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 3pkj_1_B DATA FIRST_RESID 11 DATA SEQUENCE ADKGKCGLPE IFDPPEELER KVWELARLVW QSSSVVFHTG AGISTASGIP DATA SEQUENCE DFRGPHGVWT MEERGLAPKF DTTFESARPT QTHMALVQLE RVGLLRFLVS DATA SEQUENCE QNVDGLHVRS GFPRDKLAEL HGNMFVEECA KCKTQYVRDT VVGTMGLKAT DATA SEQUENCE GRLCTVAKXX XXRACRGELR DTILDWEDSL PDRDLALADE ASRNADLSIT DATA SEQUENCE LGTSLQIRPS GNLPLATKRR GGRLVIVNLQ PTKHDRHADL RIHGYVDEVM DATA SEQUENCE TRLMEHLGLE IPAWDGPRVL ERALPPLPRP PTPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.095 177.584 -0.815 0.000 1.274 11 A CA 0.000 51.443 52.037 -0.990 0.000 0.836 11 A CB 0.000 18.702 19.000 -0.497 0.000 0.831 12 D N 0.543 120.470 120.400 -0.789 0.000 2.280 12 D HA 0.548 5.188 4.640 0.001 0.000 0.236 12 D C 0.963 176.897 176.300 -0.610 0.000 1.082 12 D CA 0.628 54.309 54.000 -0.531 0.000 0.834 12 D CB 1.824 42.436 40.800 -0.313 0.000 1.100 12 D HN 0.254 nan 8.370 nan 0.000 0.486 13 K N 2.585 122.664 120.400 -0.535 0.000 2.029 13 K HA 0.301 4.622 4.320 0.001 0.000 0.205 13 K C 1.253 177.730 176.600 -0.205 0.000 1.042 13 K CA 1.214 57.177 56.287 -0.540 0.000 0.949 13 K CB -0.926 31.285 32.500 -0.482 0.000 0.740 13 K HN 0.880 nan 8.250 nan 0.000 0.442 14 G N -1.499 107.226 108.800 -0.125 0.000 2.384 14 G HA2 0.057 4.018 3.960 0.001 0.000 0.204 14 G HA3 0.057 4.018 3.960 0.001 0.000 0.204 14 G C -0.738 174.162 174.900 -0.000 0.000 1.237 14 G CA 0.135 45.211 45.100 -0.040 0.000 1.060 14 G HN 0.746 nan 8.290 nan 0.000 0.514 15 K N -0.502 119.911 120.400 0.022 0.000 2.310 15 K HA 0.555 4.875 4.320 0.001 0.000 0.290 15 K C 0.151 176.793 176.600 0.071 0.000 1.077 15 K CA 0.175 56.481 56.287 0.032 0.000 0.922 15 K CB -0.544 31.966 32.500 0.018 0.000 1.057 15 K HN 0.945 nan 8.250 nan 0.000 0.479 16 C N 1.871 121.220 119.300 0.082 0.000 2.454 16 C HA 0.782 5.243 4.460 0.001 0.000 0.336 16 C C 1.509 176.551 174.990 0.088 0.000 1.189 16 C CA -0.136 58.955 59.018 0.120 0.000 1.877 16 C CB 0.869 28.708 27.740 0.165 0.000 2.348 16 C HN 1.178 nan 8.230 nan 0.000 0.508 17 G N 0.275 109.130 108.800 0.092 0.000 2.273 17 G HA2 0.024 3.985 3.960 0.001 0.000 0.280 17 G HA3 0.024 3.985 3.960 0.001 0.000 0.280 17 G C -0.103 174.827 174.900 0.050 0.000 1.047 17 G CA 0.492 45.637 45.100 0.074 0.000 0.869 17 G HN 1.625 nan 8.290 nan 0.000 0.502 18 L N -0.829 120.417 121.223 0.038 0.000 2.461 18 L HA 0.761 5.102 4.340 0.001 0.000 0.272 18 L C -0.607 176.264 176.870 0.003 0.000 1.197 18 L CA -0.817 54.033 54.840 0.017 0.000 0.836 18 L CB -0.492 41.574 42.059 0.010 0.000 1.105 18 L HN 0.173 nan 8.230 nan 0.000 0.477 19 P HA 0.297 nan 4.420 nan 0.000 0.268 19 P C -0.578 176.683 177.300 -0.065 0.000 1.205 19 P CA -0.237 62.854 63.100 -0.016 0.000 0.771 19 P CB 0.416 32.109 31.700 -0.011 0.000 0.858 20 E N 0.831 120.977 120.200 -0.090 0.000 2.331 20 E HA 0.458 4.809 4.350 0.001 0.000 0.272 20 E C 0.043 176.426 176.600 -0.361 0.000 1.036 20 E CA -0.560 55.678 56.400 -0.270 0.000 0.864 20 E CB 0.692 30.173 29.700 -0.365 0.000 1.035 20 E HN 0.349 nan 8.360 nan 0.000 0.408 21 I N 2.518 122.793 120.570 -0.492 0.000 2.441 21 I HA 0.566 4.736 4.170 0.001 0.000 0.295 21 I C -0.876 174.904 176.117 -0.562 0.000 0.994 21 I CA -0.647 60.384 61.300 -0.448 0.000 1.144 21 I CB 0.420 38.037 38.000 -0.638 0.000 1.314 21 I HN 0.435 nan 8.210 nan 0.000 0.445 22 F N 3.848 123.751 119.950 -0.079 0.000 2.518 22 F HA 0.540 5.068 4.527 0.001 0.000 0.323 22 F C -0.024 175.773 175.800 -0.005 0.000 1.129 22 F CA -0.980 56.998 58.000 -0.036 0.000 0.920 22 F CB 1.665 40.639 39.000 -0.042 0.000 1.160 22 F HN 0.547 nan 8.300 nan 0.000 0.440 23 D N 5.068 125.579 120.400 0.185 0.000 2.350 23 D HA 0.191 4.832 4.640 0.001 0.000 0.249 23 D C -2.080 174.297 176.300 0.129 0.000 1.119 23 D CA -0.955 53.126 54.000 0.135 0.000 0.886 23 D CB 1.012 41.887 40.800 0.125 0.000 1.195 23 D HN 0.171 nan 8.370 nan 0.000 0.437 24 P HA 0.107 nan 4.420 nan 0.000 0.272 24 P C -2.076 175.273 177.300 0.083 0.000 1.230 24 P CA -1.121 62.027 63.100 0.080 0.000 0.788 24 P CB 0.219 31.956 31.700 0.061 0.000 0.949 25 P HA -0.231 nan 4.420 nan 0.000 0.216 25 P C 1.417 178.770 177.300 0.089 0.000 1.150 25 P CA 1.819 64.966 63.100 0.080 0.000 0.843 25 P CB -0.067 31.672 31.700 0.066 0.000 0.787 26 E N 0.063 120.311 120.200 0.080 0.000 2.047 26 E HA -0.203 4.147 4.350 0.001 0.000 0.191 26 E C 2.060 178.716 176.600 0.094 0.000 0.987 26 E CA 1.287 57.737 56.400 0.083 0.000 0.799 26 E CB -1.228 28.511 29.700 0.064 0.000 0.752 26 E HN 0.237 nan 8.360 nan 0.000 0.449 27 E N -0.112 120.139 120.200 0.085 0.000 2.107 27 E HA -0.114 4.236 4.350 0.001 0.000 0.191 27 E C 1.954 178.616 176.600 0.102 0.000 0.982 27 E CA 0.572 57.025 56.400 0.088 0.000 0.809 27 E CB -0.033 29.713 29.700 0.076 0.000 0.756 27 E HN 0.265 nan 8.360 nan 0.000 0.459 28 L N 1.386 122.671 121.223 0.104 0.000 2.017 28 L HA -0.193 4.147 4.340 0.001 0.000 0.208 28 L C 1.941 178.883 176.870 0.121 0.000 1.073 28 L CA 1.858 56.760 54.840 0.103 0.000 0.745 28 L CB -0.184 41.935 42.059 0.101 0.000 0.894 28 L HN 0.110 nan 8.230 nan 0.000 0.432 29 E N -0.946 119.345 120.200 0.150 0.000 2.077 29 E HA -0.275 4.076 4.350 0.001 0.000 0.193 29 E C 2.397 179.187 176.600 0.318 0.000 0.989 29 E CA 1.552 58.085 56.400 0.222 0.000 0.800 29 E CB -0.173 29.674 29.700 0.244 0.000 0.746 29 E HN 0.571 nan 8.360 nan 0.000 0.452 30 R N 1.584 122.236 120.500 0.253 0.000 2.092 30 R HA -0.116 4.225 4.340 0.001 0.000 0.231 30 R C 1.889 178.321 176.300 0.219 0.000 1.119 30 R CA 1.799 58.045 56.100 0.244 0.000 0.970 30 R CB -0.869 29.517 30.300 0.142 0.000 0.864 30 R HN 0.077 nan 8.270 nan 0.000 0.440 31 K N 0.046 120.539 120.400 0.156 0.000 2.103 31 K HA -0.003 4.318 4.320 0.001 0.000 0.204 31 K C 2.140 178.802 176.600 0.103 0.000 1.052 31 K CA 1.239 57.593 56.287 0.112 0.000 0.945 31 K CB -0.040 32.507 32.500 0.079 0.000 0.722 31 K HN 0.224 nan 8.250 nan 0.000 0.443 32 V N -0.235 119.740 119.914 0.101 0.000 2.427 32 V HA -0.200 3.920 4.120 0.001 0.000 0.248 32 V C 1.686 177.817 176.094 0.062 0.000 1.051 32 V CA 1.450 63.776 62.300 0.043 0.000 1.048 32 V CB -0.499 31.320 31.823 -0.007 0.000 0.666 32 V HN 0.416 nan 8.190 nan 0.000 0.456 33 W N 0.318 121.675 121.300 0.096 0.000 2.388 33 W HA -0.139 4.522 4.660 0.001 0.000 0.294 33 W C 2.592 179.132 176.519 0.035 0.000 1.212 33 W CA 1.358 58.709 57.345 0.010 0.000 1.271 33 W CB 0.001 29.429 29.460 -0.053 0.000 1.126 33 W HN 0.193 nan 8.180 nan 0.000 0.535 34 E N 0.467 120.822 120.200 0.259 0.000 2.106 34 E HA -0.211 4.140 4.350 0.001 0.000 0.192 34 E C 1.957 178.613 176.600 0.094 0.000 0.984 34 E CA 1.180 57.677 56.400 0.162 0.000 0.806 34 E CB -0.505 29.266 29.700 0.117 0.000 0.750 34 E HN 0.147 nan 8.360 nan 0.000 0.458 35 L N 0.168 121.420 121.223 0.048 0.000 2.056 35 L HA 0.024 4.364 4.340 0.001 0.000 0.207 35 L C 2.138 178.950 176.870 -0.096 0.000 1.078 35 L CA 2.173 57.000 54.840 -0.022 0.000 0.749 35 L CB -0.966 41.074 42.059 -0.031 0.000 0.901 35 L HN 0.160 nan 8.230 nan 0.000 0.433 36 A N -0.452 122.275 122.820 -0.154 0.000 1.902 36 A HA -0.247 4.074 4.320 0.001 0.000 0.217 36 A C 2.527 179.846 177.584 -0.442 0.000 1.181 36 A CA 1.840 53.575 52.037 -0.502 0.000 0.623 36 A CB -0.636 18.018 19.000 -0.578 0.000 0.818 36 A HN 0.485 nan 8.150 nan 0.000 0.443 37 R N -0.803 119.752 120.500 0.091 0.000 2.081 37 R HA -0.058 4.283 4.340 0.001 0.000 0.235 37 R C 1.998 178.421 176.300 0.205 0.000 1.131 37 R CA 1.469 57.782 56.100 0.354 0.000 0.960 37 R CB -0.373 30.106 30.300 0.298 0.000 0.856 37 R HN 0.548 nan 8.270 nan 0.000 0.436 38 L N -0.450 120.819 121.223 0.076 0.000 2.093 38 L HA -0.146 4.195 4.340 0.001 0.000 0.208 38 L C 2.237 179.116 176.870 0.015 0.000 1.085 38 L CA 0.759 55.623 54.840 0.040 0.000 0.755 38 L CB -0.194 41.866 42.059 0.001 0.000 0.904 38 L HN 0.045 nan 8.230 nan 0.000 0.435 39 V N -1.438 118.438 119.914 -0.063 0.000 2.307 39 V HA -0.252 3.869 4.120 0.001 0.000 0.245 39 V C 2.240 178.349 176.094 0.025 0.000 1.045 39 V CA 1.540 63.789 62.300 -0.086 0.000 1.024 39 V CB -0.573 31.129 31.823 -0.203 0.000 0.651 39 V HN 0.516 nan 8.190 nan 0.000 0.449 40 W N 0.374 121.716 121.300 0.069 0.000 2.363 40 W HA -0.126 4.535 4.660 0.001 0.000 0.296 40 W C 2.471 179.021 176.519 0.051 0.000 1.212 40 W CA 1.233 58.617 57.345 0.065 0.000 1.260 40 W CB -0.791 28.715 29.460 0.077 0.000 1.131 40 W HN 0.378 nan 8.180 nan 0.000 0.530 41 Q N -0.533 119.424 119.800 0.262 0.000 2.389 41 Q HA 0.016 4.356 4.340 0.001 0.000 0.204 41 Q C 0.628 176.691 176.000 0.106 0.000 0.944 41 Q CA 0.415 56.313 55.803 0.160 0.000 0.908 41 Q CB 0.104 28.922 28.738 0.134 0.000 1.002 41 Q HN -0.095 nan 8.270 nan 0.000 0.493 42 S N -0.142 115.614 115.700 0.092 0.000 2.554 42 S HA 0.192 4.663 4.470 0.001 0.000 0.278 42 S C 0.659 175.297 174.600 0.064 0.000 1.242 42 S CA -0.580 57.655 58.200 0.059 0.000 1.051 42 S CB 1.774 64.993 63.200 0.031 0.000 0.986 42 S HN 0.098 nan 8.310 nan 0.000 0.502 43 S N 1.608 117.338 115.700 0.051 0.000 2.404 43 S HA 0.072 4.542 4.470 0.001 0.000 0.223 43 S C 0.930 175.559 174.600 0.048 0.000 1.040 43 S CA 0.179 58.409 58.200 0.050 0.000 0.957 43 S CB 0.152 63.375 63.200 0.039 0.000 0.826 43 S HN 0.608 nan 8.310 nan 0.000 0.491 44 S N 2.081 117.804 115.700 0.039 0.000 2.577 44 S HA 0.496 4.967 4.470 0.001 0.000 0.294 44 S C -0.803 173.818 174.600 0.035 0.000 1.161 44 S CA -0.541 57.684 58.200 0.041 0.000 1.143 44 S CB 0.337 63.555 63.200 0.029 0.000 0.991 44 S HN 0.057 nan 8.310 nan 0.000 0.475 45 V N 5.874 125.818 119.914 0.050 0.000 2.383 45 V HA 0.495 4.616 4.120 0.001 0.000 0.275 45 V C -0.168 175.958 176.094 0.054 0.000 1.036 45 V CA -0.551 61.759 62.300 0.018 0.000 0.889 45 V CB 1.366 33.207 31.823 0.031 0.000 0.985 45 V HN 0.630 nan 8.190 nan 0.000 0.459 46 V N 5.780 125.678 119.914 -0.026 0.000 2.448 46 V HA 0.513 4.633 4.120 0.001 0.000 0.295 46 V C -0.555 175.429 176.094 -0.184 0.000 1.025 46 V CA -0.547 61.744 62.300 -0.015 0.000 0.859 46 V CB 1.651 33.475 31.823 0.002 0.000 0.988 46 V HN 0.644 nan 8.190 nan 0.000 0.431 47 F N 3.382 123.210 119.950 -0.203 0.000 2.422 47 F HA 0.556 5.084 4.527 0.001 0.000 0.333 47 F C 0.661 176.220 175.800 -0.401 0.000 1.095 47 F CA -0.314 57.564 58.000 -0.204 0.000 1.038 47 F CB 1.218 40.121 39.000 -0.162 0.000 1.156 47 F HN 0.455 nan 8.300 nan 0.000 0.483 48 H N 1.368 120.510 119.070 0.120 0.000 2.646 48 H HA 0.317 4.874 4.556 0.001 0.000 0.328 48 H C -0.488 174.878 175.328 0.063 0.000 0.998 48 H CA -0.590 55.493 56.048 0.058 0.000 1.225 48 H CB 1.581 31.363 29.762 0.034 0.000 1.457 48 H HN 0.594 nan 8.280 nan 0.000 0.505 49 T N 0.889 115.510 114.554 0.112 0.000 2.888 49 T HA 0.715 5.066 4.350 0.001 0.000 0.284 49 T C 0.619 175.387 174.700 0.113 0.000 1.017 49 T CA -0.899 61.265 62.100 0.107 0.000 1.022 49 T CB 2.462 71.408 68.868 0.129 0.000 1.013 49 T HN 0.599 nan 8.240 nan 0.000 0.465 50 G N -0.219 108.644 108.800 0.104 0.000 3.140 50 G HA2 0.624 4.585 3.960 0.001 0.000 0.271 50 G HA3 0.624 4.585 3.960 0.001 0.000 0.271 50 G C 0.957 175.934 174.900 0.129 0.000 1.370 50 G CA -0.458 44.721 45.100 0.130 0.000 1.014 50 G HN 0.973 nan 8.290 nan 0.000 0.541 51 A N -0.785 122.147 122.820 0.187 0.000 1.986 51 A HA 0.061 4.382 4.320 0.001 0.000 0.220 51 A C 2.507 180.125 177.584 0.057 0.000 1.171 51 A CA 2.571 54.703 52.037 0.158 0.000 0.640 51 A CB -1.070 18.069 19.000 0.232 0.000 0.811 51 A HN 1.370 nan 8.150 nan 0.000 0.451 52 G N 0.578 109.408 108.800 0.049 0.000 2.479 52 G HA2 -0.126 3.834 3.960 0.001 0.000 0.220 52 G HA3 -0.126 3.834 3.960 0.001 0.000 0.220 52 G C 1.328 176.226 174.900 -0.004 0.000 1.115 52 G CA 1.090 46.200 45.100 0.016 0.000 0.757 52 G HN 0.978 nan 8.290 nan 0.000 0.560 53 I N -2.812 117.738 120.570 -0.032 0.000 3.564 53 I HA 0.322 4.492 4.170 0.001 0.000 0.294 53 I C 1.587 177.657 176.117 -0.077 0.000 1.289 53 I CA 0.641 61.870 61.300 -0.119 0.000 1.325 53 I CB 0.593 38.439 38.000 -0.257 0.000 1.039 53 I HN -0.074 nan 8.210 nan 0.000 0.474 54 S N 0.198 115.904 115.700 0.010 0.000 2.578 54 S HA 0.022 4.493 4.470 0.001 0.000 0.228 54 S C 1.833 176.419 174.600 -0.024 0.000 1.022 54 S CA 0.624 58.857 58.200 0.054 0.000 0.967 54 S CB 0.075 63.319 63.200 0.074 0.000 0.914 54 S HN 0.719 nan 8.310 nan 0.000 0.515 55 T N 0.818 115.350 114.554 -0.037 0.000 2.788 55 T HA -0.017 4.334 4.350 0.001 0.000 0.268 55 T C 1.847 176.512 174.700 -0.058 0.000 1.044 55 T CA 1.171 63.234 62.100 -0.062 0.000 1.139 55 T CB -0.456 68.393 68.868 -0.031 0.000 0.867 55 T HN 0.280 nan 8.240 nan 0.000 0.454 56 A N 0.721 123.517 122.820 -0.038 0.000 2.172 56 A HA 0.197 4.518 4.320 0.001 0.000 0.216 56 A C 2.421 179.965 177.584 -0.067 0.000 1.154 56 A CA 1.192 53.196 52.037 -0.056 0.000 0.701 56 A CB -0.623 18.347 19.000 -0.049 0.000 0.789 56 A HN 0.505 nan 8.150 nan 0.000 0.465 57 S N -2.263 113.396 115.700 -0.069 0.000 2.535 57 S HA 0.383 4.854 4.470 0.001 0.000 0.214 57 S C 1.353 175.898 174.600 -0.091 0.000 0.980 57 S CA 0.798 58.945 58.200 -0.089 0.000 0.907 57 S CB 0.339 63.474 63.200 -0.109 0.000 0.790 57 S HN 1.445 nan 8.310 nan 0.000 0.510 58 G N 1.292 110.032 108.800 -0.100 0.000 2.184 58 G HA2 -0.176 3.785 3.960 0.001 0.000 0.206 58 G HA3 -0.176 3.785 3.960 0.001 0.000 0.206 58 G C 0.009 174.798 174.900 -0.185 0.000 0.995 58 G CA -0.428 44.603 45.100 -0.114 0.000 0.651 58 G HN 0.450 nan 8.290 nan 0.000 0.511 59 I N 3.750 124.199 120.570 -0.201 0.000 2.312 59 I HA 0.324 4.494 4.170 0.001 0.000 0.291 59 I C -1.572 174.306 176.117 -0.397 0.000 1.031 59 I CA -2.247 58.863 61.300 -0.318 0.000 1.293 59 I CB 1.346 39.265 38.000 -0.136 0.000 1.403 59 I HN -0.067 nan 8.210 nan 0.000 0.484 60 P HA 0.108 nan 4.420 nan 0.000 0.274 60 P C -1.028 175.985 177.300 -0.480 0.000 1.237 60 P CA -0.348 62.453 63.100 -0.499 0.000 0.793 60 P CB 0.782 32.128 31.700 -0.589 0.000 0.977 61 D N 0.527 120.726 120.400 -0.334 0.000 2.425 61 D HA 0.106 4.746 4.640 0.001 0.000 0.274 61 D C 0.602 176.603 176.300 -0.499 0.000 1.242 61 D CA 0.064 53.882 54.000 -0.304 0.000 1.060 61 D CB -0.268 40.491 40.800 -0.069 0.000 1.112 61 D HN 0.249 nan 8.370 nan 0.000 0.561 62 F N -2.232 117.642 119.950 -0.126 0.000 2.453 62 F HA 0.302 4.830 4.527 0.002 0.000 0.284 62 F C 2.778 178.546 175.800 -0.054 0.000 1.065 62 F CA 0.796 58.637 58.000 -0.265 0.000 1.411 62 F CB -0.060 38.791 39.000 -0.248 0.000 1.131 62 F HN 0.378 nan 8.300 nan 0.000 0.582 63 R N 1.156 121.805 120.500 0.248 0.000 2.508 63 R HA 0.512 4.853 4.340 0.001 0.000 0.300 63 R C 0.896 177.272 176.300 0.126 0.000 0.970 63 R CA 0.360 56.596 56.100 0.226 0.000 1.102 63 R CB -1.256 29.192 30.300 0.248 0.000 1.246 63 R HN 0.220 nan 8.270 nan 0.000 0.539 64 G N 0.766 109.614 108.800 0.079 0.000 2.651 64 G HA2 0.355 4.316 3.960 0.001 0.000 0.260 64 G HA3 0.355 4.316 3.960 0.001 0.000 0.260 64 G C -1.241 173.700 174.900 0.068 0.000 1.216 64 G CA -0.397 44.731 45.100 0.046 0.000 0.913 64 G HN 0.117 nan 8.290 nan 0.000 0.535 65 P HA -0.158 nan 4.420 nan 0.000 0.217 65 P C 0.635 178.107 177.300 0.287 0.000 1.151 65 P CA 1.563 64.740 63.100 0.127 0.000 0.849 65 P CB 0.029 31.764 31.700 0.059 0.000 0.787 66 H N -1.362 117.699 119.070 -0.014 0.000 2.475 66 H HA 0.323 4.880 4.556 0.001 0.000 0.276 66 H C 1.091 176.366 175.328 -0.089 0.000 1.126 66 H CA -0.787 55.236 56.048 -0.041 0.000 1.023 66 H CB 0.376 30.109 29.762 -0.049 0.000 1.669 66 H HN 0.096 nan 8.280 nan 0.000 0.573 67 G N 0.303 109.122 108.800 0.031 0.000 2.636 67 G HA2 0.085 4.045 3.960 0.001 0.000 0.246 67 G HA3 0.085 4.045 3.960 0.001 0.000 0.246 67 G C 1.241 176.070 174.900 -0.119 0.000 1.216 67 G CA -0.410 44.643 45.100 -0.077 0.000 0.854 67 G HN 0.115 nan 8.290 nan 0.000 0.572 68 V N 0.185 119.920 119.914 -0.299 0.000 2.233 68 V HA -0.231 3.889 4.120 0.001 0.000 0.247 68 V C 2.372 178.431 176.094 -0.059 0.000 1.050 68 V CA 2.213 64.321 62.300 -0.321 0.000 1.010 68 V CB -0.960 30.473 31.823 -0.651 0.000 0.637 68 V HN 0.847 nan 8.190 nan 0.000 0.444 69 W N -0.063 121.342 121.300 0.175 0.000 2.388 69 W HA -0.116 4.545 4.660 0.001 0.000 0.294 69 W C 2.593 179.163 176.519 0.084 0.000 1.212 69 W CA 0.825 58.257 57.345 0.146 0.000 1.271 69 W CB -0.964 28.597 29.460 0.169 0.000 1.126 69 W HN 0.130 nan 8.180 nan 0.000 0.535 70 T N 0.952 115.660 114.554 0.256 0.000 2.708 70 T HA -0.214 4.137 4.350 0.001 0.000 0.266 70 T C 1.866 176.626 174.700 0.099 0.000 1.037 70 T CA 1.409 63.602 62.100 0.155 0.000 1.146 70 T CB -0.327 68.614 68.868 0.122 0.000 0.865 70 T HN -0.070 nan 8.240 nan 0.000 0.435 71 M N 1.211 120.848 119.600 0.062 0.000 2.175 71 M HA 0.034 4.515 4.480 0.001 0.000 0.264 71 M C 2.183 178.515 176.300 0.053 0.000 1.063 71 M CA 1.147 56.456 55.300 0.016 0.000 1.119 71 M CB -1.151 31.428 32.600 -0.035 0.000 1.377 71 M HN 0.355 nan 8.290 nan 0.000 0.415 72 E N 0.205 120.474 120.200 0.115 0.000 2.077 72 E HA -0.203 4.148 4.350 0.001 0.000 0.193 72 E C 1.914 178.577 176.600 0.105 0.000 0.989 72 E CA 1.114 57.597 56.400 0.140 0.000 0.800 72 E CB -0.027 29.823 29.700 0.251 0.000 0.746 72 E HN 0.579 nan 8.360 nan 0.000 0.452 73 E N 0.142 120.406 120.200 0.107 0.000 2.153 73 E HA -0.153 4.197 4.350 0.001 0.000 0.194 73 E C 1.807 178.434 176.600 0.046 0.000 0.988 73 E CA 0.675 57.117 56.400 0.071 0.000 0.811 73 E CB 0.044 29.789 29.700 0.076 0.000 0.746 73 E HN 0.084 nan 8.360 nan 0.000 0.466 74 R N -0.661 119.864 120.500 0.040 0.000 2.310 74 R HA 0.076 4.417 4.340 0.001 0.000 0.202 74 R C 0.929 177.237 176.300 0.014 0.000 0.933 74 R CA 0.472 56.583 56.100 0.019 0.000 1.054 74 R CB 0.564 30.866 30.300 0.004 0.000 0.985 74 R HN 0.189 nan 8.270 nan 0.000 0.489 75 G N -0.195 108.620 108.800 0.025 0.000 2.176 75 G HA2 -0.268 3.693 3.960 0.001 0.000 0.252 75 G HA3 -0.268 3.693 3.960 0.001 0.000 0.252 75 G C -0.102 174.807 174.900 0.016 0.000 1.024 75 G CA 0.409 45.523 45.100 0.023 0.000 0.755 75 G HN 0.364 nan 8.290 nan 0.000 0.507 76 L N -1.859 119.372 121.223 0.012 0.000 2.279 76 L HA 1.065 5.406 4.340 0.001 0.000 0.262 76 L C 0.603 177.480 176.870 0.011 0.000 1.019 76 L CA -0.548 54.291 54.840 -0.003 0.000 0.823 76 L CB 1.280 43.315 42.059 -0.039 0.000 1.358 76 L HN 1.885 nan 8.230 nan 0.000 0.432 77 A N 1.043 123.866 122.820 0.006 0.000 2.312 77 A HA 0.871 5.192 4.320 0.001 0.000 0.328 77 A C -2.308 175.275 177.584 -0.002 0.000 1.158 77 A CA -1.476 50.576 52.037 0.024 0.000 0.821 77 A CB 0.085 19.109 19.000 0.039 0.000 1.170 77 A HN 0.837 nan 8.150 nan 0.000 0.490 78 P HA 0.296 nan 4.420 nan 0.000 0.271 78 P C -0.935 176.333 177.300 -0.053 0.000 1.218 78 P CA -0.291 62.759 63.100 -0.083 0.000 0.780 78 P CB 0.741 32.346 31.700 -0.157 0.000 0.901 79 K N 2.191 122.510 120.400 -0.136 0.000 2.213 79 K HA 0.450 4.771 4.320 0.001 0.000 0.270 79 K C -1.548 174.926 176.600 -0.211 0.000 1.002 79 K CA -0.421 55.821 56.287 -0.074 0.000 0.868 79 K CB 0.023 32.497 32.500 -0.043 0.000 1.093 79 K HN 0.195 nan 8.250 nan 0.000 0.454 80 F N 2.999 122.883 119.950 -0.111 0.000 2.411 80 F HA 0.272 4.800 4.527 0.001 0.000 0.352 80 F C 0.650 176.377 175.800 -0.121 0.000 1.123 80 F CA -0.383 57.523 58.000 -0.156 0.000 1.044 80 F CB 1.756 40.629 39.000 -0.212 0.000 1.135 80 F HN 0.611 nan 8.300 nan 0.000 0.461 81 D N 1.555 121.960 120.400 0.008 0.000 2.342 81 D HA 0.058 4.699 4.640 0.001 0.000 0.221 81 D C 0.528 176.823 176.300 -0.008 0.000 1.101 81 D CA 0.545 54.540 54.000 -0.009 0.000 0.837 81 D CB 0.791 41.569 40.800 -0.038 0.000 0.938 81 D HN 0.483 nan 8.370 nan 0.000 0.508 82 T N -0.532 114.024 114.554 0.004 0.000 2.786 82 T HA 0.251 4.601 4.350 0.001 0.000 0.316 82 T C -1.012 173.646 174.700 -0.071 0.000 1.503 82 T CA -0.573 61.512 62.100 -0.025 0.000 1.019 82 T CB 1.583 70.426 68.868 -0.041 0.000 1.415 82 T HN -0.005 nan 8.240 nan 0.000 0.496 83 T N 0.580 115.088 114.554 -0.077 0.000 2.902 83 T HA 0.531 4.882 4.350 0.001 0.000 0.280 83 T C 1.059 175.710 174.700 -0.082 0.000 0.992 83 T CA -0.569 61.459 62.100 -0.121 0.000 1.015 83 T CB 0.564 69.420 68.868 -0.020 0.000 1.044 83 T HN 0.431 nan 8.240 nan 0.000 0.520 84 F N 0.466 120.436 119.950 0.034 0.000 2.216 84 F HA 0.053 4.581 4.527 0.002 0.000 0.300 84 F C 2.449 178.454 175.800 0.342 0.000 1.085 84 F CA 1.098 59.190 58.000 0.154 0.000 1.326 84 F CB -0.627 38.413 39.000 0.067 0.000 1.027 84 F HN 0.614 nan 8.300 nan 0.000 0.497 85 E N -0.321 120.146 120.200 0.445 0.000 2.107 85 E HA -0.124 4.226 4.350 0.001 0.000 0.191 85 E C 2.205 178.944 176.600 0.230 0.000 0.982 85 E CA 1.419 58.063 56.400 0.407 0.000 0.809 85 E CB -0.277 29.599 29.700 0.293 0.000 0.756 85 E HN 0.304 nan 8.360 nan 0.000 0.459 86 S N -0.025 115.765 115.700 0.150 0.000 2.558 86 S HA 0.307 4.778 4.470 0.001 0.000 0.217 86 S C 0.980 175.622 174.600 0.070 0.000 0.975 86 S CA -0.138 58.125 58.200 0.104 0.000 0.912 86 S CB 0.169 63.408 63.200 0.064 0.000 0.776 86 S HN 0.190 nan 8.310 nan 0.000 0.526 87 A N 2.709 125.557 122.820 0.046 0.000 2.488 87 A HA 0.500 4.821 4.320 0.001 0.000 0.249 87 A C 0.524 178.011 177.584 -0.162 0.000 1.083 87 A CA -0.714 51.294 52.037 -0.047 0.000 0.768 87 A CB 0.018 18.995 19.000 -0.038 0.000 1.017 87 A HN 0.750 nan 8.150 nan 0.000 0.496 88 R N 2.470 122.810 120.500 -0.267 0.000 2.460 88 R HA 0.622 4.962 4.340 0.001 0.000 0.303 88 R C -3.107 172.776 176.300 -0.694 0.000 0.968 88 R CA -1.862 53.874 56.100 -0.607 0.000 0.889 88 R CB 0.622 30.713 30.300 -0.348 0.000 1.123 88 R HN 0.320 nan 8.270 nan 0.000 0.455 89 P HA -0.041 nan 4.420 nan 0.000 0.265 89 P C -0.106 176.947 177.300 -0.412 0.000 1.193 89 P CA 0.112 62.697 63.100 -0.858 0.000 0.765 89 P CB 0.758 31.887 31.700 -0.950 0.000 0.823 90 T N -0.410 114.110 114.554 -0.057 0.000 2.698 90 T HA -0.007 4.344 4.350 0.001 0.000 0.295 90 T C 1.323 176.014 174.700 -0.014 0.000 1.007 90 T CA -0.181 61.924 62.100 0.009 0.000 0.980 90 T CB 0.043 68.958 68.868 0.078 0.000 1.036 90 T HN 0.213 nan 8.240 nan 0.000 0.526 91 Q N -0.129 119.652 119.800 -0.031 0.000 2.170 91 Q HA -0.054 4.287 4.340 0.001 0.000 0.203 91 Q C 2.894 178.866 176.000 -0.048 0.000 0.976 91 Q CA 1.980 57.762 55.803 -0.036 0.000 0.858 91 Q CB -1.425 27.288 28.738 -0.040 0.000 0.907 91 Q HN 0.906 nan 8.270 nan 0.000 0.433 92 T N -0.219 114.291 114.554 -0.074 0.000 2.737 92 T HA -0.145 4.205 4.350 0.001 0.000 0.265 92 T C 1.538 176.145 174.700 -0.155 0.000 1.038 92 T CA 1.664 63.682 62.100 -0.136 0.000 1.144 92 T CB -0.396 68.367 68.868 -0.175 0.000 0.866 92 T HN 0.640 nan 8.240 nan 0.000 0.434 93 H N 0.480 119.475 119.070 -0.125 0.000 2.319 93 H HA -0.034 4.523 4.556 0.001 0.000 0.297 93 H C 2.270 177.559 175.328 -0.064 0.000 1.097 93 H CA 1.529 57.503 56.048 -0.124 0.000 1.285 93 H CB -0.079 29.547 29.762 -0.227 0.000 1.368 93 H HN 0.144 nan 8.280 nan 0.000 0.495 94 M N -0.199 119.435 119.600 0.057 0.000 2.319 94 M HA 0.037 4.518 4.480 0.001 0.000 0.265 94 M C 2.514 178.825 176.300 0.019 0.000 1.068 94 M CA 0.932 56.261 55.300 0.047 0.000 1.118 94 M CB -0.902 31.719 32.600 0.035 0.000 1.395 94 M HN 0.360 nan 8.290 nan 0.000 0.435 95 A N 0.398 123.199 122.820 -0.033 0.000 1.898 95 A HA -0.066 4.255 4.320 0.001 0.000 0.216 95 A C 2.290 179.813 177.584 -0.101 0.000 1.181 95 A CA 1.080 53.074 52.037 -0.071 0.000 0.620 95 A CB -0.812 18.123 19.000 -0.107 0.000 0.819 95 A HN 0.456 nan 8.150 nan 0.000 0.442 96 L N -0.541 120.600 121.223 -0.137 0.000 2.131 96 L HA -0.145 4.196 4.340 0.001 0.000 0.210 96 L C 2.463 179.407 176.870 0.123 0.000 1.092 96 L CA 0.768 55.506 54.840 -0.169 0.000 0.759 96 L CB -0.539 41.347 42.059 -0.288 0.000 0.903 96 L HN 0.230 nan 8.230 nan 0.000 0.435 97 V N -0.419 119.601 119.914 0.175 0.000 2.261 97 V HA -0.319 3.802 4.120 0.001 0.000 0.246 97 V C 2.491 178.608 176.094 0.038 0.000 1.047 97 V CA 1.972 64.380 62.300 0.180 0.000 1.015 97 V CB -0.416 31.502 31.823 0.159 0.000 0.642 97 V HN 0.430 nan 8.190 nan 0.000 0.446 98 Q N -0.146 119.666 119.800 0.021 0.000 2.084 98 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 98 Q C 2.028 178.023 176.000 -0.007 0.000 0.978 98 Q CA 1.801 57.604 55.803 -0.000 0.000 0.844 98 Q CB -0.438 28.300 28.738 -0.001 0.000 0.898 98 Q HN 0.618 nan 8.270 nan 0.000 0.426 99 L N 0.436 121.650 121.223 -0.016 0.000 2.042 99 L HA -0.184 4.156 4.340 0.001 0.000 0.210 99 L C 2.612 179.492 176.870 0.017 0.000 1.076 99 L CA 1.549 56.387 54.840 -0.005 0.000 0.749 99 L CB -0.556 41.473 42.059 -0.051 0.000 0.893 99 L HN 0.353 nan 8.230 nan 0.000 0.432 100 E N 0.725 120.926 120.200 0.003 0.000 2.047 100 E HA -0.203 4.147 4.350 0.001 0.000 0.191 100 E C 2.295 178.844 176.600 -0.085 0.000 0.987 100 E CA 1.225 57.587 56.400 -0.063 0.000 0.799 100 E CB 0.026 29.556 29.700 -0.283 0.000 0.752 100 E HN 0.388 nan 8.360 nan 0.000 0.449 101 R N 0.189 120.640 120.500 -0.082 0.000 2.105 101 R HA -0.127 4.214 4.340 0.001 0.000 0.239 101 R C 2.336 178.621 176.300 -0.025 0.000 1.135 101 R CA 1.656 57.719 56.100 -0.061 0.000 0.967 101 R CB -0.316 29.957 30.300 -0.045 0.000 0.861 101 R HN 0.221 nan 8.270 nan 0.000 0.442 102 V N -3.219 116.693 119.914 -0.003 0.000 3.649 102 V HA 0.372 4.492 4.120 0.001 0.000 0.275 102 V C 1.035 177.148 176.094 0.032 0.000 1.281 102 V CA 0.613 62.925 62.300 0.020 0.000 1.143 102 V CB 0.115 31.960 31.823 0.036 0.000 0.892 102 V HN 0.440 nan 8.190 nan 0.000 0.441 103 G N 0.898 109.712 108.800 0.023 0.000 2.148 103 G HA2 -0.273 3.688 3.960 0.001 0.000 0.254 103 G HA3 -0.273 3.688 3.960 0.001 0.000 0.254 103 G C 0.444 175.382 174.900 0.064 0.000 0.981 103 G CA 0.596 45.718 45.100 0.037 0.000 0.670 103 G HN 0.558 nan 8.290 nan 0.000 0.528 104 L N -0.724 120.543 121.223 0.074 0.000 2.591 104 L HA 0.470 4.811 4.340 0.001 0.000 0.228 104 L C 1.049 178.003 176.870 0.140 0.000 1.133 104 L CA 0.281 55.180 54.840 0.098 0.000 0.880 104 L CB 0.364 42.475 42.059 0.087 0.000 1.033 104 L HN 0.323 nan 8.230 nan 0.000 0.450 105 L N -0.523 120.784 121.223 0.140 0.000 2.372 105 L HA 0.299 4.640 4.340 0.001 0.000 0.273 105 L C 0.792 177.762 176.870 0.166 0.000 0.989 105 L CA -0.461 54.503 54.840 0.207 0.000 0.841 105 L CB 1.684 43.861 42.059 0.197 0.000 1.225 105 L HN -0.130 nan 8.230 nan 0.000 0.414 106 R N 3.664 124.272 120.500 0.180 0.000 2.093 106 R HA 0.220 4.561 4.340 0.001 0.000 0.224 106 R C -0.708 175.766 176.300 0.290 0.000 1.101 106 R CA 1.344 57.550 56.100 0.178 0.000 0.979 106 R CB 0.170 30.553 30.300 0.139 0.000 0.877 106 R HN 0.485 nan 8.270 nan 0.000 0.441 107 F N -1.620 118.386 119.950 0.094 0.000 2.703 107 F HA 0.391 4.919 4.527 0.001 0.000 0.308 107 F C -2.050 173.776 175.800 0.043 0.000 1.126 107 F CA -1.372 56.676 58.000 0.080 0.000 0.959 107 F CB 1.259 40.269 39.000 0.017 0.000 1.297 107 F HN -0.186 nan 8.300 nan 0.000 0.441 108 L N 5.238 126.187 121.223 -0.457 0.000 2.343 108 L HA 0.775 5.116 4.340 0.001 0.000 0.278 108 L C -1.721 174.875 176.870 -0.456 0.000 0.996 108 L CA -0.629 53.933 54.840 -0.463 0.000 0.831 108 L CB 1.563 43.105 42.059 -0.862 0.000 1.232 108 L HN 0.342 nan 8.230 nan 0.000 0.413 109 V N 4.030 123.802 119.914 -0.237 0.000 2.370 109 V HA 0.655 4.776 4.120 0.001 0.000 0.283 109 V C 0.100 176.134 176.094 -0.100 0.000 1.023 109 V CA -0.307 61.947 62.300 -0.077 0.000 0.857 109 V CB 1.203 33.054 31.823 0.048 0.000 0.985 109 V HN 0.840 nan 8.190 nan 0.000 0.443 110 S N 2.887 118.529 115.700 -0.098 0.000 2.526 110 S HA 0.447 4.918 4.470 0.001 0.000 0.293 110 S C 0.329 174.882 174.600 -0.078 0.000 1.092 110 S CA -0.548 57.625 58.200 -0.045 0.000 0.980 110 S CB 2.139 65.345 63.200 0.010 0.000 1.048 110 S HN 0.786 nan 8.310 nan 0.000 0.483 111 Q N 1.470 121.229 119.800 -0.068 0.000 2.356 111 Q HA 0.207 4.548 4.340 0.001 0.000 0.205 111 Q C -0.357 175.681 176.000 0.063 0.000 0.901 111 Q CA -0.026 55.642 55.803 -0.226 0.000 0.938 111 Q CB 0.198 28.893 28.738 -0.071 0.000 1.081 111 Q HN 0.516 nan 8.270 nan 0.000 0.517 112 N N 0.893 119.672 118.700 0.131 0.000 2.513 112 N HA -0.018 4.723 4.740 0.001 0.000 0.268 112 N C 0.733 176.346 175.510 0.171 0.000 1.180 112 N CA 0.109 53.277 53.050 0.196 0.000 0.948 112 N CB 1.668 40.262 38.487 0.178 0.000 1.083 112 N HN 0.003 nan 8.380 nan 0.000 0.455 113 V N -1.118 118.907 119.914 0.184 0.000 3.644 113 V HA 0.031 4.151 4.120 0.001 0.000 0.267 113 V C 1.150 177.285 176.094 0.069 0.000 1.277 113 V CA 0.435 62.798 62.300 0.105 0.000 1.096 113 V CB -0.355 31.503 31.823 0.060 0.000 0.828 113 V HN 0.514 nan 8.190 nan 0.000 0.446 114 D N 2.162 122.661 120.400 0.165 0.000 2.311 114 D HA 0.013 4.654 4.640 0.001 0.000 0.212 114 D C 1.796 178.293 176.300 0.329 0.000 0.972 114 D CA 1.213 55.389 54.000 0.292 0.000 0.887 114 D CB -0.758 40.264 40.800 0.371 0.000 0.915 114 D HN 0.958 nan 8.370 nan 0.000 0.497 115 G N -0.199 108.731 108.800 0.216 0.000 2.179 115 G HA2 -0.322 3.639 3.960 0.001 0.000 0.257 115 G HA3 -0.322 3.639 3.960 0.001 0.000 0.257 115 G C 0.830 175.697 174.900 -0.055 0.000 1.010 115 G CA 0.551 45.743 45.100 0.154 0.000 0.736 115 G HN 0.444 nan 8.290 nan 0.000 0.513 116 L N -0.872 120.279 121.223 -0.120 0.000 2.240 116 L HA 0.051 4.392 4.340 0.001 0.000 0.211 116 L C 2.633 179.310 176.870 -0.322 0.000 1.106 116 L CA 0.893 55.508 54.840 -0.375 0.000 0.793 116 L CB -0.395 41.221 42.059 -0.739 0.000 0.927 116 L HN 0.313 nan 8.230 nan 0.000 0.446 117 H N -0.586 118.452 119.070 -0.054 0.000 2.326 117 H HA -0.109 4.448 4.556 0.001 0.000 0.301 117 H C 2.374 177.719 175.328 0.029 0.000 1.081 117 H CA 1.546 57.586 56.048 -0.013 0.000 1.334 117 H CB -0.114 29.583 29.762 -0.107 0.000 1.385 117 H HN 0.106 nan 8.280 nan 0.000 0.504 118 V N 1.000 120.993 119.914 0.132 0.000 2.295 118 V HA -0.237 3.884 4.120 0.001 0.000 0.246 118 V C 2.532 178.666 176.094 0.066 0.000 1.049 118 V CA 1.762 64.119 62.300 0.096 0.000 1.024 118 V CB -0.390 31.465 31.823 0.053 0.000 0.648 118 V HN 0.286 nan 8.190 nan 0.000 0.447 119 R N 0.866 121.363 120.500 -0.005 0.000 2.152 119 R HA -0.121 4.220 4.340 0.001 0.000 0.232 119 R C 2.458 178.928 176.300 0.285 0.000 1.117 119 R CA 1.480 57.612 56.100 0.054 0.000 0.981 119 R CB -0.450 29.808 30.300 -0.070 0.000 0.870 119 R HN 0.704 nan 8.270 nan 0.000 0.451 120 S N -0.927 114.860 115.700 0.145 0.000 2.515 120 S HA 0.025 4.496 4.470 0.001 0.000 0.231 120 S C 1.441 176.219 174.600 0.298 0.000 0.987 120 S CA 0.689 59.010 58.200 0.201 0.000 0.936 120 S CB 0.346 63.560 63.200 0.023 0.000 0.766 120 S HN 0.506 nan 8.310 nan 0.000 0.528 121 G N 0.152 109.084 108.800 0.220 0.000 2.144 121 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 121 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 121 G C -0.176 174.792 174.900 0.114 0.000 0.988 121 G CA -0.158 45.026 45.100 0.140 0.000 0.659 121 G HN 0.560 nan 8.290 nan 0.000 0.522 122 F N 3.626 123.596 119.950 0.033 0.000 2.538 122 F HA 0.476 5.004 4.527 0.001 0.000 0.371 122 F C -1.175 174.603 175.800 -0.036 0.000 1.087 122 F CA -1.659 56.335 58.000 -0.010 0.000 1.250 122 F CB 0.756 39.748 39.000 -0.014 0.000 1.110 122 F HN 0.008 nan 8.300 nan 0.000 0.570 123 P HA 0.037 nan 4.420 nan 0.000 0.267 123 P C -0.141 177.138 177.300 -0.035 0.000 1.209 123 P CA 0.141 63.112 63.100 -0.214 0.000 0.763 123 P CB 0.654 32.165 31.700 -0.315 0.000 0.816 124 R N 2.385 122.896 120.500 0.018 0.000 2.193 124 R HA -0.115 4.226 4.340 0.001 0.000 0.229 124 R C 1.450 177.766 176.300 0.027 0.000 1.110 124 R CA 1.569 57.695 56.100 0.044 0.000 0.988 124 R CB -0.307 30.013 30.300 0.034 0.000 0.871 124 R HN 0.595 nan 8.270 nan 0.000 0.458 125 D N 0.310 120.717 120.400 0.012 0.000 2.347 125 D HA -0.119 4.522 4.640 0.001 0.000 0.215 125 D C 0.863 177.218 176.300 0.092 0.000 0.976 125 D CA 0.866 54.897 54.000 0.052 0.000 0.884 125 D CB 0.044 40.864 40.800 0.034 0.000 0.915 125 D HN 0.101 nan 8.370 nan 0.000 0.526 126 K N -0.495 119.886 120.400 -0.031 0.000 2.455 126 K HA 0.248 4.569 4.320 0.001 0.000 0.206 126 K C -0.468 175.718 176.600 -0.690 0.000 1.027 126 K CA -0.437 55.742 56.287 -0.179 0.000 1.113 126 K CB 0.866 33.307 32.500 -0.098 0.000 0.850 126 K HN 0.051 nan 8.250 nan 0.000 0.503 127 L N 0.116 121.046 121.223 -0.488 0.000 2.408 127 L HA 0.588 4.929 4.340 0.001 0.000 0.268 127 L C -1.694 175.030 176.870 -0.244 0.000 0.986 127 L CA -0.600 53.952 54.840 -0.481 0.000 0.820 127 L CB 1.894 43.873 42.059 -0.134 0.000 1.303 127 L HN -0.025 nan 8.230 nan 0.000 0.411 128 A N 3.994 126.719 122.820 -0.159 0.000 2.291 128 A HA 0.628 4.949 4.320 0.001 0.000 0.311 128 A C -0.659 176.927 177.584 0.003 0.000 1.224 128 A CA -0.480 51.609 52.037 0.087 0.000 0.821 128 A CB 0.389 19.573 19.000 0.308 0.000 1.172 128 A HN 0.733 nan 8.150 nan 0.000 0.494 129 E N 3.811 124.020 120.200 0.016 0.000 2.136 129 E HA 0.203 4.554 4.350 0.001 0.000 0.246 129 E C 0.387 176.990 176.600 0.004 0.000 1.017 129 E CA -0.271 56.134 56.400 0.008 0.000 0.883 129 E CB 0.617 30.340 29.700 0.039 0.000 1.199 129 E HN 0.738 nan 8.360 nan 0.000 0.447 130 L N 0.583 121.770 121.223 -0.060 0.000 2.079 130 L HA -0.198 4.143 4.340 0.001 0.000 0.210 130 L C 1.506 178.391 176.870 0.026 0.000 1.081 130 L CA 1.460 56.255 54.840 -0.074 0.000 0.752 130 L CB -0.411 41.523 42.059 -0.208 0.000 0.896 130 L HN 0.572 nan 8.230 nan 0.000 0.433 131 H N -1.183 117.896 119.070 0.015 0.000 2.652 131 H HA 0.347 4.903 4.556 0.001 0.000 0.274 131 H C 1.043 176.359 175.328 -0.020 0.000 1.021 131 H CA -0.067 55.967 56.048 -0.022 0.000 1.187 131 H CB 0.591 30.327 29.762 -0.044 0.000 1.505 131 H HN 0.381 nan 8.280 nan 0.000 0.530 132 G N 1.251 110.111 108.800 0.099 0.000 2.610 132 G HA2 -0.232 3.729 3.960 0.001 0.000 0.304 132 G HA3 -0.232 3.729 3.960 0.001 0.000 0.304 132 G C -1.331 173.609 174.900 0.067 0.000 1.309 132 G CA -0.590 44.549 45.100 0.064 0.000 0.906 132 G HN 0.353 nan 8.290 nan 0.000 0.521 133 N N 0.086 118.820 118.700 0.057 0.000 2.478 133 N HA 0.356 5.097 4.740 0.001 0.000 0.291 133 N C 1.413 176.947 175.510 0.039 0.000 1.090 133 N CA -0.226 52.874 53.050 0.082 0.000 0.911 133 N CB 1.362 39.922 38.487 0.121 0.000 1.546 133 N HN 0.907 nan 8.380 nan 0.000 0.500 134 M N 1.238 120.810 119.600 -0.045 0.000 2.630 134 M HA 0.130 4.611 4.480 0.001 0.000 0.254 134 M C -0.229 175.913 176.300 -0.264 0.000 1.092 134 M CA 1.068 56.232 55.300 -0.226 0.000 1.087 134 M CB -0.420 31.895 32.600 -0.475 0.000 1.453 134 M HN 0.251 nan 8.290 nan 0.000 0.509 135 F N 0.834 120.756 119.950 -0.047 0.000 2.746 135 F HA 0.274 4.802 4.527 0.001 0.000 0.297 135 F C 0.604 176.417 175.800 0.022 0.000 1.113 135 F CA -0.190 57.807 58.000 -0.006 0.000 1.367 135 F CB 0.468 39.478 39.000 0.017 0.000 1.111 135 F HN -0.156 nan 8.300 nan 0.000 0.590 136 V N 2.210 122.229 119.914 0.176 0.000 2.370 136 V HA 0.220 4.340 4.120 0.001 0.000 0.279 136 V C -0.194 175.959 176.094 0.099 0.000 1.029 136 V CA -0.859 61.524 62.300 0.139 0.000 0.870 136 V CB 1.021 32.916 31.823 0.119 0.000 0.984 136 V HN 0.183 nan 8.190 nan 0.000 0.451 137 E N 3.663 123.938 120.200 0.125 0.000 2.195 137 E HA 0.702 5.053 4.350 0.001 0.000 0.271 137 E C -0.859 175.839 176.600 0.164 0.000 0.923 137 E CA -0.850 55.610 56.400 0.101 0.000 0.790 137 E CB 2.696 32.426 29.700 0.051 0.000 1.155 137 E HN 0.638 nan 8.360 nan 0.000 0.402 138 E N 1.919 122.190 120.200 0.118 0.000 2.212 138 E HA 0.262 4.613 4.350 0.001 0.000 0.268 138 E C -1.251 175.417 176.600 0.115 0.000 0.902 138 E CA -1.008 55.471 56.400 0.132 0.000 0.779 138 E CB 1.832 31.581 29.700 0.082 0.000 1.172 138 E HN 0.689 nan 8.360 nan 0.000 0.409 139 C N 3.815 123.203 119.300 0.147 0.000 2.585 139 C HA 0.465 4.926 4.460 0.001 0.000 0.406 139 C C 1.592 176.623 174.990 0.067 0.000 1.312 139 C CA 0.153 59.235 59.018 0.107 0.000 1.924 139 C CB -0.563 27.267 27.740 0.151 0.000 2.578 139 C HN 0.868 nan 8.230 nan 0.000 0.580 140 A N 4.120 126.966 122.820 0.044 0.000 2.066 140 A HA 0.128 4.448 4.320 0.001 0.000 0.218 140 A C 2.087 179.689 177.584 0.031 0.000 1.157 140 A CA 2.002 54.058 52.037 0.032 0.000 0.670 140 A CB -0.420 18.593 19.000 0.022 0.000 0.804 140 A HN 1.114 nan 8.150 nan 0.000 0.453 141 K N -0.826 119.595 120.400 0.035 0.000 2.121 141 K HA 0.014 4.335 4.320 0.001 0.000 0.203 141 K C 1.993 178.614 176.600 0.034 0.000 1.041 141 K CA 1.358 57.664 56.287 0.031 0.000 0.969 141 K CB -1.494 31.023 32.500 0.029 0.000 0.799 141 K HN 1.078 nan 8.250 nan 0.000 0.456 142 C N -1.158 118.169 119.300 0.045 0.000 2.906 142 C HA 0.376 4.837 4.460 0.001 0.000 0.274 142 C C 1.142 176.155 174.990 0.039 0.000 1.257 142 C CA 0.507 59.549 59.018 0.040 0.000 1.695 142 C CB -0.357 27.409 27.740 0.044 0.000 1.958 142 C HN 0.509 nan 8.230 nan 0.000 0.619 143 K N -0.510 119.919 120.400 0.049 0.000 3.407 143 K HA -0.171 4.150 4.320 0.001 0.000 0.312 143 K C 0.172 176.797 176.600 0.042 0.000 1.302 143 K CA 1.561 57.875 56.287 0.046 0.000 0.931 143 K CB -3.226 29.293 32.500 0.032 0.000 1.257 143 K HN 0.871 nan 8.250 nan 0.000 0.454 144 T N 2.375 116.957 114.554 0.047 0.000 2.853 144 T HA 0.199 4.550 4.350 0.001 0.000 0.298 144 T C 0.514 175.207 174.700 -0.012 0.000 0.978 144 T CA -0.010 62.078 62.100 -0.020 0.000 1.152 144 T CB 0.604 69.441 68.868 -0.052 0.000 0.914 144 T HN 0.340 nan 8.240 nan 0.000 0.539 145 Q N 1.861 121.606 119.800 -0.093 0.000 2.235 145 Q HA 0.376 4.717 4.340 0.001 0.000 0.250 145 Q C -1.203 174.684 176.000 -0.187 0.000 0.909 145 Q CA -0.538 55.252 55.803 -0.022 0.000 0.910 145 Q CB 1.208 29.952 28.738 0.009 0.000 1.223 145 Q HN 0.634 nan 8.270 nan 0.000 0.432 146 Y N 0.296 120.617 120.300 0.034 0.000 2.326 146 Y HA 0.276 4.827 4.550 0.001 0.000 0.331 146 Y C -0.430 175.502 175.900 0.053 0.000 0.962 146 Y CA -0.871 57.251 58.100 0.037 0.000 1.167 146 Y CB 1.391 39.870 38.460 0.032 0.000 1.148 146 Y HN 0.288 nan 8.280 nan 0.000 0.463 147 V N 5.693 125.696 119.914 0.149 0.000 2.372 147 V HA 0.360 4.480 4.120 0.001 0.000 0.261 147 V C 0.215 176.403 176.094 0.156 0.000 1.055 147 V CA -0.831 61.551 62.300 0.137 0.000 0.930 147 V CB -0.133 31.735 31.823 0.076 0.000 1.031 147 V HN 0.612 nan 8.190 nan 0.000 0.479 148 R N 3.103 123.726 120.500 0.205 0.000 2.528 148 R HA 0.254 4.595 4.340 0.001 0.000 0.271 148 R C 0.904 177.361 176.300 0.261 0.000 1.056 148 R CA -0.566 55.655 56.100 0.202 0.000 1.117 148 R CB 1.008 31.411 30.300 0.172 0.000 1.085 148 R HN 0.798 nan 8.270 nan 0.000 0.530 149 D N -0.831 119.688 120.400 0.198 0.000 2.317 149 D HA -0.082 4.558 4.640 0.001 0.000 0.211 149 D C 0.300 176.809 176.300 0.349 0.000 0.966 149 D CA 0.533 54.648 54.000 0.192 0.000 0.876 149 D CB 0.088 40.953 40.800 0.107 0.000 0.927 149 D HN 0.510 nan 8.370 nan 0.000 0.519 150 T N -1.860 112.890 114.554 0.326 0.000 2.924 150 T HA 0.548 4.899 4.350 0.001 0.000 0.291 150 T C 0.295 174.977 174.700 -0.029 0.000 1.045 150 T CA -0.757 61.469 62.100 0.210 0.000 1.015 150 T CB 2.123 71.042 68.868 0.086 0.000 1.103 150 T HN 0.115 nan 8.240 nan 0.000 0.496 151 V N 0.374 120.058 119.914 -0.383 0.000 2.655 151 V HA 0.431 4.551 4.120 0.001 0.000 0.300 151 V C 0.426 176.350 176.094 -0.283 0.000 1.044 151 V CA -0.840 61.084 62.300 -0.625 0.000 1.095 151 V CB 0.134 31.573 31.823 -0.640 0.000 0.952 151 V HN 0.772 nan 8.190 nan 0.000 0.485 152 V N 5.527 125.294 119.914 -0.244 0.000 2.521 152 V HA 0.268 4.388 4.120 0.001 0.000 0.286 152 V C 1.798 177.811 176.094 -0.135 0.000 1.034 152 V CA 1.013 63.234 62.300 -0.132 0.000 1.045 152 V CB 0.563 32.334 31.823 -0.087 0.000 0.974 152 V HN 1.207 nan 8.190 nan 0.000 0.480 153 G N 4.243 112.986 108.800 -0.095 0.000 2.501 153 G HA2 -0.100 3.861 3.960 0.001 0.000 0.220 153 G HA3 -0.100 3.861 3.960 0.001 0.000 0.220 153 G C 0.731 175.591 174.900 -0.067 0.000 1.114 153 G CA 0.998 46.051 45.100 -0.078 0.000 0.757 153 G HN 0.750 nan 8.290 nan 0.000 0.559 154 T N -2.586 111.930 114.554 -0.063 0.000 2.952 154 T HA 0.757 5.108 4.350 0.001 0.000 0.286 154 T C -0.488 174.178 174.700 -0.056 0.000 1.024 154 T CA -0.881 61.191 62.100 -0.048 0.000 1.029 154 T CB 2.356 71.203 68.868 -0.034 0.000 1.094 154 T HN -0.052 nan 8.240 nan 0.000 0.515 155 M N 0.881 120.457 119.600 -0.041 0.000 2.433 155 M HA 0.564 5.045 4.480 0.001 0.000 0.290 155 M C 0.444 176.727 176.300 -0.029 0.000 1.173 155 M CA -0.419 54.854 55.300 -0.044 0.000 0.905 155 M CB 2.517 35.092 32.600 -0.042 0.000 1.692 155 M HN 1.250 nan 8.290 nan 0.000 0.462 156 G N 2.221 110.998 108.800 -0.039 0.000 2.167 156 G HA2 -0.174 3.787 3.960 0.001 0.000 0.194 156 G HA3 -0.174 3.787 3.960 0.001 0.000 0.194 156 G C 0.060 174.950 174.900 -0.018 0.000 1.027 156 G CA -0.195 44.886 45.100 -0.031 0.000 0.717 156 G HN 0.915 nan 8.290 nan 0.000 0.501 157 L N -3.371 117.841 121.223 -0.018 0.000 3.717 157 L HA -0.186 4.154 4.340 0.001 0.000 0.414 157 L C 1.195 178.063 176.870 -0.004 0.000 1.228 157 L CA 1.433 56.268 54.840 -0.007 0.000 0.918 157 L CB -2.392 39.666 42.059 -0.001 0.000 1.865 157 L HN 1.148 nan 8.230 nan 0.000 0.922 158 K N 0.388 120.783 120.400 -0.008 0.000 2.098 158 K HA 0.871 5.192 4.320 0.001 0.000 0.261 158 K C 0.689 177.283 176.600 -0.010 0.000 0.987 158 K CA 0.092 56.375 56.287 -0.007 0.000 0.916 158 K CB 1.036 33.531 32.500 -0.007 0.000 1.039 158 K HN 0.536 nan 8.250 nan 0.000 0.455 159 A N 1.260 124.074 122.820 -0.009 0.000 2.520 159 A HA 0.337 4.658 4.320 0.001 0.000 0.245 159 A C 1.446 179.018 177.584 -0.020 0.000 1.072 159 A CA 0.666 52.695 52.037 -0.013 0.000 0.761 159 A CB -0.557 18.436 19.000 -0.011 0.000 1.004 159 A HN 1.271 nan 8.150 nan 0.000 0.499 160 T N -0.169 114.369 114.554 -0.027 0.000 3.009 160 T HA 0.401 4.752 4.350 0.001 0.000 0.258 160 T C 1.420 176.099 174.700 -0.035 0.000 1.063 160 T CA 1.246 63.325 62.100 -0.034 0.000 1.139 160 T CB 0.090 68.933 68.868 -0.041 0.000 0.890 160 T HN 2.256 nan 8.240 nan 0.000 0.471 161 G N 1.268 110.046 108.800 -0.036 0.000 2.391 161 G HA2 -0.156 3.804 3.960 0.001 0.000 0.204 161 G HA3 -0.156 3.804 3.960 0.001 0.000 0.204 161 G C 0.255 175.128 174.900 -0.045 0.000 1.012 161 G CA -0.368 44.711 45.100 -0.035 0.000 0.651 161 G HN 0.646 nan 8.290 nan 0.000 0.494 162 R N 0.622 121.084 120.500 -0.063 0.000 2.582 162 R HA 0.707 5.048 4.340 0.001 0.000 0.271 162 R C 0.577 176.815 176.300 -0.103 0.000 1.078 162 R CA 0.545 56.591 56.100 -0.090 0.000 1.127 162 R CB 0.702 30.929 30.300 -0.121 0.000 1.038 162 R HN 0.792 nan 8.270 nan 0.000 0.500 163 L N 1.017 122.174 121.223 -0.110 0.000 2.313 163 L HA 0.413 4.754 4.340 0.001 0.000 0.268 163 L C 0.216 176.998 176.870 -0.147 0.000 1.010 163 L CA -1.067 53.715 54.840 -0.097 0.000 0.814 163 L CB 1.350 43.377 42.059 -0.054 0.000 1.304 163 L HN 0.944 nan 8.230 nan 0.000 0.441 164 C N 0.613 119.860 119.300 -0.088 0.000 2.676 164 C HA 0.463 4.924 4.460 0.001 0.000 0.416 164 C C 2.031 177.029 174.990 0.012 0.000 1.299 164 C CA 0.785 59.783 59.018 -0.034 0.000 2.048 164 C CB 0.366 28.153 27.740 0.079 0.000 2.713 164 C HN 1.138 nan 8.230 nan 0.000 0.624 165 T N 1.282 115.901 114.554 0.108 0.000 3.044 165 T HA 0.164 4.514 4.350 0.001 0.000 0.260 165 T C 0.237 175.011 174.700 0.124 0.000 1.019 165 T CA 0.397 62.560 62.100 0.105 0.000 0.921 165 T CB -0.599 68.337 68.868 0.113 0.000 1.053 165 T HN 0.977 nan 8.240 nan 0.000 0.533 166 V N 0.936 120.941 119.914 0.152 0.000 2.637 166 V HA 0.801 4.922 4.120 0.001 0.000 0.296 166 V C 0.307 176.437 176.094 0.059 0.000 1.046 166 V CA -1.179 61.177 62.300 0.093 0.000 1.066 166 V CB -0.006 31.863 31.823 0.076 0.000 0.968 166 V HN 0.536 nan 8.190 nan 0.000 0.483 167 A N 3.692 126.536 122.820 0.040 0.000 2.294 167 A HA 0.965 5.286 4.320 0.001 0.000 0.330 167 A C 0.232 177.830 177.584 0.023 0.000 1.133 167 A CA -0.113 51.941 52.037 0.029 0.000 0.836 167 A CB 1.123 20.138 19.000 0.024 0.000 1.190 167 A HN 1.717 nan 8.150 nan 0.000 0.492 174 A N 0.429 123.259 122.820 0.016 0.000 2.485 174 A HA 0.784 5.105 4.320 0.001 0.000 0.292 174 A C 1.221 178.819 177.584 0.024 0.000 1.147 174 A CA 0.065 52.115 52.037 0.022 0.000 0.750 174 A CB 1.182 20.196 19.000 0.023 0.000 1.331 174 A HN 1.943 nan 8.150 nan 0.000 0.419 175 C N -0.325 118.994 119.300 0.032 0.000 2.508 175 C HA 0.107 4.567 4.460 0.001 0.000 0.280 175 C C 1.689 176.694 174.990 0.026 0.000 1.262 175 C CA 1.405 60.443 59.018 0.034 0.000 1.706 175 C CB -1.204 26.566 27.740 0.050 0.000 2.078 175 C HN 0.944 nan 8.230 nan 0.000 0.480 176 R N -0.076 120.439 120.500 0.024 0.000 3.863 176 R HA -0.159 4.181 4.340 0.001 0.000 0.313 176 R C 0.574 176.876 176.300 0.004 0.000 1.202 176 R CA 0.209 56.314 56.100 0.008 0.000 0.852 176 R CB -2.174 28.129 30.300 0.004 0.000 1.292 176 R HN 0.762 nan 8.270 nan 0.000 0.519 177 G N 0.895 109.705 108.800 0.015 0.000 2.544 177 G HA2 0.114 4.075 3.960 0.001 0.000 0.242 177 G HA3 0.114 4.075 3.960 0.001 0.000 0.242 177 G C -0.258 174.642 174.900 0.000 0.000 1.247 177 G CA -0.466 44.643 45.100 0.015 0.000 0.840 177 G HN 0.295 nan 8.290 nan 0.000 0.578 178 E N 0.508 120.707 120.200 -0.000 0.000 2.351 178 E HA 0.111 4.462 4.350 0.001 0.000 0.266 178 E C 0.003 176.597 176.600 -0.009 0.000 1.031 178 E CA -0.230 56.164 56.400 -0.011 0.000 0.911 178 E CB 0.260 29.957 29.700 -0.005 0.000 0.986 178 E HN 0.259 nan 8.360 nan 0.000 0.446 179 L N 5.686 126.888 121.223 -0.034 0.000 2.281 179 L HA 0.387 4.728 4.340 0.001 0.000 0.285 179 L C 0.486 177.345 176.870 -0.017 0.000 1.074 179 L CA -0.181 54.639 54.840 -0.033 0.000 0.817 179 L CB 0.829 42.825 42.059 -0.106 0.000 1.168 179 L HN 0.482 nan 8.230 nan 0.000 0.434 180 R N 0.941 121.444 120.500 0.006 0.000 2.778 180 R HA 0.312 4.653 4.340 0.001 0.000 0.277 180 R C -0.751 175.554 176.300 0.010 0.000 0.977 180 R CA -0.932 55.170 56.100 0.004 0.000 0.950 180 R CB 1.899 32.205 30.300 0.008 0.000 1.165 180 R HN 0.705 nan 8.270 nan 0.000 0.474 181 D N -0.817 119.580 120.400 -0.004 0.000 2.363 181 D HA -0.034 4.607 4.640 0.001 0.000 0.240 181 D C 0.662 176.964 176.300 0.003 0.000 1.236 181 D CA -0.269 53.726 54.000 -0.008 0.000 0.927 181 D CB 0.706 41.487 40.800 -0.032 0.000 1.150 181 D HN 0.576 nan 8.370 nan 0.000 0.458 182 T N -2.478 112.079 114.554 0.005 0.000 3.054 182 T HA 0.182 4.533 4.350 0.001 0.000 0.255 182 T C 0.790 175.491 174.700 0.002 0.000 1.035 182 T CA -0.540 61.570 62.100 0.016 0.000 0.941 182 T CB -0.039 68.851 68.868 0.037 0.000 1.026 182 T HN 0.280 nan 8.240 nan 0.000 0.533 183 I N 2.778 123.334 120.570 -0.024 0.000 2.587 183 I HA 0.206 4.377 4.170 0.001 0.000 0.284 183 I C 0.168 176.247 176.117 -0.063 0.000 1.134 183 I CA -1.399 59.873 61.300 -0.046 0.000 1.410 183 I CB -0.260 37.697 38.000 -0.072 0.000 1.392 183 I HN 0.217 nan 8.210 nan 0.000 0.545 184 L N 7.101 128.274 121.223 -0.082 0.000 2.315 184 L HA 0.161 4.501 4.340 0.001 0.000 0.283 184 L C 0.333 177.056 176.870 -0.246 0.000 1.089 184 L CA 0.280 55.047 54.840 -0.121 0.000 0.833 184 L CB 0.356 42.359 42.059 -0.093 0.000 1.170 184 L HN 0.541 nan 8.230 nan 0.000 0.442 185 D N 1.954 122.237 120.400 -0.195 0.000 2.354 185 D HA 0.079 4.720 4.640 0.001 0.000 0.247 185 D C 0.485 176.632 176.300 -0.256 0.000 1.138 185 D CA 0.076 53.918 54.000 -0.263 0.000 0.958 185 D CB 0.729 41.484 40.800 -0.075 0.000 1.144 185 D HN 0.414 nan 8.370 nan 0.000 0.458 186 W N 0.327 121.611 121.300 -0.027 0.000 2.304 186 W HA -0.139 4.521 4.660 0.001 0.000 0.315 186 W C 1.973 178.472 176.519 -0.035 0.000 1.233 186 W CA 0.774 58.090 57.345 -0.048 0.000 1.261 186 W CB -0.434 28.990 29.460 -0.061 0.000 1.150 186 W HN 0.560 nan 8.180 nan 0.000 0.494 187 E N -0.278 120.029 120.200 0.179 0.000 2.409 187 E HA -0.089 4.261 4.350 0.001 0.000 0.198 187 E C 0.146 176.779 176.600 0.055 0.000 1.024 187 E CA 0.634 57.095 56.400 0.100 0.000 0.861 187 E CB -0.239 29.509 29.700 0.081 0.000 0.788 187 E HN 0.169 nan 8.360 nan 0.000 0.521 188 D N 0.870 121.288 120.400 0.030 0.000 2.264 188 D HA 0.083 4.724 4.640 0.001 0.000 0.249 188 D C 0.027 176.336 176.300 0.015 0.000 1.070 188 D CA -0.041 53.966 54.000 0.011 0.000 0.912 188 D CB 1.494 42.287 40.800 -0.012 0.000 1.193 188 D HN 0.013 nan 8.370 nan 0.000 0.427 189 S N 0.980 116.693 115.700 0.021 0.000 2.610 189 S HA 0.381 4.851 4.470 0.001 0.000 0.273 189 S C 0.139 174.759 174.600 0.034 0.000 1.274 189 S CA -0.908 57.310 58.200 0.029 0.000 1.023 189 S CB 0.932 64.149 63.200 0.028 0.000 0.962 189 S HN 0.243 nan 8.310 nan 0.000 0.523 190 L N 2.994 124.246 121.223 0.048 0.000 2.485 190 L HA 0.294 4.635 4.340 0.001 0.000 0.275 190 L C -1.750 175.150 176.870 0.049 0.000 1.207 190 L CA -1.116 53.761 54.840 0.063 0.000 0.855 190 L CB -0.438 41.668 42.059 0.079 0.000 1.114 190 L HN 0.574 nan 8.230 nan 0.000 0.485 191 P HA 0.012 nan 4.420 nan 0.000 0.264 191 P C -0.332 176.992 177.300 0.040 0.000 1.193 191 P CA -0.204 62.922 63.100 0.043 0.000 0.763 191 P CB 0.698 32.425 31.700 0.046 0.000 0.810 192 D N 2.665 123.085 120.400 0.033 0.000 2.092 192 D HA -0.179 4.462 4.640 0.001 0.000 0.193 192 D C 1.899 178.216 176.300 0.027 0.000 0.994 192 D CA 1.462 55.478 54.000 0.027 0.000 0.828 192 D CB -0.302 40.511 40.800 0.022 0.000 0.963 192 D HN 0.478 nan 8.370 nan 0.000 0.450 193 R N 0.544 121.064 120.500 0.032 0.000 2.070 193 R HA -0.156 4.185 4.340 0.001 0.000 0.233 193 R C 1.591 177.923 176.300 0.053 0.000 1.137 193 R CA 1.922 58.044 56.100 0.037 0.000 0.945 193 R CB -0.139 30.186 30.300 0.041 0.000 0.845 193 R HN 0.115 nan 8.270 nan 0.000 0.430 194 D N 0.343 120.782 120.400 0.066 0.000 2.097 194 D HA -0.192 4.448 4.640 0.001 0.000 0.195 194 D C 1.755 178.104 176.300 0.081 0.000 0.989 194 D CA 1.115 55.171 54.000 0.094 0.000 0.827 194 D CB -0.101 40.746 40.800 0.080 0.000 0.966 194 D HN 0.114 nan 8.370 nan 0.000 0.456 195 L N 0.581 121.835 121.223 0.052 0.000 2.093 195 L HA -0.015 4.326 4.340 0.001 0.000 0.208 195 L C 2.025 178.902 176.870 0.012 0.000 1.085 195 L CA 1.427 56.290 54.840 0.038 0.000 0.755 195 L CB -0.739 41.342 42.059 0.036 0.000 0.904 195 L HN 0.027 nan 8.230 nan 0.000 0.435 196 A N -0.611 122.211 122.820 0.003 0.000 1.877 196 A HA -0.177 4.144 4.320 0.001 0.000 0.216 196 A C 2.248 179.791 177.584 -0.068 0.000 1.186 196 A CA 2.066 54.090 52.037 -0.023 0.000 0.620 196 A CB -0.859 18.133 19.000 -0.012 0.000 0.822 196 A HN 0.478 nan 8.150 nan 0.000 0.443 197 L N -0.988 120.189 121.223 -0.077 0.000 2.109 197 L HA -0.105 4.235 4.340 0.001 0.000 0.207 197 L C 3.042 179.655 176.870 -0.428 0.000 1.086 197 L CA 0.866 55.572 54.840 -0.223 0.000 0.760 197 L CB -0.435 41.575 42.059 -0.081 0.000 0.910 197 L HN 0.423 nan 8.230 nan 0.000 0.437 198 A N -0.454 122.275 122.820 -0.153 0.000 1.930 198 A HA -0.212 4.109 4.320 0.001 0.000 0.217 198 A C 1.989 179.528 177.584 -0.075 0.000 1.175 198 A CA 1.727 53.731 52.037 -0.055 0.000 0.627 198 A CB -0.415 18.647 19.000 0.104 0.000 0.815 198 A HN 0.318 nan 8.150 nan 0.000 0.443 199 D N -0.658 119.701 120.400 -0.067 0.000 2.084 199 D HA -0.145 4.496 4.640 0.001 0.000 0.196 199 D C 1.957 178.205 176.300 -0.087 0.000 0.985 199 D CA 1.684 55.653 54.000 -0.052 0.000 0.826 199 D CB -0.220 40.556 40.800 -0.040 0.000 0.978 199 D HN 0.541 nan 8.370 nan 0.000 0.456 200 E N 0.894 121.012 120.200 -0.136 0.000 2.058 200 E HA -0.155 4.196 4.350 0.001 0.000 0.194 200 E C 1.865 178.362 176.600 -0.171 0.000 0.997 200 E CA 1.596 57.908 56.400 -0.147 0.000 0.801 200 E CB -0.265 29.335 29.700 -0.167 0.000 0.746 200 E HN 0.182 nan 8.360 nan 0.000 0.450 201 A N -0.146 122.501 122.820 -0.288 0.000 1.858 201 A HA -0.170 4.151 4.320 0.001 0.000 0.216 201 A C 2.438 179.975 177.584 -0.078 0.000 1.190 201 A CA 2.031 53.914 52.037 -0.256 0.000 0.617 201 A CB -0.820 17.880 19.000 -0.499 0.000 0.827 201 A HN 0.311 nan 8.150 nan 0.000 0.443 202 S N -0.464 115.222 115.700 -0.023 0.000 2.382 202 S HA -0.137 4.333 4.470 0.001 0.000 0.228 202 S C 2.048 176.652 174.600 0.006 0.000 1.027 202 S CA 1.398 59.634 58.200 0.060 0.000 0.991 202 S CB -0.282 62.988 63.200 0.116 0.000 0.823 202 S HN 0.579 nan 8.310 nan 0.000 0.469 203 R N 1.423 121.907 120.500 -0.027 0.000 2.066 203 R HA 0.078 4.419 4.340 0.001 0.000 0.232 203 R C 1.143 177.427 176.300 -0.028 0.000 1.131 203 R CA 1.325 57.406 56.100 -0.033 0.000 0.955 203 R CB -0.250 30.025 30.300 -0.041 0.000 0.851 203 R HN 0.262 nan 8.270 nan 0.000 0.432 204 N N 0.068 118.748 118.700 -0.033 0.000 2.449 204 N HA 0.090 4.831 4.740 0.001 0.000 0.191 204 N C -0.702 174.802 175.510 -0.011 0.000 1.161 204 N CA 0.161 53.196 53.050 -0.024 0.000 0.863 204 N CB 0.634 39.102 38.487 -0.031 0.000 0.980 204 N HN 0.179 nan 8.380 nan 0.000 0.458 205 A N 0.629 123.446 122.820 -0.005 0.000 2.316 205 A HA 0.282 4.603 4.320 0.001 0.000 0.284 205 A C 0.576 178.161 177.584 0.002 0.000 1.115 205 A CA -0.532 51.509 52.037 0.007 0.000 0.812 205 A CB 0.466 19.479 19.000 0.022 0.000 1.064 205 A HN 0.275 nan 8.150 nan 0.000 0.489 206 D N 0.360 120.762 120.400 0.004 0.000 2.398 206 D HA 0.228 4.869 4.640 0.001 0.000 0.210 206 D C -0.259 176.037 176.300 -0.007 0.000 1.094 206 D CA 0.105 54.106 54.000 0.001 0.000 0.839 206 D CB 0.216 41.022 40.800 0.010 0.000 0.963 206 D HN 0.242 nan 8.370 nan 0.000 0.506 207 L N 0.082 121.294 121.223 -0.017 0.000 2.580 207 L HA 0.474 4.815 4.340 0.001 0.000 0.266 207 L C -1.725 175.106 176.870 -0.065 0.000 0.955 207 L CA -0.259 54.553 54.840 -0.047 0.000 0.886 207 L CB 2.376 44.397 42.059 -0.064 0.000 1.263 207 L HN -0.206 nan 8.230 nan 0.000 0.406 208 S N 5.649 121.318 115.700 -0.051 0.000 2.530 208 S HA 0.724 5.194 4.470 0.001 0.000 0.322 208 S C -0.548 174.009 174.600 -0.071 0.000 1.085 208 S CA -0.337 57.868 58.200 0.008 0.000 1.096 208 S CB 0.571 63.816 63.200 0.074 0.000 0.988 208 S HN 0.480 nan 8.310 nan 0.000 0.466 209 I N 3.610 124.067 120.570 -0.188 0.000 2.362 209 I HA 0.325 4.496 4.170 0.001 0.000 0.289 209 I C 0.522 176.625 176.117 -0.023 0.000 0.994 209 I CA -0.537 60.605 61.300 -0.263 0.000 1.158 209 I CB 1.886 39.456 38.000 -0.717 0.000 1.315 209 I HN 0.498 nan 8.210 nan 0.000 0.451 210 T N 5.895 120.467 114.554 0.029 0.000 2.795 210 T HA 0.719 5.070 4.350 0.001 0.000 0.282 210 T C -0.647 174.100 174.700 0.077 0.000 0.980 210 T CA -0.626 61.529 62.100 0.092 0.000 1.012 210 T CB 0.818 69.710 68.868 0.039 0.000 0.936 210 T HN 0.394 nan 8.240 nan 0.000 0.457 211 L N 3.409 124.699 121.223 0.111 0.000 2.376 211 L HA 0.624 4.965 4.340 0.001 0.000 0.275 211 L C 1.158 178.054 176.870 0.044 0.000 0.987 211 L CA -0.974 53.910 54.840 0.073 0.000 0.828 211 L CB 1.622 43.739 42.059 0.097 0.000 1.249 211 L HN 1.096 nan 8.230 nan 0.000 0.409 212 G N 1.498 110.307 108.800 0.015 0.000 2.305 212 G HA2 -0.268 3.693 3.960 0.001 0.000 0.287 212 G HA3 -0.268 3.693 3.960 0.001 0.000 0.287 212 G C 0.143 175.072 174.900 0.047 0.000 1.036 212 G CA 0.890 45.999 45.100 0.015 0.000 0.887 212 G HN 0.641 nan 8.290 nan 0.000 0.505 213 T N -1.326 113.259 114.554 0.052 0.000 2.861 213 T HA 0.621 4.971 4.350 0.001 0.000 0.287 213 T C 1.539 176.272 174.700 0.055 0.000 1.003 213 T CA 0.658 62.804 62.100 0.077 0.000 0.977 213 T CB 1.274 70.200 68.868 0.095 0.000 0.996 213 T HN 0.933 nan 8.240 nan 0.000 0.448 214 S N 4.238 119.980 115.700 0.070 0.000 2.489 214 S HA 0.064 4.534 4.470 0.001 0.000 0.228 214 S C 1.343 175.952 174.600 0.015 0.000 0.995 214 S CA 0.453 58.679 58.200 0.044 0.000 0.934 214 S CB -0.937 62.306 63.200 0.072 0.000 0.771 214 S HN 0.933 nan 8.310 nan 0.000 0.522 215 L N -0.233 121.015 121.223 0.041 0.000 3.843 215 L HA -0.270 4.071 4.340 0.001 0.000 0.411 215 L C 1.363 178.225 176.870 -0.014 0.000 1.205 215 L CA 0.852 55.713 54.840 0.036 0.000 0.945 215 L CB -2.188 39.899 42.059 0.047 0.000 1.929 215 L HN 0.429 nan 8.230 nan 0.000 0.934 216 Q N -0.543 119.270 119.800 0.021 0.000 2.354 216 Q HA 0.166 4.506 4.340 0.001 0.000 0.203 216 Q C 0.660 176.694 176.000 0.057 0.000 0.933 216 Q CA 0.581 56.393 55.803 0.014 0.000 0.901 216 Q CB 0.612 29.370 28.738 0.033 0.000 1.007 216 Q HN 0.468 nan 8.270 nan 0.000 0.495 217 I N 1.458 122.086 120.570 0.097 0.000 2.325 217 I HA 0.414 4.585 4.170 0.001 0.000 0.291 217 I C 0.580 176.776 176.117 0.131 0.000 1.019 217 I CA -0.483 60.887 61.300 0.117 0.000 1.302 217 I CB 0.417 38.496 38.000 0.133 0.000 1.401 217 I HN 0.216 nan 8.210 nan 0.000 0.485 218 R N 6.293 126.859 120.500 0.111 0.000 2.500 218 R HA 0.668 5.008 4.340 0.001 0.000 0.277 218 R C -1.505 174.859 176.300 0.107 0.000 1.026 218 R CA -1.281 54.881 56.100 0.104 0.000 1.058 218 R CB -0.658 29.691 30.300 0.082 0.000 1.078 218 R HN 0.761 nan 8.270 nan 0.000 0.509 219 P HA 0.041 nan 4.420 nan 0.000 0.245 219 P C 0.616 177.960 177.300 0.075 0.000 1.206 219 P CA 0.542 63.684 63.100 0.071 0.000 0.781 219 P CB 0.507 32.237 31.700 0.051 0.000 0.994 220 S N 0.954 116.718 115.700 0.107 0.000 2.365 220 S HA -0.126 4.345 4.470 0.001 0.000 0.225 220 S C 2.228 176.876 174.600 0.079 0.000 1.039 220 S CA 1.800 60.056 58.200 0.092 0.000 1.033 220 S CB -1.287 61.980 63.200 0.112 0.000 0.887 220 S HN 0.405 nan 8.310 nan 0.000 0.447 221 G N 1.766 110.632 108.800 0.111 0.000 2.471 221 G HA2 -0.137 3.824 3.960 0.001 0.000 0.219 221 G HA3 -0.137 3.824 3.960 0.001 0.000 0.219 221 G C 1.227 176.221 174.900 0.157 0.000 1.125 221 G CA 0.433 45.619 45.100 0.142 0.000 0.775 221 G HN 0.419 nan 8.290 nan 0.000 0.548 222 N N 0.148 118.887 118.700 0.065 0.000 2.424 222 N HA 0.101 4.842 4.740 0.001 0.000 0.178 222 N C 2.147 177.570 175.510 -0.144 0.000 1.060 222 N CA 0.044 53.042 53.050 -0.087 0.000 0.901 222 N CB 0.050 38.510 38.487 -0.046 0.000 0.979 222 N HN 0.267 nan 8.380 nan 0.000 0.451 223 L N 1.114 122.281 121.223 -0.094 0.000 2.042 223 L HA -0.115 4.226 4.340 0.001 0.000 0.210 223 L C -0.646 176.097 176.870 -0.213 0.000 1.076 223 L CA 1.483 56.270 54.840 -0.089 0.000 0.749 223 L CB -1.508 40.570 42.059 0.031 0.000 0.893 223 L HN 0.077 nan 8.230 nan 0.000 0.432 224 P HA -0.125 nan 4.420 nan 0.000 0.226 224 P C 1.716 178.869 177.300 -0.245 0.000 1.153 224 P CA 1.129 63.947 63.100 -0.470 0.000 0.777 224 P CB 0.075 31.454 31.700 -0.535 0.000 0.794 225 L N -1.291 119.772 121.223 -0.268 0.000 2.240 225 L HA -0.015 4.326 4.340 0.001 0.000 0.211 225 L C 2.392 179.143 176.870 -0.198 0.000 1.106 225 L CA 0.916 55.585 54.840 -0.285 0.000 0.793 225 L CB -0.971 40.821 42.059 -0.445 0.000 0.927 225 L HN -0.043 nan 8.230 nan 0.000 0.446 226 A N 0.004 122.734 122.820 -0.149 0.000 1.972 226 A HA -0.186 4.134 4.320 0.001 0.000 0.219 226 A C 2.347 179.888 177.584 -0.072 0.000 1.169 226 A CA 2.262 54.241 52.037 -0.097 0.000 0.635 226 A CB -0.738 18.223 19.000 -0.066 0.000 0.810 226 A HN 0.382 nan 8.150 nan 0.000 0.446 227 T N -0.401 114.114 114.554 -0.064 0.000 2.737 227 T HA -0.108 4.243 4.350 0.001 0.000 0.265 227 T C 2.036 176.707 174.700 -0.049 0.000 1.038 227 T CA 1.714 63.790 62.100 -0.040 0.000 1.144 227 T CB -0.159 68.697 68.868 -0.020 0.000 0.866 227 T HN 0.487 nan 8.240 nan 0.000 0.434 228 K N 1.367 121.725 120.400 -0.071 0.000 2.057 228 K HA 0.026 4.347 4.320 0.001 0.000 0.207 228 K C 2.394 178.958 176.600 -0.061 0.000 1.049 228 K CA 1.187 57.437 56.287 -0.062 0.000 0.931 228 K CB -0.186 32.266 32.500 -0.080 0.000 0.714 228 K HN 0.132 nan 8.250 nan 0.000 0.440 229 R N -0.126 120.323 120.500 -0.085 0.000 2.096 229 R HA -0.027 4.314 4.340 0.001 0.000 0.235 229 R C 1.968 178.239 176.300 -0.048 0.000 1.127 229 R CA 1.177 57.232 56.100 -0.074 0.000 0.968 229 R CB 0.000 30.244 30.300 -0.094 0.000 0.861 229 R HN 0.058 nan 8.270 nan 0.000 0.440 230 R N -1.134 119.339 120.500 -0.044 0.000 2.235 230 R HA -0.008 4.333 4.340 0.001 0.000 0.213 230 R C 1.119 177.406 176.300 -0.021 0.000 1.059 230 R CA 1.163 57.244 56.100 -0.031 0.000 0.997 230 R CB 0.528 30.811 30.300 -0.029 0.000 0.884 230 R HN 0.610 nan 8.270 nan 0.000 0.462 231 G N -1.143 107.644 108.800 -0.021 0.000 2.421 231 G HA2 -0.181 3.780 3.960 0.001 0.000 0.188 231 G HA3 -0.181 3.780 3.960 0.001 0.000 0.188 231 G C 0.497 175.392 174.900 -0.009 0.000 1.001 231 G CA -0.225 44.868 45.100 -0.012 0.000 0.693 231 G HN 0.571 nan 8.290 nan 0.000 0.479 232 G N 0.045 108.837 108.800 -0.012 0.000 2.651 232 G HA2 0.511 4.472 3.960 0.001 0.000 0.260 232 G HA3 0.511 4.472 3.960 0.001 0.000 0.260 232 G C 0.080 174.973 174.900 -0.011 0.000 1.216 232 G CA -0.405 44.689 45.100 -0.010 0.000 0.913 232 G HN 0.335 nan 8.290 nan 0.000 0.535 233 R N -1.021 119.472 120.500 -0.011 0.000 2.500 233 R HA 0.463 4.804 4.340 0.001 0.000 0.277 233 R C -0.988 175.297 176.300 -0.025 0.000 1.026 233 R CA -0.798 55.295 56.100 -0.012 0.000 1.058 233 R CB 1.508 31.803 30.300 -0.007 0.000 1.078 233 R HN 0.311 nan 8.270 nan 0.000 0.509 234 L N 1.505 122.715 121.223 -0.021 0.000 2.381 234 L HA 0.429 4.770 4.340 0.001 0.000 0.274 234 L C -1.259 175.593 176.870 -0.029 0.000 0.988 234 L CA -0.638 54.184 54.840 -0.030 0.000 0.824 234 L CB 2.110 44.157 42.059 -0.021 0.000 1.263 234 L HN 0.272 nan 8.230 nan 0.000 0.410 235 V N 6.479 126.362 119.914 -0.051 0.000 2.487 235 V HA 0.534 4.655 4.120 0.001 0.000 0.298 235 V C -0.155 175.907 176.094 -0.054 0.000 1.028 235 V CA -0.427 61.840 62.300 -0.054 0.000 0.860 235 V CB 1.727 33.506 31.823 -0.073 0.000 0.991 235 V HN 0.616 nan 8.190 nan 0.000 0.427 236 I N 4.788 125.325 120.570 -0.054 0.000 2.389 236 I HA 0.470 4.641 4.170 0.001 0.000 0.288 236 I C -0.755 175.295 176.117 -0.113 0.000 0.999 236 I CA -0.748 60.513 61.300 -0.066 0.000 1.129 236 I CB 2.076 40.043 38.000 -0.055 0.000 1.288 236 I HN 0.288 nan 8.210 nan 0.000 0.444 237 V N 5.756 125.616 119.914 -0.090 0.000 2.313 237 V HA 0.508 4.628 4.120 0.001 0.000 0.278 237 V C -0.510 175.512 176.094 -0.121 0.000 1.017 237 V CA -0.456 61.778 62.300 -0.109 0.000 0.823 237 V CB 1.122 32.920 31.823 -0.043 0.000 1.010 237 V HN 0.758 nan 8.190 nan 0.000 0.443 238 N N 2.691 121.264 118.700 -0.212 0.000 2.636 238 N HA 0.483 5.224 4.740 0.001 0.000 0.261 238 N C 0.244 175.629 175.510 -0.208 0.000 1.195 238 N CA -0.705 52.241 53.050 -0.174 0.000 0.902 238 N CB 2.048 40.459 38.487 -0.127 0.000 1.627 238 N HN 0.334 nan 8.380 nan 0.000 0.491 239 L N 0.507 121.620 121.223 -0.183 0.000 2.044 239 L HA 0.111 4.452 4.340 0.001 0.000 0.205 239 L C 0.843 177.632 176.870 -0.135 0.000 1.075 239 L CA 1.040 55.716 54.840 -0.272 0.000 0.747 239 L CB -0.150 41.661 42.059 -0.414 0.000 0.903 239 L HN 0.504 nan 8.230 nan 0.000 0.435 240 Q N -0.289 119.460 119.800 -0.084 0.000 2.256 240 Q HA 0.261 4.602 4.340 0.001 0.000 0.232 240 Q C -2.205 173.823 176.000 0.047 0.000 0.965 240 Q CA -2.023 53.760 55.803 -0.034 0.000 0.908 240 Q CB 0.726 29.447 28.738 -0.027 0.000 1.209 240 Q HN -0.041 nan 8.270 nan 0.000 0.489 241 P HA 0.030 nan 4.420 nan 0.000 0.274 241 P C -0.851 176.462 177.300 0.021 0.000 1.231 241 P CA -0.179 62.966 63.100 0.076 0.000 0.790 241 P CB 0.715 32.434 31.700 0.031 0.000 0.951 242 T N -2.044 112.513 114.554 0.005 0.000 2.949 242 T HA 0.399 4.749 4.350 0.001 0.000 0.287 242 T C 1.080 175.732 174.700 -0.079 0.000 1.034 242 T CA -0.656 61.424 62.100 -0.033 0.000 1.018 242 T CB 1.449 70.300 68.868 -0.028 0.000 1.135 242 T HN 0.106 nan 8.240 nan 0.000 0.532 243 K N -0.318 119.970 120.400 -0.186 0.000 2.097 243 K HA -0.099 4.221 4.320 0.001 0.000 0.206 243 K C 1.062 177.462 176.600 -0.334 0.000 1.049 243 K CA 1.464 57.552 56.287 -0.332 0.000 0.933 243 K CB -0.176 31.990 32.500 -0.556 0.000 0.717 243 K HN 0.691 nan 8.250 nan 0.000 0.442 244 H N -0.083 119.028 119.070 0.068 0.000 2.490 244 H HA 0.139 4.696 4.556 0.001 0.000 0.285 244 H C 0.125 175.496 175.328 0.073 0.000 1.127 244 H CA -0.174 55.961 56.048 0.146 0.000 0.993 244 H CB 0.529 30.398 29.762 0.177 0.000 1.653 244 H HN 0.211 nan 8.280 nan 0.000 0.557 245 D N 1.533 121.971 120.400 0.063 0.000 2.149 245 D HA -0.151 4.490 4.640 0.001 0.000 0.198 245 D C 2.511 178.805 176.300 -0.009 0.000 0.990 245 D CA 1.375 55.391 54.000 0.026 0.000 0.839 245 D CB 0.212 41.023 40.800 0.018 0.000 0.948 245 D HN 0.514 nan 8.370 nan 0.000 0.460 246 R N 0.711 121.152 120.500 -0.098 0.000 2.148 246 R HA -0.108 4.233 4.340 0.001 0.000 0.227 246 R C 1.895 178.060 176.300 -0.226 0.000 1.103 246 R CA 1.308 57.291 56.100 -0.194 0.000 0.983 246 R CB -1.511 28.611 30.300 -0.295 0.000 0.874 246 R HN 0.482 nan 8.270 nan 0.000 0.451 247 H N -0.432 118.660 119.070 0.037 0.000 2.548 247 H HA 0.408 4.965 4.556 0.001 0.000 0.265 247 H C 0.763 176.092 175.328 0.002 0.000 0.969 247 H CA 0.327 56.383 56.048 0.013 0.000 1.155 247 H CB -0.171 29.590 29.762 -0.002 0.000 1.394 247 H HN 0.602 nan 8.280 nan 0.000 0.570 248 A N 1.196 124.070 122.820 0.090 0.000 2.401 248 A HA 0.084 4.405 4.320 0.001 0.000 0.259 248 A C 0.408 178.009 177.584 0.028 0.000 1.103 248 A CA -0.317 51.748 52.037 0.046 0.000 0.789 248 A CB 0.265 19.280 19.000 0.024 0.000 1.035 248 A HN 0.173 nan 8.150 nan 0.000 0.491 249 D N 0.117 120.529 120.400 0.019 0.000 2.234 249 D HA 0.162 4.802 4.640 0.001 0.000 0.205 249 D C -0.076 176.233 176.300 0.015 0.000 0.962 249 D CA 0.975 54.985 54.000 0.017 0.000 0.855 249 D CB 0.130 40.938 40.800 0.013 0.000 0.951 249 D HN 0.324 nan 8.370 nan 0.000 0.500 250 L N -0.418 120.809 121.223 0.006 0.000 2.470 250 L HA 0.657 4.998 4.340 0.001 0.000 0.268 250 L C -1.130 175.732 176.870 -0.014 0.000 0.964 250 L CA -0.595 54.247 54.840 0.005 0.000 0.839 250 L CB 1.470 43.531 42.059 0.004 0.000 1.276 250 L HN -0.194 nan 8.230 nan 0.000 0.403 251 R N 5.305 125.798 120.500 -0.011 0.000 2.360 251 R HA 0.833 5.174 4.340 0.001 0.000 0.318 251 R C -1.252 175.003 176.300 -0.076 0.000 0.950 251 R CA -0.212 55.852 56.100 -0.059 0.000 0.837 251 R CB 0.794 31.085 30.300 -0.014 0.000 1.165 251 R HN 0.668 nan 8.270 nan 0.000 0.458 252 I N 2.570 123.042 120.570 -0.163 0.000 2.355 252 I HA 0.333 4.504 4.170 0.001 0.000 0.288 252 I C -0.550 175.406 176.117 -0.268 0.000 0.999 252 I CA -1.021 60.206 61.300 -0.121 0.000 1.163 252 I CB 1.883 39.849 38.000 -0.058 0.000 1.316 252 I HN 0.734 nan 8.210 nan 0.000 0.454 253 H N 4.767 123.804 119.070 -0.054 0.000 2.690 253 H HA 0.698 5.255 4.556 0.001 0.000 0.280 253 H C 0.289 175.545 175.328 -0.120 0.000 1.138 253 H CA -0.132 55.844 56.048 -0.121 0.000 1.241 253 H CB 1.117 30.799 29.762 -0.133 0.000 1.394 253 H HN 0.834 nan 8.280 nan 0.000 0.489 254 G N 0.997 109.742 108.800 -0.092 0.000 2.495 254 G HA2 0.140 4.101 3.960 0.001 0.000 0.294 254 G HA3 0.140 4.101 3.960 0.001 0.000 0.294 254 G C -1.793 173.019 174.900 -0.146 0.000 1.397 254 G CA -0.978 44.072 45.100 -0.084 0.000 0.790 254 G HN 0.230 nan 8.290 nan 0.000 0.486 255 Y N 0.197 120.537 120.300 0.067 0.000 2.465 255 Y HA 0.260 4.810 4.550 0.001 0.000 0.331 255 Y C 1.788 177.686 175.900 -0.002 0.000 1.102 255 Y CA 0.383 58.502 58.100 0.032 0.000 1.358 255 Y CB 1.609 40.096 38.460 0.045 0.000 1.213 255 Y HN 0.270 nan 8.280 nan 0.000 0.525 256 V N 2.806 122.788 119.914 0.113 0.000 2.392 256 V HA -0.301 3.819 4.120 0.001 0.000 0.249 256 V C 1.316 177.425 176.094 0.025 0.000 1.059 256 V CA 2.429 64.752 62.300 0.039 0.000 1.051 256 V CB -0.135 31.689 31.823 0.001 0.000 0.658 256 V HN 0.854 nan 8.190 nan 0.000 0.455 257 D N -0.563 119.860 120.400 0.040 0.000 2.117 257 D HA -0.168 4.472 4.640 0.001 0.000 0.197 257 D C 2.191 178.491 176.300 -0.000 0.000 0.987 257 D CA 1.535 55.534 54.000 -0.001 0.000 0.829 257 D CB -0.157 40.633 40.800 -0.016 0.000 0.961 257 D HN 0.607 nan 8.370 nan 0.000 0.460 258 E N 0.225 120.452 120.200 0.045 0.000 2.072 258 E HA -0.112 4.239 4.350 0.001 0.000 0.191 258 E C 2.076 178.676 176.600 0.000 0.000 0.985 258 E CA 0.533 56.953 56.400 0.033 0.000 0.801 258 E CB 0.267 30.028 29.700 0.101 0.000 0.750 258 E HN 0.031 nan 8.360 nan 0.000 0.452 259 V N 1.210 121.132 119.914 0.012 0.000 2.307 259 V HA -0.277 3.844 4.120 0.001 0.000 0.245 259 V C 2.466 178.525 176.094 -0.058 0.000 1.045 259 V CA 1.423 63.713 62.300 -0.017 0.000 1.024 259 V CB -0.363 31.461 31.823 0.002 0.000 0.651 259 V HN 0.369 nan 8.190 nan 0.000 0.449 260 M N -0.388 119.182 119.600 -0.050 0.000 2.175 260 M HA -0.103 4.378 4.480 0.001 0.000 0.264 260 M C 2.262 178.498 176.300 -0.107 0.000 1.063 260 M CA 1.708 56.964 55.300 -0.074 0.000 1.119 260 M CB -1.690 30.866 32.600 -0.074 0.000 1.377 260 M HN 0.386 nan 8.290 nan 0.000 0.415 261 T N 0.730 115.225 114.554 -0.098 0.000 2.708 261 T HA -0.144 4.207 4.350 0.001 0.000 0.266 261 T C 2.275 176.863 174.700 -0.187 0.000 1.037 261 T CA 2.385 64.417 62.100 -0.113 0.000 1.146 261 T CB -0.472 68.349 68.868 -0.079 0.000 0.865 261 T HN 0.580 nan 8.240 nan 0.000 0.435 262 R N 0.707 121.072 120.500 -0.226 0.000 2.115 262 R HA 0.159 4.500 4.340 0.001 0.000 0.230 262 R C 2.259 178.165 176.300 -0.657 0.000 1.111 262 R CA 1.520 57.368 56.100 -0.420 0.000 0.976 262 R CB -1.467 28.654 30.300 -0.297 0.000 0.870 262 R HN 0.418 nan 8.270 nan 0.000 0.445 263 L N -0.031 120.968 121.223 -0.374 0.000 2.027 263 L HA -0.058 4.283 4.340 0.001 0.000 0.206 263 L C 2.374 179.075 176.870 -0.283 0.000 1.074 263 L CA 1.950 56.604 54.840 -0.311 0.000 0.745 263 L CB -0.291 41.670 42.059 -0.164 0.000 0.898 263 L HN 0.299 nan 8.230 nan 0.000 0.433 264 M N -0.762 118.713 119.600 -0.207 0.000 2.159 264 M HA -0.178 4.303 4.480 0.001 0.000 0.263 264 M C 2.204 178.430 176.300 -0.124 0.000 1.063 264 M CA 1.384 56.604 55.300 -0.133 0.000 1.110 264 M CB -1.330 31.213 32.600 -0.096 0.000 1.374 264 M HN 0.362 nan 8.290 nan 0.000 0.411 265 E N -0.520 119.552 120.200 -0.212 0.000 2.072 265 E HA -0.193 4.157 4.350 0.001 0.000 0.191 265 E C 1.991 178.541 176.600 -0.084 0.000 0.985 265 E CA 1.088 57.388 56.400 -0.167 0.000 0.801 265 E CB -0.108 29.449 29.700 -0.238 0.000 0.750 265 E HN 0.546 nan 8.360 nan 0.000 0.452 266 H N 0.214 119.165 119.070 -0.198 0.000 2.389 266 H HA -0.020 4.537 4.556 0.001 0.000 0.299 266 H C 2.159 177.561 175.328 0.124 0.000 1.081 266 H CA 0.718 56.628 56.048 -0.231 0.000 1.345 266 H CB -0.282 29.052 29.762 -0.713 0.000 1.393 266 H HN 0.127 nan 8.280 nan 0.000 0.520 267 L N -0.543 120.749 121.223 0.115 0.000 2.552 267 L HA 0.100 4.441 4.340 0.001 0.000 0.227 267 L C 1.380 178.412 176.870 0.271 0.000 1.146 267 L CA 0.586 55.565 54.840 0.232 0.000 0.858 267 L CB -0.121 41.928 42.059 -0.017 0.000 0.969 267 L HN 0.387 nan 8.230 nan 0.000 0.451 268 G N 0.823 109.732 108.800 0.182 0.000 2.176 268 G HA2 -0.271 3.690 3.960 0.001 0.000 0.252 268 G HA3 -0.271 3.690 3.960 0.001 0.000 0.252 268 G C -0.059 174.894 174.900 0.088 0.000 1.024 268 G CA -0.044 45.139 45.100 0.138 0.000 0.755 268 G HN 0.245 nan 8.290 nan 0.000 0.507 269 L N -0.365 120.890 121.223 0.055 0.000 2.334 269 L HA 0.819 5.160 4.340 0.001 0.000 0.276 269 L C 0.612 177.487 176.870 0.008 0.000 1.014 269 L CA -0.436 54.422 54.840 0.031 0.000 0.815 269 L CB 1.584 43.656 42.059 0.022 0.000 1.268 269 L HN 0.329 nan 8.230 nan 0.000 0.428 270 E N 2.926 123.133 120.200 0.010 0.000 2.231 270 E HA 0.553 4.904 4.350 0.001 0.000 0.277 270 E C -0.520 176.079 176.600 -0.000 0.000 0.999 270 E CA -0.703 55.699 56.400 0.003 0.000 0.827 270 E CB 1.405 31.111 29.700 0.011 0.000 1.101 270 E HN 0.558 nan 8.360 nan 0.000 0.393 271 I N 3.947 124.514 120.570 -0.006 0.000 2.379 271 I HA 0.227 4.398 4.170 0.001 0.000 0.290 271 I C -1.660 174.467 176.117 0.017 0.000 1.063 271 I CA -1.447 59.852 61.300 -0.002 0.000 1.351 271 I CB 1.201 39.194 38.000 -0.013 0.000 1.410 271 I HN 0.531 nan 8.210 nan 0.000 0.505 272 P HA 0.211 nan 4.420 nan 0.000 0.274 272 P C -0.629 176.713 177.300 0.070 0.000 1.237 272 P CA -0.487 62.639 63.100 0.043 0.000 0.793 272 P CB 0.871 32.598 31.700 0.045 0.000 0.977 273 A N 1.712 124.574 122.820 0.069 0.000 2.371 273 A HA 0.268 4.588 4.320 0.001 0.000 0.257 273 A C -0.891 176.788 177.584 0.159 0.000 1.089 273 A CA -0.437 51.658 52.037 0.097 0.000 0.794 273 A CB -0.095 18.938 19.000 0.055 0.000 1.029 273 A HN 0.689 nan 8.150 nan 0.000 0.488 274 W N 1.152 122.441 121.300 -0.018 0.000 2.314 274 W HA 0.503 5.163 4.660 0.001 0.000 0.310 274 W C 0.106 176.610 176.519 -0.026 0.000 1.075 274 W CA 0.119 57.450 57.345 -0.024 0.000 1.253 274 W CB 0.822 30.264 29.460 -0.031 0.000 1.238 274 W HN 0.760 nan 8.180 nan 0.000 0.440 275 D N 4.965 125.111 120.400 -0.423 0.000 3.071 275 D HA 0.481 5.122 4.640 0.001 0.000 0.259 275 D C 0.765 176.623 176.300 -0.737 0.000 1.331 275 D CA 0.405 54.141 54.000 -0.440 0.000 0.861 275 D CB -0.244 40.412 40.800 -0.240 0.000 1.059 275 D HN 1.052 nan 8.370 nan 0.000 0.486 276 G N 0.636 108.544 108.800 -1.487 0.000 2.756 276 G HA2 -0.012 3.949 3.960 0.001 0.000 0.678 276 G HA3 -0.012 3.949 3.960 0.001 0.000 0.678 276 G C -2.914 171.256 174.900 -1.217 0.000 1.349 276 G CA -0.662 43.535 45.100 -1.506 0.000 0.847 276 G HN 0.396 nan 8.290 nan 0.000 0.548 277 P HA 0.492 nan 4.420 nan 0.000 0.267 277 P C -0.078 177.168 177.300 -0.090 0.000 1.209 277 P CA 0.315 63.403 63.100 -0.020 0.000 0.763 277 P CB 0.558 32.277 31.700 0.031 0.000 0.816 278 R N 2.001 122.496 120.500 -0.009 0.000 2.564 278 R HA 0.511 4.852 4.340 0.001 0.000 0.284 278 R C -1.341 174.970 176.300 0.018 0.000 1.031 278 R CA -0.797 55.288 56.100 -0.025 0.000 0.904 278 R CB 1.863 32.129 30.300 -0.056 0.000 1.199 278 R HN 0.150 nan 8.270 nan 0.000 0.443 279 V N 4.149 124.064 119.914 0.002 0.000 2.370 279 V HA 0.420 4.540 4.120 0.001 0.000 0.283 279 V C -0.848 175.246 176.094 0.001 0.000 1.023 279 V CA -0.739 61.567 62.300 0.010 0.000 0.857 279 V CB 1.417 33.244 31.823 0.006 0.000 0.985 279 V HN 0.488 nan 8.190 nan 0.000 0.443 280 L N 4.373 125.599 121.223 0.005 0.000 2.316 280 L HA 0.555 4.896 4.340 0.001 0.000 0.280 280 L C 1.109 177.967 176.870 -0.019 0.000 1.006 280 L CA 0.408 55.237 54.840 -0.017 0.000 0.836 280 L CB 1.346 43.383 42.059 -0.035 0.000 1.221 280 L HN 0.559 nan 8.230 nan 0.000 0.418 281 E N 3.718 123.905 120.200 -0.021 0.000 2.046 281 E HA 0.041 4.392 4.350 0.001 0.000 0.190 281 E C 0.072 176.657 176.600 -0.025 0.000 0.982 281 E CA 1.042 57.431 56.400 -0.019 0.000 0.800 281 E CB 0.199 29.886 29.700 -0.022 0.000 0.756 281 E HN 0.555 nan 8.360 nan 0.000 0.449 282 R N -0.253 120.225 120.500 -0.036 0.000 2.670 282 R HA 0.571 4.912 4.340 0.001 0.000 0.289 282 R C -0.602 175.658 176.300 -0.066 0.000 0.965 282 R CA -0.558 55.518 56.100 -0.041 0.000 0.899 282 R CB 2.075 32.359 30.300 -0.027 0.000 1.173 282 R HN -0.026 nan 8.270 nan 0.000 0.456 283 A N 3.507 126.279 122.820 -0.081 0.000 2.462 283 A HA 0.279 4.600 4.320 0.001 0.000 0.243 283 A C 0.057 177.597 177.584 -0.072 0.000 1.076 283 A CA -0.163 51.808 52.037 -0.110 0.000 0.773 283 A CB 0.211 19.140 19.000 -0.119 0.000 1.010 283 A HN 0.583 nan 8.150 nan 0.000 0.493 284 L N 2.454 123.631 121.223 -0.076 0.000 2.416 284 L HA 0.391 4.732 4.340 0.001 0.000 0.262 284 L C -1.778 175.067 176.870 -0.043 0.000 1.093 284 L CA -1.888 52.921 54.840 -0.051 0.000 0.801 284 L CB 0.434 42.463 42.059 -0.050 0.000 1.191 284 L HN 0.493 nan 8.230 nan 0.000 0.459 285 P HA 0.103 nan 4.420 nan 0.000 0.269 285 P C -2.476 174.813 177.300 -0.018 0.000 1.209 285 P CA -0.818 62.271 63.100 -0.018 0.000 0.776 285 P CB -0.430 31.264 31.700 -0.011 0.000 0.876 286 P HA 0.042 nan 4.420 nan 0.000 0.265 286 P C -0.235 177.064 177.300 -0.001 0.000 1.193 286 P CA 0.345 63.442 63.100 -0.006 0.000 0.765 286 P CB 0.528 32.232 31.700 0.008 0.000 0.823 287 L N 4.906 126.128 121.223 -0.002 0.000 2.466 287 L HA 0.275 4.616 4.340 0.001 0.000 0.257 287 L C -1.706 175.173 176.870 0.015 0.000 1.189 287 L CA -1.985 52.856 54.840 0.003 0.000 0.813 287 L CB -0.302 41.757 42.059 0.000 0.000 1.118 287 L HN 0.258 nan 8.230 nan 0.000 0.471 288 P HA 0.130 nan 4.420 nan 0.000 0.268 288 P C -1.424 175.897 177.300 0.036 0.000 1.205 288 P CA -0.157 62.959 63.100 0.025 0.000 0.771 288 P CB 0.450 32.163 31.700 0.022 0.000 0.858 289 R N 1.978 122.507 120.500 0.048 0.000 2.807 289 R HA 0.772 5.113 4.340 0.001 0.000 0.276 289 R C -2.697 173.649 176.300 0.077 0.000 0.979 289 R CA -2.180 53.961 56.100 0.069 0.000 0.928 289 R CB -0.336 30.016 30.300 0.086 0.000 1.191 289 R HN 0.166 nan 8.270 nan 0.000 0.471 290 P HA 0.160 nan 4.420 nan 0.000 0.269 290 P C -2.300 175.047 177.300 0.079 0.000 1.209 290 P CA -0.854 62.300 63.100 0.089 0.000 0.776 290 P CB -0.024 31.747 31.700 0.117 0.000 0.876 291 P HA 0.031 nan 4.420 nan 0.000 0.269 291 P C -0.532 176.721 177.300 -0.079 0.000 1.215 291 P CA 0.013 63.108 63.100 -0.008 0.000 0.780 291 P CB 0.249 31.937 31.700 -0.021 0.000 0.898 292 T N 3.866 118.341 114.554 -0.132 0.000 2.870 292 T HA 0.277 4.628 4.350 0.001 0.000 0.300 292 T C -1.789 172.655 174.700 -0.428 0.000 0.989 292 T CA -0.467 61.422 62.100 -0.352 0.000 1.139 292 T CB -0.577 68.185 68.868 -0.177 0.000 0.920 292 T HN 0.392 nan 8.240 nan 0.000 0.537 293 P HA 0.432 nan 4.420 nan 0.000 0.272 293 P C 0.186 177.304 177.300 -0.303 0.000 1.240 293 P CA -0.576 62.237 63.100 -0.480 0.000 0.791 293 P CB 0.329 31.650 31.700 -0.631 0.000 0.978 294 K N 0.000 120.290 120.400 -0.184 0.000 2.780 294 K HA 0.000 4.321 4.320 0.001 0.000 0.191 294 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 294 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543