.820 0.144 0.000 2.374 177 A HA 0.766 5.086 4.320 0.000 0.000 0.305 177 A C -1.282 176.372 177.584 0.116 0.000 1.053 177 A CA -0.644 51.461 52.037 0.112 0.000 0.726 177 A CB 0.592 19.633 19.000 0.069 0.000 1.229 177 A HN 0.761 nan 8.150 nan 0.000 0.431 178 I N 1.521 122.168 120.570 0.128 0.000 2.534 178 I HA 0.712 4.882 4.170 0.000 0.000 0.288 178 I C -1.923 174.280 176.117 0.143 0.000 1.077 178 I CA -0.533 60.845 61.300 0.130 0.000 1.051 178 I CB 1.587 39.657 38.000 0.117 0.000 1.234 178 I HN 0.678 nan 8.210 nan 0.000 0.425 179 Y N 7.726 128.042 120.300 0.027 0.000 2.446 179 Y HA 0.732 5.282 4.550 0.000 0.000 0.345 179 Y C -2.141 173.776 175.900 0.028 0.000 0.984 179 Y CA -1.228 56.889 58.100 0.028 0.000 1.058 179 Y CB 1.660 40.145 38.460 0.041 0.000 1.220 179 Y HN 0.617 nan 8.280 nan 0.000 0.455 180 F N 6.074 125.315 119.950 -1.183 0.000 2.581 180 F HA 0.633 5.160 4.527 0.000 0.000 0.311 180 F C -1.704 173.459 175.800 -1.061 0.000 1.113 180 F CA -0.666 56.752 58.000 -0.970 0.000 0.935 180 F CB 1.498 40.089 39.000 -0.680 0.000 1.232 180 F HN 0.514 nan 8.300 nan 0.000 0.445 181 K N 4.092 123.419 120.400 -1.788 0.000 2.587 181 K HA 0.575 4.895 4.320 0.000 0.000 0.256 181 K C -1.506 174.266 176.600 -1.380 0.000 0.974 181 K CA -0.593 54.939 56.287 -1.258 0.000 0.855 181 K CB 1.678 33.822 32.500 -0.593 0.000 1.292 181 K HN 0.937 nan 8.250 nan 0.000 0.444 182 G N 0.834 108.870 108.800 -1.274 0.000 2.630 182 G HA2 0.507 4.467 3.960 0.000 0.000 0.296 182 G HA3 0.507 4.467 3.960 0.000 0.000 0.296 182 G C -1.262 173.288 174.900 -0.583 0.000 1.285 182 G CA -0.509 43.961 45.100 -1.049 0.000 0.958 182 G HN 0.355 nan 8.290 nan 0.000 0.479 183 S N 0.046 115.544 115.700 -0.337 0.000 2.433 183 S HA 0.369 4.839 4.470 0.000 0.000 0.310 183 S C -0.582 174.114 174.600 0.159 0.000 1.097 183 S CA -0.479 57.667 58.200 -0.090 0.000 1.103 183 S CB 0.386 63.563 63.200 -0.038 0.000 0.992 183 S HN 0.423 nan 8.310 nan 0.000 0.469 184 W N 2.723 124.186 121.300 0.270 0.000 2.148 184 W HA 0.198 4.858 4.660 -0.000 0.000 0.347 184 W C 1.772 178.326 176.519 0.058 0.000 1.288 184 W CA -0.305 57.128 57.345 0.146 0.000 1.252 184 W CB 0.488 29.971 29.460 0.038 0.000 1.156 184 W HN 0.671 nan 8.180 nan 0.000 0.580 185 K N 0.328 120.906 120.400 0.296 0.000 2.147 185 K HA -0.204 4.116 4.320 0.000 0.000 0.205 185 K C -0.239 176.401 176.600 0.066 0.000 1.049 185 K CA 1.491 57.860 56.287 0.136 0.000 0.936 185 K CB -0.008 32.538 32.500 0.077 0.000 0.722 185 K HN 0.416 nan 8.250 nan 0.000 0.446 186 D N 0.063 120.480 120.400 0.029 0.000 2.855 186 D HA 0.109 4.749 4.640 0.000 0.000 0.241 186 D C -1.439 174.794 176.300 -0.112 0.000 1.277 186 D CA -0.695 53.257 54.000 -0.080 0.000 0.918 186 D CB 1.269 41.954 40.800 -0.191 0.000 1.462 186 D HN 0.179 nan 8.370 nan 0.000 0.559 187 K N 1.482 121.866 120.400 -0.027 0.000 2.102 187 K HA 0.476 4.796 4.320 0.000 0.000 0.244 187 K C -0.695 175.830 176.600 -0.126 0.000 1.021 187 K CA -0.472 55.844 56.287 0.048 0.000 0.913 187 K CB 0.774 33.376 32.500 0.171 0.000 1.062 187 K HN 0.168 nan 8.250 nan 0.000 0.485 188 F N 0.406 120.355 119.950 -0.001 0.000 2.397 188 F HA 0.273 4.801 4.527 0.000 0.000 0.331 188 F C -0.107 175.693 175.800 -0.001 0.000 1.090 188 F CA -1.041 56.932 58.000 -0.045 0.000 1.065 188 F CB 1.743 40.717 39.000 -0.044 0.000 1.184 188 F HN 0.110 nan 8.300 nan 0.000 0.499 189 V N 3.487 123.509 119.914 0.180 0.000 2.546 189 V HA 0.125 4.245 4.120 0.000 0.000 0.284 189 V C 0.958 177.113 176.094 0.102 0.000 1.050 189 V CA -0.780 61.582 62.300 0.104 0.000 0.981 189 V CB 1.252 33.108 31.823 0.056 0.000 0.990 189 V HN 0.759 nan 8.190 nan 0.000 0.474 190 K N 2.432 122.877 120.400 0.075 0.000 2.097 190 K HA -0.130 4.190 4.320 0.000 0.000 0.205 190 K C 1.616 178.240 176.600 0.040 0.000 1.050 190 K CA 1.199 57.518 56.287 0.054 0.000 0.938 190 K CB 0.181 32.706 32.500 0.043 0.000 0.718 190 K HN 0.652 nan 8.250 nan 0.000 0.442 191 E N 0.556 120.779 120.200 0.038 0.000 2.338 191 E HA -0.082 4.268 4.350 0.000 0.000 0.197 191 E C 1.671 178.290 176.600 0.033 0.000 1.007 191 E CA 0.692 57.110 56.400 0.030 0.000 0.849 191 E CB 0.045 29.760 29.700 0.025 0.000 0.774 191 E HN 0.111 nan 8.360 nan 0.000 0.506 192 R N -0.080 120.446 120.500 0.043 0.000 2.300 192 R HA 0.102 4.442 4.340 0.000 0.000 0.199 192 R C -0.049 176.277 176.300 0.044 0.000 0.920 192 R CA 0.296 56.424 56.100 0.047 0.000 1.046 192 R CB 0.390 30.727 30.300 0.060 0.000 0.984 192 R HN 0.026 nan 8.270 nan 0.000 0.493 193 T N 2.480 117.054 114.554 0.035 0.000 2.851 193 T HA 0.304 4.654 4.350 0.000 0.000 0.298 193 T C 0.114 174.824 174.700 0.017 0.000 0.977 193 T CA 0.131 62.240 62.100 0.014 0.000 1.126 193 T CB 0.904 69.771 68.868 -0.002 0.000 0.916 193 T HN 0.224 nan 8.240 nan 0.000 0.529 194 M N 0.801 120.412 119.600 0.017 0.000 2.644 194 M HA 0.591 5.071 4.480 0.000 0.000 0.273 194 M C -1.859 174.456 176.300 0.024 0.000 1.253 194 M CA -1.167 54.146 55.300 0.022 0.000 0.852 194 M CB 1.792 34.409 32.600 0.029 0.000 1.708 194 M HN 0.064 nan 8.290 nan 0.000 0.471 195 D N 2.780 123.196 120.400 0.026 0.000 2.339 195 D HA 0.399 5.039 4.640 0.000 0.000 0.256 195 D C -0.609 175.715 176.300 0.040 0.000 1.214 195 D CA 0.226 54.245 54.000 0.030 0.000 0.877 195 D CB 0.680 41.496 40.800 0.027 0.000 1.111 195 D HN 0.455 nan 8.370 nan 0.000 0.478 196 R N 1.539 122.070 120.500 0.051 0.000 2.854 196 R HA 0.283 4.623 4.340 0.000 0.000 0.271 196 R C -0.493 175.845 176.300 0.063 0.000 0.994 196 R CA -0.970 55.166 56.100 0.061 0.000 0.945 196 R CB 1.703 32.055 30.300 0.086 0.000 1.194 196 R HN 0.272 nan 8.270 nan 0.000 0.476 197 D N 1.201 121.619 120.400 0.030 0.000 2.506 197 D HA 0.001 4.641 4.640 0.000 0.000 0.234 197 D C -0.873 175.395 176.300 -0.052 0.000 1.143 197 D CA 1.142 55.126 54.000 -0.026 0.000 0.871 197 D CB 0.415 41.159 40.800 -0.092 0.000 1.190 197 D HN 0.193 nan 8.370 nan 0.000 0.459 198 F N 1.132 120.939 119.950 -0.238 0.000 2.574 198 F HA 0.202 4.729 4.527 0.000 0.000 0.313 198 F C -0.629 175.023 175.800 -0.247 0.000 1.130 198 F CA -0.761 57.098 58.000 -0.234 0.000 0.936 198 F CB 1.275 40.242 39.000 -0.055 0.000 1.219 198 F HN 0.263 nan 8.300 nan 0.000 0.445 199 H N 5.464 124.240 119.070 -0.489 0.000 2.908 199 H HA 0.275 4.831 4.556 0.000 0.000 0.269 199 H C 0.918 176.118 175.328 -0.214 0.000 1.303 199 H CA -0.519 55.373 56.048 -0.261 0.000 1.341 199 H CB 0.980 30.603 29.762 -0.231 0.000 1.519 199 H HN 0.517 nan 8.280 nan 0.000 0.505 200 V N 1.866 121.882 119.914 0.171 0.000 2.594 200 V HA -0.155 3.965 4.120 0.000 0.000 0.253 200 V C 0.976 177.151 176.094 0.134 0.000 1.069 200 V CA 1.590 64.038 62.300 0.246 0.000 1.082 200 V CB -0.503 31.463 31.823 0.239 0.000 0.680 200 V HN 0.829 nan 8.190 nan 0.000 0.469 201 S N -1.566 114.194 115.700 0.099 0.000 2.636 201 S HA 0.327 4.797 4.470 0.000 0.000 0.268 201 S C 0.341 174.961 174.600 0.034 0.000 1.159 201 S CA -0.683 57.552 58.200 0.058 0.000 0.815 201 S CB 1.563 64.795 63.200 0.053 0.000 1.130 201 S HN 0.084 nan 8.310 nan 0.000 0.471 202 K N 0.965 121.366 120.400 0.002 0.000 2.360 202 K HA -0.081 4.239 4.320 0.000 0.000 0.201 202 K C 0.306 176.895 176.600 -0.020 0.000 1.046 202 K CA 1.596 57.863 56.287 -0.034 0.000 0.945 202 K CB -0.635 31.845 32.500 -0.033 0.000 0.750 202 K HN 0.758 nan 8.250 nan 0.000 0.464 203 D N 0.873 121.278 120.400 0.009 0.000 2.338 203 D HA 0.008 4.648 4.640 0.000 0.000 0.224 203 D C 0.341 176.665 176.300 0.039 0.000 0.967 203 D CA 0.130 54.140 54.000 0.017 0.000 0.896 203 D CB 0.345 41.156 40.800 0.018 0.000 1.028 203 D HN 0.105 nan 8.370 nan 0.000 0.493 204 K N 0.749 121.184 120.400 0.059 0.000 2.118 204 K HA 0.445 4.765 4.320 0.000 0.000 0.267 204 K C -0.720 175.956 176.600 0.127 0.000 0.991 204 K CA 0.072 56.409 56.287 0.083 0.000 0.916 204 K CB 1.605 34.156 32.500 0.086 0.000 1.041 204 K HN -0.130 nan 8.250 nan 0.000 0.455 205 T N 2.850 117.480 114.554 0.128 0.000 3.293 205 T HA 0.323 4.673 4.350 0.000 0.000 0.320 205 T C -0.595 174.170 174.700 0.108 0.000 0.995 205 T CA -0.708 61.480 62.100 0.147 0.000 1.041 205 T CB 0.399 69.380 68.868 0.188 0.000 1.058 205 T HN 0.580 nan 8.240 nan 0.000 0.453 206 I N -0.656 119.988 120.570 0.123 0.000 3.133 206 I HA 0.750 4.920 4.170 0.000 0.000 0.311 206 I C -0.775 175.399 176.117 0.094 0.000 1.072 206 I CA -1.304 60.058 61.300 0.103 0.000 1.015 206 I CB 1.763 39.828 38.000 0.108 0.000 1.233 206 I HN 0.196 nan 8.210 nan 0.000 0.473 207 K N 2.565 123.006 120.400 0.068 0.000 2.274 207 K HA 0.618 4.938 4.320 0.000 0.000 0.262 207 K C -1.045 175.582 176.600 0.045 0.000 0.961 207 K CA -0.750 55.571 56.287 0.058 0.000 0.833 207 K CB 2.337 34.862 32.500 0.042 0.000 1.102 207 K HN 0.615 nan 8.250 nan 0.000 0.436 208 V N 0.172 120.114 119.914 0.048 0.000 2.823 208 V HA 0.522 4.642 4.120 0.000 0.000 0.312 208 V C -2.842 173.264 176.094 0.019 0.000 1.072 208 V CA -3.171 59.137 62.300 0.013 0.000 0.937 208 V CB 1.826 33.622 31.823 -0.045 0.000 1.013 208 V HN 0.493 nan 8.190 nan 0.000 0.430 209 P HA 0.229 nan 4.420 nan 0.000 0.264 209 P C -0.394 176.904 177.300 -0.003 0.000 1.236 209 P CA 0.714 63.816 63.100 0.004 0.000 0.811 209 P CB 0.025 31.724 31.700 -0.001 0.000 0.840 210 T N 5.453 120.008 114.554 0.002 0.000 2.758 210 T HA 0.422 4.772 4.350 0.000 0.000 0.285 210 T C 0.402 175.068 174.700 -0.056 0.000 0.981 210 T CA -0.534 61.559 62.100 -0.011 0.000 0.965 210 T CB 0.456 69.347 68.868 0.040 0.000 0.927 210 T HN 0.204 nan 8.240 nan 0.000 0.448 211 M N 4.129 123.627 119.600 -0.170 0.000 2.188 211 M HA 0.387 4.867 4.480 0.000 0.000 0.354 211 M C -0.401 175.832 176.300 -0.112 0.000 1.342 211 M CA 0.013 55.136 55.300 -0.294 0.000 1.117 211 M CB 0.182 32.243 32.600 -0.898 0.000 1.670 211 M HN 0.423 nan 8.290 nan 0.000 0.466 212 I N 2.134 122.770 120.570 0.109 0.000 2.433 212 I HA 0.864 5.034 4.170 0.000 0.000 0.292 212 I C 0.325 176.612 176.117 0.284 0.000 1.001 212 I CA -0.548 60.855 61.300 0.173 0.000 1.119 212 I CB 2.008 40.054 38.000 0.077 0.000 1.289 212 I HN 0.826 nan 8.210 nan 0.000 0.438 213 G N 3.984 112.871 108.800 0.145 0.000 2.556 213 G HA2 0.449 4.409 3.960 0.000 0.000 0.294 213 G HA3 0.449 4.409 3.960 0.000 0.000 0.294 213 G C -1.804 172.928 174.900 -0.280 0.000 1.516 213 G CA -0.935 44.082 45.100 -0.139 0.000 0.824 213 G HN 0.339 nan 8.290 nan 0.000 0.535 214 K N 1.233 121.463 120.400 -0.284 0.000 2.174 214 K HA 0.680 5.000 4.320 0.000 0.000 0.275 214 K C -0.013 176.313 176.600 -0.457 0.000 1.015 214 K CA -0.317 55.770 56.287 -0.334 0.000 0.933 214 K CB 1.198 33.519 32.500 -0.298 0.000 1.025 214 K HN 0.333 nan 8.250 nan 0.000 0.463 215 K N 1.612 121.739 120.400 -0.454 0.000 2.498 215 K HA 0.241 4.561 4.320 0.000 0.000 0.254 215 K C -1.231 175.159 176.600 -0.350 0.000 0.933 215 K CA -0.841 55.191 56.287 -0.425 0.000 0.806 215 K CB 2.093 34.315 32.500 -0.463 0.000 1.301 215 K HN 0.472 nan 8.250 nan 0.000 0.432 216 D N 2.807 123.042 120.400 -0.275 0.000 2.453 216 D HA 0.153 4.793 4.640 0.000 0.000 0.223 216 D C 0.055 176.255 176.300 -0.168 0.000 1.183 216 D CA 0.022 53.902 54.000 -0.201 0.000 0.933 216 D CB 0.600 41.322 40.800 -0.129 0.000 1.038 216 D HN 0.303 nan 8.370 nan 0.000 0.513 217 V N 0.382 120.191 119.914 -0.174 0.000 3.177 217 V HA 0.613 4.733 4.120 0.000 0.000 0.319 217 V C 0.122 176.136 176.094 -0.134 0.000 1.125 217 V CA -1.076 61.138 62.300 -0.143 0.000 1.029 217 V CB 2.290 34.031 31.823 -0.137 0.000 1.119 217 V HN 0.127 nan 8.190 nan 0.000 0.452 218 R N 1.239 121.670 120.500 -0.115 0.000 2.229 218 R HA 0.455 4.795 4.340 0.000 0.000 0.332 218 R C -1.616 174.595 176.300 -0.149 0.000 0.989 218 R CA -0.277 55.742 56.100 -0.136 0.000 0.842 218 R CB 1.437 31.688 30.300 -0.081 0.000 1.119 218 R HN 0.885 nan 8.270 nan 0.000 0.456 219 Y N 1.189 121.204 120.300 -0.474 0.000 2.457 219 Y HA 0.597 5.147 4.550 -0.000 0.000 0.333 219 Y C -0.910 174.807 175.900 -0.306 0.000 1.119 219 Y CA -0.566 57.276 58.100 -0.430 0.000 1.143 219 Y CB 1.992 40.114 38.460 -0.564 0.000 1.230 219 Y HN 0.670 nan 8.280 nan 0.000 0.469 220 A N 4.392 126.899 122.820 -0.521 0.000 2.491 220 A HA 0.268 4.588 4.320 0.000 0.000 0.293 220 A C -1.993 175.435 177.584 -0.260 0.000 1.047 220 A CA -0.768 51.184 52.037 -0.142 0.000 0.735 220 A CB 1.074 20.029 19.000 -0.075 0.000 1.281 220 A HN 0.723 nan 8.150 nan 0.000 0.398 221 D N 2.780 123.188 120.400 0.013 0.000 2.359 221 D HA 0.413 5.053 4.640 0.000 0.000 0.230 221 D C -0.845 175.463 176.300 0.013 0.000 1.118 221 D CA 0.111 54.126 54.000 0.024 0.000 0.844 221 D CB 1.325 42.217 40.800 0.153 0.000 1.059 221 D HN 0.196 nan 8.370 nan 0.000 0.493 222 V N 7.788 127.691 119.914 -0.019 0.000 2.294 222 V HA 0.182 4.302 4.120 0.000 0.000 0.272 222 V C -1.120 174.973 176.094 -0.002 0.000 1.027 222 V CA -1.212 61.082 62.300 -0.010 0.000 0.823 222 V CB 1.316 33.124 31.823 -0.025 0.000 1.030 222 V HN 0.491 nan 8.190 nan 0.000 0.457 223 P HA -0.169 nan 4.420 nan 0.000 0.217 223 P C 1.315 178.615 177.300 -0.000 0.000 1.151 223 P CA 0.980 64.083 63.100 0.006 0.000 0.828 223 P CB 0.587 32.292 31.700 0.008 0.000 0.788 224 E N 0.191 120.388 120.200 -0.004 0.000 2.267 224 E HA -0.129 4.221 4.350 0.000 0.000 0.197 224 E C 1.615 178.207 176.600 -0.014 0.000 0.998 224 E CA 0.883 57.278 56.400 -0.009 0.000 0.830 224 E CB -0.178 29.515 29.700 -0.012 0.000 0.751 224 E HN 0.290 nan 8.360 nan 0.000 0.491 225 L N -0.206 121.008 121.223 -0.015 0.000 2.731 225 L HA 0.110 4.450 4.340 0.000 0.000 0.240 225 L C 0.183 177.049 176.870 -0.006 0.000 1.120 225 L CA 0.096 54.924 54.840 -0.019 0.000 0.913 225 L CB 0.437 42.478 42.059 -0.031 0.000 1.213 225 L HN 0.012 nan 8.230 nan 0.000 0.515 226 D N 1.229 121.629 120.400 -0.001 0.000 2.697 226 D HA -0.165 4.475 4.640 0.000 0.000 0.238 226 D C -0.259 176.049 176.300 0.014 0.000 1.152 226 D CA 0.864 54.869 54.000 0.008 0.000 0.666 226 D CB -0.418 40.387 40.800 0.008 0.000 1.037 226 D HN 0.434 nan 8.370 nan 0.000 0.423 227 A N 0.448 123.272 122.820 0.008 0.000 2.588 227 A HA 0.758 5.078 4.320 0.000 0.000 0.290 227 A C -0.832 176.740 177.584 -0.019 0.000 1.136 227 A CA -0.933 51.111 52.037 0.010 0.000 0.681 227 A CB 1.331 20.341 19.000 0.018 0.000 1.282 227 A HN 0.088 nan 8.150 nan 0.000 0.421 228 K N 0.458 120.836 120.400 -0.037 0.000 2.206 228 K HA 0.587 4.907 4.320 0.000 0.000 0.264 228 K C -0.821 175.663 176.600 -0.192 0.000 0.967 228 K CA -0.086 56.109 56.287 -0.155 0.000 0.844 228 K CB 1.926 34.368 32.500 -0.096 0.000 1.099 228 K HN 0.694 nan 8.250 nan 0.000 0.441 229 M N 4.848 124.259 119.600 -0.315 0.000 2.227 229 M HA 0.434 4.914 4.480 0.000 0.000 0.335 229 M C -1.640 174.467 176.300 -0.322 0.000 1.053 229 M CA -0.856 54.314 55.300 -0.217 0.000 0.973 229 M CB 0.736 33.258 32.600 -0.130 0.000 1.623 229 M HN 0.517 nan 8.290 nan 0.000 0.434 230 I N 3.408 123.874 120.570 -0.174 0.000 2.569 230 I HA 0.465 4.635 4.170 0.000 0.000 0.296 230 I C -0.605 175.475 176.117 -0.062 0.000 1.028 230 I CA -0.366 60.866 61.300 -0.114 0.000 1.082 230 I CB 2.084 40.063 38.000 -0.035 0.000 1.264 230 I HN 0.622 nan 8.210 nan 0.000 0.429 231 E N 5.647 125.810 120.200 -0.061 0.000 2.255 231 E HA 0.563 4.913 4.350 0.000 0.000 0.256 231 E C -1.561 175.004 176.600 -0.058 0.000 0.887 231 E CA -0.611 55.764 56.400 -0.041 0.000 0.782 231 E CB 1.139 30.815 29.700 -0.040 0.000 1.214 231 E HN 0.556 nan 8.360 nan 0.000 0.417 232 M N 2.648 122.220 119.600 -0.047 0.000 2.238 232 M HA 0.274 4.754 4.480 0.000 0.000 0.350 232 M C -0.163 176.126 176.300 -0.017 0.000 1.138 232 M CA -0.626 54.615 55.300 -0.098 0.000 1.040 232 M CB 1.873 34.310 32.600 -0.272 0.000 1.639 232 M HN 0.401 nan 8.290 nan 0.000 0.451 233 S N 1.994 117.680 115.700 -0.025 0.000 2.578 233 S HA 0.636 5.106 4.470 0.000 0.000 0.283 233 S C -0.852 173.789 174.600 0.068 0.000 1.195 233 S CA -0.754 57.451 58.200 0.009 0.000 1.050 233 S CB 0.807 64.027 63.200 0.033 0.000 1.012 233 S HN 0.490 nan 8.310 nan 0.000 0.511 234 Y N 0.726 121.151 120.300 0.209 0.000 2.418 234 Y HA 0.373 4.923 4.550 0.000 0.000 0.327 234 Y C 1.230 177.186 175.900 0.094 0.000 1.309 234 Y CA -1.089 57.095 58.100 0.141 0.000 1.423 234 Y CB 0.348 38.824 38.460 0.026 0.000 1.423 234 Y HN 0.677 nan 8.280 nan 0.000 0.532 235 E N -0.148 120.198 120.200 0.243 0.000 2.436 235 E HA 0.195 4.545 4.350 0.000 0.000 0.262 235 E C 0.828 177.493 176.600 0.109 0.000 1.063 235 E CA 1.076 57.558 56.400 0.136 0.000 0.944 235 E CB 0.110 29.866 29.700 0.093 0.000 0.950 235 E HN 0.873 nan 8.360 nan 0.000 0.444 236 G N 2.293 111.138 108.800 0.076 0.000 2.347 236 G HA2 -0.390 3.570 3.960 0.000 0.000 0.247 236 G HA3 -0.390 3.570 3.960 0.000 0.000 0.247 236 G C 0.166 175.102 174.900 0.059 0.000 1.037 236 G CA 0.334 45.469 45.100 0.060 0.000 0.622 236 G HN 0.837 nan 8.290 nan 0.000 0.521 237 D N -0.539 119.907 120.400 0.076 0.000 2.718 237 D HA -0.124 4.516 4.640 0.000 0.000 0.242 237 D C 1.093 177.426 176.300 0.056 0.000 1.123 237 D CA 1.520 55.559 54.000 0.064 0.000 0.690 237 D CB -0.915 39.910 40.800 0.043 0.000 1.059 237 D HN 0.761 nan 8.370 nan 0.000 0.429 238 Q N -1.278 118.565 119.800 0.072 0.000 2.360 238 Q HA 0.379 4.719 4.340 0.000 0.000 0.261 238 Q C 0.387 176.423 176.000 0.061 0.000 0.802 238 Q CA 0.365 56.199 55.803 0.051 0.000 0.983 238 Q CB 1.035 29.798 28.738 0.043 0.000 1.211 238 Q HN 0.301 nan 8.270 nan 0.000 0.523 239 A N 1.000 123.896 122.820 0.125 0.000 2.324 239 A HA 0.745 5.065 4.320 0.000 0.000 0.330 239 A C -0.589 177.157 177.584 0.270 0.000 1.165 239 A CA -0.356 51.793 52.037 0.186 0.000 0.813 239 A CB 1.392 20.534 19.000 0.237 0.000 1.197 239 A HN 0.028 nan 8.150 nan 0.000 0.484 240 S N 0.950 116.766 115.700 0.193 0.000 2.575 240 S HA 0.464 4.935 4.470 0.000 0.000 0.278 240 S C -0.741 173.919 174.600 0.100 0.000 1.139 240 S CA -0.480 57.784 58.200 0.107 0.000 0.954 240 S CB 1.421 64.643 63.200 0.036 0.000 1.054 240 S HN 0.805 nan 8.310 nan 0.000 0.483 241 M N 4.650 124.301 119.600 0.085 0.000 2.108 241 M HA 0.423 4.903 4.480 0.000 0.000 0.347 241 M C -1.281 175.090 176.300 0.117 0.000 1.326 241 M CA -0.313 55.088 55.300 0.169 0.000 1.126 241 M CB -0.269 32.528 32.600 0.329 0.000 1.606 241 M HN 0.487 nan 8.290 nan 0.000 0.462 242 I N 7.475 128.094 120.570 0.082 0.000 2.304 242 I HA 0.293 4.463 4.170 0.000 0.000 0.291 242 I C -0.470 175.707 176.117 0.099 0.000 1.018 242 I CA -0.118 61.214 61.300 0.054 0.000 1.260 242 I CB 0.173 38.181 38.000 0.012 0.000 1.390 242 I HN 0.702 nan 8.210 nan 0.000 0.475 243 I N 7.749 128.377 120.570 0.097 0.000 2.389 243 I HA 0.404 4.574 4.170 0.000 0.000 0.288 243 I C -0.197 175.983 176.117 0.106 0.000 0.999 243 I CA -0.498 60.882 61.300 0.132 0.000 1.129 243 I CB 1.976 39.993 38.000 0.029 0.000 1.288 243 I HN 0.315 nan 8.210 nan 0.000 0.444 244 I N 7.298 127.995 120.570 0.212 0.000 2.371 244 I HA 0.246 4.416 4.170 0.000 0.000 0.282 244 I C -0.666 175.566 176.117 0.192 0.000 1.031 244 I CA -0.600 60.800 61.300 0.165 0.000 1.180 244 I CB 1.515 39.635 38.000 0.200 0.000 1.336 244 I HN 0.350 nan 8.210 nan 0.000 0.467 245 L N 10.318 131.606 121.223 0.109 0.000 2.255 245 L HA 0.524 4.864 4.340 0.000 0.000 0.289 245 L C -2.179 174.748 176.870 0.096 0.000 1.046 245 L CA -1.764 53.154 54.840 0.129 0.000 0.816 245 L CB 0.598 42.701 42.059 0.073 0.000 1.197 245 L HN 0.267 nan 8.230 nan 0.000 0.427 246 P HA 0.076 nan 4.420 nan 0.000 0.268 246 P C -0.337 176.997 177.300 0.057 0.000 1.204 246 P CA -0.042 63.101 63.100 0.071 0.000 0.768 246 P CB 0.672 32.417 31.700 0.075 0.000 0.842 247 N N 1.027 119.752 118.700 0.041 0.000 2.364 247 N HA -0.104 4.636 4.740 0.000 0.000 0.183 247 N C 0.658 176.181 175.510 0.022 0.000 1.022 247 N CA 1.036 54.107 53.050 0.035 0.000 0.883 247 N CB 0.075 38.581 38.487 0.031 0.000 0.965 247 N HN 0.567 nan 8.380 nan 0.000 0.438 248 Q N 0.173 119.985 119.800 0.019 0.000 2.256 248 Q HA 0.227 4.567 4.340 0.000 0.000 0.257 248 Q C 1.162 177.166 176.000 0.007 0.000 0.936 248 Q CA -0.397 55.409 55.803 0.005 0.000 0.903 248 Q CB 2.365 31.106 28.738 0.005 0.000 1.263 248 Q HN -0.130 nan 8.270 nan 0.000 0.440 249 V N 1.706 121.609 119.914 -0.017 0.000 2.324 249 V HA -0.272 3.849 4.120 0.000 0.000 0.250 249 V C 1.531 177.630 176.094 0.009 0.000 1.060 249 V CA 2.460 64.749 62.300 -0.018 0.000 1.042 249 V CB -0.441 31.346 31.823 -0.060 0.000 0.650 249 V HN 0.859 nan 8.190 nan 0.000 0.450 250 D N 0.015 120.420 120.400 0.008 0.000 2.340 250 D HA 0.061 4.701 4.640 0.000 0.000 0.217 250 D C 1.730 178.045 176.300 0.026 0.000 1.081 250 D CA 0.818 54.830 54.000 0.020 0.000 0.842 250 D CB 0.078 40.885 40.800 0.011 0.000 0.934 250 D HN 0.422 nan 8.370 nan 0.000 0.511 251 G N 1.051 109.868 108.800 0.028 0.000 2.916 251 G HA2 -0.074 3.886 3.960 0.000 0.000 0.205 251 G HA3 -0.074 3.886 3.960 0.000 0.000 0.205 251 G C 1.246 176.173 174.900 0.045 0.000 1.163 251 G CA -0.079 45.039 45.100 0.031 0.000 0.821 251 G HN 0.269 nan 8.290 nan 0.000 0.515 252 I N 1.360 121.964 120.570 0.057 0.000 2.193 252 I HA -0.089 4.081 4.170 0.000 0.000 0.240 252 I C 2.990 179.144 176.117 0.060 0.000 1.084 252 I CA 2.172 63.517 61.300 0.075 0.000 1.365 252 I CB -0.405 37.648 38.000 0.090 0.000 1.064 252 I HN 0.181 nan 8.210 nan 0.000 0.410 253 T N -1.287 113.291 114.554 0.041 0.000 3.007 253 T HA 0.040 4.390 4.350 0.000 0.000 0.270 253 T C 1.821 176.533 174.700 0.021 0.000 1.107 253 T CA 0.845 62.961 62.100 0.027 0.000 1.118 253 T CB -0.689 68.187 68.868 0.013 0.000 0.889 253 T HN 0.317 nan 8.240 nan 0.000 0.506 254 A N 0.912 123.744 122.820 0.020 0.000 2.021 254 A HA 0.365 4.685 4.320 0.000 0.000 0.216 254 A C 2.175 179.763 177.584 0.007 0.000 1.163 254 A CA 0.848 52.892 52.037 0.011 0.000 0.676 254 A CB -0.578 18.428 19.000 0.010 0.000 0.818 254 A HN 0.473 nan 8.150 nan 0.000 0.453 255 L N 0.099 121.331 121.223 0.015 0.000 2.131 255 L HA -0.017 4.323 4.340 0.000 0.000 0.206 255 L C 1.993 178.850 176.870 -0.021 0.000 1.087 255 L CA 2.095 56.931 54.840 -0.006 0.000 0.767 255 L CB -0.548 41.519 42.059 0.012 0.000 0.917 255 L HN 0.470 nan 8.230 nan 0.000 0.441 256 E N -0.771 119.450 120.200 0.036 0.000 2.118 256 E HA -0.316 4.034 4.350 0.000 0.000 0.195 256 E C 2.111 178.743 176.600 0.053 0.000 0.992 256 E CA 1.341 57.804 56.400 0.105 0.000 0.804 256 E CB -0.130 29.639 29.700 0.114 0.000 0.741 256 E HN 0.479 nan 8.360 nan 0.000 0.458 257 Q N 1.329 121.140 119.800 0.018 0.000 2.084 257 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 257 Q C 1.590 177.583 176.000 -0.012 0.000 0.978 257 Q CA 1.715 57.520 55.803 0.004 0.000 0.844 257 Q CB 0.101 28.838 28.738 -0.001 0.000 0.898 257 Q HN 0.115 nan 8.270 nan 0.000 0.426 258 K N -0.761 119.622 120.400 -0.028 0.000 2.217 258 K HA -0.044 4.276 4.320 0.000 0.000 0.202 258 K C 1.172 177.728 176.600 -0.075 0.000 1.051 258 K CA 0.491 56.751 56.287 -0.044 0.000 0.952 258 K CB 0.081 32.554 32.500 -0.046 0.000 0.736 258 K HN 0.134 nan 8.250 nan 0.000 0.453 259 L N 1.393 122.549 121.223 -0.111 0.000 2.650 259 L HA -0.001 4.339 4.340 0.000 0.000 0.235 259 L C 1.303 178.111 176.870 -0.105 0.000 1.149 259 L CA 1.304 56.024 54.840 -0.200 0.000 0.887 259 L CB -0.346 41.463 42.059 -0.417 0.000 1.021 259 L HN 0.011 nan 8.230 nan 0.000 0.441 260 K N -0.956 119.423 120.400 -0.034 0.000 2.459 260 K HA 0.004 4.324 4.320 0.000 0.000 0.193 260 K C 0.297 176.890 176.600 -0.012 0.000 1.030 260 K CA -0.008 56.280 56.287 0.001 0.000 1.026 260 K CB 0.278 32.783 32.500 0.008 0.000 0.809 260 K HN 0.160 nan 8.250 nan 0.000 0.504 261 D N 1.260 121.642 120.400 -0.031 0.000 2.313 261 D HA 0.085 4.725 4.640 0.000 0.000 0.239 261 D C -2.092 174.190 176.300 -0.029 0.000 1.142 261 D CA -2.146 51.839 54.000 -0.025 0.000 0.847 261 D CB 1.725 42.506 40.800 -0.031 0.000 1.082 261 D HN -0.128 nan 8.370 nan 0.000 0.480 262 P HA -0.021 nan 4.420 nan 0.000 0.231 262 P C 0.453 177.749 177.300 -0.007 0.000 1.158 262 P CA 0.914 64.013 63.100 -0.001 0.000 0.763 262 P CB 0.399 32.113 31.700 0.023 0.000 0.805 263 K N -1.322 119.071 120.400 -0.013 0.000 2.367 263 K HA 0.268 4.588 4.320 0.000 0.000 0.195 263 K C 1.916 178.502 176.600 -0.023 0.000 1.060 263 K CA 0.352 56.631 56.287 -0.012 0.000 1.022 263 K CB -0.105 32.391 32.500 -0.006 0.000 0.894 263 K HN -0.071 nan 8.250 nan 0.000 0.540 264 A N 1.190 123.988 122.820 -0.036 0.000 2.084 264 A HA -0.175 4.145 4.320 0.000 0.000 0.221 264 A C 1.964 179.519 177.584 -0.048 0.000 1.161 264 A CA 1.339 53.349 52.037 -0.046 0.000 0.653 264 A CB -0.314 18.646 19.000 -0.066 0.000 0.802 264 A HN 0.197 nan 8.150 nan 0.000 0.457 265 L N -0.926 120.269 121.223 -0.048 0.000 2.102 265 L HA 0.011 4.351 4.340 0.000 0.000 0.202 265 L C 2.682 179.540 176.870 -0.021 0.000 1.076 265 L CA 2.049 56.867 54.840 -0.036 0.000 0.761 265 L CB -0.409 41.629 42.059 -0.034 0.000 0.921 265 L HN 0.280 nan 8.230 nan 0.000 0.444 266 S N -0.331 115.359 115.700 -0.017 0.000 2.368 266 S HA -0.179 4.291 4.470 0.000 0.000 0.225 266 S C 1.972 176.567 174.600 -0.008 0.000 1.030 266 S CA 1.321 59.515 58.200 -0.010 0.000 0.999 266 S CB -0.341 62.855 63.200 -0.006 0.000 0.844 266 S HN 0.397 nan 8.310 nan 0.000 0.459 267 R N 1.029 121.523 120.500 -0.010 0.000 2.189 267 R HA 0.103 4.443 4.340 0.000 0.000 0.223 267 R C 2.322 178.618 176.300 -0.006 0.000 1.092 267 R CA 1.003 57.099 56.100 -0.007 0.000 0.989 267 R CB -0.308 29.987 30.300 -0.009 0.000 0.876 267 R HN 0.400 nan 8.270 nan 0.000 0.457 268 A N 1.034 123.847 122.820 -0.013 0.000 2.021 268 A HA -0.065 4.255 4.320 0.000 0.000 0.216 268 A C 1.515 179.093 177.584 -0.010 0.000 1.163 268 A CA 0.693 52.721 52.037 -0.014 0.000 0.676 268 A CB 0.048 19.033 19.000 -0.025 0.000 0.818 268 A HN 0.228 nan 8.150 nan 0.000 0.453 269 E N -0.176 120.020 120.200 -0.008 0.000 2.502 269 E HA -0.033 4.317 4.350 0.000 0.000 0.194 269 E C 0.918 177.522 176.600 0.008 0.000 1.062 269 E CA 0.240 56.637 56.400 -0.005 0.000 0.867 269 E CB 0.090 29.785 29.700 -0.008 0.000 0.888 269 E HN 0.697 nan 8.360 nan 0.000 0.510 270 E N 0.105 120.312 120.200 0.013 0.000 2.452 270 E HA 0.073 4.423 4.350 0.000 0.000 0.197 270 E C 1.418 178.041 176.600 0.038 0.000 1.022 270 E CA 0.008 56.421 56.400 0.022 0.000 0.890 270 E CB 0.411 30.119 29.700 0.014 0.000 0.918 270 E HN 0.069 nan 8.360 nan 0.000 0.496 271 R N 0.270 120.796 120.500 0.043 0.000 2.312 271 R HA 0.138 4.478 4.340 0.000 0.000 0.205 271 R C 0.075 176.456 176.300 0.136 0.000 0.904 271 R CA -0.291 55.851 56.100 0.071 0.000 1.052 271 R CB 0.345 30.675 30.300 0.050 0.000 1.014 271 R HN -0.021 nan 8.270 nan 0.000 0.503 272 L N 2.359 123.637 121.223 0.092 0.000 2.477 272 L HA 0.058 4.398 4.340 0.000 0.000 0.272 272 L C -0.365 176.596 176.870 0.152 0.000 1.157 272 L CA 0.085 54.971 54.840 0.077 0.000 0.889 272 L CB -0.192 41.870 42.059 0.005 0.000 1.158 272 L HN 0.053 nan 8.230 nan 0.000 0.473 273 Y N 2.722 123.053 120.300 0.052 0.000 2.598 273 Y HA 0.600 5.150 4.550 0.000 0.000 0.340 273 Y C -0.326 175.609 175.900 0.060 0.000 1.038 273 Y CA -1.452 56.680 58.100 0.053 0.000 1.100 273 Y CB 0.969 39.465 38.460 0.059 0.000 1.281 273 Y HN 0.502 nan 8.280 nan 0.000 0.488 274 N N 1.692 120.428 118.700 0.059 0.000 2.444 274 N HA 0.350 5.090 4.740 0.000 0.000 0.271 274 N C -0.839 174.660 175.510 -0.018 0.000 1.069 274 N CA 0.016 53.045 53.050 -0.035 0.000 0.965 274 N CB 1.771 40.270 38.487 0.020 0.000 1.092 274 N HN 0.831 nan 8.380 nan 0.000 0.476 275 T N 0.102 114.578 114.554 -0.130 0.000 2.792 275 T HA 0.228 4.578 4.350 0.000 0.000 0.303 275 T C -1.653 172.968 174.700 -0.131 0.000 1.310 275 T CA -0.632 61.420 62.100 -0.080 0.000 1.007 275 T CB 1.617 70.423 68.868 -0.103 0.000 1.335 275 T HN 0.461 nan 8.240 nan 0.000 0.504 276 E N 1.693 121.821 120.200 -0.120 0.000 2.145 276 E HA 0.653 5.003 4.350 0.000 0.000 0.262 276 E C -1.382 175.064 176.600 -0.258 0.000 0.883 276 E CA -0.552 55.685 56.400 -0.271 0.000 0.748 276 E CB 1.231 30.738 29.700 -0.321 0.000 1.140 276 E HN 0.402 nan 8.360 nan 0.000 0.417 277 V N 3.261 122.997 119.914 -0.296 0.000 3.040 277 V HA 0.252 4.372 4.120 0.000 0.000 0.312 277 V C -0.631 175.346 176.094 -0.195 0.000 1.115 277 V CA -0.952 61.240 62.300 -0.179 0.000 0.998 277 V CB 2.155 33.861 31.823 -0.195 0.000 1.042 277 V HN 0.692 nan 8.190 nan 0.000 0.433 278 E N 2.189 122.342 120.200 -0.078 0.000 2.001 278 E HA 0.385 4.735 4.350 0.000 0.000 0.279 278 E C -0.934 175.592 176.600 -0.123 0.000 1.045 278 E CA -0.427 55.925 56.400 -0.078 0.000 0.833 278 E CB 0.659 30.363 29.700 0.007 0.000 1.077 278 E HN 0.456 nan 8.360 nan 0.000 0.397 279 I N 4.050 124.539 120.570 -0.134 0.000 2.441 279 I HA 0.082 4.252 4.170 0.000 0.000 0.287 279 I C -0.066 176.044 176.117 -0.011 0.000 1.049 279 I CA 0.342 61.590 61.300 -0.086 0.000 1.381 279 I CB 1.676 39.622 38.000 -0.090 0.000 1.409 279 I HN 0.462 nan 8.210 nan 0.000 0.523 280 T N 7.549 122.044 114.554 -0.097 0.000 3.155 280 T HA 0.432 4.782 4.350 0.000 0.000 0.384 280 T C -0.545 174.121 174.700 -0.057 0.000 1.351 280 T CA -0.381 61.666 62.100 -0.089 0.000 1.198 280 T CB 0.099 68.822 68.868 -0.242 0.000 1.106 280 T HN 0.240 nan 8.240 nan 0.000 0.564 281 L N 4.850 126.021 121.223 -0.087 0.000 2.296 281 L HA 0.602 4.942 4.340 0.000 0.000 0.286 281 L C -2.793 174.021 176.870 -0.094 0.000 1.023 281 L CA -2.255 52.520 54.840 -0.109 0.000 0.812 281 L CB 1.306 43.288 42.059 -0.128 0.000 1.223 281 L HN 0.161 nan 8.230 nan 0.000 0.421 282 P HA 0.196 nan 4.420 nan 0.000 0.275 282 P C -1.232 176.163 177.300 0.159 0.000 1.227 282 P CA -0.303 62.836 63.100 0.064 0.000 0.781 282 P CB 0.499 32.242 31.700 0.071 0.000 0.906 283 K N 2.584 123.029 120.400 0.075 0.000 2.258 283 K HA 0.500 4.820 4.320 0.000 0.000 0.264 283 K C -0.136 176.596 176.600 0.219 0.000 1.007 283 K CA 0.155 56.485 56.287 0.073 0.000 0.941 283 K CB 0.113 32.604 32.500 -0.014 0.000 0.966 283 K HN 0.496 nan 8.250 nan 0.000 0.480 284 F N -1.684 118.227 119.950 -0.065 0.000 2.672 284 F HA 0.502 5.029 4.527 -0.000 0.000 0.311 284 F C -1.444 174.270 175.800 -0.143 0.000 1.113 284 F CA -1.208 56.736 58.000 -0.093 0.000 0.996 284 F CB 1.329 40.275 39.000 -0.089 0.000 1.286 284 F HN 0.186 nan 8.300 nan 0.000 0.441 285 K N 3.917 124.320 120.400 0.005 0.000 2.378 285 K HA 0.804 5.124 4.320 0.000 0.000 0.252 285 K C -1.578 175.009 176.600 -0.021 0.000 0.931 285 K CA -0.771 55.427 56.287 -0.148 0.000 0.794 285 K CB 2.932 35.442 32.500 0.017 0.000 1.181 285 K HN 0.742 nan 8.250 nan 0.000 0.425 286 I N 2.364 122.841 120.570 -0.153 0.000 2.534 286 I HA 0.175 4.345 4.170 0.000 0.000 0.288 286 I C -0.880 175.305 176.117 0.114 0.000 1.077 286 I CA -0.770 60.556 61.300 0.044 0.000 1.051 286 I CB 2.220 40.295 38.000 0.125 0.000 1.234 286 I HN 0.604 nan 8.210 nan 0.000 0.425 287 E N 3.846 124.215 120.200 0.281 0.000 2.207 287 E HA 0.520 4.870 4.350 0.000 0.000 0.250 287 E C -1.208 175.505 176.600 0.188 0.000 0.890 287 E CA -0.667 55.948 56.400 0.359 0.000 0.749 287 E CB 1.539 31.467 29.700 0.379 0.000 1.193 287 E HN 0.330 nan 8.360 nan 0.000 0.423 288 T N 2.513 117.161 114.554 0.157 0.000 2.779 288 T HA 0.341 4.691 4.350 0.000 0.000 0.280 288 T C -0.458 174.297 174.700 0.093 0.000 0.987 288 T CA -0.654 61.511 62.100 0.108 0.000 0.966 288 T CB 1.531 70.458 68.868 0.098 0.000 0.933 288 T HN 0.374 nan 8.240 nan 0.000 0.442 289 T N 3.718 118.313 114.554 0.068 0.000 2.853 289 T HA 0.375 4.725 4.350 0.000 0.000 0.317 289 T C 0.234 174.959 174.700 0.043 0.000 1.059 289 T CA -0.515 61.619 62.100 0.057 0.000 0.954 289 T CB 0.484 69.378 68.868 0.043 0.000 0.994 289 T HN 0.460 nan 8.240 nan 0.000 0.479 290 T N 2.809 117.392 114.554 0.049 0.000 2.837 290 T HA 0.224 4.574 4.350 0.000 0.000 0.285 290 T C 0.087 174.801 174.700 0.023 0.000 0.984 290 T CA -0.626 61.495 62.100 0.035 0.000 1.049 290 T CB 1.029 69.927 68.868 0.051 0.000 0.947 290 T HN 0.432 nan 8.240 nan 0.000 0.472 291 D N 3.072 123.469 120.400 -0.006 0.000 2.453 291 D HA 0.168 4.808 4.640 0.000 0.000 0.223 291 D C 1.187 177.454 176.300 -0.055 0.000 1.183 291 D CA -0.299 53.680 54.000 -0.034 0.000 0.933 291 D CB 0.087 40.852 40.800 -0.057 0.000 1.038 291 D HN 0.431 nan 8.370 nan 0.000 0.513 292 L N 2.854 124.065 121.223 -0.020 0.000 2.265 292 L HA -0.135 4.205 4.340 0.000 0.000 0.215 292 L C 2.372 179.136 176.870 -0.178 0.000 1.117 292 L CA 0.818 55.655 54.840 -0.005 0.000 0.782 292 L CB -0.154 41.971 42.059 0.109 0.000 0.914 292 L HN 0.361 nan 8.230 nan 0.000 0.441 293 K N 0.631 120.822 120.400 -0.348 0.000 2.002 293 K HA -0.251 4.069 4.320 0.000 0.000 0.209 293 K C 2.106 178.321 176.600 -0.641 0.000 1.048 293 K CA 1.767 57.511 56.287 -0.906 0.000 0.930 293 K CB -0.064 32.084 32.500 -0.588 0.000 0.714 293 K HN 0.280 nan 8.250 nan 0.000 0.438 294 E N 0.283 120.286 120.200 -0.327 0.000 2.031 294 E HA -0.173 4.177 4.350 0.000 0.000 0.193 294 E C 1.949 178.449 176.600 -0.167 0.000 0.994 294 E CA 1.600 57.875 56.400 -0.209 0.000 0.800 294 E CB -0.006 29.613 29.700 -0.134 0.000 0.752 294 E HN 0.171 nan 8.360 nan 0.000 0.447 295 V N 1.742 121.575 119.914 -0.135 0.000 2.237 295 V HA -0.284 3.836 4.120 0.000 0.000 0.245 295 V C 2.643 178.686 176.094 -0.085 0.000 1.046 295 V CA 1.807 64.053 62.300 -0.091 0.000 1.007 295 V CB -0.552 31.241 31.823 -0.049 0.000 0.638 295 V HN 0.350 nan 8.190 nan 0.000 0.445 296 L N -0.241 120.945 121.223 -0.061 0.000 2.083 296 L HA -0.152 4.188 4.340 0.000 0.000 0.209 296 L C 2.568 179.458 176.870 0.034 0.000 1.083 296 L CA 1.611 56.474 54.840 0.038 0.000 0.752 296 L CB -0.696 41.518 42.059 0.259 0.000 0.899 296 L HN 0.302 nan 8.230 nan 0.000 0.433 297 S N -0.191 115.464 115.700 -0.075 0.000 2.442 297 S HA -0.091 4.379 4.470 0.000 0.000 0.236 297 S C 1.449 176.033 174.600 -0.026 0.000 1.007 297 S CA 0.828 59.012 58.200 -0.027 0.000 0.965 297 S CB -0.235 62.887 63.200 -0.130 0.000 0.773 297 S HN 0.423 nan 8.310 nan 0.000 0.504 298 N N 0.444 119.110 118.700 -0.057 0.000 2.314 298 N HA 0.256 4.996 4.740 0.000 0.000 0.200 298 N C 0.370 175.845 175.510 -0.058 0.000 1.135 298 N CA 0.258 53.275 53.050 -0.054 0.000 0.835 298 N CB 0.262 38.709 38.487 -0.066 0.000 0.989 298 N HN 0.441 nan 8.380 nan 0.000 0.478 299 M N -0.800 118.766 119.600 -0.056 0.000 2.414 299 M HA 0.160 4.640 4.480 0.000 0.000 0.357 299 M C -0.653 175.628 176.300 -0.031 0.000 1.059 299 M CA -0.046 55.201 55.300 -0.089 0.000 0.959 299 M CB 0.239 32.715 32.600 -0.207 0.000 1.522 299 M HN -0.134 nan 8.290 nan 0.000 0.551 300 N N 1.586 120.291 118.700 0.009 0.000 2.858 300 N HA -0.102 4.638 4.740 0.000 0.000 0.247 300 N C -1.202 174.355 175.510 0.078 0.000 1.092 300 N CA 0.400 53.472 53.050 0.037 0.000 0.675 300 N CB -0.975 37.526 38.487 0.024 0.000 0.959 300 N HN 0.393 nan 8.380 nan 0.000 0.558 301 I N 0.358 121.003 120.570 0.125 0.000 2.787 301 I HA 0.101 4.271 4.170 0.000 0.000 0.275 301 I C 0.811 177.114 176.117 0.310 0.000 1.371 301 I CA -0.443 60.972 61.300 0.193 0.000 0.949 301 I CB 0.750 38.905 38.000 0.257 0.000 1.407 301 I HN 0.201 nan 8.210 nan 0.000 0.557 302 K N 1.702 122.228 120.400 0.209 0.000 2.370 302 K HA 0.253 4.573 4.320 0.000 0.000 0.194 302 K C 1.324 178.042 176.600 0.196 0.000 1.070 302 K CA -0.116 56.319 56.287 0.246 0.000 0.998 302 K CB 0.375 32.950 32.500 0.125 0.000 0.911 302 K HN 0.180 nan 8.250 nan 0.000 0.533 303 K N 0.957 121.411 120.400 0.090 0.000 2.283 303 K HA -0.029 4.291 4.320 0.000 0.000 0.202 303 K C 1.908 178.485 176.600 -0.039 0.000 1.048 303 K CA 0.573 56.878 56.287 0.030 0.000 0.948 303 K CB -0.067 32.439 32.500 0.011 0.000 0.742 303 K HN 0.027 nan 8.250 nan 0.000 0.458 304 L N 0.173 121.301 121.223 -0.158 0.000 2.056 304 L HA -0.086 4.254 4.340 0.000 0.000 0.207 304 L C 0.903 177.515 176.870 -0.429 0.000 1.078 304 L CA 1.693 56.282 54.840 -0.417 0.000 0.749 304 L CB -0.117 41.472 42.059 -0.782 0.000 0.901 304 L HN 0.034 nan 8.230 nan 0.000 0.433 305 F N -0.741 119.209 119.950 0.000 0.000 2.798 305 F HA 0.345 4.872 4.527 -0.000 0.000 0.291 305 F C 0.287 176.080 175.800 -0.011 0.000 1.174 305 F CA -0.363 57.633 58.000 -0.007 0.000 1.392 305 F CB -0.604 38.393 39.000 -0.005 0.000 0.966 305 F HN -0.184 nan 8.300 nan 0.000 0.509 306 T N 0.989 115.604 114.554 0.102 0.000 2.879 306 T HA 0.313 4.663 4.350 0.000 0.000 0.290 306 T C -2.760 171.954 174.700 0.024 0.000 0.993 306 T CA -1.800 60.339 62.100 0.065 0.000 0.975 306 T CB 2.173 71.079 68.868 0.064 0.000 0.981 306 T HN -0.272 nan 8.240 nan 0.000 0.439 307 P HA 0.247 nan 4.420 nan 0.000 0.267 307 P C 1.080 178.381 177.300 0.002 0.000 1.209 307 P CA 0.860 63.963 63.100 0.005 0.000 0.763 307 P CB 0.412 32.115 31.700 0.005 0.000 0.816 308 G N 3.143 111.941 108.800 -0.003 0.000 2.220 308 G HA2 -0.347 3.613 3.960 0.000 0.000 0.269 308 G HA3 -0.347 3.613 3.960 0.000 0.000 0.269 308 G C 0.931 175.829 174.900 -0.003 0.000 0.977 308 G CA 0.496 45.594 45.100 -0.004 0.000 0.634 308 G HN 0.681 nan 8.290 nan 0.000 0.539 309 A N -0.542 122.277 122.820 -0.002 0.000 2.167 309 A HA 0.789 5.109 4.320 0.000 0.000 0.208 309 A C 2.490 180.068 177.584 -0.010 0.000 1.198 309 A CA 1.581 53.618 52.037 -0.000 0.000 0.863 309 A CB -0.394 18.611 19.000 0.009 0.000 0.904 309 A HN 1.587 nan 8.150 nan 0.000 0.484 310 A N 0.139 122.946 122.820 -0.022 0.000 1.855 310 A HA 0.021 4.341 4.320 0.000 0.000 0.215 310 A C 1.273 178.833 177.584 -0.040 0.000 1.191 310 A CA 1.138 53.146 52.037 -0.048 0.000 0.613 310 A CB -0.326 18.634 19.000 -0.067 0.000 0.829 310 A HN 0.459 nan 8.150 nan 0.000 0.442 311 R N -2.421 118.060 120.500 -0.031 0.000 3.261 311 R HA -0.147 4.193 4.340 0.000 0.000 0.257 311 R C -1.035 175.240 176.300 -0.041 0.000 1.014 311 R CA 0.424 56.506 56.100 -0.029 0.000 0.681 311 R CB -2.301 27.989 30.300 -0.018 0.000 1.155 311 R HN 0.318 nan 8.270 nan 0.000 0.424 312 L N 1.729 122.924 121.223 -0.047 0.000 2.727 312 L HA 0.103 4.443 4.340 0.000 0.000 0.237 312 L C 1.249 178.088 176.870 -0.052 0.000 1.370 312 L CA 0.850 55.656 54.840 -0.057 0.000 1.248 312 L CB 0.138 42.161 42.059 -0.059 0.000 1.556 312 L HN 0.183 nan 8.230 nan 0.000 0.420 313 E N -0.993 119.174 120.200 -0.054 0.000 2.489 313 E HA 0.021 4.371 4.350 0.000 0.000 0.193 313 E C 0.902 177.458 176.600 -0.074 0.000 1.057 313 E CA 0.125 56.493 56.400 -0.053 0.000 0.866 313 E CB 0.251 29.922 29.700 -0.048 0.000 0.916 313 E HN 0.423 nan 8.360 nan 0.000 0.500 314 N N -0.118 118.526 118.700 -0.094 0.000 2.273 314 N HA 0.076 4.816 4.740 0.000 0.000 0.192 314 N C 1.308 176.757 175.510 -0.102 0.000 1.132 314 N CA 0.048 53.014 53.050 -0.140 0.000 0.887 314 N CB 0.325 38.694 38.487 -0.196 0.000 1.048 314 N HN 0.123 nan 8.380 nan 0.000 0.490 315 L N 0.526 121.709 121.223 -0.067 0.000 2.109 315 L HA 0.123 4.463 4.340 0.000 0.000 0.207 315 L C 0.111 176.973 176.870 -0.014 0.000 1.086 315 L CA 0.851 55.669 54.840 -0.038 0.000 0.760 315 L CB 0.091 42.121 42.059 -0.048 0.000 0.910 315 L HN 0.012 nan 8.230 nan 0.000 0.437 316 L N -0.857 120.354 121.223 -0.021 0.000 2.375 316 L HA 0.186 4.526 4.340 0.000 0.000 0.268 316 L C 1.157 178.028 176.870 0.001 0.000 1.058 316 L CA -0.617 54.219 54.840 -0.007 0.000 0.803 316 L CB 0.647 42.700 42.059 -0.010 0.000 1.212 316 L HN -0.129 nan 8.230 nan 0.000 0.451 317 K N 0.733 121.140 120.400 0.012 0.000 2.076 317 K HA -0.070 4.250 4.320 0.000 0.000 0.204 317 K C 1.768 178.372 176.600 0.007 0.000 1.051 317 K CA 1.814 58.113 56.287 0.020 0.000 0.949 317 K CB -0.045 32.467 32.500 0.021 0.000 0.726 317 K HN 0.890 nan 8.250 nan 0.000 0.443 318 T N -1.100 113.454 114.554 0.001 0.000 3.113 318 T HA 0.069 4.419 4.350 0.000 0.000 0.256 318 T C 0.141 174.836 174.700 -0.010 0.000 1.131 318 T CA -0.027 62.072 62.100 -0.003 0.000 1.074 318 T CB -0.211 68.657 68.868 -0.001 0.000 0.944 318 T HN 0.219 nan 8.240 nan 0.000 0.516 319 K N 1.300 121.690 120.400 -0.017 0.000 3.393 319 K HA -0.169 4.151 4.320 0.000 0.000 0.272 319 K C -0.117 176.471 176.600 -0.019 0.000 1.004 319 K CA 0.482 56.754 56.287 -0.025 0.000 0.764 319 K CB -1.428 31.055 32.500 -0.028 0.000 1.373 319 K HN 0.755 nan 8.250 nan 0.000 0.458 320 E N 0.325 120.516 120.200 -0.015 0.000 2.285 320 E HA 0.319 4.669 4.350 0.000 0.000 0.254 320 E C -0.588 176.005 176.600 -0.012 0.000 1.011 320 E CA -0.695 55.699 56.400 -0.010 0.000 0.873 320 E CB 1.580 31.277 29.700 -0.005 0.000 1.229 320 E HN 0.161 nan 8.360 nan 0.000 0.422 321 S N 1.277 116.972 115.700 -0.008 0.000 2.509 321 S HA 0.293 4.763 4.470 0.000 0.000 0.287 321 S C -0.808 173.787 174.600 -0.007 0.000 1.248 321 S CA -0.210 57.985 58.200 -0.008 0.000 1.089 321 S CB -0.378 62.819 63.200 -0.004 0.000 0.900 321 S HN 0.342 nan 8.310 nan 0.000 0.496 322 L N 4.632 125.847 121.223 -0.014 0.000 2.582 322 L HA 0.777 5.117 4.340 0.000 0.000 0.257 322 L C -0.497 176.357 176.870 -0.027 0.000 0.974 322 L CA 0.119 54.950 54.840 -0.015 0.000 0.851 322 L CB 2.080 44.131 42.059 -0.014 0.000 1.424 322 L HN 0.794 nan 8.230 nan 0.000 0.412 323 T N 0.846 115.383 114.554 -0.029 0.000 2.769 323 T HA 0.681 5.031 4.350 0.000 0.000 0.306 323 T C -1.575 173.103 174.700 -0.038 0.000 1.400 323 T CA -0.473 61.602 62.100 -0.042 0.000 1.007 323 T CB 0.976 69.834 68.868 -0.017 0.000 1.392 323 T HN 0.435 nan 8.240 nan 0.000 0.500 324 V N 2.504 122.387 119.914 -0.051 0.000 2.509 324 V HA 0.375 4.495 4.120 0.000 0.000 0.284 324 V C 0.323 176.482 176.094 0.108 0.000 1.047 324 V CA -0.034 62.272 62.300 0.010 0.000 0.952 324 V CB 1.393 33.180 31.823 -0.060 0.000 0.988 324 V HN 1.041 nan 8.190 nan 0.000 0.469 325 D N 1.901 122.334 120.400 0.055 0.000 2.379 325 D HA 0.443 5.083 4.640 0.000 0.000 0.218 325 D C 0.479 176.803 176.300 0.040 0.000 1.006 325 D CA 0.924 54.930 54.000 0.011 0.000 0.893 325 D CB 0.493 41.218 40.800 -0.124 0.000 1.019 325 D HN 0.721 nan 8.370 nan 0.000 0.503 326 A N -0.028 122.836 122.820 0.073 0.000 2.556 326 A HA 0.859 5.180 4.320 0.000 0.000 0.294 326 A C -1.643 176.036 177.584 0.157 0.000 1.091 326 A CA -0.487 51.594 52.037 0.074 0.000 0.704 326 A CB 1.807 20.820 19.000 0.021 0.000 1.300 326 A HN 0.098 nan 8.150 nan 0.000 0.406 327 A N 1.361 124.257 122.820 0.127 0.000 2.604 327 A HA 0.611 4.931 4.320 0.000 0.000 0.285 327 A C -1.030 176.614 177.584 0.099 0.000 1.095 327 A CA -0.152 51.987 52.037 0.171 0.000 0.842 327 A CB 0.042 19.228 19.000 0.310 0.000 1.385 327 A HN 0.733 nan 8.150 nan 0.000 0.404 328 I N 0.923 121.555 120.570 0.104 0.000 2.648 328 I HA 0.587 4.757 4.170 0.000 0.000 0.304 328 I C 0.067 176.246 176.117 0.103 0.000 1.009 328 I CA -0.689 60.661 61.300 0.083 0.000 1.114 328 I CB 2.224 40.267 38.000 0.072 0.000 1.293 328 I HN 0.743 nan 8.210 nan 0.000 0.449 329 Q N 4.952 124.808 119.800 0.092 0.000 2.274 329 Q HA 0.399 4.739 4.340 0.000 0.000 0.268 329 Q C -1.532 174.527 176.000 0.097 0.000 1.015 329 Q CA -0.823 55.044 55.803 0.107 0.000 0.775 329 Q CB 2.270 31.078 28.738 0.117 0.000 1.256 329 Q HN 0.553 nan 8.270 nan 0.000 0.442 330 K N 2.244 122.707 120.400 0.103 0.000 2.413 330 K HA 0.779 5.099 4.320 0.000 0.000 0.257 330 K C -1.749 174.925 176.600 0.124 0.000 0.946 330 K CA -0.366 55.982 56.287 0.103 0.000 0.823 330 K CB 1.766 34.316 32.500 0.084 0.000 1.109 330 K HN 0.619 nan 8.250 nan 0.000 0.427 331 A N 3.653 126.555 122.820 0.137 0.000 2.365 331 A HA 0.716 5.036 4.320 0.000 0.000 0.318 331 A C -1.791 175.921 177.584 0.212 0.000 1.091 331 A CA -0.590 51.527 52.037 0.133 0.000 0.763 331 A CB 0.695 19.744 19.000 0.081 0.000 1.248 331 A HN 0.669 nan 8.150 nan 0.000 0.442 332 F N 3.007 122.967 119.950 0.018 0.000 2.659 332 F HA 0.532 5.060 4.527 0.000 0.000 0.342 332 F C -0.745 175.000 175.800 -0.092 0.000 1.168 332 F CA -0.811 57.210 58.000 0.034 0.000 1.003 332 F CB 0.921 40.009 39.000 0.147 0.000 1.267 332 F HN 0.615 nan 8.300 nan 0.000 0.463 333 I N 4.458 124.604 120.570 -0.706 0.000 2.566 333 I HA 0.474 4.644 4.170 0.000 0.000 0.303 333 I C -1.046 174.499 176.117 -0.953 0.000 0.983 333 I CA -0.330 60.578 61.300 -0.654 0.000 1.235 333 I CB 1.468 39.251 38.000 -0.362 0.000 1.386 333 I HN 0.719 nan 8.210 nan 0.000 0.494 334 E N 5.292 125.085 120.200 -0.677 0.000 2.317 334 E HA 0.382 4.732 4.350 0.000 0.000 0.270 334 E C -1.926 174.376 176.600 -0.497 0.000 0.899 334 E CA -0.535 55.516 56.400 -0.581 0.000 0.814 334 E CB 2.036 31.516 29.700 -0.366 0.000 1.296 334 E HN 0.398 nan 8.360 nan 0.000 0.404 335 V N 5.226 124.786 119.914 -0.590 0.000 2.378 335 V HA 0.447 4.567 4.120 0.000 0.000 0.288 335 V C -0.262 175.679 176.094 -0.255 0.000 1.016 335 V CA -0.667 61.336 62.300 -0.496 0.000 0.840 335 V CB 1.074 32.340 31.823 -0.929 0.000 0.994 335 V HN 0.715 nan 8.190 nan 0.000 0.431 336 N N 3.216 121.859 118.700 -0.095 0.000 3.343 336 N HA 0.396 5.136 4.740 0.000 0.000 0.330 336 N C 0.319 175.921 175.510 0.154 0.000 1.560 336 N CA -0.918 52.125 53.050 -0.011 0.000 0.752 336 N CB 0.849 39.320 38.487 -0.028 0.000 1.863 336 N HN 0.203 nan 8.380 nan 0.000 0.636 337 E N -0.144 120.135 120.200 0.132 0.000 2.358 337 E HA 0.041 4.391 4.350 0.000 0.000 0.195 337 E C -0.531 176.296 176.600 0.378 0.000 1.010 337 E CA 0.403 56.970 56.400 0.278 0.000 0.856 337 E CB -0.213 29.589 29.700 0.170 0.000 0.795 337 E HN 0.535 nan 8.360 nan 0.000 0.504 338 E N 0.302 120.634 120.200 0.220 0.000 2.653 338 E HA 0.181 4.531 4.350 0.000 0.000 0.264 338 E C 0.472 177.205 176.600 0.222 0.000 0.949 338 E CA 0.676 57.166 56.400 0.149 0.000 0.953 338 E CB 0.453 30.167 29.700 0.023 0.000 0.925 338 E HN 0.298 nan 8.360 nan 0.000 0.475 339 G N 0.924 109.827 108.800 0.173 0.000 2.539 339 G HA2 0.536 4.496 3.960 0.000 0.000 0.138 339 G HA3 0.536 4.496 3.960 0.000 0.000 0.138 339 G C -1.538 173.431 174.900 0.115 0.000 1.148 339 G CA -0.012 45.203 45.100 0.193 0.000 1.057 339 G HN 0.686 nan 8.290 nan 0.000 0.511 340 A N -1.625 121.259 122.820 0.107 0.000 2.470 340 A HA 0.856 5.176 4.320 0.000 0.000 0.271 340 A C 0.102 177.698 177.584 0.021 0.000 1.269 340 A CA 0.594 52.664 52.037 0.056 0.000 0.828 340 A CB 0.651 19.683 19.000 0.055 0.000 1.374 340 A HN 1.336 nan 8.150 nan 0.000 0.454 341 E N -1.576 118.627 120.200 0.004 0.000 2.305 341 E HA -0.117 4.233 4.350 0.000 0.000 0.242 341 E C 0.557 177.143 176.600 -0.022 0.000 1.143 341 E CA 0.859 57.245 56.400 -0.023 0.000 0.716 341 E CB -1.836 27.824 29.700 -0.066 0.000 1.255 341 E HN 2.448 nan 8.360 nan 0.000 0.391 342 A N -0.868 121.949 122.820 -0.004 0.000 5.351 342 A HA -0.194 4.126 4.320 0.000 0.000 0.289 342 A C 1.038 178.624 177.584 0.004 0.000 2.064 342 A CA 2.427 54.464 52.037 -0.001 0.000 0.716 342 A CB -1.773 17.222 19.000 -0.007 0.000 1.202 342 A HN 1.514 nan 8.150 nan 0.000 0.357 343 A N -3.312 119.508 122.820 0.000 0.000 2.377 343 A HA 0.849 5.169 4.320 0.000 0.000 0.174 343 A C 1.516 179.105 177.584 0.007 0.000 1.663 343 A CA 1.786 53.828 52.037 0.009 0.000 1.219 343 A CB -0.604 18.405 19.000 0.014 0.000 1.499 343 A HN 2.583 nan 8.150 nan 0.000 0.481 344 A N -0.563 122.255 122.820 -0.003 0.000 1.791 344 A HA 0.690 5.010 4.320 0.000 0.000 0.177 344 A C 1.362 178.939 177.584 -0.011 0.000 1.851 344 A CA 0.963 53.000 52.037 -0.001 0.000 1.130 344 A CB -0.678 18.325 19.000 0.005 0.000 0.958 344 A HN 1.275 nan 8.150 nan 0.000 0.637 345 A N 1.472 124.285 122.820 -0.012 0.000 2.988 345 A HA 0.315 4.635 4.320 0.000 0.000 0.288 345 A C 0.611 178.176 177.584 -0.031 0.000 1.385 345 A CA 0.315 52.343 52.037 -0.016 0.000 1.001 345 A CB -1.784 17.213 19.000 -0.005 0.000 1.071 345 A HN 0.745 nan 8.150 nan 0.000 0.608 346 N N 0.221 118.890 118.700 -0.051 0.000 2.659 346 N HA -0.126 4.614 4.740 0.000 0.000 0.199 346 N C 1.304 176.720 175.510 -0.156 0.000 1.116 346 N CA 0.684 53.682 53.050 -0.086 0.000 0.940 346 N CB -0.309 38.122 38.487 -0.094 0.000 0.962 346 N HN 0.486 nan 8.380 nan 0.000 0.451 347 A N 0.560 123.287 122.820 -0.156 0.000 2.977 347 A HA -0.135 4.185 4.320 0.000 0.000 0.202 347 A C 0.688 177.961 177.584 -0.518 0.000 0.949 347 A CA 1.289 53.153 52.037 -0.288 0.000 1.099 347 A CB -0.956 18.003 19.000 -0.069 0.000 0.716 347 A HN 0.353 nan 8.150 nan 0.000 0.540 348 F N -3.405 116.547 119.950 0.003 0.000 2.908 348 F HA 0.547 5.074 4.527 0.000 0.000 0.355 348 F C 2.052 177.853 175.800 0.001 0.000 1.367 348 F CA 0.004 58.004 58.000 0.001 0.000 1.086 348 F CB -0.206 38.796 39.000 0.003 0.000 1.702 348 F HN 0.421 nan 8.300 nan 0.000 0.463 349 G N 0.837 109.792 108.800 0.257 0.000 2.587 349 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 349 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 349 G C 0.434 175.387 174.900 0.089 0.000 1.240 349 G CA 0.977 46.153 45.100 0.127 0.000 0.794 349 G HN 0.423 nan 8.290 nan 0.000 0.580 350 I N -0.536 120.088 120.570 0.089 0.000 2.377 350 I HA 0.524 4.694 4.170 0.000 0.000 0.293 350 I C -0.802 175.370 176.117 0.092 0.000 0.987 350 I CA -1.108 60.231 61.300 0.064 0.000 1.185 350 I CB 2.235 40.262 38.000 0.045 0.000 1.341 350 I HN -0.219 nan 8.210 nan 0.000 0.455 351 V N 7.016 126.974 119.914 0.073 0.000 2.356 351 V HA 0.227 4.347 4.120 0.000 0.000 0.258 351 V C -1.832 174.306 176.094 0.074 0.000 1.065 351 V CA -1.098 61.252 62.300 0.084 0.000 0.935 351 V CB 0.008 31.856 31.823 0.043 0.000 1.061 351 V HN 0.692 nan 8.190 nan 0.000 0.484 352 P HA 0.196 nan 4.420 nan 0.000 0.271 352 P C 0.186 177.520 177.300 0.056 0.000 1.218 352 P CA -0.327 62.813 63.100 0.067 0.000 0.780 352 P CB 0.668 32.413 31.700 0.075 0.000 0.901 353 K N 0.565 120.986 120.400 0.035 0.000 2.627 353 K HA 0.109 4.429 4.320 0.000 0.000 0.212 353 K C 0.289 176.902 176.600 0.021 0.000 1.041 353 K CA -0.097 56.205 56.287 0.026 0.000 1.205 353 K CB -0.267 32.244 32.500 0.018 0.000 0.936 353 K HN 0.501 nan 8.250 nan 0.000 0.489 354 S N -0.072 115.646 115.700 0.029 0.000 2.632 354 S HA 0.323 4.793 4.470 0.000 0.000 0.267 354 S C -0.232 174.375 174.600 0.013 0.000 1.276 354 S CA -0.971 57.240 58.200 0.018 0.000 0.998 354 S CB 1.337 64.549 63.200 0.021 0.000 0.953 354 S HN 0.156 nan 8.310 nan 0.000 0.547 355 L N 1.955 123.171 121.223 -0.010 0.000 2.388 355 L HA 0.498 4.838 4.340 0.000 0.000 0.267 355 L C -1.973 174.850 176.870 -0.077 0.000 0.995 355 L CA -0.747 54.076 54.840 -0.029 0.000 0.864 355 L CB 0.568 42.610 42.059 -0.028 0.000 1.216 355 L HN 0.682 nan 8.230 nan 0.000 0.430 356 I N 5.356 125.859 120.570 -0.113 0.000 2.315 356 I HA 0.347 4.517 4.170 0.000 0.000 0.291 356 I C 0.102 175.904 176.117 -0.526 0.000 1.006 356 I CA -0.126 60.995 61.300 -0.298 0.000 1.265 356 I CB 1.382 39.203 38.000 -0.297 0.000 1.387 356 I HN 0.381 nan 8.210 nan 0.000 0.475 357 L N 6.844 127.777 121.223 -0.483 0.000 2.307 357 L HA 0.499 4.839 4.340 0.000 0.000 0.282 357 L C -0.903 175.636 176.870 -0.551 0.000 1.051 357 L CA -0.684 53.919 54.840 -0.394 0.000 0.804 357 L CB 0.895 42.851 42.059 -0.172 0.000 1.197 357 L HN 0.462 nan 8.230 nan 0.000 0.431 358 Y N 1.783 122.062 120.300 -0.034 0.000 2.549 358 Y HA 0.463 5.013 4.550 -0.000 0.000 0.339 358 Y C -2.000 173.869 175.900 -0.053 0.000 1.053 358 Y CA -2.941 55.132 58.100 -0.046 0.000 1.105 358 Y CB 0.452 38.874 38.460 -0.063 0.000 1.258 358 Y HN 0.441 nan 8.280 nan 0.000 0.478 359 P HA -0.008 nan 4.420 nan 0.000 0.264 359 P C -0.974 176.327 177.300 0.002 0.000 1.183 359 P CA 0.199 63.312 63.100 0.021 0.000 0.763 359 P CB 0.485 32.172 31.700 -0.023 0.000 0.807 360 E N 0.869 121.076 120.200 0.012 0.000 2.249 360 E HA 0.359 4.709 4.350 0.000 0.000 0.280 360 E C -0.778 175.803 176.600 -0.032 0.000 1.016 360 E CA -0.736 55.645 56.400 -0.033 0.000 0.830 360 E CB 1.083 30.808 29.700 0.042 0.000 1.081 360 E HN 0.086 nan 8.360 nan 0.000 0.395 361 V N 4.516 124.351 119.914 -0.131 0.000 2.380 361 V HA 0.110 4.230 4.120 0.000 0.000 0.286 361 V C -0.671 175.338 176.094 -0.141 0.000 1.015 361 V CA -0.697 61.581 62.300 -0.037 0.000 0.834 361 V CB 0.873 32.709 31.823 0.023 0.000 1.009 361 V HN 0.668 nan 8.190 nan 0.000 0.428 362 H N 5.824 124.915 119.070 0.034 0.000 2.594 362 H HA 0.348 4.904 4.556 0.000 0.000 0.304 362 H C -0.145 175.190 175.328 0.011 0.000 1.068 362 H CA -0.585 55.478 56.048 0.024 0.000 1.308 362 H CB 1.880 31.660 29.762 0.030 0.000 1.409 362 H HN 0.385 nan 8.280 nan 0.000 0.460 363 I N 4.370 124.971 120.570 0.051 0.000 2.571 363 I HA -0.067 4.103 4.170 0.000 0.000 0.282 363 I C 0.713 176.891 176.117 0.101 0.000 1.085 363 I CA -0.073 61.212 61.300 -0.023 0.000 1.677 363 I CB -1.079 36.770 38.000 -0.252 0.000 1.460 363 I HN 0.543 nan 8.210 nan 0.000 0.693 364 D N 2.961 123.394 120.400 0.055 0.000 2.434 364 D HA 0.081 4.721 4.640 0.000 0.000 0.232 364 D C 0.497 176.434 176.300 -0.604 0.000 1.166 364 D CA -0.250 53.655 54.000 -0.157 0.000 0.830 364 D CB 0.259 40.979 40.800 -0.133 0.000 0.960 364 D HN 0.510 nan 8.370 nan 0.000 0.497 365 R N -2.541 117.665 120.500 -0.490 0.000 2.692 365 R HA 0.526 4.866 4.340 0.000 0.000 0.269 365 R C -3.364 172.966 176.300 0.049 0.000 1.030 365 R CA -2.061 53.758 56.100 -0.468 0.000 0.882 365 R CB -0.220 30.025 30.300 -0.092 0.000 1.250 365 R HN -0.307 nan 8.270 nan 0.000 0.465 366 P HA -0.064 nan 4.420 nan 0.000 0.260 366 P C -1.201 176.287 177.300 0.313 0.000 1.172 366 P CA 0.548 63.826 63.100 0.296 0.000 0.760 366 P CB 0.032 31.834 31.700 0.170 0.000 0.773 367 F N 2.207 122.281 119.950 0.206 0.000 2.629 367 F HA 0.681 5.208 4.527 0.000 0.000 0.316 367 F C -1.388 174.559 175.800 0.244 0.000 1.081 367 F CA -1.770 56.346 58.000 0.194 0.000 0.954 367 F CB 1.022 40.120 39.000 0.165 0.000 1.337 367 F HN 0.193 nan 8.300 nan 0.000 0.474 368 Y N 2.983 123.456 120.300 0.287 0.000 2.360 368 Y HA 0.688 5.238 4.550 0.000 0.000 0.337 368 Y C -1.349 174.721 175.900 0.282 0.000 1.039 368 Y CA -1.821 56.347 58.100 0.113 0.000 1.109 368 Y CB 1.245 39.703 38.460 -0.004 0.000 1.201 368 Y HN 0.686 nan 8.280 nan 0.000 0.458 369 F N 2.356 121.995 119.950 -0.518 0.000 2.664 369 F HA 0.823 5.350 4.527 0.000 0.000 0.329 369 F C -1.264 174.147 175.800 -0.648 0.000 1.090 369 F CA -1.154 56.650 58.000 -0.326 0.000 0.978 369 F CB 1.882 40.978 39.000 0.161 0.000 1.378 369 F HN 0.576 nan 8.300 nan 0.000 0.495 370 E N 1.426 121.593 120.200 -0.055 0.000 2.552 370 E HA 0.313 4.663 4.350 0.000 0.000 0.297 370 E C -2.516 173.981 176.600 -0.171 0.000 1.038 370 E CA -0.811 55.478 56.400 -0.186 0.000 0.856 370 E CB 2.131 31.623 29.700 -0.346 0.000 1.222 370 E HN 0.963 nan 8.360 nan 0.000 0.422 371 L N 3.112 124.016 121.223 -0.531 0.000 2.265 371 L HA 0.478 4.818 4.340 0.000 0.000 0.288 371 L C -0.674 175.884 176.870 -0.520 0.000 1.058 371 L CA -0.083 54.347 54.840 -0.683 0.000 0.809 371 L CB 0.627 41.730 42.059 -1.594 0.000 1.179 371 L HN 0.484 nan 8.230 nan 0.000 0.429 372 K N 5.692 125.937 120.400 -0.259 0.000 2.300 372 K HA 0.381 4.701 4.320 0.000 0.000 0.264 372 K C -0.582 175.927 176.600 -0.151 0.000 1.083 372 K CA -0.134 56.038 56.287 -0.191 0.000 0.958 372 K CB 0.332 32.772 32.500 -0.100 0.000 1.318 372 K HN 0.547 nan 8.250 nan 0.000 0.448 373 I N 4.072 124.519 120.570 -0.206 0.000 2.206 373 I HA 0.047 4.217 4.170 0.000 0.000 0.292 373 I C -0.544 175.505 176.117 -0.113 0.000 1.156 373 I CA 0.078 61.298 61.300 -0.133 0.000 1.356 373 I CB -0.670 37.247 38.000 -0.139 0.000 1.494 373 I HN 0.817 nan 8.210 nan 0.000 0.601 374 D N 4.601 124.960 120.400 -0.068 0.000 3.729 374 D HA -0.141 4.499 4.640 0.000 0.000 0.242 374 D C 1.188 177.448 176.300 -0.068 0.000 1.091 374 D CA 1.231 55.201 54.000 -0.050 0.000 1.096 374 D CB -0.344 40.437 40.800 -0.031 0.000 0.901 374 D HN 0.958 nan 8.370 nan 0.000 0.416 375 G N 1.890 110.653 108.800 -0.062 0.000 2.220 375 G HA2 -0.302 3.658 3.960 0.000 0.000 0.269 375 G HA3 -0.302 3.658 3.960 0.000 0.000 0.269 375 G C 0.522 175.372 174.900 -0.083 0.000 0.977 375 G CA 0.388 45.453 45.100 -0.058 0.000 0.634 375 G HN 1.070 nan 8.290 nan 0.000 0.539 376 I N 0.990 121.477 120.570 -0.138 0.000 2.468 376 I HA 0.482 4.652 4.170 0.000 0.000 0.285 376 I C -2.582 173.378 176.117 -0.262 0.000 1.039 376 I CA -2.810 58.374 61.300 -0.193 0.000 1.074 376 I CB 2.592 40.432 38.000 -0.266 0.000 1.228 376 I HN -0.102 nan 8.210 nan 0.000 0.436 377 P HA 0.169 nan 4.420 nan 0.000 0.274 377 P C -0.011 177.138 177.300 -0.251 0.000 1.291 377 P CA -0.211 62.753 63.100 -0.226 0.000 0.815 377 P CB 1.185 32.816 31.700 -0.115 0.000 0.897 378 M N 4.206 123.565 119.600 -0.402 0.000 2.419 378 M HA 0.090 4.570 4.480 0.000 0.000 0.264 378 M C 0.251 176.596 176.300 0.075 0.000 1.082 378 M CA 1.457 56.619 55.300 -0.229 0.000 1.119 378 M CB -0.260 32.200 32.600 -0.233 0.000 1.398 378 M HN 0.387 nan 8.290 nan 0.000 0.453 379 F N -2.297 117.657 119.950 0.007 0.000 2.807 379 F HA 0.504 5.031 4.527 0.000 0.000 0.316 379 F C -1.095 174.696 175.800 -0.015 0.000 1.162 379 F CA -1.867 56.160 58.000 0.045 0.000 0.910 379 F CB 0.401 39.436 39.000 0.058 0.000 1.314 379 F HN 0.076 nan 8.300 nan 0.000 0.454 380 N N -0.337 118.519 118.700 0.259 0.000 3.449 380 N HA 0.781 5.521 4.740 0.000 0.000 0.312 380 N C -0.752 174.558 175.510 -0.334 0.000 1.582 380 N CA -0.562 52.392 53.050 -0.160 0.000 0.850 380 N CB 1.850 40.201 38.487 -0.225 0.000 1.822 380 N HN 1.547 nan 8.380 nan 0.000 0.577 381 G N -0.408 107.907 108.800 -0.809 0.000 2.367 381 G HA2 0.324 4.284 3.960 0.000 0.000 0.272 381 G HA3 0.324 4.284 3.960 0.000 0.000 0.272 381 G C -2.233 172.374 174.900 -0.488 0.000 1.271 381 G CA -0.501 44.321 45.100 -0.464 0.000 0.893 381 G HN 0.940 nan 8.290 nan 0.000 0.485 382 K N -1.514 118.814 120.400 -0.120 0.000 2.546 382 K HA 0.720 5.040 4.320 0.000 0.000 0.264 382 K C -1.733 174.833 176.600 -0.056 0.000 0.937 382 K CA -0.976 55.304 56.287 -0.012 0.000 0.833 382 K CB 2.527 35.098 32.500 0.119 0.000 1.378 382 K HN 0.632 nan 8.250 nan 0.000 0.432 383 V N 4.042 123.688 119.914 -0.448 0.000 2.349 383 V HA 0.218 4.338 4.120 0.000 0.000 0.284 383 V C 0.910 176.798 176.094 -0.343 0.000 1.014 383 V CA -0.673 61.277 62.300 -0.584 0.000 0.826 383 V CB 0.767 31.835 31.823 -1.258 0.000 1.009 383 V HN 0.922 nan 8.190 nan 0.000 0.431 384 I N 0.837 121.337 120.570 -0.116 0.000 3.228 384 I HA 0.430 4.600 4.170 0.000 0.000 0.279 384 I C 0.638 176.831 176.117 0.126 0.000 1.221 384 I CA 0.774 62.109 61.300 0.059 0.000 1.458 384 I CB 0.482 38.511 38.000 0.048 0.000 1.105 384 I HN 0.662 nan 8.210 nan 0.000 0.445 385 E N 1.642 121.778 120.200 -0.107 0.000 2.539 385 E HA 0.371 4.721 4.350 0.000 0.000 0.332 385 E C -2.630 173.788 176.600 -0.302 0.000 0.910 385 E CA -1.472 54.783 56.400 -0.242 0.000 0.785 385 E CB 1.331 31.007 29.700 -0.041 0.000 1.406 385 E HN 0.001 nan 8.360 nan 0.000 0.391 386 P HA 0.000 nan 4.420 nan 0.000 0.216 386 P CA 0.000 62.955 63.100 -0.242 0.000 0.800 386 P CB 0.000 31.536 31.700 -0.274 0.000 0.726