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 2odf_1_E DATA FIRST_RESID 6 DATA SEQUENCE RFFTEAEGKA VGVENAAAKG DVLLVCEHAS ATIPQKYGTL GLSADVLSSH DATA SEQUENCE AAWDPGALAV ARLLSEKFHA TLVYQRFSRL VYDCNRPPES PSAMPVKSEI DATA SEQUENCE YDIPGNFDLD EAERFARTSA LYVPFHDRVS EIIAERQAAG RKVVVVTIHS DATA SEQUENCE FTPVYHGRFR EVEIGILHDN DSRLADAMLA GAEGASLTVR RNDPYGPEDG DATA SEQUENCE VTHTLRLHAL PDGLLNVMIE IRNDLIANEG EQAAIAGFLH ELMGKALSSI DATA SEQUENCE E 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.289 176.300 -0.018 0.000 0.893 6 R CA 0.000 56.125 56.100 0.042 0.000 0.921 6 R CB 0.000 30.308 30.300 0.014 0.000 0.687 7 F N 0.588 120.416 119.950 -0.204 0.000 2.186 7 F HA 0.259 4.787 4.527 0.001 0.000 0.299 7 F C -0.157 175.314 175.800 -0.549 0.000 1.090 7 F CA 1.254 58.998 58.000 -0.426 0.000 1.307 7 F CB 0.308 38.942 39.000 -0.610 0.000 1.019 7 F HN 0.088 nan 8.300 nan 0.000 0.489 8 F N 0.108 120.158 119.950 0.166 0.000 2.469 8 F HA 0.342 4.870 4.527 0.001 0.000 0.332 8 F C 0.736 176.559 175.800 0.039 0.000 1.103 8 F CA -1.294 56.745 58.000 0.065 0.000 0.979 8 F CB 0.671 39.718 39.000 0.079 0.000 1.137 8 F HN -0.469 nan 8.300 nan 0.000 0.463 9 T N 1.559 116.251 114.554 0.230 0.000 2.908 9 T HA -0.064 4.286 4.350 0.001 0.000 0.325 9 T C 1.449 176.249 174.700 0.165 0.000 1.092 9 T CA 0.156 62.348 62.100 0.155 0.000 1.125 9 T CB 0.512 69.459 68.868 0.131 0.000 1.016 9 T HN 0.790 nan 8.240 nan 0.000 0.550 10 E N 1.304 121.569 120.200 0.109 0.000 2.051 10 E HA -0.168 4.183 4.350 0.001 0.000 0.192 10 E C 2.340 178.988 176.600 0.080 0.000 0.991 10 E CA 1.101 57.554 56.400 0.089 0.000 0.799 10 E CB -0.187 29.550 29.700 0.061 0.000 0.748 10 E HN 0.741 nan 8.360 nan 0.000 0.449 11 A N 0.921 123.786 122.820 0.076 0.000 1.978 11 A HA -0.236 4.085 4.320 0.001 0.000 0.220 11 A C 1.849 179.485 177.584 0.087 0.000 1.170 11 A CA 1.593 53.670 52.037 0.067 0.000 0.636 11 A CB -0.492 18.543 19.000 0.059 0.000 0.810 11 A HN 0.304 nan 8.150 nan 0.000 0.448 12 E N -1.087 119.199 120.200 0.142 0.000 2.204 12 E HA 0.181 4.532 4.350 0.001 0.000 0.195 12 E C 1.373 178.068 176.600 0.158 0.000 0.990 12 E CA 0.345 56.878 56.400 0.223 0.000 0.821 12 E CB -0.229 29.704 29.700 0.389 0.000 0.750 12 E HN 0.751 nan 8.360 nan 0.000 0.477 13 G N 0.931 109.770 108.800 0.066 0.000 2.512 13 G HA2 -0.300 3.661 3.960 0.001 0.000 0.240 13 G HA3 -0.300 3.661 3.960 0.001 0.000 0.240 13 G C -0.536 174.279 174.900 -0.142 0.000 1.246 13 G CA -0.103 44.988 45.100 -0.015 0.000 0.919 13 G HN 0.149 nan 8.290 nan 0.000 0.577 14 K N 0.221 120.527 120.400 -0.156 0.000 2.166 14 K HA 0.693 5.014 4.320 0.001 0.000 0.245 14 K C 1.403 177.881 176.600 -0.202 0.000 0.967 14 K CA -0.220 55.931 56.287 -0.227 0.000 0.863 14 K CB 1.711 34.141 32.500 -0.115 0.000 1.107 14 K HN 0.817 nan 8.250 nan 0.000 0.436 15 A N 1.340 124.030 122.820 -0.217 0.000 1.898 15 A HA -0.021 4.299 4.320 0.001 0.000 0.216 15 A C 0.682 178.304 177.584 0.064 0.000 1.181 15 A CA 1.051 53.144 52.037 0.093 0.000 0.620 15 A CB 0.002 19.112 19.000 0.184 0.000 0.819 15 A HN 0.332 nan 8.150 nan 0.000 0.442 16 V N 0.006 119.902 119.914 -0.031 0.000 2.394 16 V HA 0.587 4.708 4.120 0.001 0.000 0.282 16 V C 0.560 176.492 176.094 -0.270 0.000 1.031 16 V CA -0.274 61.974 62.300 -0.085 0.000 0.881 16 V CB 0.995 32.782 31.823 -0.059 0.000 0.982 16 V HN 0.396 nan 8.190 nan 0.000 0.451 17 G N 3.068 111.513 108.800 -0.592 0.000 2.388 17 G HA2 0.640 4.600 3.960 0.001 0.000 0.330 17 G HA3 0.640 4.600 3.960 0.001 0.000 0.330 17 G C -1.180 173.337 174.900 -0.638 0.000 1.142 17 G CA -0.488 44.078 45.100 -0.890 0.000 0.908 17 G HN 0.589 nan 8.290 nan 0.000 0.473 18 V N 1.940 121.716 119.914 -0.230 0.000 2.569 18 V HA 0.394 4.515 4.120 0.001 0.000 0.301 18 V C -0.489 175.650 176.094 0.074 0.000 1.044 18 V CA -0.798 61.474 62.300 -0.046 0.000 0.874 18 V CB 1.678 33.454 31.823 -0.078 0.000 1.002 18 V HN 0.854 nan 8.190 nan 0.000 0.424 19 E N 2.591 122.880 120.200 0.148 0.000 2.207 19 E HA 0.483 4.833 4.350 0.001 0.000 0.270 19 E C -0.188 176.448 176.600 0.060 0.000 0.927 19 E CA -0.831 55.634 56.400 0.109 0.000 0.799 19 E CB 1.349 31.125 29.700 0.126 0.000 1.172 19 E HN 0.767 nan 8.360 nan 0.000 0.404 20 N N 1.042 119.768 118.700 0.044 0.000 2.714 20 N HA -0.294 4.446 4.740 0.001 0.000 0.252 20 N C 0.536 176.060 175.510 0.024 0.000 1.014 20 N CA 0.223 53.295 53.050 0.036 0.000 0.735 20 N CB -0.521 37.993 38.487 0.045 0.000 0.924 20 N HN 0.612 nan 8.380 nan 0.000 0.540 21 A N 0.002 122.829 122.820 0.011 0.000 1.978 21 A HA 0.087 4.407 4.320 0.001 0.000 0.220 21 A C 1.865 179.445 177.584 -0.006 0.000 1.170 21 A CA 1.702 53.735 52.037 -0.007 0.000 0.636 21 A CB -0.045 18.944 19.000 -0.019 0.000 0.810 21 A HN 0.614 nan 8.150 nan 0.000 0.448 22 A N -0.537 122.285 122.820 0.003 0.000 2.988 22 A HA 0.659 4.980 4.320 0.001 0.000 0.288 22 A C 0.734 178.326 177.584 0.013 0.000 1.385 22 A CA 0.304 52.343 52.037 0.003 0.000 1.001 22 A CB -1.098 17.902 19.000 0.001 0.000 1.071 22 A HN 0.840 nan 8.150 nan 0.000 0.608 23 A N 0.031 122.864 122.820 0.021 0.000 2.371 23 A HA 0.472 4.793 4.320 0.001 0.000 0.257 23 A C 0.984 178.590 177.584 0.036 0.000 1.089 23 A CA -0.297 51.766 52.037 0.044 0.000 0.794 23 A CB 0.349 19.386 19.000 0.063 0.000 1.029 23 A HN 0.517 nan 8.150 nan 0.000 0.488 24 K N 1.793 122.217 120.400 0.040 0.000 2.296 24 K HA 0.026 4.347 4.320 0.001 0.000 0.200 24 K C 1.185 177.816 176.600 0.052 0.000 1.048 24 K CA 0.623 56.926 56.287 0.026 0.000 0.966 24 K CB -0.017 32.478 32.500 -0.008 0.000 0.754 24 K HN 0.814 nan 8.250 nan 0.000 0.466 25 G N 1.256 110.114 108.800 0.097 0.000 2.491 25 G HA2 -0.089 3.872 3.960 0.001 0.000 0.238 25 G HA3 -0.089 3.872 3.960 0.001 0.000 0.238 25 G C -0.087 174.854 174.900 0.070 0.000 1.277 25 G CA -0.406 44.768 45.100 0.124 0.000 0.851 25 G HN 0.048 nan 8.290 nan 0.000 0.573 26 D N 0.025 120.466 120.400 0.069 0.000 2.234 26 D HA -0.071 4.569 4.640 0.001 0.000 0.205 26 D C 1.416 177.706 176.300 -0.016 0.000 0.962 26 D CA 0.475 54.490 54.000 0.026 0.000 0.855 26 D CB 0.121 40.940 40.800 0.031 0.000 0.951 26 D HN 0.107 nan 8.370 nan 0.000 0.500 27 V N 1.908 121.797 119.914 -0.042 0.000 2.555 27 V HA 0.068 4.188 4.120 0.001 0.000 0.286 27 V C 0.040 176.073 176.094 -0.101 0.000 1.044 27 V CA -0.550 61.660 62.300 -0.149 0.000 1.026 27 V CB 1.479 33.059 31.823 -0.405 0.000 0.981 27 V HN -0.014 nan 8.190 nan 0.000 0.480 28 L N 7.340 128.503 121.223 -0.100 0.000 2.277 28 L HA 0.519 4.859 4.340 0.001 0.000 0.284 28 L C -0.439 176.379 176.870 -0.087 0.000 1.028 28 L CA 0.180 54.969 54.840 -0.084 0.000 0.835 28 L CB 0.857 42.863 42.059 -0.089 0.000 1.215 28 L HN 0.498 nan 8.230 nan 0.000 0.425 29 L N 5.712 126.895 121.223 -0.068 0.000 2.326 29 L HA 0.577 4.917 4.340 0.001 0.000 0.278 29 L C -0.548 176.316 176.870 -0.011 0.000 1.092 29 L CA -0.559 54.255 54.840 -0.042 0.000 0.810 29 L CB 1.425 43.469 42.059 -0.024 0.000 1.153 29 L HN 0.325 nan 8.230 nan 0.000 0.439 30 V N 2.269 122.195 119.914 0.019 0.000 2.577 30 V HA 0.274 4.395 4.120 0.001 0.000 0.303 30 V C -0.775 175.383 176.094 0.106 0.000 1.042 30 V CA -0.579 61.765 62.300 0.074 0.000 0.872 30 V CB 1.986 33.843 31.823 0.057 0.000 0.998 30 V HN 0.882 nan 8.190 nan 0.000 0.423 31 C N 4.304 123.707 119.300 0.171 0.000 2.653 31 C HA 0.478 4.939 4.460 0.001 0.000 0.291 31 C C 1.276 176.283 174.990 0.029 0.000 1.064 31 C CA -0.428 58.611 59.018 0.035 0.000 1.469 31 C CB -0.206 27.558 27.740 0.040 0.000 1.861 31 C HN 1.058 nan 8.230 nan 0.000 0.434 32 E N 0.451 120.556 120.200 -0.158 0.000 2.150 32 E HA -0.110 4.241 4.350 0.001 0.000 0.193 32 E C 0.610 177.132 176.600 -0.131 0.000 0.985 32 E CA 1.350 57.555 56.400 -0.325 0.000 0.814 32 E CB -0.007 29.501 29.700 -0.321 0.000 0.752 32 E HN 0.855 nan 8.360 nan 0.000 0.466 33 H N -0.882 118.143 119.070 -0.074 0.000 2.550 33 H HA 0.438 4.995 4.556 0.001 0.000 0.304 33 H C 1.161 176.548 175.328 0.098 0.000 1.086 33 H CA -0.185 55.880 56.048 0.029 0.000 1.089 33 H CB 0.599 30.389 29.762 0.045 0.000 1.528 33 H HN 0.151 nan 8.280 nan 0.000 0.539 34 A N 0.541 123.480 122.820 0.198 0.000 1.972 34 A HA -0.090 4.231 4.320 0.001 0.000 0.219 34 A C 1.372 179.180 177.584 0.374 0.000 1.169 34 A CA 1.104 53.272 52.037 0.218 0.000 0.635 34 A CB 0.172 19.293 19.000 0.201 0.000 0.810 34 A HN 0.317 nan 8.150 nan 0.000 0.446 35 S N -2.834 113.056 115.700 0.317 0.000 2.538 35 S HA 0.585 5.056 4.470 0.001 0.000 0.288 35 S C 0.382 175.035 174.600 0.088 0.000 1.108 35 S CA -0.011 58.288 58.200 0.165 0.000 0.971 35 S CB 1.759 64.969 63.200 0.017 0.000 1.041 35 S HN 0.765 nan 8.310 nan 0.000 0.483 36 A N 3.039 125.718 122.820 -0.235 0.000 2.218 36 A HA 0.264 4.585 4.320 0.001 0.000 0.209 36 A C 0.907 178.405 177.584 -0.143 0.000 1.168 36 A CA 0.260 52.116 52.037 -0.301 0.000 0.804 36 A CB -0.627 17.863 19.000 -0.850 0.000 0.834 36 A HN 0.738 nan 8.150 nan 0.000 0.482 37 T N 2.328 116.817 114.554 -0.108 0.000 2.867 37 T HA 0.278 4.628 4.350 0.001 0.000 0.297 37 T C 0.069 174.900 174.700 0.218 0.000 0.989 37 T CA 0.500 62.599 62.100 -0.002 0.000 1.159 37 T CB 0.329 69.132 68.868 -0.109 0.000 0.928 37 T HN 0.142 nan 8.240 nan 0.000 0.538 38 I N 5.540 126.232 120.570 0.204 0.000 2.336 38 I HA 0.317 4.487 4.170 0.001 0.000 0.292 38 I C -2.090 174.224 176.117 0.329 0.000 0.991 38 I CA -3.409 58.038 61.300 0.245 0.000 1.227 38 I CB 0.745 38.828 38.000 0.137 0.000 1.366 38 I HN 0.330 nan 8.210 nan 0.000 0.466 39 P HA 0.036 nan 4.420 nan 0.000 0.266 39 P C 0.794 178.186 177.300 0.153 0.000 1.195 39 P CA -0.045 63.212 63.100 0.263 0.000 0.768 39 P CB 0.681 32.431 31.700 0.084 0.000 0.838 40 Q N 3.537 123.398 119.800 0.101 0.000 2.133 40 Q HA -0.295 4.046 4.340 0.001 0.000 0.208 40 Q C 1.712 177.665 176.000 -0.079 0.000 0.991 40 Q CA 2.318 58.136 55.803 0.025 0.000 0.867 40 Q CB -0.178 28.574 28.738 0.023 0.000 0.911 40 Q HN 0.465 nan 8.270 nan 0.000 0.417 41 K N -1.289 118.980 120.400 -0.218 0.000 2.280 41 K HA -0.176 4.144 4.320 0.001 0.000 0.202 41 K C 0.819 177.084 176.600 -0.558 0.000 1.047 41 K CA 1.572 57.598 56.287 -0.435 0.000 0.942 41 K CB -0.161 31.951 32.500 -0.646 0.000 0.739 41 K HN 0.296 nan 8.250 nan 0.000 0.457 42 Y N 0.808 121.016 120.300 -0.154 0.000 2.457 42 Y HA 0.249 4.800 4.550 0.001 0.000 0.263 42 Y C 1.804 177.673 175.900 -0.052 0.000 1.164 42 Y CA 0.144 58.182 58.100 -0.103 0.000 1.274 42 Y CB 0.317 38.719 38.460 -0.096 0.000 1.097 42 Y HN 0.340 nan 8.280 nan 0.000 0.523 43 G N 1.129 109.960 108.800 0.052 0.000 2.690 43 G HA2 -0.486 3.475 3.960 0.001 0.000 0.334 43 G HA3 -0.486 3.475 3.960 0.001 0.000 0.334 43 G C 1.398 176.331 174.900 0.055 0.000 1.250 43 G CA 1.824 46.947 45.100 0.037 0.000 0.994 43 G HN 0.432 nan 8.290 nan 0.000 0.549 44 T N -0.974 113.603 114.554 0.037 0.000 3.081 44 T HA 0.519 4.869 4.350 0.001 0.000 0.250 44 T C 1.628 176.348 174.700 0.034 0.000 1.100 44 T CA 0.942 63.057 62.100 0.024 0.000 1.038 44 T CB 0.115 68.986 68.868 0.005 0.000 0.962 44 T HN 1.535 nan 8.240 nan 0.000 0.516 45 L N 0.759 122.021 121.223 0.064 0.000 3.976 45 L HA -0.261 4.080 4.340 0.001 0.000 0.418 45 L C 1.434 178.333 176.870 0.048 0.000 1.177 45 L CA 0.519 55.401 54.840 0.070 0.000 0.968 45 L CB -1.933 40.155 42.059 0.049 0.000 1.933 45 L HN 0.738 nan 8.230 nan 0.000 0.976 46 G N -0.915 107.903 108.800 0.029 0.000 2.155 46 G HA2 -0.310 3.651 3.960 0.001 0.000 0.257 46 G HA3 -0.310 3.651 3.960 0.001 0.000 0.257 46 G C 0.166 175.065 174.900 -0.002 0.000 0.983 46 G CA 0.602 45.709 45.100 0.011 0.000 0.676 46 G HN 0.362 nan 8.290 nan 0.000 0.528 47 L N 1.047 122.264 121.223 -0.009 0.000 2.375 47 L HA 0.641 4.981 4.340 0.001 0.000 0.268 47 L C 1.351 178.189 176.870 -0.053 0.000 1.058 47 L CA -0.409 54.407 54.840 -0.040 0.000 0.803 47 L CB 1.598 43.626 42.059 -0.053 0.000 1.212 47 L HN 0.357 nan 8.230 nan 0.000 0.451 48 S N 0.494 116.144 115.700 -0.084 0.000 2.603 48 S HA 0.289 4.759 4.470 0.001 0.000 0.268 48 S C 1.105 175.659 174.600 -0.076 0.000 1.317 48 S CA -0.165 57.990 58.200 -0.074 0.000 1.012 48 S CB 1.480 64.629 63.200 -0.084 0.000 0.926 48 S HN 0.721 nan 8.310 nan 0.000 0.539 49 A N 1.304 124.093 122.820 -0.052 0.000 1.927 49 A HA -0.194 4.127 4.320 0.001 0.000 0.220 49 A C 1.731 179.282 177.584 -0.055 0.000 1.185 49 A CA 2.233 54.243 52.037 -0.046 0.000 0.639 49 A CB -1.280 17.702 19.000 -0.029 0.000 0.820 49 A HN 0.887 nan 8.150 nan 0.000 0.451 50 D N -0.695 119.666 120.400 -0.065 0.000 2.097 50 D HA -0.081 4.560 4.640 0.001 0.000 0.197 50 D C 2.032 178.262 176.300 -0.116 0.000 0.984 50 D CA 1.436 55.398 54.000 -0.065 0.000 0.826 50 D CB -0.355 40.411 40.800 -0.055 0.000 0.973 50 D HN 0.206 nan 8.370 nan 0.000 0.460 51 V N 0.717 120.491 119.914 -0.233 0.000 2.427 51 V HA -0.169 3.952 4.120 0.001 0.000 0.248 51 V C 2.490 178.491 176.094 -0.155 0.000 1.051 51 V CA 0.984 63.085 62.300 -0.331 0.000 1.048 51 V CB -0.441 31.047 31.823 -0.559 0.000 0.666 51 V HN 0.232 nan 8.190 nan 0.000 0.456 52 L N 0.977 122.133 121.223 -0.112 0.000 2.261 52 L HA -0.130 4.211 4.340 0.001 0.000 0.216 52 L C 2.183 179.016 176.870 -0.062 0.000 1.114 52 L CA 1.721 56.518 54.840 -0.072 0.000 0.777 52 L CB -0.473 41.550 42.059 -0.061 0.000 0.910 52 L HN 0.557 nan 8.230 nan 0.000 0.440 53 S N -2.400 113.279 115.700 -0.036 0.000 2.557 53 S HA 0.118 4.589 4.470 0.001 0.000 0.223 53 S C 0.714 175.392 174.600 0.131 0.000 0.969 53 S CA -0.238 57.965 58.200 0.005 0.000 0.927 53 S CB -0.054 63.150 63.200 0.008 0.000 0.806 53 S HN 0.362 nan 8.310 nan 0.000 0.489 54 S N 1.057 116.836 115.700 0.132 0.000 2.767 54 S HA 0.398 4.869 4.470 0.001 0.000 0.300 54 S C 0.857 175.643 174.600 0.310 0.000 1.123 54 S CA -0.254 58.072 58.200 0.209 0.000 0.992 54 S CB 0.195 63.451 63.200 0.094 0.000 1.138 54 S HN 0.605 nan 8.310 nan 0.000 0.550 55 H N -1.035 118.162 119.070 0.212 0.000 2.560 55 H HA 0.253 4.810 4.556 0.001 0.000 0.283 55 H C 1.712 177.138 175.328 0.164 0.000 1.028 55 H CA 0.872 57.011 56.048 0.151 0.000 1.221 55 H CB -0.460 29.335 29.762 0.054 0.000 1.363 55 H HN 0.642 nan 8.280 nan 0.000 0.594 56 A N 1.376 124.023 122.820 -0.288 0.000 1.908 56 A HA -0.106 4.214 4.320 0.001 0.000 0.218 56 A C 2.609 180.189 177.584 -0.006 0.000 1.181 56 A CA 1.757 53.692 52.037 -0.170 0.000 0.627 56 A CB -1.163 17.773 19.000 -0.106 0.000 0.818 56 A HN 0.678 nan 8.150 nan 0.000 0.445 57 A N -2.002 120.879 122.820 0.101 0.000 2.072 57 A HA 0.374 4.695 4.320 0.001 0.000 0.216 57 A C 0.747 178.492 177.584 0.268 0.000 1.156 57 A CA 1.136 53.249 52.037 0.126 0.000 0.701 57 A CB -0.209 18.821 19.000 0.050 0.000 0.816 57 A HN 1.198 nan 8.150 nan 0.000 0.458 58 W N -2.238 119.060 121.300 -0.003 0.000 2.926 58 W HA 0.509 5.170 4.660 0.001 0.000 0.361 58 W C -2.665 173.905 176.519 0.084 0.000 1.195 58 W CA -1.757 55.609 57.345 0.034 0.000 1.177 58 W CB -0.342 29.143 29.460 0.042 0.000 1.453 58 W HN -0.089 nan 8.180 nan 0.000 0.571 59 D N 3.553 123.921 120.400 -0.054 0.000 2.479 59 D HA 0.314 4.954 4.640 0.001 0.000 0.218 59 D C -2.139 173.664 176.300 -0.827 0.000 1.131 59 D CA -1.284 52.553 54.000 -0.273 0.000 0.916 59 D CB 0.800 41.584 40.800 -0.027 0.000 1.022 59 D HN -0.127 nan 8.370 nan 0.000 0.515 60 P HA 0.103 nan 4.420 nan 0.000 0.268 60 P C 1.088 177.960 177.300 -0.713 0.000 1.204 60 P CA 0.215 62.380 63.100 -1.557 0.000 0.768 60 P CB 1.139 32.312 31.700 -0.877 0.000 0.842 61 G N 2.576 111.041 108.800 -0.559 0.000 2.253 61 G HA2 -0.377 3.583 3.960 0.001 0.000 0.251 61 G HA3 -0.377 3.583 3.960 0.001 0.000 0.251 61 G C 1.165 175.956 174.900 -0.183 0.000 0.998 61 G CA 0.623 45.571 45.100 -0.253 0.000 0.621 61 G HN 0.700 nan 8.290 nan 0.000 0.524 62 A N -0.050 122.640 122.820 -0.217 0.000 1.873 62 A HA 0.332 4.652 4.320 0.001 0.000 0.215 62 A C 2.378 179.911 177.584 -0.085 0.000 1.186 62 A CA 2.321 54.285 52.037 -0.123 0.000 0.616 62 A CB -0.369 18.559 19.000 -0.119 0.000 0.823 62 A HN 1.298 nan 8.150 nan 0.000 0.442 63 L N -0.082 121.096 121.223 -0.075 0.000 2.046 63 L HA -0.079 4.261 4.340 0.001 0.000 0.208 63 L C 2.671 179.485 176.870 -0.093 0.000 1.077 63 L CA 2.219 57.006 54.840 -0.089 0.000 0.747 63 L CB -0.915 41.098 42.059 -0.076 0.000 0.896 63 L HN 0.362 nan 8.230 nan 0.000 0.432 64 A N -1.075 121.710 122.820 -0.058 0.000 1.883 64 A HA -0.190 4.131 4.320 0.001 0.000 0.217 64 A C 2.281 179.838 177.584 -0.044 0.000 1.186 64 A CA 2.326 54.335 52.037 -0.046 0.000 0.624 64 A CB -1.215 17.770 19.000 -0.026 0.000 0.822 64 A HN 0.314 nan 8.150 nan 0.000 0.444 65 V N -0.213 119.677 119.914 -0.040 0.000 2.358 65 V HA -0.226 3.894 4.120 0.001 0.000 0.246 65 V C 3.064 179.153 176.094 -0.009 0.000 1.047 65 V CA 1.859 64.150 62.300 -0.015 0.000 1.035 65 V CB -1.275 30.545 31.823 -0.004 0.000 0.658 65 V HN 0.638 nan 8.190 nan 0.000 0.452 66 A N 0.021 122.825 122.820 -0.025 0.000 1.917 66 A HA -0.277 4.044 4.320 0.001 0.000 0.219 66 A C 2.374 179.941 177.584 -0.028 0.000 1.182 66 A CA 2.128 54.153 52.037 -0.021 0.000 0.633 66 A CB -0.520 18.456 19.000 -0.040 0.000 0.819 66 A HN 0.524 nan 8.150 nan 0.000 0.448 67 R N -0.732 119.732 120.500 -0.059 0.000 2.092 67 R HA 0.035 4.376 4.340 0.001 0.000 0.231 67 R C 2.051 178.324 176.300 -0.045 0.000 1.119 67 R CA 1.215 57.278 56.100 -0.062 0.000 0.970 67 R CB -0.419 29.828 30.300 -0.089 0.000 0.864 67 R HN 0.531 nan 8.270 nan 0.000 0.440 68 L N 0.443 121.643 121.223 -0.038 0.000 2.027 68 L HA -0.175 4.165 4.340 0.001 0.000 0.206 68 L C 2.282 179.123 176.870 -0.049 0.000 1.074 68 L CA 1.219 56.032 54.840 -0.045 0.000 0.745 68 L CB -0.439 41.602 42.059 -0.031 0.000 0.898 68 L HN 0.195 nan 8.230 nan 0.000 0.433 69 L N -1.061 120.168 121.223 0.010 0.000 2.131 69 L HA -0.189 4.152 4.340 0.001 0.000 0.210 69 L C 2.822 179.752 176.870 0.099 0.000 1.092 69 L CA 0.893 55.793 54.840 0.100 0.000 0.759 69 L CB -0.469 41.703 42.059 0.188 0.000 0.903 69 L HN 0.222 nan 8.230 nan 0.000 0.435 70 S N 0.156 115.873 115.700 0.027 0.000 2.368 70 S HA -0.220 4.251 4.470 0.001 0.000 0.225 70 S C 1.866 176.429 174.600 -0.062 0.000 1.030 70 S CA 1.767 59.973 58.200 0.010 0.000 0.999 70 S CB -0.085 63.116 63.200 0.002 0.000 0.844 70 S HN 0.663 nan 8.310 nan 0.000 0.459 71 E N 0.935 121.065 120.200 -0.116 0.000 2.031 71 E HA -0.176 4.174 4.350 0.001 0.000 0.193 71 E C 2.042 178.385 176.600 -0.427 0.000 0.994 71 E CA 1.186 57.458 56.400 -0.213 0.000 0.800 71 E CB -0.360 29.250 29.700 -0.150 0.000 0.752 71 E HN 0.420 nan 8.360 nan 0.000 0.447 72 K N -0.104 120.050 120.400 -0.410 0.000 2.057 72 K HA -0.052 4.269 4.320 0.001 0.000 0.206 72 K C 1.619 177.756 176.600 -0.773 0.000 1.050 72 K CA 1.324 57.185 56.287 -0.709 0.000 0.935 72 K CB -0.156 31.767 32.500 -0.962 0.000 0.715 72 K HN 0.102 nan 8.250 nan 0.000 0.439 73 F N 0.546 120.263 119.950 -0.390 0.000 2.797 73 F HA 0.068 4.595 4.527 0.001 0.000 0.302 73 F C -0.028 175.747 175.800 -0.041 0.000 1.130 73 F CA 0.184 58.102 58.000 -0.138 0.000 1.387 73 F CB -0.135 38.843 39.000 -0.036 0.000 1.107 73 F HN 0.110 nan 8.300 nan 0.000 0.577 74 H N -0.428 118.691 119.070 0.081 0.000 2.506 74 H HA -0.148 4.408 4.556 0.001 0.000 0.323 74 H C 0.213 175.587 175.328 0.077 0.000 1.076 74 H CA 0.520 56.602 56.048 0.058 0.000 1.108 74 H CB -1.394 28.392 29.762 0.040 0.000 1.569 74 H HN 0.277 nan 8.280 nan 0.000 0.399 75 A N 1.124 124.021 122.820 0.129 0.000 2.355 75 A HA 0.531 4.851 4.320 0.001 0.000 0.317 75 A C 0.517 178.130 177.584 0.048 0.000 1.094 75 A CA -0.514 51.577 52.037 0.090 0.000 0.764 75 A CB 1.162 20.207 19.000 0.075 0.000 1.230 75 A HN 0.202 nan 8.150 nan 0.000 0.448 76 T N 1.826 116.396 114.554 0.026 0.000 2.930 76 T HA 0.355 4.706 4.350 0.001 0.000 0.306 76 T C -0.284 174.421 174.700 0.008 0.000 1.045 76 T CA 0.597 62.705 62.100 0.013 0.000 1.134 76 T CB 0.203 69.064 68.868 -0.012 0.000 0.961 76 T HN 0.658 nan 8.240 nan 0.000 0.545 77 L N 4.789 126.034 121.223 0.037 0.000 2.349 77 L HA 0.633 4.973 4.340 0.001 0.000 0.278 77 L C -1.082 175.862 176.870 0.122 0.000 0.996 77 L CA -0.571 54.312 54.840 0.072 0.000 0.825 77 L CB 1.541 43.655 42.059 0.092 0.000 1.243 77 L HN 0.420 nan 8.230 nan 0.000 0.412 78 V N 6.499 126.456 119.914 0.071 0.000 2.384 78 V HA 0.544 4.665 4.120 0.001 0.000 0.287 78 V C -0.771 175.460 176.094 0.228 0.000 1.020 78 V CA -0.441 61.866 62.300 0.012 0.000 0.850 78 V CB 0.928 32.608 31.823 -0.238 0.000 0.987 78 V HN 0.758 nan 8.190 nan 0.000 0.436 79 Y N 2.235 122.635 120.300 0.167 0.000 2.581 79 Y HA 0.820 5.370 4.550 0.001 0.000 0.345 79 Y C -0.601 175.462 175.900 0.271 0.000 1.036 79 Y CA -1.798 56.450 58.100 0.247 0.000 1.042 79 Y CB 1.612 40.128 38.460 0.093 0.000 1.289 79 Y HN 0.503 nan 8.280 nan 0.000 0.471 80 Q N 1.865 121.784 119.800 0.198 0.000 2.256 80 Q HA 0.442 4.783 4.340 0.001 0.000 0.254 80 Q C -0.211 175.834 176.000 0.075 0.000 0.916 80 Q CA -0.285 55.515 55.803 -0.006 0.000 0.932 80 Q CB 1.399 29.938 28.738 -0.332 0.000 1.207 80 Q HN 0.848 nan 8.270 nan 0.000 0.426 81 R N 2.855 123.345 120.500 -0.017 0.000 2.317 81 R HA 0.234 4.575 4.340 0.001 0.000 0.208 81 R C -0.487 175.449 176.300 -0.607 0.000 0.914 81 R CA 0.192 56.133 56.100 -0.265 0.000 1.060 81 R CB 0.324 30.351 30.300 -0.456 0.000 1.015 81 R HN 0.426 nan 8.270 nan 0.000 0.498 82 F N -1.294 118.718 119.950 0.103 0.000 2.603 82 F HA 0.261 4.788 4.527 0.001 0.000 0.317 82 F C 0.495 176.366 175.800 0.118 0.000 1.066 82 F CA -1.177 56.904 58.000 0.135 0.000 0.941 82 F CB 1.463 40.611 39.000 0.245 0.000 1.291 82 F HN -0.301 nan 8.300 nan 0.000 0.472 83 S N 0.979 116.843 115.700 0.273 0.000 2.549 83 S HA 0.074 4.545 4.470 0.001 0.000 0.286 83 S C 1.482 176.170 174.600 0.146 0.000 1.314 83 S CA -0.441 57.859 58.200 0.167 0.000 1.062 83 S CB 0.420 63.682 63.200 0.104 0.000 0.865 83 S HN 0.744 nan 8.310 nan 0.000 0.498 84 R N 4.081 124.644 120.500 0.105 0.000 2.249 84 R HA -0.080 4.261 4.340 0.001 0.000 0.230 84 R C 1.546 177.835 176.300 -0.019 0.000 1.121 84 R CA 1.486 57.610 56.100 0.040 0.000 0.997 84 R CB -0.566 29.633 30.300 -0.167 0.000 0.867 84 R HN 0.662 nan 8.270 nan 0.000 0.465 85 L N 0.691 121.906 121.223 -0.013 0.000 2.217 85 L HA -0.074 4.266 4.340 0.001 0.000 0.211 85 L C 2.198 179.027 176.870 -0.070 0.000 1.107 85 L CA 0.532 55.346 54.840 -0.043 0.000 0.783 85 L CB -0.107 41.937 42.059 -0.025 0.000 0.919 85 L HN 0.049 nan 8.230 nan 0.000 0.442 86 V N -1.972 117.912 119.914 -0.049 0.000 2.331 86 V HA -0.113 4.008 4.120 0.001 0.000 0.242 86 V C 0.138 176.234 176.094 0.004 0.000 1.034 86 V CA 0.902 63.129 62.300 -0.121 0.000 1.027 86 V CB -0.219 31.509 31.823 -0.159 0.000 0.667 86 V HN 0.267 nan 8.190 nan 0.000 0.457 87 Y N 0.249 120.536 120.300 -0.023 0.000 2.401 87 Y HA 0.468 5.019 4.550 0.001 0.000 0.330 87 Y C -1.161 174.759 175.900 0.032 0.000 1.071 87 Y CA -1.865 56.230 58.100 -0.008 0.000 1.049 87 Y CB 1.486 39.952 38.460 0.011 0.000 1.239 87 Y HN 0.106 nan 8.280 nan 0.000 0.437 88 D N 4.474 124.826 120.400 -0.080 0.000 2.393 88 D HA 0.148 4.788 4.640 0.001 0.000 0.232 88 D C 0.345 176.888 176.300 0.404 0.000 1.192 88 D CA 0.092 54.171 54.000 0.131 0.000 0.882 88 D CB 0.674 41.463 40.800 -0.018 0.000 1.038 88 D HN 0.731 nan 8.370 nan 0.000 0.499 89 C N 3.235 122.834 119.300 0.498 0.000 2.472 89 C HA -0.005 4.455 4.460 0.001 0.000 0.278 89 C C 1.791 177.219 174.990 0.730 0.000 1.447 89 C CA -0.046 59.331 59.018 0.598 0.000 1.773 89 C CB -1.352 26.384 27.740 -0.007 0.000 1.793 89 C HN 0.594 nan 8.230 nan 0.000 0.544 90 N N 1.280 120.286 118.700 0.511 0.000 2.362 90 N HA 0.045 4.786 4.740 0.001 0.000 0.211 90 N C -0.127 175.601 175.510 0.364 0.000 1.170 90 N CA 0.356 53.701 53.050 0.491 0.000 0.828 90 N CB -0.069 38.609 38.487 0.318 0.000 1.034 90 N HN 0.379 nan 8.380 nan 0.000 0.475 91 R N 0.431 121.079 120.500 0.246 0.000 2.673 91 R HA 0.458 4.799 4.340 0.001 0.000 0.281 91 R C -2.776 173.281 176.300 -0.405 0.000 0.991 91 R CA -1.830 54.158 56.100 -0.186 0.000 0.896 91 R CB 1.537 31.720 30.300 -0.195 0.000 1.201 91 R HN 0.061 nan 8.270 nan 0.000 0.457 92 P HA 0.203 nan 4.420 nan 0.000 0.276 92 P C -1.980 175.129 177.300 -0.318 0.000 1.244 92 P CA -1.374 61.448 63.100 -0.464 0.000 0.801 92 P CB 0.738 32.245 31.700 -0.321 0.000 1.006 93 P HA -0.124 nan 4.420 nan 0.000 0.226 93 P C 1.054 178.294 177.300 -0.100 0.000 1.153 93 P CA 1.355 64.386 63.100 -0.115 0.000 0.777 93 P CB -0.082 31.610 31.700 -0.013 0.000 0.794 94 E N -0.370 119.774 120.200 -0.093 0.000 2.478 94 E HA 0.010 4.360 4.350 0.001 0.000 0.194 94 E C 0.474 177.014 176.600 -0.101 0.000 1.045 94 E CA 0.054 56.411 56.400 -0.072 0.000 0.868 94 E CB -0.376 29.300 29.700 -0.040 0.000 0.885 94 E HN 0.014 nan 8.360 nan 0.000 0.505 95 S N 2.146 117.756 115.700 -0.150 0.000 2.548 95 S HA 0.189 4.660 4.470 0.001 0.000 0.277 95 S C -1.713 172.790 174.600 -0.161 0.000 1.315 95 S CA -1.330 56.778 58.200 -0.153 0.000 1.050 95 S CB 1.258 64.345 63.200 -0.189 0.000 0.918 95 S HN -0.148 nan 8.310 nan 0.000 0.497 96 P HA -0.061 nan 4.420 nan 0.000 0.221 96 P C 1.039 178.241 177.300 -0.163 0.000 1.145 96 P CA 0.902 63.921 63.100 -0.135 0.000 0.795 96 P CB -0.038 31.599 31.700 -0.106 0.000 0.775 97 S N -1.889 113.711 115.700 -0.166 0.000 2.575 97 S HA 0.294 4.765 4.470 0.001 0.000 0.215 97 S C 1.822 176.269 174.600 -0.254 0.000 0.966 97 S CA 0.287 58.381 58.200 -0.176 0.000 0.911 97 S CB -0.714 62.408 63.200 -0.131 0.000 0.780 97 S HN 0.070 nan 8.310 nan 0.000 0.514 98 A N 1.911 124.519 122.820 -0.354 0.000 1.902 98 A HA 0.259 4.580 4.320 0.001 0.000 0.217 98 A C 1.399 178.563 177.584 -0.700 0.000 1.181 98 A CA 0.959 52.600 52.037 -0.660 0.000 0.623 98 A CB -0.427 18.110 19.000 -0.772 0.000 0.818 98 A HN 0.615 nan 8.150 nan 0.000 0.443 99 M N 0.820 120.162 119.600 -0.430 0.000 2.389 99 M HA 0.250 4.731 4.480 0.001 0.000 0.206 99 M C -2.848 173.327 176.300 -0.208 0.000 0.976 99 M CA -1.633 53.492 55.300 -0.292 0.000 0.648 99 M CB 2.135 34.606 32.600 -0.214 0.000 1.474 99 M HN 0.036 nan 8.290 nan 0.000 0.398 100 P HA 0.086 nan 4.420 nan 0.000 0.276 100 P C 0.877 178.083 177.300 -0.156 0.000 1.230 100 P CA -0.224 62.780 63.100 -0.161 0.000 0.776 100 P CB 1.241 32.865 31.700 -0.127 0.000 0.888 101 V N 0.887 120.663 119.914 -0.230 0.000 2.871 101 V HA -0.019 4.101 4.120 0.001 0.000 0.256 101 V C 0.853 176.875 176.094 -0.119 0.000 1.082 101 V CA 1.249 63.336 62.300 -0.355 0.000 1.105 101 V CB -1.563 29.805 31.823 -0.758 0.000 0.713 101 V HN 0.685 nan 8.190 nan 0.000 0.473 102 K N 0.696 121.057 120.400 -0.064 0.000 2.536 102 K HA 0.670 4.991 4.320 0.001 0.000 0.269 102 K C -0.957 175.652 176.600 0.015 0.000 0.965 102 K CA 0.003 56.306 56.287 0.026 0.000 0.860 102 K CB 2.184 34.717 32.500 0.054 0.000 1.423 102 K HN 0.220 nan 8.250 nan 0.000 0.438 103 S N 1.358 117.091 115.700 0.056 0.000 2.605 103 S HA 0.350 4.821 4.470 0.001 0.000 0.308 103 S C -0.124 174.518 174.600 0.070 0.000 1.113 103 S CA -0.366 57.863 58.200 0.050 0.000 1.049 103 S CB 0.862 64.082 63.200 0.032 0.000 1.001 103 S HN 0.937 nan 8.310 nan 0.000 0.480 104 E N 1.087 121.330 120.200 0.071 0.000 3.464 104 E HA -0.345 4.005 4.350 0.001 0.000 0.362 104 E C 1.136 177.712 176.600 -0.041 0.000 1.544 104 E CA 1.982 58.409 56.400 0.045 0.000 1.816 104 E CB -1.182 28.562 29.700 0.074 0.000 1.767 104 E HN 0.975 nan 8.360 nan 0.000 0.458 105 I N -1.865 118.590 120.570 -0.190 0.000 3.291 105 I HA 0.011 4.181 4.170 0.001 0.000 0.279 105 I C 0.524 176.488 176.117 -0.256 0.000 1.294 105 I CA 0.597 61.743 61.300 -0.256 0.000 1.428 105 I CB -0.146 37.647 38.000 -0.345 0.000 1.070 105 I HN 0.149 nan 8.210 nan 0.000 0.478 106 Y N 3.176 123.498 120.300 0.037 0.000 2.365 106 Y HA 0.344 4.895 4.550 0.001 0.000 0.340 106 Y C 0.304 176.237 175.900 0.055 0.000 1.016 106 Y CA -1.351 56.769 58.100 0.034 0.000 1.196 106 Y CB 0.031 38.498 38.460 0.011 0.000 1.167 106 Y HN 0.115 nan 8.280 nan 0.000 0.509 107 D N 4.218 124.771 120.400 0.254 0.000 2.302 107 D HA 0.229 4.870 4.640 0.001 0.000 0.248 107 D C -0.416 176.037 176.300 0.256 0.000 1.094 107 D CA 0.005 54.163 54.000 0.263 0.000 0.897 107 D CB 1.956 42.922 40.800 0.277 0.000 1.200 107 D HN 0.346 nan 8.370 nan 0.000 0.429 108 I N 3.584 124.331 120.570 0.294 0.000 2.347 108 I HA 0.140 4.310 4.170 0.001 0.000 0.283 108 I C -1.731 174.603 176.117 0.361 0.000 1.058 108 I CA -1.699 59.731 61.300 0.217 0.000 1.202 108 I CB 1.536 39.600 38.000 0.107 0.000 1.386 108 I HN 0.108 nan 8.210 nan 0.000 0.475 109 P HA -0.103 nan 4.420 nan 0.000 0.217 109 P C 1.691 179.124 177.300 0.222 0.000 1.150 109 P CA 0.858 64.033 63.100 0.124 0.000 0.832 109 P CB 0.276 31.945 31.700 -0.051 0.000 0.787 110 G N -0.724 108.171 108.800 0.157 0.000 2.535 110 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 110 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 110 G C 1.253 176.243 174.900 0.151 0.000 1.122 110 G CA 0.507 45.690 45.100 0.138 0.000 0.769 110 G HN 0.245 nan 8.290 nan 0.000 0.549 111 N N -0.467 118.339 118.700 0.176 0.000 2.236 111 N HA 0.188 4.928 4.740 0.001 0.000 0.196 111 N C -0.468 175.069 175.510 0.044 0.000 1.114 111 N CA -0.436 52.657 53.050 0.071 0.000 0.859 111 N CB 0.202 38.674 38.487 -0.025 0.000 0.982 111 N HN 0.143 nan 8.380 nan 0.000 0.493 112 F N 1.425 121.379 119.950 0.006 0.000 2.443 112 F HA 0.124 4.652 4.527 0.001 0.000 0.353 112 F C 1.122 176.928 175.800 0.011 0.000 1.101 112 F CA -0.616 57.387 58.000 0.006 0.000 1.226 112 F CB 0.426 39.430 39.000 0.007 0.000 1.140 112 F HN -0.006 nan 8.300 nan 0.000 0.557 113 D N 2.654 123.128 120.400 0.123 0.000 2.737 113 D HA -0.213 4.427 4.640 0.001 0.000 0.238 113 D C -0.846 175.495 176.300 0.068 0.000 1.157 113 D CA 0.299 54.352 54.000 0.087 0.000 0.694 113 D CB -0.811 40.056 40.800 0.112 0.000 1.021 113 D HN 0.405 nan 8.370 nan 0.000 0.420 114 L N 1.730 122.978 121.223 0.042 0.000 2.369 114 L HA 0.199 4.540 4.340 0.001 0.000 0.279 114 L C 1.210 178.109 176.870 0.049 0.000 1.108 114 L CA -0.570 54.300 54.840 0.050 0.000 0.852 114 L CB 0.414 42.493 42.059 0.034 0.000 1.169 114 L HN 0.258 nan 8.230 nan 0.000 0.452 115 D N 1.552 121.988 120.400 0.060 0.000 2.398 115 D HA 0.020 4.661 4.640 0.001 0.000 0.247 115 D C 0.762 177.103 176.300 0.069 0.000 1.227 115 D CA -0.501 53.532 54.000 0.055 0.000 0.980 115 D CB 0.727 41.556 40.800 0.049 0.000 1.106 115 D HN 0.452 nan 8.370 nan 0.000 0.493 116 E N -0.443 119.795 120.200 0.063 0.000 2.110 116 E HA -0.195 4.155 4.350 0.001 0.000 0.193 116 E C 1.996 178.671 176.600 0.125 0.000 0.988 116 E CA 1.303 57.752 56.400 0.082 0.000 0.804 116 E CB -0.235 29.498 29.700 0.054 0.000 0.745 116 E HN 0.578 nan 8.360 nan 0.000 0.458 117 A N 1.357 124.241 122.820 0.106 0.000 1.933 117 A HA -0.239 4.081 4.320 0.001 0.000 0.218 117 A C 2.082 179.784 177.584 0.197 0.000 1.175 117 A CA 1.729 53.850 52.037 0.140 0.000 0.628 117 A CB -0.325 18.727 19.000 0.087 0.000 0.814 117 A HN 0.140 nan 8.150 nan 0.000 0.444 118 E N 0.185 120.479 120.200 0.155 0.000 2.046 118 E HA -0.115 4.235 4.350 0.001 0.000 0.190 118 E C 2.162 178.873 176.600 0.186 0.000 0.982 118 E CA 1.312 57.815 56.400 0.172 0.000 0.800 118 E CB -0.260 29.524 29.700 0.140 0.000 0.756 118 E HN 0.576 nan 8.360 nan 0.000 0.449 119 R N -0.749 119.846 120.500 0.157 0.000 2.105 119 R HA -0.134 4.207 4.340 0.001 0.000 0.239 119 R C 2.346 178.747 176.300 0.168 0.000 1.135 119 R CA 1.454 57.642 56.100 0.145 0.000 0.967 119 R CB -0.580 29.787 30.300 0.112 0.000 0.861 119 R HN 0.257 nan 8.270 nan 0.000 0.442 120 F N 1.463 121.465 119.950 0.087 0.000 2.146 120 F HA -0.113 4.414 4.527 0.001 0.000 0.298 120 F C 2.326 178.173 175.800 0.079 0.000 1.096 120 F CA 1.252 59.297 58.000 0.075 0.000 1.275 120 F CB -0.351 38.683 39.000 0.056 0.000 1.008 120 F HN -0.024 nan 8.300 nan 0.000 0.480 121 A N 0.928 123.847 122.820 0.165 0.000 1.908 121 A HA -0.216 4.105 4.320 0.001 0.000 0.218 121 A C 2.346 179.923 177.584 -0.012 0.000 1.181 121 A CA 1.945 54.060 52.037 0.129 0.000 0.627 121 A CB -0.722 18.468 19.000 0.317 0.000 0.818 121 A HN 0.486 nan 8.150 nan 0.000 0.445 122 R N -1.160 119.410 120.500 0.116 0.000 2.073 122 R HA -0.052 4.289 4.340 0.001 0.000 0.229 122 R C 2.265 178.481 176.300 -0.141 0.000 1.120 122 R CA 1.648 57.798 56.100 0.084 0.000 0.967 122 R CB -0.815 29.637 30.300 0.253 0.000 0.862 122 R HN 0.518 nan 8.270 nan 0.000 0.436 123 T N 0.576 115.040 114.554 -0.150 0.000 2.708 123 T HA -0.182 4.169 4.350 0.001 0.000 0.266 123 T C 1.968 176.462 174.700 -0.343 0.000 1.037 123 T CA 1.829 63.764 62.100 -0.274 0.000 1.146 123 T CB -0.286 68.498 68.868 -0.139 0.000 0.865 123 T HN 0.238 nan 8.240 nan 0.000 0.435 124 S N 0.802 116.177 115.700 -0.542 0.000 2.368 124 S HA -0.027 4.444 4.470 0.001 0.000 0.225 124 S C 2.274 176.651 174.600 -0.372 0.000 1.030 124 S CA 1.300 59.196 58.200 -0.507 0.000 0.999 124 S CB -0.423 62.353 63.200 -0.707 0.000 0.844 124 S HN 0.516 nan 8.310 nan 0.000 0.459 125 A N 0.239 122.750 122.820 -0.513 0.000 1.935 125 A HA 0.350 4.671 4.320 0.001 0.000 0.214 125 A C 2.050 179.401 177.584 -0.388 0.000 1.178 125 A CA 0.763 52.407 52.037 -0.654 0.000 0.640 125 A CB -0.254 17.704 19.000 -1.736 0.000 0.825 125 A HN 0.548 nan 8.150 nan 0.000 0.447 126 L N -3.335 117.685 121.223 -0.338 0.000 2.519 126 L HA 0.136 4.477 4.340 0.001 0.000 0.194 126 L C 2.412 179.222 176.870 -0.101 0.000 1.072 126 L CA 0.681 55.446 54.840 -0.124 0.000 0.845 126 L CB -0.550 41.486 42.059 -0.038 0.000 1.138 126 L HN 0.435 nan 8.230 nan 0.000 0.487 127 Y N 0.815 120.852 120.300 -0.438 0.000 2.153 127 Y HA -0.130 4.420 4.550 0.001 0.000 0.289 127 Y C 2.306 178.172 175.900 -0.057 0.000 1.127 127 Y CA 1.574 59.436 58.100 -0.396 0.000 1.131 127 Y CB -0.361 37.524 38.460 -0.959 0.000 0.995 127 Y HN -0.201 nan 8.280 nan 0.000 0.505 128 V N 1.431 121.233 119.914 -0.187 0.000 2.295 128 V HA -0.212 3.908 4.120 0.001 0.000 0.246 128 V C -0.448 175.576 176.094 -0.117 0.000 1.049 128 V CA 2.440 64.624 62.300 -0.194 0.000 1.024 128 V CB -1.823 29.934 31.823 -0.110 0.000 0.648 128 V HN 0.293 nan 8.190 nan 0.000 0.447 129 P HA -0.182 nan 4.420 nan 0.000 0.216 129 P C 1.702 178.973 177.300 -0.048 0.000 1.150 129 P CA 1.432 64.501 63.100 -0.051 0.000 0.837 129 P CB -0.132 31.551 31.700 -0.028 0.000 0.786 130 F N 0.124 119.954 119.950 -0.199 0.000 2.046 130 F HA -0.256 4.272 4.527 0.001 0.000 0.297 130 F C 2.401 178.018 175.800 -0.305 0.000 1.123 130 F CA 1.873 59.710 58.000 -0.271 0.000 1.199 130 F CB -0.834 37.959 39.000 -0.345 0.000 0.972 130 F HN 0.025 nan 8.300 nan 0.000 0.474 131 H N -0.502 118.526 119.070 -0.070 0.000 2.428 131 H HA -0.083 4.474 4.556 0.001 0.000 0.296 131 H C 1.833 177.100 175.328 -0.102 0.000 1.062 131 H CA 1.386 57.378 56.048 -0.092 0.000 1.350 131 H CB -0.522 29.208 29.762 -0.053 0.000 1.403 131 H HN 0.306 nan 8.280 nan 0.000 0.533 132 D N 0.607 120.986 120.400 -0.035 0.000 2.123 132 D HA -0.134 4.506 4.640 0.001 0.000 0.196 132 D C 2.410 178.650 176.300 -0.100 0.000 0.992 132 D CA 0.912 54.882 54.000 -0.050 0.000 0.833 132 D CB -0.017 40.751 40.800 -0.054 0.000 0.954 132 D HN 0.139 nan 8.370 nan 0.000 0.455 133 R N 0.621 121.016 120.500 -0.175 0.000 2.066 133 R HA -0.054 4.287 4.340 0.001 0.000 0.232 133 R C 2.129 178.272 176.300 -0.262 0.000 1.131 133 R CA 0.879 56.854 56.100 -0.208 0.000 0.955 133 R CB -0.792 29.359 30.300 -0.248 0.000 0.851 133 R HN 0.030 nan 8.270 nan 0.000 0.432 134 V N 0.224 119.893 119.914 -0.409 0.000 2.287 134 V HA -0.274 3.846 4.120 0.001 0.000 0.248 134 V C 2.213 178.113 176.094 -0.323 0.000 1.053 134 V CA 2.315 64.318 62.300 -0.495 0.000 1.027 134 V CB -0.670 30.624 31.823 -0.883 0.000 0.646 134 V HN 0.380 nan 8.190 nan 0.000 0.447 135 S N -0.929 114.677 115.700 -0.156 0.000 2.370 135 S HA -0.259 4.212 4.470 0.001 0.000 0.226 135 S C 2.013 176.585 174.600 -0.046 0.000 1.033 135 S CA 1.789 59.988 58.200 -0.003 0.000 1.011 135 S CB -0.313 62.933 63.200 0.076 0.000 0.852 135 S HN 0.744 nan 8.310 nan 0.000 0.457 136 E N 0.831 120.988 120.200 -0.071 0.000 2.051 136 E HA -0.148 4.202 4.350 0.001 0.000 0.192 136 E C 1.973 178.532 176.600 -0.068 0.000 0.991 136 E CA 1.120 57.483 56.400 -0.062 0.000 0.799 136 E CB -0.189 29.469 29.700 -0.069 0.000 0.748 136 E HN 0.487 nan 8.360 nan 0.000 0.449 137 I N 0.875 121.387 120.570 -0.097 0.000 2.179 137 I HA -0.296 3.874 4.170 0.001 0.000 0.242 137 I C 2.455 178.529 176.117 -0.072 0.000 1.088 137 I CA 1.017 62.264 61.300 -0.088 0.000 1.357 137 I CB -0.217 37.714 38.000 -0.116 0.000 1.051 137 I HN 0.193 nan 8.210 nan 0.000 0.409 138 I N 0.690 121.211 120.570 -0.081 0.000 2.226 138 I HA -0.302 3.868 4.170 0.001 0.000 0.245 138 I C 2.778 178.876 176.117 -0.032 0.000 1.100 138 I CA 1.405 62.673 61.300 -0.054 0.000 1.374 138 I CB -0.487 37.486 38.000 -0.044 0.000 1.057 138 I HN 0.197 nan 8.210 nan 0.000 0.413 139 A N 0.147 122.950 122.820 -0.028 0.000 1.902 139 A HA -0.266 4.055 4.320 0.001 0.000 0.217 139 A C 2.279 179.851 177.584 -0.021 0.000 1.181 139 A CA 1.940 53.966 52.037 -0.019 0.000 0.623 139 A CB -0.613 18.377 19.000 -0.017 0.000 0.818 139 A HN 0.471 nan 8.150 nan 0.000 0.443 140 E N -0.586 119.598 120.200 -0.027 0.000 2.051 140 E HA -0.201 4.149 4.350 0.001 0.000 0.192 140 E C 2.321 178.909 176.600 -0.020 0.000 0.991 140 E CA 1.004 57.390 56.400 -0.024 0.000 0.799 140 E CB -0.025 29.657 29.700 -0.029 0.000 0.748 140 E HN 0.386 nan 8.360 nan 0.000 0.449 141 R N 0.341 120.827 120.500 -0.024 0.000 2.073 141 R HA -0.146 4.194 4.340 0.001 0.000 0.234 141 R C 2.382 178.674 176.300 -0.014 0.000 1.134 141 R CA 1.531 57.619 56.100 -0.019 0.000 0.952 141 R CB -0.709 29.577 30.300 -0.023 0.000 0.850 141 R HN 0.421 nan 8.270 nan 0.000 0.433 142 Q N 0.076 119.868 119.800 -0.014 0.000 2.135 142 Q HA -0.086 4.255 4.340 0.001 0.000 0.204 142 Q C 2.141 178.136 176.000 -0.009 0.000 0.981 142 Q CA 1.565 57.361 55.803 -0.010 0.000 0.856 142 Q CB -0.213 28.519 28.738 -0.009 0.000 0.902 142 Q HN 0.363 nan 8.270 nan 0.000 0.425 143 A N 1.214 124.028 122.820 -0.010 0.000 1.908 143 A HA -0.125 4.196 4.320 0.001 0.000 0.218 143 A C 2.169 179.748 177.584 -0.008 0.000 1.181 143 A CA 1.629 53.660 52.037 -0.009 0.000 0.627 143 A CB -0.633 18.361 19.000 -0.010 0.000 0.818 143 A HN 0.387 nan 8.150 nan 0.000 0.445 144 A N -1.678 121.137 122.820 -0.009 0.000 2.252 144 A HA 0.408 4.728 4.320 0.001 0.000 0.207 144 A C 1.733 179.314 177.584 -0.006 0.000 1.194 144 A CA 1.150 53.182 52.037 -0.008 0.000 0.809 144 A CB -1.165 17.831 19.000 -0.008 0.000 0.814 144 A HN 1.955 nan 8.150 nan 0.000 0.482 145 G N -0.665 108.131 108.800 -0.006 0.000 2.160 145 G HA2 -0.273 3.688 3.960 0.001 0.000 0.251 145 G HA3 -0.273 3.688 3.960 0.001 0.000 0.251 145 G C 0.262 175.159 174.900 -0.004 0.000 1.008 145 G CA 0.412 45.509 45.100 -0.005 0.000 0.724 145 G HN 0.648 nan 8.290 nan 0.000 0.514 146 R N -0.034 120.463 120.500 -0.005 0.000 2.457 146 R HA 0.477 4.817 4.340 0.001 0.000 0.284 146 R C 0.666 176.963 176.300 -0.004 0.000 1.024 146 R CA -0.615 55.483 56.100 -0.004 0.000 1.025 146 R CB 0.955 31.253 30.300 -0.004 0.000 1.063 146 R HN 0.248 nan 8.270 nan 0.000 0.493 147 K N 1.763 122.162 120.400 -0.001 0.000 2.298 147 K HA 0.190 4.511 4.320 0.001 0.000 0.280 147 K C -1.059 175.536 176.600 -0.008 0.000 1.032 147 K CA -0.198 56.087 56.287 -0.003 0.000 0.958 147 K CB 0.778 33.280 32.500 0.003 0.000 0.978 147 K HN 0.240 nan 8.250 nan 0.000 0.472 148 V N 4.702 124.608 119.914 -0.013 0.000 2.483 148 V HA 0.284 4.404 4.120 0.001 0.000 0.297 148 V C -0.848 175.230 176.094 -0.027 0.000 1.027 148 V CA -0.996 61.290 62.300 -0.023 0.000 0.855 148 V CB 1.790 33.598 31.823 -0.026 0.000 0.995 148 V HN 0.529 nan 8.190 nan 0.000 0.424 149 V N 5.437 125.326 119.914 -0.042 0.000 2.350 149 V HA 0.375 4.496 4.120 0.001 0.000 0.285 149 V C -0.067 175.989 176.094 -0.064 0.000 1.014 149 V CA -0.656 61.613 62.300 -0.051 0.000 0.831 149 V CB 1.814 33.595 31.823 -0.070 0.000 1.000 149 V HN 0.624 nan 8.190 nan 0.000 0.433 150 V N 6.234 126.125 119.914 -0.038 0.000 2.408 150 V HA 0.406 4.527 4.120 0.001 0.000 0.267 150 V C 0.101 176.182 176.094 -0.021 0.000 1.047 150 V CA -0.233 62.050 62.300 -0.029 0.000 0.937 150 V CB 1.437 33.265 31.823 0.009 0.000 0.999 150 V HN 0.712 nan 8.190 nan 0.000 0.472 151 V N 3.926 123.817 119.914 -0.038 0.000 2.525 151 V HA 0.818 4.938 4.120 0.001 0.000 0.299 151 V C -0.047 176.061 176.094 0.022 0.000 1.034 151 V CA -0.045 62.243 62.300 -0.020 0.000 0.863 151 V CB 2.123 33.895 31.823 -0.086 0.000 0.999 151 V HN 0.930 nan 8.190 nan 0.000 0.423 152 T N 5.271 119.878 114.554 0.088 0.000 2.902 152 T HA 0.763 5.114 4.350 0.001 0.000 0.283 152 T C -0.489 174.315 174.700 0.173 0.000 1.009 152 T CA -0.740 61.448 62.100 0.146 0.000 1.051 152 T CB 1.488 70.516 68.868 0.267 0.000 0.999 152 T HN 0.668 nan 8.240 nan 0.000 0.474 153 I N 3.060 123.679 120.570 0.081 0.000 2.418 153 I HA 0.446 4.616 4.170 0.001 0.000 0.287 153 I C -0.516 175.552 176.117 -0.082 0.000 1.008 153 I CA -0.601 60.738 61.300 0.064 0.000 1.104 153 I CB 1.102 39.112 38.000 0.017 0.000 1.264 153 I HN 0.830 nan 8.210 nan 0.000 0.438 154 H N 2.341 121.448 119.070 0.061 0.000 2.865 154 H HA 0.686 5.242 4.556 0.001 0.000 0.372 154 H C -0.196 175.178 175.328 0.077 0.000 1.173 154 H CA -0.589 55.509 56.048 0.083 0.000 1.147 154 H CB 2.130 31.969 29.762 0.127 0.000 1.805 154 H HN 0.590 nan 8.280 nan 0.000 0.553 155 S N 1.008 116.809 115.700 0.169 0.000 2.599 155 S HA 0.785 5.256 4.470 0.001 0.000 0.294 155 S C -1.135 173.550 174.600 0.143 0.000 1.094 155 S CA -0.889 57.330 58.200 0.031 0.000 0.931 155 S CB 1.297 64.399 63.200 -0.163 0.000 1.093 155 S HN 0.542 nan 8.310 nan 0.000 0.488 156 F N -1.163 118.767 119.950 -0.033 0.000 2.588 156 F HA 0.763 5.290 4.527 0.001 0.000 0.314 156 F C -0.044 175.644 175.800 -0.187 0.000 1.069 156 F CA -0.974 56.988 58.000 -0.063 0.000 0.931 156 F CB 1.193 40.174 39.000 -0.032 0.000 1.260 156 F HN 0.577 nan 8.300 nan 0.000 0.465 157 T N 3.258 117.752 114.554 -0.100 0.000 2.884 157 T HA 0.272 4.623 4.350 0.001 0.000 0.298 157 T C -1.447 173.150 174.700 -0.171 0.000 0.998 157 T CA -1.597 60.319 62.100 -0.306 0.000 1.124 157 T CB 0.924 69.386 68.868 -0.676 0.000 0.931 157 T HN 0.585 nan 8.240 nan 0.000 0.531 158 P HA 0.010 nan 4.420 nan 0.000 0.217 158 P C 0.250 177.305 177.300 -0.409 0.000 1.151 158 P CA 0.525 63.327 63.100 -0.496 0.000 0.828 158 P CB 0.071 31.280 31.700 -0.818 0.000 0.788 159 V N 1.202 121.011 119.914 -0.175 0.000 2.385 159 V HA 0.158 4.279 4.120 0.001 0.000 0.269 159 V C -0.490 175.652 176.094 0.080 0.000 1.043 159 V CA -0.312 61.988 62.300 0.001 0.000 0.906 159 V CB -0.183 31.696 31.823 0.094 0.000 0.995 159 V HN 0.005 nan 8.190 nan 0.000 0.467 160 Y N 3.647 123.885 120.300 -0.103 0.000 2.361 160 Y HA 0.431 4.982 4.550 0.001 0.000 0.337 160 Y C 0.628 176.459 175.900 -0.115 0.000 0.965 160 Y CA -1.237 56.746 58.100 -0.195 0.000 1.091 160 Y CB 0.834 39.145 38.460 -0.248 0.000 1.182 160 Y HN 0.897 nan 8.280 nan 0.000 0.450 161 H N 3.624 122.513 119.070 -0.302 0.000 2.626 161 H HA -0.216 4.341 4.556 0.001 0.000 0.317 161 H C 1.389 176.673 175.328 -0.073 0.000 1.140 161 H CA 0.973 56.879 56.048 -0.237 0.000 1.134 161 H CB -1.012 28.564 29.762 -0.310 0.000 1.486 161 H HN 1.133 nan 8.280 nan 0.000 0.417 162 G N -0.218 108.619 108.800 0.063 0.000 2.245 162 G HA2 -0.400 3.561 3.960 0.001 0.000 0.264 162 G HA3 -0.400 3.561 3.960 0.001 0.000 0.264 162 G C 0.475 175.435 174.900 0.100 0.000 0.985 162 G CA 0.583 45.727 45.100 0.074 0.000 0.625 162 G HN 0.782 nan 8.290 nan 0.000 0.536 163 R N -0.913 119.656 120.500 0.116 0.000 2.598 163 R HA 0.723 5.063 4.340 0.001 0.000 0.279 163 R C -0.716 175.691 176.300 0.177 0.000 0.984 163 R CA -1.059 55.127 56.100 0.143 0.000 0.999 163 R CB 1.189 31.564 30.300 0.124 0.000 1.114 163 R HN 0.163 nan 8.270 nan 0.000 0.493 164 F N 2.366 122.347 119.950 0.052 0.000 2.350 164 F HA 0.336 4.863 4.527 0.001 0.000 0.365 164 F C 0.233 176.062 175.800 0.049 0.000 1.122 164 F CA -0.737 57.291 58.000 0.047 0.000 1.139 164 F CB 0.764 39.781 39.000 0.028 0.000 1.220 164 F HN 0.429 nan 8.300 nan 0.000 0.499 165 R N 4.687 125.074 120.500 -0.188 0.000 2.538 165 R HA -0.020 4.320 4.340 0.001 0.000 0.282 165 R C 1.214 177.504 176.300 -0.017 0.000 1.009 165 R CA 0.105 56.154 56.100 -0.085 0.000 1.063 165 R CB 0.497 30.741 30.300 -0.094 0.000 0.945 165 R HN 0.699 nan 8.270 nan 0.000 0.414 166 E N 1.661 121.885 120.200 0.041 0.000 2.076 166 E HA -0.085 4.266 4.350 0.001 0.000 0.190 166 E C 0.712 177.344 176.600 0.054 0.000 0.979 166 E CA 0.553 56.996 56.400 0.072 0.000 0.807 166 E CB 0.013 29.746 29.700 0.054 0.000 0.761 166 E HN 0.317 nan 8.360 nan 0.000 0.454 167 V N 2.296 122.226 119.914 0.027 0.000 2.617 167 V HA -0.132 3.988 4.120 0.001 0.000 0.304 167 V C 0.901 177.102 176.094 0.179 0.000 1.040 167 V CA 0.888 63.220 62.300 0.054 0.000 1.149 167 V CB 0.618 32.411 31.823 -0.049 0.000 0.914 167 V HN 0.164 nan 8.190 nan 0.000 0.487 168 E N 5.218 125.499 120.200 0.135 0.000 2.256 168 E HA 0.297 4.648 4.350 0.001 0.000 0.198 168 E C -0.306 176.373 176.600 0.131 0.000 0.908 168 E CA 0.105 56.556 56.400 0.085 0.000 0.915 168 E CB 0.617 30.311 29.700 -0.009 0.000 0.890 168 E HN 0.552 nan 8.360 nan 0.000 0.484 169 I N 1.304 121.962 120.570 0.147 0.000 2.447 169 I HA 0.318 4.489 4.170 0.001 0.000 0.287 169 I C 0.038 176.259 176.117 0.174 0.000 1.023 169 I CA -0.452 60.960 61.300 0.187 0.000 1.083 169 I CB 1.335 39.449 38.000 0.190 0.000 1.245 169 I HN -0.070 nan 8.210 nan 0.000 0.434 170 G N 7.016 115.931 108.800 0.191 0.000 2.332 170 G HA2 0.589 4.549 3.960 0.001 0.000 0.310 170 G HA3 0.589 4.549 3.960 0.001 0.000 0.310 170 G C -0.402 174.557 174.900 0.099 0.000 1.123 170 G CA -0.307 44.841 45.100 0.080 0.000 0.873 170 G HN 0.364 nan 8.290 nan 0.000 0.460 171 I N 3.454 124.076 120.570 0.087 0.000 2.307 171 I HA 0.281 4.451 4.170 0.001 0.000 0.287 171 I C -0.580 175.606 176.117 0.115 0.000 1.054 171 I CA -0.798 60.567 61.300 0.109 0.000 1.218 171 I CB 0.723 38.791 38.000 0.114 0.000 1.398 171 I HN 0.090 nan 8.210 nan 0.000 0.475 172 L N 7.425 128.703 121.223 0.092 0.000 2.331 172 L HA 0.559 4.899 4.340 0.001 0.000 0.275 172 L C -0.111 176.827 176.870 0.112 0.000 1.022 172 L CA -0.227 54.635 54.840 0.036 0.000 0.812 172 L CB 1.294 43.346 42.059 -0.012 0.000 1.257 172 L HN 0.719 nan 8.230 nan 0.000 0.435 173 H N -1.755 117.321 119.070 0.009 0.000 3.014 173 H HA 0.664 5.221 4.556 0.001 0.000 0.337 173 H C -1.237 174.097 175.328 0.011 0.000 1.320 173 H CA -0.952 55.103 56.048 0.012 0.000 1.128 173 H CB 1.028 30.796 29.762 0.011 0.000 1.862 173 H HN 0.470 nan 8.280 nan 0.000 0.536 174 D N -1.031 119.451 120.400 0.138 0.000 2.466 174 D HA 0.211 4.851 4.640 0.001 0.000 0.271 174 D C 0.951 177.357 176.300 0.176 0.000 1.193 174 D CA -0.473 53.574 54.000 0.078 0.000 1.103 174 D CB 0.639 41.473 40.800 0.056 0.000 1.184 174 D HN 0.575 nan 8.370 nan 0.000 0.593 175 N N 0.380 119.141 118.700 0.102 0.000 2.061 175 N HA -0.148 4.593 4.740 0.001 0.000 0.193 175 N C -0.228 175.341 175.510 0.098 0.000 1.030 175 N CA 0.898 54.004 53.050 0.093 0.000 0.856 175 N CB -0.515 38.002 38.487 0.050 0.000 1.023 175 N HN 0.383 nan 8.380 nan 0.000 0.424 176 D N 0.092 120.539 120.400 0.077 0.000 2.338 176 D HA 0.081 4.721 4.640 0.001 0.000 0.255 176 D C 0.332 176.627 176.300 -0.008 0.000 1.237 176 D CA -0.032 53.987 54.000 0.031 0.000 0.883 176 D CB 0.367 41.179 40.800 0.020 0.000 1.087 176 D HN 0.154 nan 8.370 nan 0.000 0.485 177 S N 3.098 118.729 115.700 -0.114 0.000 2.578 177 S HA 0.145 4.616 4.470 0.001 0.000 0.231 177 S C 1.519 175.964 174.600 -0.258 0.000 0.994 177 S CA -0.509 57.453 58.200 -0.397 0.000 0.956 177 S CB 0.198 63.110 63.200 -0.480 0.000 0.870 177 S HN 0.403 nan 8.310 nan 0.000 0.494 178 R N 0.577 121.000 120.500 -0.129 0.000 2.080 178 R HA -0.027 4.314 4.340 0.001 0.000 0.236 178 R C 2.132 178.383 176.300 -0.082 0.000 1.137 178 R CA 1.716 57.764 56.100 -0.086 0.000 0.943 178 R CB -0.633 29.637 30.300 -0.049 0.000 0.846 178 R HN 0.397 nan 8.270 nan 0.000 0.431 179 L N 0.593 121.774 121.223 -0.072 0.000 2.072 179 L HA 0.015 4.356 4.340 0.001 0.000 0.205 179 L C 2.229 179.063 176.870 -0.059 0.000 1.079 179 L CA 1.774 56.583 54.840 -0.051 0.000 0.752 179 L CB -0.675 41.365 42.059 -0.033 0.000 0.906 179 L HN 0.153 nan 8.230 nan 0.000 0.436 180 A N -0.507 122.254 122.820 -0.099 0.000 1.883 180 A HA -0.251 4.069 4.320 0.001 0.000 0.217 180 A C 2.015 179.546 177.584 -0.089 0.000 1.186 180 A CA 2.048 54.029 52.037 -0.092 0.000 0.624 180 A CB -0.945 17.929 19.000 -0.211 0.000 0.822 180 A HN 0.530 nan 8.150 nan 0.000 0.444 181 D N -0.015 120.301 120.400 -0.140 0.000 2.123 181 D HA -0.092 4.549 4.640 0.001 0.000 0.196 181 D C 2.218 178.492 176.300 -0.042 0.000 0.992 181 D CA 1.659 55.608 54.000 -0.085 0.000 0.833 181 D CB -0.477 40.267 40.800 -0.092 0.000 0.954 181 D HN 0.446 nan 8.370 nan 0.000 0.455 182 A N 0.425 123.220 122.820 -0.043 0.000 1.930 182 A HA -0.113 4.207 4.320 0.001 0.000 0.217 182 A C 2.266 179.838 177.584 -0.019 0.000 1.175 182 A CA 1.119 53.140 52.037 -0.027 0.000 0.627 182 A CB -0.442 18.542 19.000 -0.027 0.000 0.815 182 A HN 0.150 nan 8.150 nan 0.000 0.443 183 M N -0.910 118.680 119.600 -0.016 0.000 2.200 183 M HA -0.019 4.461 4.480 0.001 0.000 0.265 183 M C 2.086 178.393 176.300 0.011 0.000 1.066 183 M CA 1.117 56.413 55.300 -0.008 0.000 1.127 183 M CB -0.390 32.213 32.600 0.004 0.000 1.379 183 M HN 0.363 nan 8.290 nan 0.000 0.420 184 L N -0.158 121.076 121.223 0.018 0.000 2.027 184 L HA -0.134 4.207 4.340 0.001 0.000 0.206 184 L C 2.857 179.744 176.870 0.028 0.000 1.074 184 L CA 1.215 56.075 54.840 0.035 0.000 0.745 184 L CB -0.801 41.277 42.059 0.033 0.000 0.898 184 L HN 0.272 nan 8.230 nan 0.000 0.433 185 A N 0.176 123.003 122.820 0.011 0.000 1.917 185 A HA -0.191 4.130 4.320 0.001 0.000 0.219 185 A C 2.291 179.882 177.584 0.011 0.000 1.182 185 A CA 1.926 53.968 52.037 0.009 0.000 0.633 185 A CB -1.302 17.697 19.000 -0.001 0.000 0.819 185 A HN 0.480 nan 8.150 nan 0.000 0.448 186 G N -1.397 107.405 108.800 0.003 0.000 2.598 186 G HA2 0.205 4.165 3.960 0.001 0.000 0.215 186 G HA3 0.205 4.165 3.960 0.001 0.000 0.215 186 G C 1.274 176.183 174.900 0.013 0.000 1.131 186 G CA 0.922 46.020 45.100 -0.005 0.000 0.785 186 G HN 0.812 nan 8.290 nan 0.000 0.539 187 A N 0.167 123.015 122.820 0.046 0.000 2.251 187 A HA 0.277 4.598 4.320 0.001 0.000 0.209 187 A C 0.923 178.572 177.584 0.108 0.000 1.187 187 A CA -0.226 51.879 52.037 0.113 0.000 0.823 187 A CB -0.061 19.034 19.000 0.159 0.000 0.846 187 A HN 0.387 nan 8.150 nan 0.000 0.486 188 E N -0.205 120.035 120.200 0.066 0.000 2.652 188 E HA 0.188 4.539 4.350 0.001 0.000 0.255 188 E C 1.158 177.794 176.600 0.059 0.000 0.952 188 E CA 0.795 57.227 56.400 0.053 0.000 0.947 188 E CB 0.062 29.783 29.700 0.034 0.000 0.912 188 E HN 0.658 nan 8.360 nan 0.000 0.489 189 G N 2.405 111.237 108.800 0.053 0.000 2.155 189 G HA2 -0.335 3.625 3.960 0.001 0.000 0.257 189 G HA3 -0.335 3.625 3.960 0.001 0.000 0.257 189 G C 0.376 175.313 174.900 0.061 0.000 0.983 189 G CA 0.167 45.296 45.100 0.047 0.000 0.676 189 G HN 0.785 nan 8.290 nan 0.000 0.528 190 A N -0.057 122.818 122.820 0.093 0.000 2.407 190 A HA 0.751 5.071 4.320 0.001 0.000 0.248 190 A C 1.646 179.242 177.584 0.020 0.000 1.082 190 A CA 1.297 53.403 52.037 0.115 0.000 0.785 190 A CB 0.710 19.862 19.000 0.253 0.000 1.020 190 A HN 1.275 nan 8.150 nan 0.000 0.489 191 S N 1.440 117.124 115.700 -0.027 0.000 2.382 191 S HA -0.058 4.413 4.470 0.001 0.000 0.228 191 S C 0.833 175.371 174.600 -0.104 0.000 1.027 191 S CA 0.798 58.962 58.200 -0.060 0.000 0.991 191 S CB -0.720 62.440 63.200 -0.066 0.000 0.823 191 S HN 0.538 nan 8.310 nan 0.000 0.469 192 L N 2.299 123.390 121.223 -0.220 0.000 2.453 192 L HA 0.160 4.501 4.340 0.001 0.000 0.272 192 L C 0.244 177.058 176.870 -0.093 0.000 1.182 192 L CA -0.264 54.438 54.840 -0.230 0.000 0.858 192 L CB 0.601 42.359 42.059 -0.501 0.000 1.120 192 L HN 0.066 nan 8.230 nan 0.000 0.474 193 T N 3.077 117.607 114.554 -0.041 0.000 2.738 193 T HA 0.287 4.638 4.350 0.001 0.000 0.293 193 T C -0.024 174.697 174.700 0.035 0.000 0.913 193 T CA -0.370 61.735 62.100 0.008 0.000 1.103 193 T CB 0.388 69.268 68.868 0.020 0.000 0.880 193 T HN 0.222 nan 8.240 nan 0.000 0.526 194 V N 6.017 125.966 119.914 0.059 0.000 2.384 194 V HA 0.550 4.671 4.120 0.001 0.000 0.287 194 V C 0.153 176.286 176.094 0.066 0.000 1.020 194 V CA -0.901 61.455 62.300 0.092 0.000 0.850 194 V CB 1.243 33.156 31.823 0.150 0.000 0.987 194 V HN 0.698 nan 8.190 nan 0.000 0.436 195 R N 3.044 123.575 120.500 0.052 0.000 2.744 195 R HA 0.526 4.867 4.340 0.001 0.000 0.279 195 R C -0.498 175.816 176.300 0.023 0.000 0.977 195 R CA -0.980 55.133 56.100 0.022 0.000 0.906 195 R CB 2.716 33.007 30.300 -0.016 0.000 1.197 195 R HN 0.667 nan 8.270 nan 0.000 0.463 196 R N 1.612 122.128 120.500 0.028 0.000 2.347 196 R HA 0.059 4.399 4.340 0.001 0.000 0.304 196 R C -0.402 175.886 176.300 -0.020 0.000 1.072 196 R CA 0.279 56.407 56.100 0.047 0.000 0.980 196 R CB 0.073 30.426 30.300 0.088 0.000 0.986 196 R HN 0.739 nan 8.270 nan 0.000 0.448 197 N N 2.551 121.223 118.700 -0.047 0.000 2.705 197 N HA -0.260 4.480 4.740 0.001 0.000 0.255 197 N C -1.629 173.800 175.510 -0.135 0.000 1.008 197 N CA 1.208 54.191 53.050 -0.112 0.000 0.742 197 N CB -0.436 37.950 38.487 -0.168 0.000 0.906 197 N HN 0.588 nan 8.380 nan 0.000 0.541 198 D N -1.183 119.115 120.400 -0.170 0.000 2.970 198 D HA 0.224 4.865 4.640 0.001 0.000 0.230 198 D C -2.298 173.745 176.300 -0.428 0.000 1.276 198 D CA -1.826 52.006 54.000 -0.280 0.000 0.910 198 D CB 1.646 42.331 40.800 -0.192 0.000 1.590 198 D HN -0.150 nan 8.370 nan 0.000 0.551 199 P HA 0.133 nan 4.420 nan 0.000 0.249 199 P C -0.733 175.893 177.300 -1.123 0.000 1.229 199 P CA 0.248 62.753 63.100 -0.992 0.000 0.788 199 P CB 0.087 30.915 31.700 -1.452 0.000 1.072 200 Y N -0.935 119.187 120.300 -0.297 0.000 2.615 200 Y HA 0.693 5.244 4.550 0.001 0.000 0.341 200 Y C 0.777 176.578 175.900 -0.165 0.000 1.089 200 Y CA -0.835 57.142 58.100 -0.204 0.000 1.049 200 Y CB 1.524 39.870 38.460 -0.191 0.000 1.296 200 Y HN -0.158 nan 8.280 nan 0.000 0.470 201 G N -0.129 108.699 108.800 0.048 0.000 2.788 201 G HA2 0.477 4.438 3.960 0.001 0.000 0.293 201 G HA3 0.477 4.438 3.960 0.001 0.000 0.293 201 G C -2.593 172.291 174.900 -0.026 0.000 1.392 201 G CA -1.738 43.339 45.100 -0.038 0.000 0.810 201 G HN 0.274 nan 8.290 nan 0.000 0.508 202 P HA -0.114 nan 4.420 nan 0.000 0.217 202 P C 1.271 178.564 177.300 -0.012 0.000 1.151 202 P CA 1.366 64.448 63.100 -0.029 0.000 0.849 202 P CB 0.352 32.030 31.700 -0.037 0.000 0.787 203 E N -0.883 119.310 120.200 -0.011 0.000 2.418 203 E HA -0.127 4.224 4.350 0.001 0.000 0.197 203 E C 0.898 177.502 176.600 0.007 0.000 1.026 203 E CA 0.496 56.895 56.400 -0.002 0.000 0.862 203 E CB -0.342 29.357 29.700 -0.002 0.000 0.799 203 E HN 0.207 nan 8.360 nan 0.000 0.518 204 D N -0.884 119.525 120.400 0.014 0.000 2.340 204 D HA 0.035 4.676 4.640 0.001 0.000 0.220 204 D C 1.108 177.388 176.300 -0.034 0.000 1.039 204 D CA 0.851 54.858 54.000 0.012 0.000 0.866 204 D CB 0.699 41.539 40.800 0.067 0.000 0.913 204 D HN 0.352 nan 8.370 nan 0.000 0.523 205 G N 1.200 109.986 108.800 -0.024 0.000 2.159 205 G HA2 -0.340 3.620 3.960 0.001 0.000 0.256 205 G HA3 -0.340 3.620 3.960 0.001 0.000 0.256 205 G C 1.198 176.091 174.900 -0.012 0.000 0.977 205 G CA 0.568 45.653 45.100 -0.025 0.000 0.652 205 G HN 0.426 nan 8.290 nan 0.000 0.531 206 V N -1.071 118.823 119.914 -0.034 0.000 3.623 206 V HA 0.382 4.503 4.120 0.001 0.000 0.271 206 V C 1.792 177.880 176.094 -0.010 0.000 1.248 206 V CA 1.995 64.263 62.300 -0.053 0.000 1.156 206 V CB -0.165 31.576 31.823 -0.138 0.000 0.870 206 V HN 0.995 nan 8.190 nan 0.000 0.453 207 T N -3.867 110.706 114.554 0.031 0.000 3.223 207 T HA 0.178 4.528 4.350 0.001 0.000 0.259 207 T C 1.272 176.038 174.700 0.111 0.000 1.015 207 T CA 0.448 62.581 62.100 0.054 0.000 0.908 207 T CB -0.553 68.332 68.868 0.027 0.000 1.054 207 T HN 0.583 nan 8.240 nan 0.000 0.567 208 H N 2.494 121.591 119.070 0.045 0.000 2.290 208 H HA -0.078 4.478 4.556 0.001 0.000 0.298 208 H C 2.040 177.396 175.328 0.047 0.000 1.087 208 H CA 2.509 58.587 56.048 0.050 0.000 1.291 208 H CB -0.679 29.139 29.762 0.093 0.000 1.369 208 H HN 0.329 nan 8.280 nan 0.000 0.492 209 T N 1.198 115.790 114.554 0.063 0.000 2.759 209 T HA -0.127 4.224 4.350 0.001 0.000 0.269 209 T C 2.294 177.035 174.700 0.069 0.000 1.042 209 T CA 1.525 63.686 62.100 0.101 0.000 1.140 209 T CB -0.309 68.790 68.868 0.386 0.000 0.864 209 T HN 0.244 nan 8.240 nan 0.000 0.455 210 L N 0.190 121.455 121.223 0.070 0.000 2.056 210 L HA -0.036 4.305 4.340 0.001 0.000 0.207 210 L C 2.870 179.736 176.870 -0.006 0.000 1.078 210 L CA 1.308 56.182 54.840 0.058 0.000 0.749 210 L CB -0.541 41.557 42.059 0.065 0.000 0.901 210 L HN 0.140 nan 8.230 nan 0.000 0.433 211 R N 0.159 120.634 120.500 -0.042 0.000 2.081 211 R HA -0.123 4.218 4.340 0.001 0.000 0.235 211 R C 2.322 178.525 176.300 -0.162 0.000 1.131 211 R CA 1.201 57.260 56.100 -0.067 0.000 0.960 211 R CB -0.352 29.931 30.300 -0.028 0.000 0.856 211 R HN 0.327 nan 8.270 nan 0.000 0.436 212 L N -0.631 120.387 121.223 -0.341 0.000 2.056 212 L HA -0.167 4.174 4.340 0.001 0.000 0.207 212 L C 2.104 178.673 176.870 -0.502 0.000 1.078 212 L CA 1.178 55.688 54.840 -0.550 0.000 0.749 212 L CB -0.331 41.115 42.059 -1.021 0.000 0.901 212 L HN 0.344 nan 8.230 nan 0.000 0.433 213 H N -1.844 117.169 119.070 -0.094 0.000 2.681 213 H HA 0.271 4.827 4.556 0.001 0.000 0.268 213 H C 1.924 177.229 175.328 -0.039 0.000 0.967 213 H CA 0.919 56.932 56.048 -0.059 0.000 1.233 213 H CB 0.653 30.390 29.762 -0.041 0.000 1.445 213 H HN 0.257 nan 8.280 nan 0.000 0.494 214 A N 0.853 123.713 122.820 0.067 0.000 1.963 214 A HA 0.147 4.468 4.320 0.001 0.000 0.207 214 A C 2.289 179.883 177.584 0.016 0.000 1.243 214 A CA -0.039 52.023 52.037 0.042 0.000 0.728 214 A CB -0.416 18.610 19.000 0.044 0.000 0.895 214 A HN 0.129 nan 8.150 nan 0.000 0.467 215 L N 0.073 121.298 121.223 0.004 0.000 2.093 215 L HA -0.086 4.255 4.340 0.001 0.000 0.208 215 L C -0.458 176.409 176.870 -0.005 0.000 1.085 215 L CA 1.254 56.094 54.840 0.001 0.000 0.755 215 L CB -1.704 40.354 42.059 -0.001 0.000 0.904 215 L HN 0.258 nan 8.230 nan 0.000 0.435 216 P HA -0.137 nan 4.420 nan 0.000 0.215 216 P C 0.644 177.941 177.300 -0.006 0.000 1.157 216 P CA 1.334 64.425 63.100 -0.014 0.000 0.868 216 P CB 0.020 31.706 31.700 -0.024 0.000 0.788 217 D N -1.924 118.475 120.400 -0.002 0.000 2.342 217 D HA 0.194 4.834 4.640 0.001 0.000 0.221 217 D C 1.019 177.319 176.300 0.001 0.000 1.101 217 D CA 0.410 54.410 54.000 -0.000 0.000 0.837 217 D CB -0.444 40.357 40.800 0.002 0.000 0.938 217 D HN 0.095 nan 8.370 nan 0.000 0.508 218 G N 1.486 110.287 108.800 0.002 0.000 2.295 218 G HA2 -0.294 3.666 3.960 0.001 0.000 0.287 218 G HA3 -0.294 3.666 3.960 0.001 0.000 0.287 218 G C 0.209 175.110 174.900 0.001 0.000 1.055 218 G CA -0.081 45.020 45.100 0.002 0.000 0.922 218 G HN 0.334 nan 8.290 nan 0.000 0.503 219 L N -0.302 120.924 121.223 0.004 0.000 2.397 219 L HA 0.372 4.713 4.340 0.001 0.000 0.271 219 L C 1.562 178.432 176.870 0.000 0.000 1.148 219 L CA -0.902 53.939 54.840 0.002 0.000 0.825 219 L CB 0.782 42.844 42.059 0.005 0.000 1.117 219 L HN 0.102 nan 8.230 nan 0.000 0.456 220 L N 4.588 125.807 121.223 -0.007 0.000 2.525 220 L HA 0.033 4.373 4.340 0.001 0.000 0.278 220 L C 0.178 177.043 176.870 -0.009 0.000 1.218 220 L CA 0.477 55.310 54.840 -0.011 0.000 0.878 220 L CB -0.078 41.970 42.059 -0.018 0.000 1.127 220 L HN 0.822 nan 8.230 nan 0.000 0.492 221 N N 2.528 121.227 118.700 -0.002 0.000 2.859 221 N HA 0.579 5.319 4.740 0.001 0.000 0.250 221 N C -1.759 173.767 175.510 0.027 0.000 1.341 221 N CA -0.622 52.435 53.050 0.012 0.000 0.881 221 N CB 2.588 41.094 38.487 0.032 0.000 1.516 221 N HN 0.363 nan 8.380 nan 0.000 0.503 222 V N 0.466 120.404 119.914 0.039 0.000 3.036 222 V HA 0.482 4.603 4.120 0.001 0.000 0.288 222 V C -1.491 174.649 176.094 0.077 0.000 1.407 222 V CA -0.792 61.546 62.300 0.064 0.000 0.983 222 V CB 2.257 34.107 31.823 0.046 0.000 1.128 222 V HN 0.871 nan 8.190 nan 0.000 0.439 223 M N 6.785 126.441 119.600 0.092 0.000 2.149 223 M HA 0.639 5.120 4.480 0.001 0.000 0.342 223 M C -1.509 174.857 176.300 0.111 0.000 1.068 223 M CA -0.342 55.019 55.300 0.102 0.000 0.991 223 M CB 1.037 33.662 32.600 0.042 0.000 1.596 223 M HN 0.617 nan 8.290 nan 0.000 0.439 224 I N 4.600 125.263 120.570 0.155 0.000 2.354 224 I HA 0.346 4.517 4.170 0.001 0.000 0.292 224 I C -0.191 176.054 176.117 0.214 0.000 0.989 224 I CA -0.609 60.788 61.300 0.162 0.000 1.188 224 I CB 1.389 39.475 38.000 0.143 0.000 1.342 224 I HN 0.612 nan 8.210 nan 0.000 0.457 225 E N 7.186 127.521 120.200 0.225 0.000 2.171 225 E HA 0.589 4.940 4.350 0.001 0.000 0.271 225 E C -0.913 175.918 176.600 0.385 0.000 0.916 225 E CA -0.622 55.988 56.400 0.350 0.000 0.774 225 E CB 2.899 32.795 29.700 0.327 0.000 1.128 225 E HN 0.449 nan 8.360 nan 0.000 0.403 226 I N 2.082 122.769 120.570 0.196 0.000 2.466 226 I HA 0.341 4.511 4.170 0.001 0.000 0.289 226 I C 0.377 176.054 176.117 -0.735 0.000 1.026 226 I CA -0.829 60.405 61.300 -0.109 0.000 1.078 226 I CB 2.124 40.080 38.000 -0.073 0.000 1.249 226 I HN 0.123 nan 8.210 nan 0.000 0.429 227 R N 3.851 123.710 120.500 -1.068 0.000 2.449 227 R HA 0.023 4.363 4.340 0.001 0.000 0.296 227 R C 1.132 177.037 176.300 -0.659 0.000 1.047 227 R CA -0.050 55.216 56.100 -1.390 0.000 1.018 227 R CB 0.517 30.313 30.300 -0.839 0.000 0.962 227 R HN 0.771 nan 8.270 nan 0.000 0.428 228 N N 3.318 121.682 118.700 -0.560 0.000 2.459 228 N HA -0.194 4.546 4.740 0.001 0.000 0.181 228 N C 0.675 176.057 175.510 -0.214 0.000 1.046 228 N CA 1.306 54.156 53.050 -0.334 0.000 0.904 228 N CB 0.021 38.328 38.487 -0.301 0.000 0.964 228 N HN 0.688 nan 8.380 nan 0.000 0.444 229 D N 1.029 121.317 120.400 -0.187 0.000 2.218 229 D HA -0.172 4.468 4.640 0.001 0.000 0.204 229 D C 1.498 177.755 176.300 -0.071 0.000 0.976 229 D CA 0.632 54.585 54.000 -0.078 0.000 0.853 229 D CB -0.418 40.391 40.800 0.014 0.000 0.939 229 D HN 0.395 nan 8.370 nan 0.000 0.481 230 L N 0.556 121.709 121.223 -0.116 0.000 2.610 230 L HA 0.142 4.482 4.340 0.001 0.000 0.232 230 L C 1.461 178.282 176.870 -0.082 0.000 1.149 230 L CA 0.337 55.121 54.840 -0.093 0.000 0.872 230 L CB -0.351 41.636 42.059 -0.120 0.000 0.992 230 L HN 0.159 nan 8.230 nan 0.000 0.447 231 I N -5.278 115.237 120.570 -0.092 0.000 3.336 231 I HA 0.353 4.524 4.170 0.001 0.000 0.323 231 I C 1.258 177.334 176.117 -0.068 0.000 1.520 231 I CA -0.223 61.032 61.300 -0.076 0.000 0.959 231 I CB 0.158 38.102 38.000 -0.093 0.000 1.463 231 I HN -0.122 nan 8.210 nan 0.000 0.571 232 A N 1.681 124.471 122.820 -0.051 0.000 2.167 232 A HA 0.117 4.438 4.320 0.001 0.000 0.214 232 A C 0.750 178.330 177.584 -0.007 0.000 1.151 232 A CA 1.316 53.336 52.037 -0.029 0.000 0.735 232 A CB -0.485 18.506 19.000 -0.016 0.000 0.802 232 A HN 0.802 nan 8.150 nan 0.000 0.467 233 N N -2.728 115.966 118.700 -0.010 0.000 2.853 233 N HA 0.231 4.972 4.740 0.001 0.000 0.258 233 N C -0.052 175.455 175.510 -0.004 0.000 1.444 233 N CA -0.358 52.692 53.050 0.000 0.000 0.837 233 N CB 0.239 38.728 38.487 0.003 0.000 1.489 233 N HN -0.011 nan 8.380 nan 0.000 0.529 234 E N -0.566 119.635 120.200 0.000 0.000 2.085 234 E HA -0.127 4.223 4.350 0.001 0.000 0.194 234 E C 1.539 178.137 176.600 -0.004 0.000 0.994 234 E CA 1.677 58.075 56.400 -0.002 0.000 0.801 234 E CB -0.432 29.268 29.700 -0.000 0.000 0.743 234 E HN 0.748 nan 8.360 nan 0.000 0.453 235 G N 1.059 109.857 108.800 -0.003 0.000 2.402 235 G HA2 -0.258 3.702 3.960 0.001 0.000 0.216 235 G HA3 -0.258 3.702 3.960 0.001 0.000 0.216 235 G C 1.286 176.184 174.900 -0.003 0.000 1.162 235 G CA 0.523 45.621 45.100 -0.002 0.000 0.777 235 G HN 0.198 nan 8.290 nan 0.000 0.539 236 E N 0.201 120.396 120.200 -0.008 0.000 2.077 236 E HA -0.146 4.205 4.350 0.001 0.000 0.193 236 E C 2.649 179.242 176.600 -0.012 0.000 0.989 236 E CA 1.017 57.408 56.400 -0.014 0.000 0.800 236 E CB -0.122 29.564 29.700 -0.023 0.000 0.746 236 E HN 0.501 nan 8.360 nan 0.000 0.452 237 Q N 0.297 120.090 119.800 -0.013 0.000 2.096 237 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 237 Q C 2.215 178.219 176.000 0.006 0.000 0.982 237 Q CA 1.584 57.382 55.803 -0.010 0.000 0.850 237 Q CB -0.193 28.535 28.738 -0.016 0.000 0.901 237 Q HN 0.260 nan 8.270 nan 0.000 0.422 238 A N 0.878 123.701 122.820 0.004 0.000 1.898 238 A HA -0.104 4.217 4.320 0.001 0.000 0.216 238 A C 2.280 179.883 177.584 0.030 0.000 1.181 238 A CA 1.497 53.540 52.037 0.010 0.000 0.620 238 A CB -0.858 18.143 19.000 0.002 0.000 0.819 238 A HN 0.402 nan 8.150 nan 0.000 0.442 239 A N 0.119 122.956 122.820 0.029 0.000 1.865 239 A HA -0.105 4.216 4.320 0.001 0.000 0.217 239 A C 2.032 179.669 177.584 0.088 0.000 1.191 239 A CA 1.729 53.793 52.037 0.045 0.000 0.623 239 A CB -0.526 18.483 19.000 0.016 0.000 0.826 239 A HN 0.400 nan 8.150 nan 0.000 0.444 240 I N -0.192 120.420 120.570 0.069 0.000 2.315 240 I HA -0.207 3.964 4.170 0.001 0.000 0.248 240 I C 2.906 179.132 176.117 0.183 0.000 1.117 240 I CA 1.393 62.765 61.300 0.119 0.000 1.404 240 I CB -1.487 36.544 38.000 0.053 0.000 1.071 240 I HN 0.382 nan 8.210 nan 0.000 0.419 241 A N 0.896 123.785 122.820 0.115 0.000 1.898 241 A HA -0.074 4.247 4.320 0.001 0.000 0.216 241 A C 2.502 180.162 177.584 0.127 0.000 1.181 241 A CA 1.729 53.830 52.037 0.108 0.000 0.620 241 A CB -1.263 17.765 19.000 0.047 0.000 0.819 241 A HN 0.410 nan 8.150 nan 0.000 0.442 242 G N -1.109 107.760 108.800 0.116 0.000 2.418 242 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 242 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 242 G C 1.468 176.452 174.900 0.140 0.000 1.158 242 G CA 1.181 46.353 45.100 0.121 0.000 0.771 242 G HN 0.497 nan 8.290 nan 0.000 0.545 243 F N 1.193 121.171 119.950 0.047 0.000 2.095 243 F HA 0.002 4.529 4.527 0.001 0.000 0.298 243 F C 2.425 178.266 175.800 0.068 0.000 1.104 243 F CA 1.288 59.314 58.000 0.043 0.000 1.232 243 F CB -0.242 38.778 39.000 0.034 0.000 0.987 243 F HN 0.051 nan 8.300 nan 0.000 0.475 244 L N -0.601 120.654 121.223 0.053 0.000 2.056 244 L HA -0.253 4.087 4.340 0.001 0.000 0.207 244 L C 2.717 179.643 176.870 0.092 0.000 1.078 244 L CA 1.742 56.594 54.840 0.019 0.000 0.749 244 L CB -1.099 41.072 42.059 0.187 0.000 0.901 244 L HN 0.336 nan 8.230 nan 0.000 0.433 245 H N -0.114 118.969 119.070 0.022 0.000 2.353 245 H HA -0.173 4.384 4.556 0.001 0.000 0.300 245 H C 2.057 177.298 175.328 -0.144 0.000 1.090 245 H CA 1.350 57.341 56.048 -0.095 0.000 1.327 245 H CB 0.478 30.058 29.762 -0.302 0.000 1.383 245 H HN 0.278 nan 8.280 nan 0.000 0.508 246 E N 0.714 120.741 120.200 -0.288 0.000 2.047 246 E HA -0.127 4.223 4.350 0.001 0.000 0.191 246 E C 2.445 178.887 176.600 -0.263 0.000 0.987 246 E CA 0.460 56.661 56.400 -0.332 0.000 0.799 246 E CB -0.354 29.204 29.700 -0.237 0.000 0.752 246 E HN 0.362 nan 8.360 nan 0.000 0.449 247 L N 0.662 121.686 121.223 -0.330 0.000 1.994 247 L HA -0.116 4.224 4.340 0.001 0.000 0.208 247 L C 2.491 179.288 176.870 -0.121 0.000 1.071 247 L CA 1.799 56.458 54.840 -0.301 0.000 0.745 247 L CB -0.478 41.266 42.059 -0.524 0.000 0.892 247 L HN 0.129 nan 8.230 nan 0.000 0.431 248 M N -1.562 118.025 119.600 -0.021 0.000 2.200 248 M HA -0.015 4.466 4.480 0.001 0.000 0.265 248 M C 2.022 178.392 176.300 0.117 0.000 1.066 248 M CA 1.668 57.012 55.300 0.073 0.000 1.127 248 M CB -0.511 32.174 32.600 0.142 0.000 1.379 248 M HN 0.329 nan 8.290 nan 0.000 0.420 249 G N 1.037 109.922 108.800 0.141 0.000 2.514 249 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 249 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 249 G C 1.528 176.422 174.900 -0.011 0.000 1.198 249 G CA 0.911 46.047 45.100 0.060 0.000 0.780 249 G HN 0.322 nan 8.290 nan 0.000 0.565 250 K N 0.939 121.299 120.400 -0.068 0.000 2.063 250 K HA -0.013 4.308 4.320 0.001 0.000 0.208 250 K C 2.937 179.520 176.600 -0.029 0.000 1.048 250 K CA 1.230 57.483 56.287 -0.056 0.000 0.928 250 K CB -0.881 31.574 32.500 -0.075 0.000 0.713 250 K HN 0.279 nan 8.250 nan 0.000 0.442 251 A N 1.495 124.300 122.820 -0.025 0.000 1.908 251 A HA -0.158 4.163 4.320 0.001 0.000 0.218 251 A C 2.369 179.950 177.584 -0.005 0.000 1.181 251 A CA 1.450 53.478 52.037 -0.017 0.000 0.627 251 A CB -0.692 18.298 19.000 -0.017 0.000 0.818 251 A HN 0.205 nan 8.150 nan 0.000 0.445 252 L N -0.817 120.413 121.223 0.012 0.000 2.093 252 L HA -0.125 4.215 4.340 0.001 0.000 0.208 252 L C 2.860 179.738 176.870 0.013 0.000 1.085 252 L CA 1.261 56.112 54.840 0.017 0.000 0.755 252 L CB -0.409 41.676 42.059 0.043 0.000 0.904 252 L HN 0.312 nan 8.230 nan 0.000 0.435 253 S N -0.480 115.227 115.700 0.011 0.000 2.359 253 S HA -0.187 4.284 4.470 0.001 0.000 0.224 253 S C 2.165 176.763 174.600 -0.003 0.000 1.035 253 S CA 1.726 59.928 58.200 0.003 0.000 1.018 253 S CB -0.166 63.030 63.200 -0.006 0.000 0.876 253 S HN 0.384 nan 8.310 nan 0.000 0.448 254 S N 1.127 116.822 115.700 -0.008 0.000 2.423 254 S HA 0.108 4.579 4.470 0.001 0.000 0.231 254 S C 1.646 176.241 174.600 -0.009 0.000 1.014 254 S CA 0.666 58.860 58.200 -0.010 0.000 0.965 254 S CB -0.257 62.935 63.200 -0.014 0.000 0.785 254 S HN 0.424 nan 8.310 nan 0.000 0.495 255 I N 0.865 121.430 120.570 -0.008 0.000 2.761 255 I HA -0.021 4.149 4.170 0.001 0.000 0.261 255 I C 1.190 177.304 176.117 -0.006 0.000 1.198 255 I CA 0.593 61.888 61.300 -0.009 0.000 1.482 255 I CB -0.011 37.982 38.000 -0.011 0.000 1.100 255 I HN 0.289 nan 8.210 nan 0.000 0.445 256 E N 0.000 120.198 120.200 -0.003 0.000 2.725 256 E HA 0.000 4.351 4.350 0.001 0.000 0.291 256 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 256 E CB 0.000 29.702 29.700 0.003 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440