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 3ai3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDMGISGKVA VITGSSSGIG LAIAEGFAKE GAHIVLVARQ VDRLHEAARS DATA SEQUENCE LKEKFGVRVL EVAVDVATPE GVDAVVESVR SSFGGADILV NNAGTGSNET DATA SEQUENCE IMEAADEKWQ FYWELLVMAA VRLARGLVPG MRARGGGAII HNASICAVQP DATA SEQUENCE LWYEPIYNVT KAALMMFSKT LATEVIKDNI RVNCINPGLI LTPDWIKTAK DATA SEQUENCE ELTKDNGGDW KGYLQSVADE HAPIKRFASP EELANFFVFL CSERATYSVG DATA SEQUENCE SAYFVDGGML KTL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 D N 4.633 125.041 120.400 0.013 0.000 2.383 2 D HA 0.192 4.832 4.640 0.000 0.000 0.252 2 D C 0.729 177.030 176.300 0.003 0.000 1.166 2 D CA 0.061 54.064 54.000 0.006 0.000 0.879 2 D CB 0.941 41.742 40.800 0.001 0.000 1.164 2 D HN 0.629 nan 8.370 nan 0.000 0.462 3 M N 2.432 122.031 119.600 -0.002 0.000 2.476 3 M HA 0.148 4.628 4.480 0.000 0.000 0.262 3 M C 1.513 177.796 176.300 -0.027 0.000 1.111 3 M CA 0.731 56.023 55.300 -0.014 0.000 1.127 3 M CB -0.865 31.733 32.600 -0.003 0.000 1.376 3 M HN 0.719 nan 8.290 nan 0.000 0.465 4 G N 2.462 111.250 108.800 -0.021 0.000 2.198 4 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 4 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 4 G C 0.604 175.485 174.900 -0.030 0.000 1.025 4 G CA 0.653 45.737 45.100 -0.025 0.000 0.769 4 G HN 0.659 nan 8.290 nan 0.000 0.507 5 I N -2.323 118.232 120.570 -0.026 0.000 4.009 5 I HA 0.545 4.715 4.170 0.000 0.000 0.331 5 I C 0.833 176.910 176.117 -0.067 0.000 1.462 5 I CA 0.058 61.336 61.300 -0.037 0.000 1.117 5 I CB 0.674 38.677 38.000 0.004 0.000 1.091 5 I HN 0.135 nan 8.210 nan 0.000 0.410 6 S N 1.834 117.498 115.700 -0.061 0.000 2.525 6 S HA 0.384 4.854 4.470 0.000 0.000 0.285 6 S C 1.489 176.019 174.600 -0.117 0.000 1.283 6 S CA 1.036 59.183 58.200 -0.088 0.000 1.072 6 S CB 0.094 63.264 63.200 -0.049 0.000 0.867 6 S HN 1.019 nan 8.310 nan 0.000 0.492 7 G N 4.015 112.672 108.800 -0.238 0.000 2.184 7 G HA2 -0.206 3.754 3.960 0.000 0.000 0.264 7 G HA3 -0.206 3.754 3.960 0.000 0.000 0.264 7 G C 0.131 174.961 174.900 -0.116 0.000 0.975 7 G CA 0.293 45.260 45.100 -0.222 0.000 0.642 7 G HN 0.666 nan 8.290 nan 0.000 0.536 8 K N 0.001 120.303 120.400 -0.163 0.000 2.168 8 K HA 0.554 4.874 4.320 0.000 0.000 0.258 8 K C 0.276 176.752 176.600 -0.208 0.000 1.010 8 K CA -0.443 55.758 56.287 -0.143 0.000 0.929 8 K CB 1.847 34.256 32.500 -0.152 0.000 0.998 8 K HN 0.112 nan 8.250 nan 0.000 0.479 9 V N 1.488 121.258 119.914 -0.241 0.000 2.347 9 V HA 0.369 4.489 4.120 0.000 0.000 0.280 9 V C -0.249 175.613 176.094 -0.386 0.000 1.021 9 V CA -0.894 61.169 62.300 -0.394 0.000 0.847 9 V CB 1.161 32.685 31.823 -0.499 0.000 0.990 9 V HN 0.798 nan 8.190 nan 0.000 0.444 10 A N 5.197 127.763 122.820 -0.424 0.000 2.304 10 A HA 0.782 5.102 4.320 0.000 0.000 0.314 10 A C -0.634 176.761 177.584 -0.315 0.000 1.187 10 A CA -0.502 51.255 52.037 -0.466 0.000 0.810 10 A CB 1.261 19.784 19.000 -0.795 0.000 1.183 10 A HN 0.620 nan 8.150 nan 0.000 0.487 11 V N 4.033 123.806 119.914 -0.234 0.000 2.383 11 V HA 0.344 4.464 4.120 0.000 0.000 0.275 11 V C -0.464 175.571 176.094 -0.098 0.000 1.036 11 V CA 0.065 62.286 62.300 -0.131 0.000 0.889 11 V CB 0.646 32.415 31.823 -0.091 0.000 0.985 11 V HN 0.683 nan 8.190 nan 0.000 0.459 12 I N 4.539 125.077 120.570 -0.054 0.000 2.410 12 I HA 0.367 4.537 4.170 0.000 0.000 0.286 12 I C 0.591 176.699 176.117 -0.016 0.000 1.009 12 I CA -0.201 61.087 61.300 -0.020 0.000 1.111 12 I CB 2.123 40.130 38.000 0.012 0.000 1.262 12 I HN 0.698 nan 8.210 nan 0.000 0.443 13 T N 1.903 116.447 114.554 -0.016 0.000 2.910 13 T HA 0.531 4.881 4.350 0.000 0.000 0.293 13 T C 0.936 175.628 174.700 -0.014 0.000 1.015 13 T CA -0.027 62.064 62.100 -0.015 0.000 1.094 13 T CB 1.300 70.157 68.868 -0.018 0.000 0.968 13 T HN 1.227 nan 8.240 nan 0.000 0.521 14 G N 1.854 110.648 108.800 -0.011 0.000 2.314 14 G HA2 -0.214 3.746 3.960 0.000 0.000 0.292 14 G HA3 -0.214 3.746 3.960 0.000 0.000 0.292 14 G C 0.380 175.276 174.900 -0.006 0.000 1.059 14 G CA 0.176 45.272 45.100 -0.006 0.000 0.982 14 G HN 1.683 nan 8.290 nan 0.000 0.505 15 S N -1.382 114.318 115.700 -0.001 0.000 2.663 15 S HA 0.403 4.873 4.470 0.000 0.000 0.243 15 S C 1.774 176.381 174.600 0.012 0.000 1.009 15 S CA 0.809 59.009 58.200 0.000 0.000 0.988 15 S CB 0.647 63.850 63.200 0.004 0.000 0.896 15 S HN 1.373 nan 8.310 nan 0.000 0.502 16 S N 1.164 116.873 115.700 0.015 0.000 2.528 16 S HA 0.299 4.769 4.470 0.000 0.000 0.219 16 S C 0.736 175.349 174.600 0.021 0.000 0.985 16 S CA 0.279 58.492 58.200 0.022 0.000 0.914 16 S CB -0.311 62.903 63.200 0.023 0.000 0.776 16 S HN 0.783 nan 8.310 nan 0.000 0.526 17 S N -1.433 114.278 115.700 0.017 0.000 2.661 17 S HA 0.739 5.209 4.470 0.000 0.000 0.268 17 S C 0.502 175.115 174.600 0.021 0.000 1.162 17 S CA -0.437 57.776 58.200 0.021 0.000 0.817 17 S CB 0.636 63.848 63.200 0.020 0.000 1.141 17 S HN 1.496 nan 8.310 nan 0.000 0.477 18 G N 1.114 109.933 108.800 0.032 0.000 2.596 18 G HA2 -0.280 3.680 3.960 0.000 0.000 0.295 18 G HA3 -0.280 3.680 3.960 0.000 0.000 0.295 18 G C 0.677 175.592 174.900 0.026 0.000 1.240 18 G CA 0.432 45.559 45.100 0.045 0.000 0.985 18 G HN 1.236 nan 8.290 nan 0.000 0.555 19 I N 1.599 122.182 120.570 0.022 0.000 2.226 19 I HA -0.079 4.091 4.170 0.000 0.000 0.245 19 I C 3.080 179.131 176.117 -0.110 0.000 1.100 19 I CA 1.948 63.227 61.300 -0.035 0.000 1.374 19 I CB -0.718 37.264 38.000 -0.030 0.000 1.057 19 I HN 0.635 nan 8.210 nan 0.000 0.413 20 G N 0.825 109.574 108.800 -0.085 0.000 2.422 20 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 20 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 20 G C 1.623 176.489 174.900 -0.056 0.000 1.146 20 G CA 0.413 45.455 45.100 -0.097 0.000 0.769 20 G HN 0.240 nan 8.290 nan 0.000 0.547 21 L N 1.341 122.551 121.223 -0.023 0.000 2.093 21 L HA 0.260 4.600 4.340 0.000 0.000 0.208 21 L C 2.969 179.837 176.870 -0.003 0.000 1.085 21 L CA 1.923 56.765 54.840 0.003 0.000 0.755 21 L CB -0.771 41.301 42.059 0.021 0.000 0.904 21 L HN 0.215 nan 8.230 nan 0.000 0.435 22 A N -0.373 122.435 122.820 -0.021 0.000 1.933 22 A HA -0.151 4.169 4.320 0.000 0.000 0.218 22 A C 2.261 179.794 177.584 -0.085 0.000 1.175 22 A CA 1.891 53.910 52.037 -0.028 0.000 0.628 22 A CB -0.761 18.230 19.000 -0.014 0.000 0.814 22 A HN 0.505 nan 8.150 nan 0.000 0.444 23 I N -0.286 120.202 120.570 -0.136 0.000 2.179 23 I HA -0.276 3.894 4.170 0.000 0.000 0.242 23 I C 3.002 179.079 176.117 -0.066 0.000 1.088 23 I CA 1.070 62.253 61.300 -0.194 0.000 1.357 23 I CB -0.411 37.417 38.000 -0.286 0.000 1.051 23 I HN 0.349 nan 8.210 nan 0.000 0.409 24 A N 0.520 123.355 122.820 0.024 0.000 1.908 24 A HA -0.250 4.070 4.320 0.000 0.000 0.218 24 A C 2.207 179.789 177.584 -0.003 0.000 1.181 24 A CA 1.875 53.964 52.037 0.085 0.000 0.627 24 A CB -0.643 18.391 19.000 0.057 0.000 0.818 24 A HN 0.479 nan 8.150 nan 0.000 0.445 25 E N -0.833 119.335 120.200 -0.053 0.000 2.106 25 E HA -0.105 4.245 4.350 0.000 0.000 0.192 25 E C 2.172 178.552 176.600 -0.367 0.000 0.984 25 E CA 0.693 56.995 56.400 -0.164 0.000 0.806 25 E CB -0.376 29.340 29.700 0.027 0.000 0.750 25 E HN 0.624 nan 8.360 nan 0.000 0.458 26 G N 0.752 109.402 108.800 -0.249 0.000 2.440 26 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 26 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 26 G C 1.229 175.938 174.900 -0.317 0.000 1.154 26 G CA 0.526 45.445 45.100 -0.301 0.000 0.767 26 G HN 0.116 nan 8.290 nan 0.000 0.552 27 F N 1.620 121.458 119.950 -0.186 0.000 2.163 27 F HA 0.177 4.704 4.527 0.000 0.000 0.297 27 F C 2.997 178.649 175.800 -0.246 0.000 1.094 27 F CA 0.600 58.498 58.000 -0.170 0.000 1.290 27 F CB -0.554 38.369 39.000 -0.128 0.000 1.017 27 F HN 0.236 nan 8.300 nan 0.000 0.483 28 A N -0.269 122.457 122.820 -0.156 0.000 1.933 28 A HA -0.240 4.080 4.320 0.000 0.000 0.218 28 A C 2.259 179.545 177.584 -0.496 0.000 1.175 28 A CA 1.781 53.635 52.037 -0.305 0.000 0.628 28 A CB -0.775 18.018 19.000 -0.344 0.000 0.814 28 A HN 0.335 nan 8.150 nan 0.000 0.444 29 K N -0.392 119.535 120.400 -0.789 0.000 2.209 29 K HA -0.148 4.172 4.320 0.000 0.000 0.204 29 K C 0.883 177.395 176.600 -0.146 0.000 1.048 29 K CA 1.434 57.437 56.287 -0.473 0.000 0.940 29 K CB 0.002 32.276 32.500 -0.377 0.000 0.729 29 K HN 0.381 nan 8.250 nan 0.000 0.451 30 E N -0.889 119.234 120.200 -0.129 0.000 2.465 30 E HA 0.053 4.403 4.350 0.000 0.000 0.191 30 E C 0.869 177.440 176.600 -0.048 0.000 1.053 30 E CA 0.684 57.053 56.400 -0.052 0.000 0.869 30 E CB 0.888 30.576 29.700 -0.020 0.000 0.977 30 E HN 0.543 nan 8.360 nan 0.000 0.483 31 G N 1.014 109.770 108.800 -0.072 0.000 2.159 31 G HA2 -0.261 3.699 3.960 0.000 0.000 0.227 31 G HA3 -0.261 3.699 3.960 0.000 0.000 0.227 31 G C 0.490 175.260 174.900 -0.216 0.000 0.986 31 G CA 0.045 45.087 45.100 -0.097 0.000 0.651 31 G HN 0.500 nan 8.290 nan 0.000 0.523 32 A N 1.095 123.808 122.820 -0.179 0.000 2.401 32 A HA 0.629 4.949 4.320 0.000 0.000 0.259 32 A C 0.590 178.007 177.584 -0.278 0.000 1.103 32 A CA -0.351 51.529 52.037 -0.262 0.000 0.789 32 A CB 0.181 19.082 19.000 -0.165 0.000 1.035 32 A HN 0.441 nan 8.150 nan 0.000 0.491 33 H N 1.300 120.299 119.070 -0.118 0.000 2.615 33 H HA 0.329 4.885 4.556 0.000 0.000 0.363 33 H C -0.197 174.994 175.328 -0.228 0.000 1.148 33 H CA -0.014 55.959 56.048 -0.125 0.000 1.401 33 H CB 0.700 30.367 29.762 -0.157 0.000 1.461 33 H HN 0.364 nan 8.280 nan 0.000 0.588 34 I N 2.362 122.936 120.570 0.007 0.000 2.545 34 I HA 0.122 4.292 4.170 0.000 0.000 0.292 34 I C -0.130 175.984 176.117 -0.006 0.000 1.040 34 I CA -0.741 60.532 61.300 -0.044 0.000 1.068 34 I CB 1.934 39.953 38.000 0.032 0.000 1.251 34 I HN 0.176 nan 8.210 nan 0.000 0.424 35 V N 6.722 126.604 119.914 -0.054 0.000 2.328 35 V HA 0.413 4.533 4.120 0.000 0.000 0.278 35 V C 0.190 176.295 176.094 0.018 0.000 1.021 35 V CA -0.549 61.768 62.300 0.028 0.000 0.838 35 V CB 1.571 33.401 31.823 0.012 0.000 0.999 35 V HN 0.429 nan 8.190 nan 0.000 0.447 36 L N 5.602 126.850 121.223 0.043 0.000 2.312 36 L HA 0.683 5.023 4.340 0.000 0.000 0.281 36 L C -0.553 176.333 176.870 0.027 0.000 1.070 36 L CA -0.573 54.285 54.840 0.031 0.000 0.805 36 L CB 1.740 43.823 42.059 0.039 0.000 1.174 36 L HN 0.353 nan 8.230 nan 0.000 0.434 37 V N 2.241 122.163 119.914 0.014 0.000 2.577 37 V HA 0.926 5.046 4.120 0.000 0.000 0.303 37 V C -0.190 175.907 176.094 0.005 0.000 1.042 37 V CA -0.392 61.913 62.300 0.009 0.000 0.872 37 V CB 1.479 33.301 31.823 -0.002 0.000 0.998 37 V HN 0.973 nan 8.190 nan 0.000 0.423 38 A N 4.289 127.112 122.820 0.006 0.000 2.511 38 A HA 0.720 5.040 4.320 0.000 0.000 0.293 38 A C 0.112 177.699 177.584 0.005 0.000 1.098 38 A CA -0.582 51.458 52.037 0.004 0.000 0.643 38 A CB 1.222 20.228 19.000 0.011 0.000 1.302 38 A HN 0.620 nan 8.150 nan 0.000 0.446 39 R N -0.303 120.199 120.500 0.004 0.000 2.075 39 R HA 0.099 4.439 4.340 0.000 0.000 0.220 39 R C -0.030 176.276 176.300 0.009 0.000 1.118 39 R CA 0.554 56.657 56.100 0.004 0.000 0.986 39 R CB -0.046 30.256 30.300 0.003 0.000 0.884 39 R HN 0.666 nan 8.270 nan 0.000 0.439 40 Q N 1.341 121.148 119.800 0.012 0.000 2.293 40 Q HA 0.049 4.389 4.340 0.000 0.000 0.263 40 Q C 1.122 177.136 176.000 0.024 0.000 1.002 40 Q CA 0.091 55.903 55.803 0.014 0.000 0.910 40 Q CB 1.955 30.701 28.738 0.013 0.000 1.185 40 Q HN 0.049 nan 8.270 nan 0.000 0.401 41 V N 3.028 122.955 119.914 0.022 0.000 2.407 41 V HA -0.284 3.836 4.120 0.000 0.000 0.248 41 V C 1.808 177.935 176.094 0.054 0.000 1.055 41 V CA 2.363 64.683 62.300 0.033 0.000 1.049 41 V CB -0.368 31.465 31.823 0.016 0.000 0.662 41 V HN 0.785 nan 8.190 nan 0.000 0.455 42 D N 0.507 120.932 120.400 0.041 0.000 2.097 42 D HA -0.240 4.400 4.640 0.000 0.000 0.195 42 D C 2.121 178.471 176.300 0.084 0.000 0.989 42 D CA 1.458 55.492 54.000 0.056 0.000 0.827 42 D CB -0.563 40.255 40.800 0.029 0.000 0.966 42 D HN 0.346 nan 8.370 nan 0.000 0.456 43 R N -0.585 119.948 120.500 0.056 0.000 2.081 43 R HA 0.017 4.357 4.340 0.000 0.000 0.235 43 R C 2.322 178.656 176.300 0.056 0.000 1.131 43 R CA 0.538 56.667 56.100 0.049 0.000 0.960 43 R CB -0.462 29.856 30.300 0.031 0.000 0.856 43 R HN 0.123 nan 8.270 nan 0.000 0.436 44 L N 0.543 121.803 121.223 0.061 0.000 2.012 44 L HA -0.232 4.108 4.340 0.000 0.000 0.210 44 L C 2.356 179.272 176.870 0.077 0.000 1.073 44 L CA 1.897 56.773 54.840 0.061 0.000 0.748 44 L CB -0.980 41.114 42.059 0.059 0.000 0.891 44 L HN 0.325 nan 8.230 nan 0.000 0.431 45 H N -0.914 118.168 119.070 0.020 0.000 2.319 45 H HA -0.215 4.341 4.556 0.000 0.000 0.299 45 H C 2.106 177.448 175.328 0.025 0.000 1.092 45 H CA 1.959 58.019 56.048 0.021 0.000 1.302 45 H CB 0.356 30.127 29.762 0.014 0.000 1.373 45 H HN 0.409 nan 8.280 nan 0.000 0.497 46 E N 0.801 121.012 120.200 0.019 0.000 2.077 46 E HA -0.099 4.251 4.350 0.000 0.000 0.193 46 E C 2.332 178.901 176.600 -0.052 0.000 0.989 46 E CA 1.523 57.906 56.400 -0.029 0.000 0.800 46 E CB -0.468 29.256 29.700 0.041 0.000 0.746 46 E HN 0.487 nan 8.360 nan 0.000 0.452 47 A N 0.899 123.711 122.820 -0.013 0.000 1.883 47 A HA -0.077 4.243 4.320 0.000 0.000 0.217 47 A C 2.483 180.068 177.584 0.000 0.000 1.186 47 A CA 2.329 54.372 52.037 0.010 0.000 0.624 47 A CB -1.169 17.848 19.000 0.027 0.000 0.822 47 A HN 0.418 nan 8.150 nan 0.000 0.444 48 A N -0.522 122.277 122.820 -0.035 0.000 1.877 48 A HA -0.160 4.160 4.320 0.000 0.000 0.216 48 A C 2.288 179.829 177.584 -0.072 0.000 1.186 48 A CA 1.687 53.704 52.037 -0.033 0.000 0.620 48 A CB -0.549 18.426 19.000 -0.041 0.000 0.822 48 A HN 0.533 nan 8.150 nan 0.000 0.443 49 R N -0.361 120.023 120.500 -0.194 0.000 2.083 49 R HA -0.142 4.198 4.340 0.000 0.000 0.237 49 R C 2.483 178.738 176.300 -0.075 0.000 1.137 49 R CA 1.948 57.941 56.100 -0.178 0.000 0.951 49 R CB -0.426 29.706 30.300 -0.280 0.000 0.851 49 R HN 0.505 nan 8.270 nan 0.000 0.434 50 S N 0.311 115.981 115.700 -0.051 0.000 2.368 50 S HA -0.059 4.411 4.470 0.000 0.000 0.224 50 S C 2.080 176.684 174.600 0.007 0.000 1.029 50 S CA 0.931 59.115 58.200 -0.026 0.000 0.988 50 S CB -0.144 63.055 63.200 -0.002 0.000 0.838 50 S HN 0.357 nan 8.310 nan 0.000 0.462 51 L N 0.884 122.162 121.223 0.092 0.000 2.017 51 L HA -0.104 4.236 4.340 0.000 0.000 0.208 51 L C 2.710 179.699 176.870 0.200 0.000 1.073 51 L CA 1.466 56.456 54.840 0.249 0.000 0.745 51 L CB -0.419 41.774 42.059 0.223 0.000 0.894 51 L HN 0.275 nan 8.230 nan 0.000 0.432 52 K N -0.120 120.339 120.400 0.098 0.000 2.057 52 K HA -0.167 4.153 4.320 0.000 0.000 0.206 52 K C 1.994 178.608 176.600 0.024 0.000 1.050 52 K CA 1.385 57.719 56.287 0.079 0.000 0.935 52 K CB -0.096 32.433 32.500 0.048 0.000 0.715 52 K HN 0.388 nan 8.250 nan 0.000 0.439 53 E N 0.989 121.172 120.200 -0.028 0.000 2.031 53 E HA -0.194 4.156 4.350 0.000 0.000 0.193 53 E C 1.938 178.448 176.600 -0.149 0.000 0.994 53 E CA 1.364 57.723 56.400 -0.069 0.000 0.800 53 E CB -0.001 29.657 29.700 -0.071 0.000 0.752 53 E HN 0.232 nan 8.360 nan 0.000 0.447 54 K N -0.285 119.937 120.400 -0.297 0.000 2.103 54 K HA -0.054 4.266 4.320 0.000 0.000 0.204 54 K C 1.364 177.549 176.600 -0.692 0.000 1.052 54 K CA 1.107 57.002 56.287 -0.653 0.000 0.945 54 K CB 0.107 31.880 32.500 -1.212 0.000 0.722 54 K HN 0.089 nan 8.250 nan 0.000 0.443 55 F N -1.352 118.611 119.950 0.022 0.000 2.784 55 F HA 0.304 4.831 4.527 -0.000 0.000 0.323 55 F C 1.122 176.942 175.800 0.033 0.000 1.085 55 F CA -0.109 57.907 58.000 0.025 0.000 1.196 55 F CB 0.708 39.724 39.000 0.027 0.000 1.053 55 F HN 0.061 nan 8.300 nan 0.000 0.578 56 G N 1.908 110.804 108.800 0.161 0.000 2.225 56 G HA2 -0.209 3.751 3.960 0.000 0.000 0.267 56 G HA3 -0.209 3.751 3.960 0.000 0.000 0.267 56 G C 0.134 175.134 174.900 0.166 0.000 1.024 56 G CA 0.346 45.522 45.100 0.127 0.000 0.784 56 G HN 0.508 nan 8.290 nan 0.000 0.507 57 V N -3.748 116.291 119.914 0.209 0.000 3.096 57 V HA 0.827 4.947 4.120 0.000 0.000 0.319 57 V C 0.799 177.073 176.094 0.300 0.000 1.082 57 V CA -1.697 60.767 62.300 0.274 0.000 1.022 57 V CB 1.191 33.134 31.823 0.200 0.000 1.103 57 V HN 0.332 nan 8.190 nan 0.000 0.455 58 R N 0.689 121.460 120.500 0.452 0.000 2.438 58 R HA 0.681 5.021 4.340 0.000 0.000 0.287 58 R C -1.159 175.318 176.300 0.294 0.000 1.077 58 R CA -0.341 55.910 56.100 0.251 0.000 1.034 58 R CB 1.416 31.762 30.300 0.076 0.000 0.993 58 R HN 0.660 nan 8.270 nan 0.000 0.459 59 V N 4.528 124.568 119.914 0.210 0.000 2.577 59 V HA 0.310 4.430 4.120 0.000 0.000 0.303 59 V C -1.007 175.186 176.094 0.166 0.000 1.042 59 V CA -0.906 61.507 62.300 0.187 0.000 0.872 59 V CB 1.800 33.695 31.823 0.120 0.000 0.998 59 V HN 0.475 nan 8.190 nan 0.000 0.423 60 L N 4.287 125.635 121.223 0.209 0.000 2.329 60 L HA 0.678 5.018 4.340 0.000 0.000 0.279 60 L C -0.180 176.754 176.870 0.108 0.000 1.014 60 L CA 0.086 55.019 54.840 0.155 0.000 0.814 60 L CB 1.800 44.006 42.059 0.246 0.000 1.257 60 L HN 0.727 nan 8.230 nan 0.000 0.424 61 E N 3.928 124.173 120.200 0.074 0.000 2.166 61 E HA 0.581 4.931 4.350 0.000 0.000 0.275 61 E C -1.293 175.336 176.600 0.049 0.000 0.941 61 E CA -0.732 55.705 56.400 0.061 0.000 0.784 61 E CB 2.186 31.924 29.700 0.064 0.000 1.115 61 E HN 0.380 nan 8.360 nan 0.000 0.399 62 V N 2.019 121.957 119.914 0.041 0.000 2.409 62 V HA 0.483 4.603 4.120 0.000 0.000 0.290 62 V C -0.398 175.708 176.094 0.020 0.000 1.017 62 V CA -0.885 61.432 62.300 0.029 0.000 0.841 62 V CB 1.451 33.290 31.823 0.026 0.000 1.003 62 V HN 0.786 nan 8.190 nan 0.000 0.426 63 A N 5.652 128.482 122.820 0.018 0.000 2.582 63 A HA 0.800 5.120 4.320 0.000 0.000 0.336 63 A C -0.183 177.404 177.584 0.005 0.000 1.445 63 A CA -0.316 51.729 52.037 0.014 0.000 0.997 63 A CB 0.261 19.271 19.000 0.017 0.000 1.148 63 A HN 1.339 nan 8.150 nan 0.000 0.514 64 V N -1.200 118.714 119.914 -0.001 0.000 3.206 64 V HA 0.650 4.770 4.120 0.000 0.000 0.305 64 V C -1.128 174.955 176.094 -0.018 0.000 1.257 64 V CA -1.076 61.219 62.300 -0.009 0.000 1.057 64 V CB 2.017 33.833 31.823 -0.012 0.000 1.075 64 V HN 0.465 nan 8.190 nan 0.000 0.443 65 D N 1.109 121.493 120.400 -0.027 0.000 2.396 65 D HA 0.364 5.004 4.640 0.000 0.000 0.225 65 D C 0.986 177.247 176.300 -0.066 0.000 1.121 65 D CA 0.168 54.141 54.000 -0.045 0.000 0.853 65 D CB 1.637 42.414 40.800 -0.039 0.000 1.043 65 D HN 0.867 nan 8.370 nan 0.000 0.500 66 V N 2.339 122.206 119.914 -0.078 0.000 3.510 66 V HA 0.134 4.254 4.120 0.000 0.000 0.270 66 V C 1.671 177.685 176.094 -0.134 0.000 1.201 66 V CA 1.086 63.332 62.300 -0.090 0.000 1.166 66 V CB -0.643 31.134 31.823 -0.077 0.000 0.825 66 V HN 0.474 nan 8.190 nan 0.000 0.484 67 A N 1.155 123.873 122.820 -0.171 0.000 2.235 67 A HA 0.259 4.579 4.320 0.000 0.000 0.208 67 A C 1.279 178.762 177.584 -0.169 0.000 1.172 67 A CA 0.993 52.889 52.037 -0.235 0.000 0.786 67 A CB -0.783 17.989 19.000 -0.381 0.000 0.804 67 A HN 0.819 nan 8.150 nan 0.000 0.479 68 T N -4.758 109.727 114.554 -0.115 0.000 2.887 68 T HA 0.536 4.886 4.350 0.000 0.000 0.288 68 T C -2.096 172.565 174.700 -0.065 0.000 1.021 68 T CA -1.819 60.236 62.100 -0.076 0.000 1.000 68 T CB 2.376 71.213 68.868 -0.050 0.000 1.034 68 T HN -0.057 nan 8.240 nan 0.000 0.467 69 P HA -0.044 nan 4.420 nan 0.000 0.218 69 P C 0.930 178.212 177.300 -0.031 0.000 1.149 69 P CA 1.048 64.123 63.100 -0.042 0.000 0.817 69 P CB 0.256 31.939 31.700 -0.029 0.000 0.785 70 E N 0.211 120.396 120.200 -0.025 0.000 2.077 70 E HA -0.103 4.247 4.350 0.000 0.000 0.193 70 E C 2.401 178.988 176.600 -0.021 0.000 0.989 70 E CA 1.687 58.076 56.400 -0.019 0.000 0.800 70 E CB -1.369 28.323 29.700 -0.014 0.000 0.746 70 E HN 0.280 nan 8.360 nan 0.000 0.452 71 G N 0.346 109.128 108.800 -0.029 0.000 2.421 71 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 71 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 71 G C 1.751 176.633 174.900 -0.029 0.000 1.171 71 G CA 0.867 45.949 45.100 -0.029 0.000 0.775 71 G HN 0.182 nan 8.290 nan 0.000 0.543 72 V N 1.475 121.366 119.914 -0.039 0.000 2.343 72 V HA -0.159 3.961 4.120 0.000 0.000 0.247 72 V C 2.585 178.666 176.094 -0.022 0.000 1.051 72 V CA 2.182 64.461 62.300 -0.036 0.000 1.036 72 V CB -0.437 31.357 31.823 -0.049 0.000 0.654 72 V HN 0.271 nan 8.190 nan 0.000 0.451 73 D N 0.485 120.873 120.400 -0.019 0.000 2.149 73 D HA -0.150 4.490 4.640 0.000 0.000 0.198 73 D C 2.200 178.497 176.300 -0.006 0.000 0.990 73 D CA 1.667 55.661 54.000 -0.011 0.000 0.839 73 D CB -0.341 40.453 40.800 -0.010 0.000 0.948 73 D HN 0.462 nan 8.370 nan 0.000 0.460 74 A N 0.510 123.325 122.820 -0.007 0.000 1.898 74 A HA -0.119 4.201 4.320 0.000 0.000 0.216 74 A C 2.532 180.118 177.584 0.003 0.000 1.181 74 A CA 1.114 53.149 52.037 -0.003 0.000 0.620 74 A CB -0.697 18.301 19.000 -0.004 0.000 0.819 74 A HN 0.141 nan 8.150 nan 0.000 0.442 75 V N -0.324 119.590 119.914 0.001 0.000 2.287 75 V HA -0.259 3.861 4.120 0.000 0.000 0.248 75 V C 2.574 178.677 176.094 0.015 0.000 1.053 75 V CA 2.116 64.421 62.300 0.008 0.000 1.027 75 V CB -0.913 30.908 31.823 -0.002 0.000 0.646 75 V HN 0.370 nan 8.190 nan 0.000 0.447 76 V N -0.116 119.802 119.914 0.008 0.000 2.295 76 V HA -0.263 3.857 4.120 0.000 0.000 0.246 76 V C 2.585 178.690 176.094 0.017 0.000 1.049 76 V CA 2.315 64.622 62.300 0.011 0.000 1.024 76 V CB -0.614 31.212 31.823 0.005 0.000 0.648 76 V HN 0.587 nan 8.190 nan 0.000 0.447 77 E N -0.030 120.177 120.200 0.011 0.000 2.106 77 E HA -0.166 4.184 4.350 0.000 0.000 0.192 77 E C 2.433 179.041 176.600 0.014 0.000 0.984 77 E CA 1.569 57.975 56.400 0.010 0.000 0.806 77 E CB -0.456 29.245 29.700 0.003 0.000 0.750 77 E HN 0.443 nan 8.360 nan 0.000 0.458 78 S N -1.184 114.528 115.700 0.020 0.000 2.368 78 S HA -0.097 4.373 4.470 0.000 0.000 0.224 78 S C 1.930 176.565 174.600 0.058 0.000 1.029 78 S CA 1.117 59.332 58.200 0.026 0.000 0.988 78 S CB -0.299 62.920 63.200 0.031 0.000 0.838 78 S HN 0.192 nan 8.310 nan 0.000 0.462 79 V N 1.743 121.710 119.914 0.090 0.000 2.287 79 V HA -0.180 3.940 4.120 0.000 0.000 0.248 79 V C 2.590 178.765 176.094 0.135 0.000 1.053 79 V CA 2.248 64.645 62.300 0.161 0.000 1.027 79 V CB -0.660 31.223 31.823 0.101 0.000 0.646 79 V HN 0.423 nan 8.190 nan 0.000 0.447 80 R N -0.132 120.409 120.500 0.067 0.000 2.083 80 R HA -0.159 4.181 4.340 0.000 0.000 0.237 80 R C 2.534 178.845 176.300 0.019 0.000 1.137 80 R CA 1.990 58.116 56.100 0.043 0.000 0.951 80 R CB -0.315 29.999 30.300 0.023 0.000 0.851 80 R HN 0.524 nan 8.270 nan 0.000 0.434 81 S N -0.506 115.192 115.700 -0.004 0.000 2.368 81 S HA -0.060 4.410 4.470 0.000 0.000 0.224 81 S C 1.924 176.468 174.600 -0.094 0.000 1.029 81 S CA 1.464 59.641 58.200 -0.039 0.000 0.988 81 S CB 0.052 63.228 63.200 -0.039 0.000 0.838 81 S HN 0.305 nan 8.310 nan 0.000 0.462 82 S N 0.029 115.640 115.700 -0.149 0.000 2.421 82 S HA 0.253 4.723 4.470 0.000 0.000 0.224 82 S C 0.946 175.237 174.600 -0.516 0.000 1.035 82 S CA 0.574 58.539 58.200 -0.393 0.000 0.953 82 S CB -0.062 62.785 63.200 -0.588 0.000 0.810 82 S HN 0.497 nan 8.310 nan 0.000 0.497 83 F N -0.049 119.880 119.950 -0.034 0.000 2.784 83 F HA 0.385 4.912 4.527 0.000 0.000 0.323 83 F C 1.859 177.645 175.800 -0.024 0.000 1.085 83 F CA 0.271 58.250 58.000 -0.035 0.000 1.196 83 F CB 0.251 39.233 39.000 -0.030 0.000 1.053 83 F HN 0.292 nan 8.300 nan 0.000 0.578 84 G N 0.362 109.238 108.800 0.128 0.000 2.640 84 G HA2 -0.044 3.916 3.960 0.000 0.000 0.226 84 G HA3 -0.044 3.916 3.960 0.000 0.000 0.226 84 G C 0.638 175.583 174.900 0.074 0.000 1.222 84 G CA 0.014 45.161 45.100 0.077 0.000 0.729 84 G HN 0.942 nan 8.290 nan 0.000 0.516 85 G N -1.115 107.741 108.800 0.093 0.000 2.550 85 G HA2 0.803 4.763 3.960 0.000 0.000 0.293 85 G HA3 0.803 4.763 3.960 0.000 0.000 0.293 85 G C -0.908 173.998 174.900 0.010 0.000 1.402 85 G CA 0.819 45.945 45.100 0.044 0.000 0.784 85 G HN 1.797 nan 8.290 nan 0.000 0.482 86 A N -0.735 122.065 122.820 -0.034 0.000 2.340 86 A HA 0.748 5.068 4.320 0.000 0.000 0.331 86 A C 0.096 177.622 177.584 -0.097 0.000 1.140 86 A CA -0.445 51.533 52.037 -0.097 0.000 0.801 86 A CB 1.366 20.307 19.000 -0.098 0.000 1.234 86 A HN 0.474 nan 8.150 nan 0.000 0.469 87 D N 0.400 120.717 120.400 -0.139 0.000 2.380 87 D HA 0.202 4.842 4.640 0.000 0.000 0.212 87 D C -0.103 176.109 176.300 -0.146 0.000 1.021 87 D CA 1.206 55.131 54.000 -0.125 0.000 0.884 87 D CB 0.531 41.252 40.800 -0.132 0.000 1.001 87 D HN 0.496 nan 8.370 nan 0.000 0.506 88 I N 1.141 121.587 120.570 -0.207 0.000 2.582 88 I HA 0.251 4.421 4.170 0.000 0.000 0.292 88 I C -1.399 174.592 176.117 -0.210 0.000 1.066 88 I CA -0.969 60.191 61.300 -0.233 0.000 1.053 88 I CB 3.075 40.823 38.000 -0.420 0.000 1.241 88 I HN -0.235 nan 8.210 nan 0.000 0.421 89 L N 7.723 128.861 121.223 -0.141 0.000 2.381 89 L HA 0.684 5.024 4.340 0.000 0.000 0.274 89 L C -1.367 175.462 176.870 -0.069 0.000 0.988 89 L CA -0.462 54.314 54.840 -0.108 0.000 0.824 89 L CB 1.892 43.902 42.059 -0.081 0.000 1.263 89 L HN 0.308 nan 8.230 nan 0.000 0.410 90 V N 5.063 124.961 119.914 -0.026 0.000 2.378 90 V HA 0.477 4.597 4.120 0.000 0.000 0.288 90 V C -0.255 175.850 176.094 0.018 0.000 1.016 90 V CA -0.736 61.596 62.300 0.054 0.000 0.840 90 V CB 1.405 33.327 31.823 0.164 0.000 0.994 90 V HN 0.739 nan 8.190 nan 0.000 0.431 91 N N 4.801 123.508 118.700 0.011 0.000 2.415 91 N HA 0.187 4.927 4.740 0.000 0.000 0.246 91 N C 0.533 176.091 175.510 0.080 0.000 1.078 91 N CA 0.009 53.085 53.050 0.044 0.000 0.942 91 N CB 1.172 39.723 38.487 0.107 0.000 1.140 91 N HN 0.790 nan 8.380 nan 0.000 0.501 92 N N 1.521 120.244 118.700 0.039 0.000 2.218 92 N HA -0.012 4.728 4.740 0.000 0.000 0.224 92 N C -0.178 175.348 175.510 0.027 0.000 1.248 92 N CA -0.149 52.920 53.050 0.032 0.000 0.875 92 N CB 0.554 39.018 38.487 -0.039 0.000 1.165 92 N HN 0.373 nan 8.380 nan 0.000 0.485 93 A N 0.882 123.707 122.820 0.008 0.000 2.566 93 A HA 0.502 4.822 4.320 0.000 0.000 0.245 93 A C 0.645 178.237 177.584 0.014 0.000 1.056 93 A CA 0.977 53.014 52.037 0.000 0.000 0.757 93 A CB -0.431 18.553 19.000 -0.028 0.000 0.979 93 A HN 0.496 nan 8.150 nan 0.000 0.508 94 G N -0.225 108.601 108.800 0.044 0.000 2.356 94 G HA2 0.610 4.570 3.960 0.000 0.000 0.294 94 G HA3 0.610 4.570 3.960 0.000 0.000 0.294 94 G C -0.847 174.139 174.900 0.144 0.000 1.423 94 G CA 0.307 45.465 45.100 0.096 0.000 0.806 94 G HN 1.391 nan 8.290 nan 0.000 0.527 95 T N -1.624 113.079 114.554 0.247 0.000 2.840 95 T HA 0.675 5.025 4.350 0.000 0.000 0.317 95 T C 0.582 175.463 174.700 0.301 0.000 1.401 95 T CA 0.674 62.898 62.100 0.207 0.000 1.028 95 T CB 1.193 70.148 68.868 0.146 0.000 1.317 95 T HN 1.713 nan 8.240 nan 0.000 0.495 96 G N 1.428 110.203 108.800 -0.042 0.000 2.651 96 G HA2 0.520 4.480 3.960 0.000 0.000 0.260 96 G HA3 0.520 4.480 3.960 0.000 0.000 0.260 96 G C 0.183 175.002 174.900 -0.136 0.000 1.216 96 G CA 0.271 45.112 45.100 -0.433 0.000 0.913 96 G HN 1.153 nan 8.290 nan 0.000 0.535 97 S N -1.156 114.343 115.700 -0.335 0.000 2.823 97 S HA 0.726 5.196 4.470 0.000 0.000 0.316 97 S C -0.601 173.876 174.600 -0.204 0.000 1.116 97 S CA -0.836 57.185 58.200 -0.298 0.000 0.911 97 S CB 2.329 65.102 63.200 -0.711 0.000 1.276 97 S HN 0.818 nan 8.310 nan 0.000 0.565 98 N N 1.005 119.590 118.700 -0.191 0.000 3.547 98 N HA 0.212 4.952 4.740 0.000 0.000 0.203 98 N C -1.775 173.664 175.510 -0.119 0.000 1.410 98 N CA -0.080 52.897 53.050 -0.123 0.000 0.811 98 N CB 0.746 39.154 38.487 -0.132 0.000 1.665 98 N HN 0.909 nan 8.380 nan 0.000 0.686 99 E N -0.025 120.111 120.200 -0.107 0.000 2.432 99 E HA 0.394 4.744 4.350 0.000 0.000 0.279 99 E C -1.289 175.305 176.600 -0.009 0.000 1.099 99 E CA -0.676 55.684 56.400 -0.068 0.000 0.859 99 E CB 0.370 29.996 29.700 -0.124 0.000 1.402 99 E HN 0.271 nan 8.360 nan 0.000 0.451 100 T N -1.832 112.746 114.554 0.040 0.000 2.945 100 T HA 0.570 4.920 4.350 0.000 0.000 0.286 100 T C 1.503 176.272 174.700 0.115 0.000 1.025 100 T CA -0.775 61.380 62.100 0.091 0.000 1.039 100 T CB 0.773 69.709 68.868 0.113 0.000 1.068 100 T HN 0.478 nan 8.240 nan 0.000 0.497 101 I N 0.747 121.419 120.570 0.171 0.000 2.361 101 I HA -0.137 4.033 4.170 0.000 0.000 0.251 101 I C 2.331 178.575 176.117 0.213 0.000 1.133 101 I CA 0.990 62.459 61.300 0.282 0.000 1.413 101 I CB -0.279 37.888 38.000 0.278 0.000 1.073 101 I HN 0.555 nan 8.210 nan 0.000 0.424 102 M N -0.306 119.379 119.600 0.142 0.000 2.296 102 M HA -0.122 4.358 4.480 0.000 0.000 0.265 102 M C 1.865 178.227 176.300 0.102 0.000 1.064 102 M CA 1.590 56.953 55.300 0.106 0.000 1.109 102 M CB -0.813 31.836 32.600 0.081 0.000 1.396 102 M HN 0.172 nan 8.290 nan 0.000 0.430 103 E N -0.457 119.807 120.200 0.107 0.000 2.372 103 E HA 0.278 4.628 4.350 0.000 0.000 0.201 103 E C 0.462 177.122 176.600 0.100 0.000 0.938 103 E CA 0.103 56.555 56.400 0.087 0.000 0.944 103 E CB 0.039 29.777 29.700 0.064 0.000 0.937 103 E HN 0.278 nan 8.360 nan 0.000 0.495 104 A N 1.644 124.543 122.820 0.132 0.000 2.498 104 A HA 0.457 4.777 4.320 0.000 0.000 0.239 104 A C 0.430 178.138 177.584 0.206 0.000 1.068 104 A CA 0.398 52.508 52.037 0.121 0.000 0.766 104 A CB 0.228 19.243 19.000 0.026 0.000 1.003 104 A HN 0.126 nan 8.150 nan 0.000 0.497 105 A N 1.776 124.689 122.820 0.154 0.000 2.340 105 A HA 0.436 4.756 4.320 0.000 0.000 0.268 105 A C 0.782 178.549 177.584 0.304 0.000 1.100 105 A CA -0.192 51.951 52.037 0.177 0.000 0.803 105 A CB 0.090 19.154 19.000 0.106 0.000 1.043 105 A HN 0.836 nan 8.150 nan 0.000 0.488 106 D N 0.972 121.531 120.400 0.266 0.000 2.172 106 D HA -0.172 4.468 4.640 0.000 0.000 0.196 106 D C 1.519 177.994 176.300 0.291 0.000 0.999 106 D CA 2.116 56.282 54.000 0.277 0.000 0.856 106 D CB -0.063 40.807 40.800 0.117 0.000 0.934 106 D HN 0.754 nan 8.370 nan 0.000 0.453 107 E N 0.236 120.561 120.200 0.208 0.000 2.204 107 E HA -0.117 4.233 4.350 0.000 0.000 0.195 107 E C 1.878 178.621 176.600 0.238 0.000 0.990 107 E CA 0.697 57.212 56.400 0.193 0.000 0.821 107 E CB 0.004 29.780 29.700 0.128 0.000 0.750 107 E HN 0.232 nan 8.360 nan 0.000 0.477 108 K N -0.460 120.067 120.400 0.211 0.000 2.031 108 K HA -0.134 4.186 4.320 0.000 0.000 0.205 108 K C 1.582 178.364 176.600 0.304 0.000 1.049 108 K CA 1.170 57.571 56.287 0.190 0.000 0.939 108 K CB -0.149 32.369 32.500 0.029 0.000 0.717 108 K HN 0.137 nan 8.250 nan 0.000 0.438 109 W N 1.453 122.890 121.300 0.228 0.000 2.318 109 W HA -0.229 4.431 4.660 0.000 0.000 0.313 109 W C 2.531 179.223 176.519 0.287 0.000 1.221 109 W CA 1.392 58.869 57.345 0.220 0.000 1.266 109 W CB -0.549 28.970 29.460 0.097 0.000 1.150 109 W HN 0.274 nan 8.180 nan 0.000 0.496 110 Q N -0.153 119.924 119.800 0.462 0.000 2.084 110 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 110 Q C 2.027 178.255 176.000 0.380 0.000 0.978 110 Q CA 1.988 58.015 55.803 0.373 0.000 0.844 110 Q CB -0.970 27.925 28.738 0.262 0.000 0.898 110 Q HN 0.391 nan 8.270 nan 0.000 0.426 111 F N -0.736 119.328 119.950 0.191 0.000 2.102 111 F HA -0.238 4.288 4.527 0.000 0.000 0.298 111 F C 1.428 177.220 175.800 -0.015 0.000 1.105 111 F CA 1.602 59.625 58.000 0.038 0.000 1.239 111 F CB -0.307 38.660 39.000 -0.055 0.000 0.991 111 F HN 0.148 nan 8.300 nan 0.000 0.474 112 Y N -0.729 119.768 120.300 0.329 0.000 2.314 112 Y HA -0.235 4.315 4.550 0.000 0.000 0.293 112 Y C 2.437 178.415 175.900 0.128 0.000 1.129 112 Y CA 1.548 59.760 58.100 0.186 0.000 1.201 112 Y CB -0.863 37.721 38.460 0.206 0.000 0.999 112 Y HN 0.380 nan 8.280 nan 0.000 0.541 113 W N 1.564 122.963 121.300 0.165 0.000 2.358 113 W HA -0.180 4.480 4.660 0.000 0.000 0.303 113 W C 1.342 177.840 176.519 -0.036 0.000 1.208 113 W CA 1.664 59.054 57.345 0.075 0.000 1.274 113 W CB 0.054 29.578 29.460 0.108 0.000 1.138 113 W HN 0.097 nan 8.180 nan 0.000 0.515 114 E N 0.819 120.979 120.200 -0.066 0.000 2.106 114 E HA -0.211 4.139 4.350 0.000 0.000 0.192 114 E C 2.072 178.466 176.600 -0.344 0.000 0.984 114 E CA 1.294 57.541 56.400 -0.255 0.000 0.806 114 E CB -0.846 28.760 29.700 -0.157 0.000 0.750 114 E HN 0.342 nan 8.360 nan 0.000 0.458 115 L N 0.280 121.278 121.223 -0.376 0.000 2.068 115 L HA -0.043 4.297 4.340 0.000 0.000 0.204 115 L C 2.117 178.839 176.870 -0.245 0.000 1.076 115 L CA 1.451 56.064 54.840 -0.378 0.000 0.753 115 L CB -0.307 41.421 42.059 -0.552 0.000 0.910 115 L HN 0.017 nan 8.230 nan 0.000 0.439 116 L N -2.210 118.899 121.223 -0.190 0.000 2.253 116 L HA 0.042 4.382 4.340 0.000 0.000 0.205 116 L C 2.013 178.741 176.870 -0.237 0.000 1.078 116 L CA 0.261 55.021 54.840 -0.134 0.000 0.805 116 L CB -0.121 41.916 42.059 -0.036 0.000 0.963 116 L HN 0.066 nan 8.230 nan 0.000 0.459 117 V N -1.293 118.372 119.914 -0.416 0.000 2.599 117 V HA -0.033 4.087 4.120 0.000 0.000 0.237 117 V C 2.264 177.886 176.094 -0.787 0.000 1.081 117 V CA 0.615 62.513 62.300 -0.670 0.000 1.107 117 V CB -0.101 31.113 31.823 -1.016 0.000 0.808 117 V HN 0.203 nan 8.190 nan 0.000 0.486 118 M N 0.591 119.688 119.600 -0.838 0.000 2.229 118 M HA -0.031 4.449 4.480 0.000 0.000 0.264 118 M C 2.351 178.403 176.300 -0.413 0.000 1.063 118 M CA 1.824 56.742 55.300 -0.636 0.000 1.114 118 M CB -1.534 30.755 32.600 -0.519 0.000 1.387 118 M HN 0.407 nan 8.290 nan 0.000 0.420 119 A N 0.442 123.058 122.820 -0.339 0.000 1.908 119 A HA -0.050 4.270 4.320 0.000 0.000 0.218 119 A C 2.455 179.928 177.584 -0.185 0.000 1.181 119 A CA 2.233 54.139 52.037 -0.218 0.000 0.627 119 A CB -0.867 18.029 19.000 -0.173 0.000 0.818 119 A HN 0.473 nan 8.150 nan 0.000 0.445 120 A N -0.693 121.989 122.820 -0.231 0.000 1.930 120 A HA 0.066 4.386 4.320 0.000 0.000 0.217 120 A C 2.225 179.684 177.584 -0.208 0.000 1.175 120 A CA 1.628 53.604 52.037 -0.102 0.000 0.627 120 A CB -0.867 18.133 19.000 -0.001 0.000 0.815 120 A HN 0.377 nan 8.150 nan 0.000 0.443 121 V N 0.084 119.627 119.914 -0.617 0.000 2.261 121 V HA -0.294 3.826 4.120 0.000 0.000 0.246 121 V C 2.655 178.668 176.094 -0.135 0.000 1.047 121 V CA 2.404 64.407 62.300 -0.495 0.000 1.015 121 V CB -0.832 30.650 31.823 -0.568 0.000 0.642 121 V HN 0.536 nan 8.190 nan 0.000 0.446 122 R N -0.509 119.898 120.500 -0.155 0.000 2.090 122 R HA -0.008 4.332 4.340 0.000 0.000 0.228 122 R C 2.281 178.561 176.300 -0.034 0.000 1.110 122 R CA 1.131 57.183 56.100 -0.080 0.000 0.973 122 R CB -0.374 29.867 30.300 -0.098 0.000 0.869 122 R HN 0.401 nan 8.270 nan 0.000 0.440 123 L N 0.123 121.328 121.223 -0.030 0.000 2.093 123 L HA -0.127 4.213 4.340 0.000 0.000 0.208 123 L C 2.613 179.507 176.870 0.040 0.000 1.085 123 L CA 1.134 55.975 54.840 0.002 0.000 0.755 123 L CB -0.472 41.587 42.059 -0.001 0.000 0.904 123 L HN 0.245 nan 8.230 nan 0.000 0.435 124 A N -0.035 122.844 122.820 0.097 0.000 1.877 124 A HA -0.200 4.120 4.320 0.000 0.000 0.216 124 A C 2.397 180.031 177.584 0.082 0.000 1.186 124 A CA 1.386 53.502 52.037 0.131 0.000 0.620 124 A CB -0.473 18.694 19.000 0.277 0.000 0.822 124 A HN 0.277 nan 8.150 nan 0.000 0.443 125 R N -1.053 119.490 120.500 0.071 0.000 2.091 125 R HA -0.144 4.196 4.340 0.000 0.000 0.238 125 R C 2.299 178.615 176.300 0.026 0.000 1.136 125 R CA 1.336 57.463 56.100 0.044 0.000 0.959 125 R CB -0.544 29.774 30.300 0.030 0.000 0.856 125 R HN 0.556 nan 8.270 nan 0.000 0.437 126 G N -0.043 108.768 108.800 0.018 0.000 2.430 126 G HA2 -0.099 3.861 3.960 0.000 0.000 0.216 126 G HA3 -0.099 3.861 3.960 0.000 0.000 0.216 126 G C 1.317 176.223 174.900 0.010 0.000 1.146 126 G CA 0.126 45.232 45.100 0.010 0.000 0.793 126 G HN 0.141 nan 8.290 nan 0.000 0.537 127 L N -0.073 121.157 121.223 0.012 0.000 2.575 127 L HA 0.189 4.529 4.340 0.000 0.000 0.228 127 L C 2.623 179.495 176.870 0.003 0.000 1.075 127 L CA -0.127 54.716 54.840 0.004 0.000 0.867 127 L CB 0.237 42.292 42.059 -0.006 0.000 1.097 127 L HN -0.021 nan 8.230 nan 0.000 0.485 128 V N 1.314 121.236 119.914 0.013 0.000 2.324 128 V HA -0.186 3.934 4.120 0.000 0.000 0.250 128 V C -0.249 175.847 176.094 0.004 0.000 1.060 128 V CA 2.200 64.505 62.300 0.009 0.000 1.042 128 V CB -1.258 30.577 31.823 0.020 0.000 0.650 128 V HN 0.307 nan 8.190 nan 0.000 0.450 129 P HA -0.115 nan 4.420 nan 0.000 0.216 129 P C 1.675 178.977 177.300 0.003 0.000 1.150 129 P CA 1.813 64.916 63.100 0.006 0.000 0.837 129 P CB -0.287 31.417 31.700 0.008 0.000 0.786 130 G N -1.046 107.756 108.800 0.003 0.000 2.394 130 G HA2 -0.232 3.728 3.960 0.000 0.000 0.215 130 G HA3 -0.232 3.728 3.960 0.000 0.000 0.215 130 G C 1.555 176.453 174.900 -0.004 0.000 1.165 130 G CA 0.612 45.713 45.100 0.003 0.000 0.784 130 G HN 0.195 nan 8.290 nan 0.000 0.535 131 M N -0.165 119.429 119.600 -0.011 0.000 2.086 131 M HA 0.017 4.497 4.480 0.000 0.000 0.261 131 M C 2.622 178.913 176.300 -0.015 0.000 1.067 131 M CA 1.497 56.785 55.300 -0.020 0.000 1.116 131 M CB -0.096 32.489 32.600 -0.026 0.000 1.348 131 M HN 0.258 nan 8.290 nan 0.000 0.407 132 R N 0.045 120.540 120.500 -0.009 0.000 2.080 132 R HA -0.176 4.164 4.340 0.000 0.000 0.236 132 R C 1.977 178.274 176.300 -0.005 0.000 1.137 132 R CA 1.935 58.031 56.100 -0.007 0.000 0.943 132 R CB -0.466 29.832 30.300 -0.004 0.000 0.846 132 R HN 0.454 nan 8.270 nan 0.000 0.431 133 A N 0.768 123.586 122.820 -0.002 0.000 2.019 133 A HA -0.135 4.185 4.320 0.000 0.000 0.219 133 A C 2.018 179.601 177.584 -0.001 0.000 1.164 133 A CA 1.378 53.415 52.037 0.000 0.000 0.644 133 A CB -0.344 18.658 19.000 0.003 0.000 0.805 133 A HN 0.384 nan 8.150 nan 0.000 0.449 134 R N -1.730 118.768 120.500 -0.004 0.000 2.299 134 R HA 0.207 4.547 4.340 0.000 0.000 0.197 134 R C 1.262 177.557 176.300 -0.009 0.000 0.971 134 R CA 0.591 56.688 56.100 -0.005 0.000 1.030 134 R CB 0.017 30.312 30.300 -0.010 0.000 0.932 134 R HN 0.674 nan 8.270 nan 0.000 0.477 135 G N -0.702 108.093 108.800 -0.010 0.000 2.184 135 G HA2 -0.104 3.856 3.960 0.000 0.000 0.206 135 G HA3 -0.104 3.856 3.960 0.000 0.000 0.206 135 G C 0.317 175.208 174.900 -0.014 0.000 0.995 135 G CA -0.457 44.637 45.100 -0.010 0.000 0.651 135 G HN 0.744 nan 8.290 nan 0.000 0.511 136 G N -1.921 106.867 108.800 -0.019 0.000 2.325 136 G HA2 0.663 4.623 3.960 0.000 0.000 0.285 136 G HA3 0.663 4.623 3.960 0.000 0.000 0.285 136 G C 0.278 175.158 174.900 -0.033 0.000 1.303 136 G CA 1.104 46.190 45.100 -0.023 0.000 0.970 136 G HN 2.393 nan 8.290 nan 0.000 0.490 137 G N -1.839 106.938 108.800 -0.038 0.000 2.321 137 G HA2 0.842 4.802 3.960 0.000 0.000 0.296 137 G HA3 0.842 4.802 3.960 0.000 0.000 0.296 137 G C -1.022 173.848 174.900 -0.049 0.000 1.287 137 G CA 0.963 46.032 45.100 -0.051 0.000 0.846 137 G HN 2.383 nan 8.290 nan 0.000 0.508 138 A N -0.531 122.254 122.820 -0.059 0.000 2.422 138 A HA 0.856 5.176 4.320 0.000 0.000 0.302 138 A C -1.009 176.543 177.584 -0.053 0.000 1.041 138 A CA -0.523 51.487 52.037 -0.045 0.000 0.708 138 A CB 1.162 20.142 19.000 -0.033 0.000 1.257 138 A HN 0.900 nan 8.150 nan 0.000 0.414 139 I N 3.232 123.773 120.570 -0.050 0.000 2.533 139 I HA 0.433 4.603 4.170 0.000 0.000 0.290 139 I C -1.018 175.028 176.117 -0.117 0.000 1.056 139 I CA -0.535 60.705 61.300 -0.101 0.000 1.057 139 I CB 1.822 39.753 38.000 -0.116 0.000 1.240 139 I HN 0.424 nan 8.210 nan 0.000 0.423 140 I N 4.867 125.360 120.570 -0.128 0.000 2.509 140 I HA 0.361 4.531 4.170 0.000 0.000 0.293 140 I C -0.692 175.316 176.117 -0.182 0.000 1.020 140 I CA -0.686 60.580 61.300 -0.057 0.000 1.088 140 I CB 1.802 39.891 38.000 0.147 0.000 1.267 140 I HN 0.560 nan 8.210 nan 0.000 0.430 141 H N 3.376 122.521 119.070 0.124 0.000 2.511 141 H HA 0.249 4.805 4.556 0.000 0.000 0.328 141 H C 0.107 175.518 175.328 0.138 0.000 1.044 141 H CA -0.337 55.787 56.048 0.127 0.000 1.212 141 H CB 1.077 30.895 29.762 0.094 0.000 1.428 141 H HN 0.476 nan 8.280 nan 0.000 0.483 142 N N 3.118 122.001 118.700 0.304 0.000 2.482 142 N HA 0.285 5.025 4.740 0.000 0.000 0.242 142 N C 0.118 175.725 175.510 0.161 0.000 1.100 142 N CA -0.282 52.954 53.050 0.309 0.000 0.946 142 N CB 0.405 39.115 38.487 0.371 0.000 1.227 142 N HN 0.696 nan 8.380 nan 0.000 0.508 143 A N 3.068 125.930 122.820 0.070 0.000 3.585 143 A HA 0.483 4.803 4.320 0.000 0.000 0.191 143 A C 0.363 177.930 177.584 -0.028 0.000 1.981 143 A CA 0.169 52.195 52.037 -0.019 0.000 1.145 143 A CB -0.026 18.930 19.000 -0.075 0.000 1.217 143 A HN 0.578 nan 8.150 nan 0.000 0.404 144 S N -3.191 112.461 115.700 -0.079 0.000 2.680 144 S HA 0.200 4.670 4.470 0.000 0.000 0.284 144 S C 0.315 174.890 174.600 -0.041 0.000 1.055 144 S CA 0.027 58.227 58.200 -0.002 0.000 0.849 144 S CB -0.102 63.142 63.200 0.075 0.000 1.068 144 S HN 1.001 nan 8.310 nan 0.000 0.453 145 I N 2.225 122.826 120.570 0.050 0.000 2.300 145 I HA -0.177 3.993 4.170 0.000 0.000 0.252 145 I C 2.018 178.238 176.117 0.171 0.000 1.119 145 I CA 2.076 63.488 61.300 0.188 0.000 1.384 145 I CB -0.147 37.987 38.000 0.224 0.000 1.062 145 I HN 0.780 nan 8.210 nan 0.000 0.426 146 C N 0.988 120.362 119.300 0.122 0.000 2.437 146 C HA -0.014 4.446 4.460 0.000 0.000 0.283 146 C C 2.930 177.944 174.990 0.040 0.000 1.424 146 C CA 0.644 59.721 59.018 0.098 0.000 1.782 146 C CB -1.758 26.092 27.740 0.184 0.000 1.833 146 C HN 0.679 nan 8.230 nan 0.000 0.532 147 A N 0.618 123.440 122.820 0.004 0.000 2.121 147 A HA 0.007 4.327 4.320 0.000 0.000 0.218 147 A C 2.090 179.710 177.584 0.060 0.000 1.154 147 A CA 2.187 54.218 52.037 -0.010 0.000 0.679 147 A CB -0.286 18.677 19.000 -0.060 0.000 0.795 147 A HN 0.697 nan 8.150 nan 0.000 0.458 148 V N -4.772 115.220 119.914 0.130 0.000 3.473 148 V HA 0.283 4.403 4.120 0.000 0.000 0.253 148 V C 0.579 176.739 176.094 0.110 0.000 1.340 148 V CA 0.486 62.872 62.300 0.144 0.000 1.103 148 V CB -0.171 31.790 31.823 0.229 0.000 0.881 148 V HN 0.375 nan 8.190 nan 0.000 0.451 149 Q N 2.768 122.642 119.800 0.123 0.000 2.523 149 Q HA 0.460 4.800 4.340 0.000 0.000 0.251 149 Q C -2.810 173.239 176.000 0.081 0.000 1.033 149 Q CA -2.194 53.665 55.803 0.093 0.000 0.746 149 Q CB 2.141 30.936 28.738 0.096 0.000 1.189 149 Q HN 0.426 nan 8.270 nan 0.000 0.508 150 P HA 0.050 nan 4.420 nan 0.000 0.271 150 P C -0.613 176.698 177.300 0.018 0.000 1.216 150 P CA 0.039 63.163 63.100 0.040 0.000 0.771 150 P CB 1.036 32.765 31.700 0.048 0.000 0.864 151 L N 4.241 125.405 121.223 -0.099 0.000 2.326 151 L HA 0.202 4.542 4.340 0.000 0.000 0.278 151 L C 2.127 178.797 176.870 -0.334 0.000 1.092 151 L CA -0.733 53.958 54.840 -0.248 0.000 0.810 151 L CB 0.568 42.271 42.059 -0.594 0.000 1.153 151 L HN 0.596 nan 8.230 nan 0.000 0.439 152 W N 2.995 124.217 121.300 -0.131 0.000 2.342 152 W HA -0.264 4.396 4.660 -0.000 0.000 0.297 152 W C 1.513 178.010 176.519 -0.036 0.000 1.213 152 W CA 1.066 58.394 57.345 -0.029 0.000 1.251 152 W CB -1.091 28.418 29.460 0.082 0.000 1.136 152 W HN 0.726 nan 8.180 nan 0.000 0.526 153 Y N 2.266 121.999 120.300 -0.945 0.000 2.546 153 Y HA 0.199 4.749 4.550 0.000 0.000 0.287 153 Y C 0.875 176.503 175.900 -0.453 0.000 1.158 153 Y CA 0.797 58.328 58.100 -0.948 0.000 1.307 153 Y CB -1.090 36.482 38.460 -1.479 0.000 1.036 153 Y HN 0.197 nan 8.280 nan 0.000 0.532 154 E N 1.125 121.000 120.200 -0.543 0.000 3.898 154 E HA 0.238 4.588 4.350 0.000 0.000 0.219 154 E C -2.490 173.965 176.600 -0.241 0.000 1.207 154 E CA -2.035 54.150 56.400 -0.358 0.000 1.240 154 E CB 0.889 30.335 29.700 -0.423 0.000 1.239 154 E HN 0.110 nan 8.360 nan 0.000 0.422 155 P HA -0.177 nan 4.420 nan 0.000 0.215 155 P C 1.514 178.701 177.300 -0.188 0.000 1.153 155 P CA 0.986 64.030 63.100 -0.093 0.000 0.853 155 P CB 0.295 31.999 31.700 0.006 0.000 0.788 156 I N -1.597 118.669 120.570 -0.506 0.000 2.163 156 I HA -0.280 3.890 4.170 0.000 0.000 0.243 156 I C 2.807 178.718 176.117 -0.344 0.000 1.085 156 I CA 1.648 62.504 61.300 -0.740 0.000 1.347 156 I CB -0.943 36.386 38.000 -1.118 0.000 1.044 156 I HN -0.126 nan 8.210 nan 0.000 0.408 157 Y N 2.464 122.460 120.300 -0.507 0.000 2.165 157 Y HA -0.317 4.233 4.550 0.000 0.000 0.286 157 Y C 2.474 178.301 175.900 -0.122 0.000 1.155 157 Y CA 1.858 59.786 58.100 -0.288 0.000 1.164 157 Y CB -0.333 37.957 38.460 -0.284 0.000 0.978 157 Y HN 0.222 nan 8.280 nan 0.000 0.513 158 N N -0.146 118.557 118.700 0.005 0.000 2.058 158 N HA -0.190 4.550 4.740 0.000 0.000 0.191 158 N C 2.014 177.517 175.510 -0.011 0.000 1.037 158 N CA 1.848 54.889 53.050 -0.015 0.000 0.848 158 N CB -0.860 37.639 38.487 0.019 0.000 1.021 158 N HN 0.310 nan 8.380 nan 0.000 0.422 159 V N 1.500 121.449 119.914 0.058 0.000 2.295 159 V HA -0.221 3.899 4.120 0.000 0.000 0.246 159 V C 2.586 178.760 176.094 0.133 0.000 1.049 159 V CA 2.302 64.687 62.300 0.142 0.000 1.024 159 V CB -1.137 30.876 31.823 0.316 0.000 0.648 159 V HN 0.557 nan 8.190 nan 0.000 0.447 160 T N -2.684 111.938 114.554 0.114 0.000 2.942 160 T HA -0.106 4.244 4.350 0.000 0.000 0.265 160 T C 1.875 176.575 174.700 0.000 0.000 1.062 160 T CA 0.645 62.833 62.100 0.146 0.000 1.139 160 T CB -0.196 68.805 68.868 0.221 0.000 0.883 160 T HN 0.254 nan 8.240 nan 0.000 0.468 161 K N 1.745 122.053 120.400 -0.154 0.000 2.097 161 K HA 0.189 4.509 4.320 0.000 0.000 0.206 161 K C 2.717 179.263 176.600 -0.091 0.000 1.049 161 K CA 1.308 57.468 56.287 -0.211 0.000 0.933 161 K CB -0.914 31.323 32.500 -0.437 0.000 0.717 161 K HN 0.508 nan 8.250 nan 0.000 0.442 162 A N 1.565 124.363 122.820 -0.037 0.000 1.902 162 A HA -0.114 4.206 4.320 0.000 0.000 0.217 162 A C 2.432 180.040 177.584 0.040 0.000 1.181 162 A CA 2.103 54.147 52.037 0.012 0.000 0.623 162 A CB -0.601 18.424 19.000 0.041 0.000 0.818 162 A HN 0.302 nan 8.150 nan 0.000 0.443 163 A N -0.510 122.360 122.820 0.083 0.000 1.902 163 A HA -0.050 4.270 4.320 0.000 0.000 0.217 163 A C 2.143 179.773 177.584 0.077 0.000 1.181 163 A CA 1.774 53.892 52.037 0.134 0.000 0.623 163 A CB -0.614 18.552 19.000 0.278 0.000 0.818 163 A HN 0.759 nan 8.150 nan 0.000 0.443 164 L N -0.741 120.488 121.223 0.011 0.000 2.046 164 L HA -0.105 4.235 4.340 0.000 0.000 0.208 164 L C 2.459 179.310 176.870 -0.031 0.000 1.077 164 L CA 2.511 57.334 54.840 -0.027 0.000 0.747 164 L CB -0.471 41.551 42.059 -0.061 0.000 0.896 164 L HN 0.534 nan 8.230 nan 0.000 0.432 165 M N -1.504 118.075 119.600 -0.035 0.000 2.108 165 M HA -0.259 4.221 4.480 0.000 0.000 0.261 165 M C 2.241 178.513 176.300 -0.047 0.000 1.066 165 M CA 2.348 57.617 55.300 -0.052 0.000 1.107 165 M CB -0.115 32.453 32.600 -0.054 0.000 1.356 165 M HN 0.484 nan 8.290 nan 0.000 0.406 166 M N 0.047 119.644 119.600 -0.005 0.000 2.175 166 M HA -0.138 4.342 4.480 0.000 0.000 0.264 166 M C 1.728 178.014 176.300 -0.024 0.000 1.063 166 M CA 1.717 57.016 55.300 -0.002 0.000 1.119 166 M CB -0.835 31.789 32.600 0.040 0.000 1.377 166 M HN 0.414 nan 8.290 nan 0.000 0.415 167 F N -0.140 119.732 119.950 -0.130 0.000 2.126 167 F HA -0.190 4.337 4.527 0.000 0.000 0.299 167 F C 2.518 178.172 175.800 -0.243 0.000 1.096 167 F CA 1.982 59.874 58.000 -0.180 0.000 1.255 167 F CB -1.145 37.710 39.000 -0.243 0.000 0.997 167 F HN 0.288 nan 8.300 nan 0.000 0.479 168 S N -0.075 115.343 115.700 -0.471 0.000 2.365 168 S HA -0.310 4.160 4.470 0.000 0.000 0.225 168 S C 2.192 176.622 174.600 -0.284 0.000 1.039 168 S CA 1.914 59.849 58.200 -0.442 0.000 1.033 168 S CB -0.518 62.595 63.200 -0.145 0.000 0.887 168 S HN 0.405 nan 8.310 nan 0.000 0.447 169 K N 0.820 121.097 120.400 -0.205 0.000 2.057 169 K HA -0.072 4.248 4.320 0.000 0.000 0.207 169 K C 2.286 178.780 176.600 -0.175 0.000 1.049 169 K CA 2.365 58.563 56.287 -0.148 0.000 0.931 169 K CB -1.174 31.267 32.500 -0.099 0.000 0.714 169 K HN 0.618 nan 8.250 nan 0.000 0.440 170 T N -0.868 113.552 114.554 -0.223 0.000 2.821 170 T HA -0.130 4.220 4.350 0.000 0.000 0.267 170 T C 1.827 176.367 174.700 -0.266 0.000 1.046 170 T CA 1.170 63.149 62.100 -0.201 0.000 1.139 170 T CB -0.417 68.364 68.868 -0.144 0.000 0.871 170 T HN 0.161 nan 8.240 nan 0.000 0.454 171 L N 1.764 122.702 121.223 -0.475 0.000 2.056 171 L HA 0.301 4.641 4.340 0.000 0.000 0.207 171 L C 2.873 179.622 176.870 -0.201 0.000 1.078 171 L CA 1.650 56.246 54.840 -0.406 0.000 0.749 171 L CB -1.217 40.468 42.059 -0.624 0.000 0.901 171 L HN 0.354 nan 8.230 nan 0.000 0.433 172 A N -0.969 121.747 122.820 -0.172 0.000 1.908 172 A HA -0.266 4.054 4.320 0.000 0.000 0.218 172 A C 2.366 179.896 177.584 -0.090 0.000 1.181 172 A CA 2.567 54.543 52.037 -0.101 0.000 0.627 172 A CB -1.410 17.539 19.000 -0.086 0.000 0.818 172 A HN 0.625 nan 8.150 nan 0.000 0.445 173 T N -2.582 111.914 114.554 -0.096 0.000 2.951 173 T HA -0.079 4.271 4.350 0.000 0.000 0.268 173 T C 1.691 176.353 174.700 -0.062 0.000 1.073 173 T CA 1.430 63.486 62.100 -0.074 0.000 1.134 173 T CB -0.196 68.632 68.868 -0.067 0.000 0.884 173 T HN 0.624 nan 8.240 nan 0.000 0.479 174 E N 1.049 121.206 120.200 -0.071 0.000 2.107 174 E HA -0.070 4.280 4.350 0.000 0.000 0.191 174 E C 2.005 178.581 176.600 -0.040 0.000 0.982 174 E CA 1.333 57.703 56.400 -0.051 0.000 0.809 174 E CB 0.113 29.781 29.700 -0.053 0.000 0.756 174 E HN 0.582 nan 8.360 nan 0.000 0.459 175 V N -1.361 118.525 119.914 -0.047 0.000 3.578 175 V HA 0.133 4.253 4.120 0.000 0.000 0.290 175 V C 1.795 177.869 176.094 -0.033 0.000 1.376 175 V CA -0.030 62.250 62.300 -0.033 0.000 1.083 175 V CB 0.213 32.020 31.823 -0.027 0.000 0.911 175 V HN 0.138 nan 8.190 nan 0.000 0.433 176 I N 2.880 123.425 120.570 -0.041 0.000 2.454 176 I HA -0.181 3.989 4.170 0.000 0.000 0.254 176 I C 2.501 178.600 176.117 -0.030 0.000 1.156 176 I CA 2.201 63.476 61.300 -0.041 0.000 1.433 176 I CB -0.350 37.616 38.000 -0.056 0.000 1.082 176 I HN 0.571 nan 8.210 nan 0.000 0.432 177 K N -0.604 119.781 120.400 -0.025 0.000 2.281 177 K HA -0.166 4.154 4.320 0.000 0.000 0.203 177 K C 0.761 177.353 176.600 -0.013 0.000 1.046 177 K CA 1.741 58.017 56.287 -0.017 0.000 0.938 177 K CB -0.469 32.022 32.500 -0.014 0.000 0.737 177 K HN 0.295 nan 8.250 nan 0.000 0.458 178 D N 1.072 121.463 120.400 -0.015 0.000 2.325 178 D HA -0.027 4.613 4.640 0.000 0.000 0.225 178 D C -0.220 176.072 176.300 -0.015 0.000 1.096 178 D CA 0.110 54.102 54.000 -0.013 0.000 0.844 178 D CB -0.146 40.647 40.800 -0.012 0.000 0.925 178 D HN 0.293 nan 8.370 nan 0.000 0.513 179 N N 0.480 119.171 118.700 -0.016 0.000 2.747 179 N HA -0.200 4.540 4.740 0.000 0.000 0.249 179 N C -1.068 174.429 175.510 -0.023 0.000 1.107 179 N CA 0.341 53.380 53.050 -0.017 0.000 0.707 179 N CB -1.531 36.948 38.487 -0.013 0.000 1.054 179 N HN 0.275 nan 8.380 nan 0.000 0.555 180 I N 0.883 121.438 120.570 -0.026 0.000 2.339 180 I HA 0.291 4.461 4.170 0.000 0.000 0.290 180 I C 0.451 176.549 176.117 -0.032 0.000 0.994 180 I CA -0.621 60.661 61.300 -0.029 0.000 1.191 180 I CB 1.350 39.335 38.000 -0.026 0.000 1.343 180 I HN -0.022 nan 8.210 nan 0.000 0.458 181 R N 5.492 125.974 120.500 -0.031 0.000 2.255 181 R HA 0.608 4.948 4.340 0.000 0.000 0.326 181 R C -1.156 175.134 176.300 -0.016 0.000 0.986 181 R CA -0.669 55.414 56.100 -0.028 0.000 0.847 181 R CB 1.894 32.179 30.300 -0.026 0.000 1.111 181 R HN 0.333 nan 8.270 nan 0.000 0.452 182 V N 4.121 124.028 119.914 -0.011 0.000 2.417 182 V HA 0.407 4.527 4.120 0.000 0.000 0.291 182 V C -0.133 175.986 176.094 0.042 0.000 1.024 182 V CA -0.786 61.521 62.300 0.012 0.000 0.861 182 V CB 1.525 33.354 31.823 0.011 0.000 0.985 182 V HN 0.797 nan 8.190 nan 0.000 0.436 183 N N 1.727 120.474 118.700 0.079 0.000 2.571 183 N HA 0.539 5.279 4.740 0.000 0.000 0.273 183 N C -1.525 174.060 175.510 0.125 0.000 1.340 183 N CA -0.378 52.737 53.050 0.110 0.000 0.789 183 N CB 2.379 40.998 38.487 0.220 0.000 1.514 183 N HN 0.673 nan 8.380 nan 0.000 0.499 184 C N 1.128 120.471 119.300 0.071 0.000 2.507 184 C HA 0.708 5.168 4.460 0.000 0.000 0.319 184 C C -0.580 174.377 174.990 -0.056 0.000 1.208 184 C CA -0.464 58.572 59.018 0.030 0.000 1.619 184 C CB -0.477 27.244 27.740 -0.033 0.000 2.230 184 C HN 0.585 nan 8.230 nan 0.000 0.492 185 I N 5.455 125.945 120.570 -0.133 0.000 2.474 185 I HA 0.384 4.554 4.170 0.000 0.000 0.294 185 I C -0.652 175.318 176.117 -0.244 0.000 1.005 185 I CA -0.230 60.904 61.300 -0.278 0.000 1.113 185 I CB 1.603 39.244 38.000 -0.598 0.000 1.289 185 I HN 0.621 nan 8.210 nan 0.000 0.436 186 N N 7.137 125.597 118.700 -0.399 0.000 2.706 186 N HA 0.376 5.116 4.740 0.000 0.000 0.240 186 N C -2.684 172.697 175.510 -0.215 0.000 1.039 186 N CA -1.513 51.281 53.050 -0.427 0.000 0.888 186 N CB 1.496 39.335 38.487 -1.080 0.000 1.128 186 N HN 0.164 nan 8.380 nan 0.000 0.512 187 P HA 0.226 nan 4.420 nan 0.000 0.277 187 P C 0.599 177.946 177.300 0.079 0.000 1.240 187 P CA -0.235 62.895 63.100 0.050 0.000 0.798 187 P CB 1.144 32.928 31.700 0.139 0.000 0.979 188 G N 1.498 110.338 108.800 0.067 0.000 2.829 188 G HA2 0.323 4.283 3.960 0.000 0.000 0.173 188 G HA3 0.323 4.283 3.960 0.000 0.000 0.173 188 G C -0.537 174.360 174.900 -0.006 0.000 1.476 188 G CA -0.741 44.379 45.100 0.033 0.000 1.072 188 G HN 0.392 nan 8.290 nan 0.000 0.577 189 L N 1.532 122.634 121.223 -0.200 0.000 2.456 189 L HA 0.239 4.579 4.340 0.000 0.000 0.277 189 L C -0.595 176.128 176.870 -0.244 0.000 1.124 189 L CA -0.153 54.392 54.840 -0.491 0.000 0.880 189 L CB 0.262 41.516 42.059 -1.341 0.000 1.192 189 L HN 0.136 nan 8.230 nan 0.000 0.463 190 I N 4.916 125.557 120.570 0.118 0.000 2.406 190 I HA 0.190 4.360 4.170 0.000 0.000 0.290 190 I C -0.068 176.314 176.117 0.442 0.000 0.999 190 I CA -0.948 60.514 61.300 0.270 0.000 1.124 190 I CB 1.662 39.810 38.000 0.246 0.000 1.289 190 I HN 0.381 nan 8.210 nan 0.000 0.441 191 L N 8.087 129.539 121.223 0.380 0.000 2.485 191 L HA 0.293 4.633 4.340 0.000 0.000 0.279 191 L C 0.494 177.501 176.870 0.228 0.000 1.124 191 L CA 0.764 55.727 54.840 0.204 0.000 0.888 191 L CB -0.340 41.730 42.059 0.018 0.000 1.217 191 L HN 0.886 nan 8.230 nan 0.000 0.464 192 T N 1.917 116.680 114.554 0.349 0.000 2.864 192 T HA 0.582 4.932 4.350 0.000 0.000 0.289 192 T C -2.096 172.719 174.700 0.191 0.000 1.082 192 T CA -1.605 60.642 62.100 0.245 0.000 1.009 192 T CB 1.383 70.406 68.868 0.257 0.000 1.234 192 T HN 0.209 nan 8.240 nan 0.000 0.526 193 P HA -0.008 nan 4.420 nan 0.000 0.217 193 P C 0.810 178.109 177.300 -0.002 0.000 1.150 193 P CA 0.934 64.047 63.100 0.022 0.000 0.832 193 P CB -0.038 31.659 31.700 -0.005 0.000 0.787 194 D N -2.047 118.344 120.400 -0.014 0.000 2.218 194 D HA -0.138 4.502 4.640 0.000 0.000 0.204 194 D C 1.774 178.019 176.300 -0.091 0.000 0.976 194 D CA 0.879 54.820 54.000 -0.099 0.000 0.853 194 D CB -0.677 40.020 40.800 -0.173 0.000 0.939 194 D HN 0.283 nan 8.370 nan 0.000 0.481 195 W N 0.790 122.090 121.300 -0.000 0.000 2.381 195 W HA -0.004 4.656 4.660 0.000 0.000 0.301 195 W C 2.276 178.780 176.519 -0.025 0.000 1.205 195 W CA 0.277 57.641 57.345 0.031 0.000 1.285 195 W CB -0.211 29.277 29.460 0.048 0.000 1.133 195 W HN -0.066 nan 8.180 nan 0.000 0.521 196 I N 0.231 120.879 120.570 0.130 0.000 2.202 196 I HA -0.316 3.854 4.170 0.000 0.000 0.242 196 I C 2.502 178.493 176.117 -0.210 0.000 1.091 196 I CA 1.400 62.625 61.300 -0.126 0.000 1.368 196 I CB -0.690 37.098 38.000 -0.353 0.000 1.058 196 I HN -0.082 nan 8.210 nan 0.000 0.410 197 K N 0.738 121.039 120.400 -0.165 0.000 2.044 197 K HA -0.215 4.105 4.320 0.000 0.000 0.210 197 K C 2.078 178.596 176.600 -0.138 0.000 1.049 197 K CA 2.181 58.368 56.287 -0.167 0.000 0.927 197 K CB -0.143 32.276 32.500 -0.136 0.000 0.713 197 K HN 0.230 nan 8.250 nan 0.000 0.443 198 T N 0.699 115.192 114.554 -0.102 0.000 2.708 198 T HA -0.114 4.236 4.350 0.000 0.000 0.266 198 T C 1.855 176.467 174.700 -0.147 0.000 1.037 198 T CA 1.340 63.367 62.100 -0.121 0.000 1.146 198 T CB -0.327 68.465 68.868 -0.126 0.000 0.865 198 T HN 0.449 nan 8.240 nan 0.000 0.435 199 A N 1.723 124.534 122.820 -0.014 0.000 1.908 199 A HA -0.180 4.140 4.320 0.000 0.000 0.218 199 A C 2.250 179.808 177.584 -0.043 0.000 1.181 199 A CA 1.794 53.822 52.037 -0.015 0.000 0.627 199 A CB -0.461 18.797 19.000 0.430 0.000 0.818 199 A HN 0.481 nan 8.150 nan 0.000 0.445 200 K N -0.854 119.514 120.400 -0.054 0.000 2.026 200 K HA -0.171 4.149 4.320 0.000 0.000 0.208 200 K C 2.161 178.712 176.600 -0.082 0.000 1.048 200 K CA 1.482 57.731 56.287 -0.064 0.000 0.929 200 K CB -0.134 32.254 32.500 -0.186 0.000 0.713 200 K HN 0.469 nan 8.250 nan 0.000 0.439 201 E N 1.419 121.546 120.200 -0.122 0.000 2.085 201 E HA -0.150 4.200 4.350 0.000 0.000 0.194 201 E C 1.681 178.204 176.600 -0.128 0.000 0.994 201 E CA 1.337 57.668 56.400 -0.115 0.000 0.801 201 E CB -0.183 29.442 29.700 -0.124 0.000 0.743 201 E HN 0.225 nan 8.360 nan 0.000 0.453 202 L N -0.024 121.071 121.223 -0.213 0.000 2.395 202 L HA 0.007 4.347 4.340 0.000 0.000 0.218 202 L C 1.854 178.627 176.870 -0.160 0.000 1.130 202 L CA 1.389 56.081 54.840 -0.246 0.000 0.826 202 L CB -0.320 41.442 42.059 -0.494 0.000 0.941 202 L HN 0.258 nan 8.230 nan 0.000 0.451 203 T N -4.082 110.407 114.554 -0.109 0.000 3.092 203 T HA 0.040 4.390 4.350 0.000 0.000 0.258 203 T C 1.543 176.252 174.700 0.016 0.000 1.031 203 T CA -0.322 61.775 62.100 -0.004 0.000 0.925 203 T CB 0.018 68.930 68.868 0.073 0.000 1.036 203 T HN 0.346 nan 8.240 nan 0.000 0.544 204 K N 1.245 121.640 120.400 -0.009 0.000 2.152 204 K HA -0.114 4.206 4.320 0.000 0.000 0.206 204 K C 0.763 177.368 176.600 0.009 0.000 1.048 204 K CA 1.632 57.919 56.287 0.000 0.000 0.933 204 K CB -0.148 32.340 32.500 -0.019 0.000 0.721 204 K HN 0.176 nan 8.250 nan 0.000 0.447 205 D N 0.678 121.082 120.400 0.007 0.000 2.395 205 D HA 0.010 4.650 4.640 0.000 0.000 0.213 205 D C 0.152 176.464 176.300 0.020 0.000 1.110 205 D CA 0.215 54.222 54.000 0.012 0.000 0.835 205 D CB 0.230 41.035 40.800 0.008 0.000 0.965 205 D HN 0.656 nan 8.370 nan 0.000 0.505 206 N N -1.223 117.494 118.700 0.028 0.000 2.305 206 N HA 0.250 4.990 4.740 0.000 0.000 0.248 206 N C 0.965 176.499 175.510 0.039 0.000 1.290 206 N CA -0.057 53.014 53.050 0.035 0.000 0.873 206 N CB 1.267 39.781 38.487 0.043 0.000 1.261 206 N HN -0.028 nan 8.380 nan 0.000 0.504 207 G N -0.225 108.598 108.800 0.038 0.000 2.229 207 G HA2 -0.106 3.854 3.960 0.000 0.000 0.189 207 G HA3 -0.106 3.854 3.960 0.000 0.000 0.189 207 G C 0.795 175.728 174.900 0.054 0.000 1.000 207 G CA -0.270 44.854 45.100 0.039 0.000 0.663 207 G HN 1.005 nan 8.290 nan 0.000 0.493 208 G N 0.069 108.912 108.800 0.071 0.000 2.187 208 G HA2 -0.249 3.711 3.960 0.000 0.000 0.261 208 G HA3 -0.249 3.711 3.960 0.000 0.000 0.261 208 G C 0.187 175.177 174.900 0.150 0.000 1.000 208 G CA 1.107 46.277 45.100 0.116 0.000 0.718 208 G HN 1.327 nan 8.290 nan 0.000 0.519 209 D N 0.929 121.383 120.400 0.091 0.000 2.551 209 D HA 0.160 4.800 4.640 0.000 0.000 0.223 209 D C 1.785 178.117 176.300 0.054 0.000 1.144 209 D CA -0.442 53.567 54.000 0.015 0.000 1.025 209 D CB -0.734 40.062 40.800 -0.007 0.000 1.085 209 D HN 0.573 nan 8.370 nan 0.000 0.506 210 W N 2.816 124.150 121.300 0.056 0.000 2.402 210 W HA -0.064 4.596 4.660 0.000 0.000 0.286 210 W C 0.879 177.462 176.519 0.107 0.000 1.221 210 W CA 0.086 57.480 57.345 0.082 0.000 1.257 210 W CB -0.434 29.046 29.460 0.033 0.000 1.120 210 W HN 0.145 nan 8.180 nan 0.000 0.551 211 K N 0.882 120.849 120.400 -0.721 0.000 2.097 211 K HA -0.051 4.269 4.320 0.000 0.000 0.205 211 K C 2.630 179.106 176.600 -0.206 0.000 1.050 211 K CA 1.593 57.506 56.287 -0.623 0.000 0.938 211 K CB -0.721 31.267 32.500 -0.854 0.000 0.718 211 K HN 0.261 nan 8.250 nan 0.000 0.442 212 G N 0.688 109.407 108.800 -0.135 0.000 2.418 212 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 212 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 212 G C 1.407 176.337 174.900 0.050 0.000 1.158 212 G CA 0.713 45.793 45.100 -0.033 0.000 0.771 212 G HN 0.296 nan 8.290 nan 0.000 0.545 213 Y N 1.213 121.535 120.300 0.037 0.000 2.097 213 Y HA -0.097 4.453 4.550 0.000 0.000 0.282 213 Y C 2.614 178.591 175.900 0.128 0.000 1.152 213 Y CA 1.569 59.731 58.100 0.104 0.000 1.136 213 Y CB -0.348 38.205 38.460 0.156 0.000 0.975 213 Y HN 0.109 nan 8.280 nan 0.000 0.498 214 L N -0.096 121.214 121.223 0.145 0.000 2.042 214 L HA -0.259 4.081 4.340 0.000 0.000 0.210 214 L C 2.559 179.450 176.870 0.034 0.000 1.076 214 L CA 1.780 56.639 54.840 0.031 0.000 0.749 214 L CB -0.700 41.301 42.059 -0.097 0.000 0.893 214 L HN 0.259 nan 8.230 nan 0.000 0.432 215 Q N 0.282 120.077 119.800 -0.008 0.000 2.124 215 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 215 Q C 2.359 178.349 176.000 -0.017 0.000 0.977 215 Q CA 2.113 57.918 55.803 0.003 0.000 0.850 215 Q CB -0.196 28.525 28.738 -0.028 0.000 0.901 215 Q HN 0.577 nan 8.270 nan 0.000 0.429 216 S N -1.689 113.970 115.700 -0.068 0.000 2.387 216 S HA -0.082 4.388 4.470 0.000 0.000 0.226 216 S C 1.963 176.505 174.600 -0.097 0.000 1.026 216 S CA 1.028 59.176 58.200 -0.087 0.000 0.972 216 S CB -0.686 62.455 63.200 -0.098 0.000 0.814 216 S HN 0.187 nan 8.310 nan 0.000 0.477 217 V N 2.759 122.592 119.914 -0.135 0.000 2.287 217 V HA -0.153 3.967 4.120 0.000 0.000 0.248 217 V C 3.205 179.323 176.094 0.039 0.000 1.053 217 V CA 1.845 64.140 62.300 -0.008 0.000 1.027 217 V CB -1.571 30.260 31.823 0.014 0.000 0.646 217 V HN 0.682 nan 8.190 nan 0.000 0.447 218 A N -0.163 122.670 122.820 0.022 0.000 1.902 218 A HA -0.252 4.068 4.320 0.000 0.000 0.217 218 A C 1.991 179.559 177.584 -0.028 0.000 1.181 218 A CA 2.009 54.018 52.037 -0.046 0.000 0.623 218 A CB -0.688 18.333 19.000 0.035 0.000 0.818 218 A HN 0.541 nan 8.150 nan 0.000 0.443 219 D N -0.658 119.729 120.400 -0.022 0.000 2.149 219 D HA -0.174 4.466 4.640 0.000 0.000 0.198 219 D C 1.887 178.152 176.300 -0.058 0.000 0.990 219 D CA 1.584 55.564 54.000 -0.034 0.000 0.839 219 D CB -0.303 40.477 40.800 -0.033 0.000 0.948 219 D HN 0.789 nan 8.370 nan 0.000 0.460 220 E N -0.577 119.567 120.200 -0.093 0.000 2.072 220 E HA -0.167 4.183 4.350 0.000 0.000 0.190 220 E C 1.604 178.057 176.600 -0.243 0.000 0.982 220 E CA 0.924 57.206 56.400 -0.197 0.000 0.803 220 E CB 0.168 29.686 29.700 -0.303 0.000 0.755 220 E HN 0.372 nan 8.360 nan 0.000 0.453 221 H N -1.011 118.041 119.070 -0.029 0.000 2.604 221 H HA 0.369 4.925 4.556 0.000 0.000 0.273 221 H C -0.103 175.195 175.328 -0.050 0.000 0.971 221 H CA 0.763 56.794 56.048 -0.028 0.000 1.249 221 H CB 0.979 30.719 29.762 -0.036 0.000 1.449 221 H HN 0.113 nan 8.280 nan 0.000 0.512 222 A N 1.576 124.414 122.820 0.030 0.000 2.319 222 A HA 0.425 4.745 4.320 0.000 0.000 0.310 222 A C -1.922 175.653 177.584 -0.016 0.000 1.152 222 A CA -1.466 50.565 52.037 -0.010 0.000 0.783 222 A CB 1.398 20.358 19.000 -0.066 0.000 1.184 222 A HN -0.122 nan 8.150 nan 0.000 0.474 223 P HA -0.153 nan 4.420 nan 0.000 0.219 223 P C 1.244 178.538 177.300 -0.010 0.000 1.146 223 P CA 0.857 63.951 63.100 -0.011 0.000 0.808 223 P CB 0.195 31.890 31.700 -0.008 0.000 0.779 224 I N -0.854 119.709 120.570 -0.011 0.000 3.001 224 I HA -0.107 4.063 4.170 0.000 0.000 0.268 224 I C 0.302 176.416 176.117 -0.005 0.000 1.267 224 I CA 0.803 62.099 61.300 -0.006 0.000 1.472 224 I CB -0.365 37.633 38.000 -0.002 0.000 1.089 224 I HN -0.097 nan 8.210 nan 0.000 0.468 225 K N 1.438 121.831 120.400 -0.012 0.000 3.069 225 K HA -0.228 4.092 4.320 0.000 0.000 0.267 225 K C -0.243 176.364 176.600 0.013 0.000 1.082 225 K CA 0.822 57.105 56.287 -0.006 0.000 0.782 225 K CB -1.453 31.045 32.500 -0.004 0.000 1.230 225 K HN 0.632 nan 8.250 nan 0.000 0.488 226 R N -1.723 118.786 120.500 0.015 0.000 2.716 226 R HA 0.488 4.828 4.340 0.000 0.000 0.271 226 R C -0.949 175.389 176.300 0.062 0.000 1.028 226 R CA -1.109 55.036 56.100 0.076 0.000 0.883 226 R CB 0.540 30.880 30.300 0.068 0.000 1.250 226 R HN -0.146 nan 8.270 nan 0.000 0.465 227 F N 0.997 120.898 119.950 -0.082 0.000 2.406 227 F HA 0.522 5.049 4.527 -0.000 0.000 0.327 227 F C 1.076 176.853 175.800 -0.039 0.000 1.153 227 F CA 0.427 58.366 58.000 -0.102 0.000 1.218 227 F CB 1.167 40.077 39.000 -0.150 0.000 1.215 227 F HN 0.780 nan 8.300 nan 0.000 0.570 228 A N 1.290 124.184 122.820 0.123 0.000 2.304 228 A HA 0.519 4.839 4.320 0.000 0.000 0.271 228 A C -0.141 177.532 177.584 0.147 0.000 1.091 228 A CA -0.315 51.791 52.037 0.114 0.000 0.812 228 A CB -0.019 19.035 19.000 0.090 0.000 1.056 228 A HN 0.772 nan 8.150 nan 0.000 0.489 229 S N 1.117 116.885 115.700 0.114 0.000 2.610 229 S HA 0.433 4.903 4.470 0.000 0.000 0.273 229 S C -2.121 172.543 174.600 0.107 0.000 1.274 229 S CA -1.010 57.254 58.200 0.107 0.000 1.023 229 S CB 0.933 64.183 63.200 0.082 0.000 0.962 229 S HN 0.404 nan 8.310 nan 0.000 0.523 230 P HA -0.152 nan 4.420 nan 0.000 0.216 230 P C 1.455 178.795 177.300 0.066 0.000 1.150 230 P CA 1.274 64.425 63.100 0.086 0.000 0.837 230 P CB 0.044 31.786 31.700 0.069 0.000 0.786 231 E N 0.518 120.754 120.200 0.059 0.000 2.077 231 E HA -0.262 4.088 4.350 0.000 0.000 0.193 231 E C 2.066 178.702 176.600 0.059 0.000 0.989 231 E CA 1.338 57.765 56.400 0.046 0.000 0.800 231 E CB -0.258 29.470 29.700 0.046 0.000 0.746 231 E HN 0.346 nan 8.360 nan 0.000 0.452 232 E N 0.571 120.816 120.200 0.075 0.000 2.106 232 E HA -0.217 4.133 4.350 0.000 0.000 0.192 232 E C 2.321 178.998 176.600 0.128 0.000 0.984 232 E CA 1.021 57.472 56.400 0.085 0.000 0.806 232 E CB -0.300 29.446 29.700 0.077 0.000 0.750 232 E HN 0.324 nan 8.360 nan 0.000 0.458 233 L N 1.411 122.723 121.223 0.148 0.000 2.046 233 L HA -0.033 4.307 4.340 0.000 0.000 0.208 233 L C 2.499 179.560 176.870 0.317 0.000 1.077 233 L CA 2.172 57.148 54.840 0.227 0.000 0.747 233 L CB -0.787 41.407 42.059 0.225 0.000 0.896 233 L HN 0.233 nan 8.230 nan 0.000 0.432 234 A N -0.245 122.684 122.820 0.181 0.000 1.978 234 A HA -0.258 4.062 4.320 0.000 0.000 0.220 234 A C 2.042 179.698 177.584 0.120 0.000 1.170 234 A CA 1.885 53.989 52.037 0.112 0.000 0.636 234 A CB -0.890 18.084 19.000 -0.043 0.000 0.810 234 A HN 0.653 nan 8.150 nan 0.000 0.448 235 N N -0.925 117.832 118.700 0.095 0.000 2.137 235 N HA -0.185 4.555 4.740 0.000 0.000 0.190 235 N C 1.408 176.969 175.510 0.085 0.000 1.017 235 N CA 1.571 54.646 53.050 0.042 0.000 0.859 235 N CB -0.609 37.890 38.487 0.020 0.000 1.002 235 N HN 0.614 nan 8.380 nan 0.000 0.428 236 F N 0.101 120.084 119.950 0.055 0.000 2.186 236 F HA -0.033 4.494 4.527 0.000 0.000 0.299 236 F C 1.842 177.627 175.800 -0.024 0.000 1.090 236 F CA 0.799 58.799 58.000 -0.000 0.000 1.307 236 F CB -0.104 38.855 39.000 -0.068 0.000 1.019 236 F HN -0.106 nan 8.300 nan 0.000 0.489 237 F N -0.785 119.260 119.950 0.159 0.000 2.134 237 F HA -0.216 4.311 4.527 0.000 0.000 0.299 237 F C 2.242 177.987 175.800 -0.092 0.000 1.097 237 F CA 1.302 59.336 58.000 0.056 0.000 1.264 237 F CB -0.934 38.055 39.000 -0.019 0.000 1.001 237 F HN -0.287 nan 8.300 nan 0.000 0.479 238 V N -0.353 119.486 119.914 -0.126 0.000 2.295 238 V HA -0.316 3.804 4.120 0.000 0.000 0.246 238 V C 2.101 178.166 176.094 -0.048 0.000 1.049 238 V CA 1.842 63.941 62.300 -0.336 0.000 1.024 238 V CB -0.868 30.715 31.823 -0.400 0.000 0.648 238 V HN 0.309 nan 8.190 nan 0.000 0.447 239 F N 0.500 120.351 119.950 -0.165 0.000 2.091 239 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 239 F C 2.090 177.802 175.800 -0.147 0.000 1.103 239 F CA 1.790 59.673 58.000 -0.195 0.000 1.228 239 F CB -0.300 38.483 39.000 -0.362 0.000 0.984 239 F HN 0.009 nan 8.300 nan 0.000 0.477 240 L N -0.806 120.341 121.223 -0.125 0.000 2.201 240 L HA -0.244 4.096 4.340 0.000 0.000 0.212 240 L C 1.976 178.778 176.870 -0.113 0.000 1.105 240 L CA 0.846 55.585 54.840 -0.168 0.000 0.775 240 L CB -0.731 41.317 42.059 -0.019 0.000 0.913 240 L HN 0.263 nan 8.230 nan 0.000 0.440 241 C N -0.514 118.796 119.300 0.017 0.000 2.673 241 C HA 0.111 4.571 4.460 0.000 0.000 0.274 241 C C 1.692 176.685 174.990 0.004 0.000 1.276 241 C CA -0.451 58.614 59.018 0.078 0.000 1.701 241 C CB -1.528 26.392 27.740 0.300 0.000 1.836 241 C HN 0.509 nan 8.230 nan 0.000 0.596 242 S N 0.318 115.942 115.700 -0.126 0.000 2.730 242 S HA 0.306 4.776 4.470 0.000 0.000 0.284 242 S C 0.681 175.175 174.600 -0.177 0.000 1.153 242 S CA -0.281 57.836 58.200 -0.140 0.000 0.995 242 S CB 0.736 63.816 63.200 -0.201 0.000 1.058 242 S HN 0.348 nan 8.310 nan 0.000 0.552 243 E N 0.253 120.378 120.200 -0.126 0.000 2.516 243 E HA 0.022 4.372 4.350 0.000 0.000 0.199 243 E C 1.110 177.632 176.600 -0.129 0.000 1.069 243 E CA 0.163 56.501 56.400 -0.103 0.000 0.876 243 E CB -0.021 29.642 29.700 -0.061 0.000 0.843 243 E HN 0.458 nan 8.360 nan 0.000 0.530 244 R N -0.185 120.181 120.500 -0.224 0.000 2.312 244 R HA 0.174 4.514 4.340 0.000 0.000 0.205 244 R C 0.878 176.963 176.300 -0.358 0.000 0.904 244 R CA 0.201 56.165 56.100 -0.227 0.000 1.052 244 R CB 0.521 30.721 30.300 -0.167 0.000 1.014 244 R HN -0.063 nan 8.270 nan 0.000 0.503 245 A N 1.224 123.768 122.820 -0.461 0.000 2.911 245 A HA 0.144 4.464 4.320 0.000 0.000 0.304 245 A C 1.011 178.519 177.584 -0.128 0.000 1.144 245 A CA -0.386 51.418 52.037 -0.389 0.000 0.988 245 A CB -0.254 18.357 19.000 -0.648 0.000 1.141 245 A HN 0.162 nan 8.150 nan 0.000 0.552 246 T N -4.072 110.455 114.554 -0.045 0.000 3.148 246 T HA -0.008 4.342 4.350 0.000 0.000 0.253 246 T C 0.893 175.670 174.700 0.128 0.000 1.134 246 T CA 0.922 63.034 62.100 0.020 0.000 1.051 246 T CB -0.423 68.457 68.868 0.022 0.000 0.959 246 T HN 0.399 nan 8.240 nan 0.000 0.525 247 Y N 1.411 121.707 120.300 -0.008 0.000 2.531 247 Y HA 0.469 5.019 4.550 0.000 0.000 0.249 247 Y C 0.403 176.337 175.900 0.058 0.000 1.168 247 Y CA -1.254 56.860 58.100 0.023 0.000 1.226 247 Y CB 0.554 39.033 38.460 0.031 0.000 1.177 247 Y HN 0.084 nan 8.280 nan 0.000 0.527 248 S N 1.100 116.857 115.700 0.095 0.000 2.405 248 S HA 0.468 4.938 4.470 0.000 0.000 0.291 248 S C -0.629 173.993 174.600 0.038 0.000 1.137 248 S CA -0.247 58.034 58.200 0.134 0.000 1.061 248 S CB 0.470 63.798 63.200 0.212 0.000 1.001 248 S HN 0.001 nan 8.310 nan 0.000 0.507 249 V N 2.278 122.173 119.914 -0.031 0.000 2.569 249 V HA 0.638 4.758 4.120 0.000 0.000 0.301 249 V C 0.752 176.807 176.094 -0.065 0.000 1.044 249 V CA -0.405 61.853 62.300 -0.069 0.000 0.874 249 V CB 1.169 32.902 31.823 -0.149 0.000 1.002 249 V HN 1.019 nan 8.190 nan 0.000 0.424 250 G N 3.923 112.694 108.800 -0.048 0.000 2.198 250 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 250 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 250 G C 0.209 175.051 174.900 -0.098 0.000 1.025 250 G CA 0.563 45.620 45.100 -0.071 0.000 0.769 250 G HN 0.732 nan 8.290 nan 0.000 0.507 251 S N -0.740 114.886 115.700 -0.124 0.000 2.681 251 S HA 0.875 5.345 4.470 0.000 0.000 0.299 251 S C 0.312 174.688 174.600 -0.374 0.000 1.113 251 S CA 0.085 58.100 58.200 -0.308 0.000 1.013 251 S CB 2.002 64.887 63.200 -0.525 0.000 1.076 251 S HN 1.608 nan 8.310 nan 0.000 0.534 252 A N 1.624 124.171 122.820 -0.455 0.000 2.319 252 A HA 0.694 5.014 4.320 0.000 0.000 0.310 252 A C -1.783 175.550 177.584 -0.419 0.000 1.152 252 A CA -0.507 51.323 52.037 -0.345 0.000 0.783 252 A CB 0.290 19.175 19.000 -0.193 0.000 1.184 252 A HN 0.708 nan 8.150 nan 0.000 0.474 253 Y N 1.566 121.781 120.300 -0.142 0.000 2.334 253 Y HA 0.508 5.058 4.550 0.000 0.000 0.336 253 Y C -0.403 175.304 175.900 -0.321 0.000 0.960 253 Y CA -0.610 57.403 58.100 -0.145 0.000 1.164 253 Y CB 1.141 39.476 38.460 -0.208 0.000 1.155 253 Y HN 0.604 nan 8.280 nan 0.000 0.478 254 F N 2.470 122.358 119.950 -0.104 0.000 2.396 254 F HA 0.496 5.023 4.527 -0.000 0.000 0.343 254 F C -0.030 175.645 175.800 -0.207 0.000 1.104 254 F CA -0.704 57.219 58.000 -0.128 0.000 1.161 254 F CB 1.041 40.002 39.000 -0.066 0.000 1.146 254 F HN 0.070 nan 8.300 nan 0.000 0.522 255 V N 3.170 123.044 119.914 -0.067 0.000 2.327 255 V HA 0.209 4.329 4.120 0.000 0.000 0.272 255 V C -0.782 175.321 176.094 0.015 0.000 1.019 255 V CA -0.552 61.690 62.300 -0.098 0.000 0.814 255 V CB 0.880 32.571 31.823 -0.220 0.000 1.040 255 V HN 0.854 nan 8.190 nan 0.000 0.440 256 D N 1.695 122.125 120.400 0.050 0.000 2.530 256 D HA 0.181 4.821 4.640 0.000 0.000 0.253 256 D C 1.303 177.613 176.300 0.016 0.000 1.338 256 D CA 0.431 54.463 54.000 0.053 0.000 0.806 256 D CB 0.359 41.235 40.800 0.127 0.000 1.160 256 D HN 0.681 nan 8.370 nan 0.000 0.514 257 G N 0.309 109.118 108.800 0.016 0.000 2.203 257 G HA2 -0.011 3.949 3.960 0.000 0.000 0.263 257 G HA3 -0.011 3.949 3.960 0.000 0.000 0.263 257 G C 1.274 176.174 174.900 -0.001 0.000 1.012 257 G CA 0.802 45.903 45.100 0.002 0.000 0.749 257 G HN 1.497 nan 8.290 nan 0.000 0.512 258 G N -1.374 107.429 108.800 0.005 0.000 2.175 258 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 258 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 258 G C 1.063 175.960 174.900 -0.003 0.000 0.982 258 G CA 1.320 46.418 45.100 -0.004 0.000 0.641 258 G HN 1.390 nan 8.290 nan 0.000 0.527 259 M N -0.419 119.187 119.600 0.009 0.000 2.213 259 M HA 0.207 4.687 4.480 0.000 0.000 0.263 259 M C 1.315 177.630 176.300 0.025 0.000 1.062 259 M CA 0.948 56.266 55.300 0.030 0.000 1.105 259 M CB -0.040 32.580 32.600 0.033 0.000 1.385 259 M HN 0.346 nan 8.290 nan 0.000 0.417 260 L N 2.248 123.461 121.223 -0.016 0.000 2.477 260 L HA 0.028 4.368 4.340 0.000 0.000 0.272 260 L C 0.631 177.452 176.870 -0.081 0.000 1.157 260 L CA 0.462 55.249 54.840 -0.089 0.000 0.889 260 L CB 0.463 42.340 42.059 -0.303 0.000 1.158 260 L HN 0.090 nan 8.230 nan 0.000 0.473 261 K N 2.255 122.624 120.400 -0.052 0.000 2.400 261 K HA 0.147 4.467 4.320 0.000 0.000 0.194 261 K C 0.536 177.105 176.600 -0.053 0.000 1.033 261 K CA 0.689 56.955 56.287 -0.034 0.000 1.021 261 K CB -0.385 32.113 32.500 -0.003 0.000 0.808 261 K HN 0.834 nan 8.250 nan 0.000 0.505 262 T N -2.567 111.936 114.554 -0.085 0.000 2.949 262 T HA 0.502 4.852 4.350 0.000 0.000 0.287 262 T C 0.791 175.419 174.700 -0.120 0.000 1.034 262 T CA -0.922 61.127 62.100 -0.085 0.000 1.018 262 T CB 1.320 70.142 68.868 -0.076 0.000 1.135 262 T HN -0.126 nan 8.240 nan 0.000 0.532 263 L N 0.000 121.167 121.223 -0.093 0.000 2.949 263 L HA 0.000 4.340 4.340 0.000 0.000 0.249 263 L CA 0.000 54.783 54.840 -0.096 0.000 0.813 263 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502