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 3cg8_1_B DATA FIRST_RESID 45 DATA SEQUENCE GGEVRHLKMY AEKLADGQMG YGFEKGKASV PGPLIEVNEG DTLHIEFTNT DATA SEQUENCE MDVRASLHVH GLDYEISSDG TAMNKSDVEP GGTRTYTWRT HKPGRRDDGT DATA SEQUENCE WRPGSAGYWH YHDHVVGTEH GTGGIRNGLY GPVIVRRKGD VLPDATHTIV DATA SEQUENCE FNDMTINNRK PHTGPDFEAT VGDRVEIVMI THGEYYHTFH MHGHRWADNR DATA SEQUENCE TGILTGPDDP SRVIDNKITG PADSFGFQII AGEGVGAGAW MYHCHVQSHS DATA SEQUENCE DMGMVGLFLV KKPDGTIPGY EP 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 45 G HA2 0.000 nan 3.960 nan 0.000 0.244 45 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 45 G C 0.000 174.897 174.900 -0.005 0.000 0.946 45 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 46 G N 0.392 109.189 108.800 -0.005 0.000 2.739 46 G HA2 0.612 4.573 3.960 0.002 0.000 0.291 46 G HA3 0.612 4.573 3.960 0.002 0.000 0.291 46 G C -0.509 174.386 174.900 -0.008 0.000 1.478 46 G CA -0.539 44.555 45.100 -0.009 0.000 1.062 46 G HN 0.266 nan 8.290 nan 0.000 0.532 47 E N 0.660 120.854 120.200 -0.011 0.000 2.343 47 E HA 0.344 4.695 4.350 0.002 0.000 0.269 47 E C -0.221 176.366 176.600 -0.022 0.000 1.047 47 E CA -0.483 55.913 56.400 -0.007 0.000 0.874 47 E CB 2.367 32.063 29.700 -0.007 0.000 1.033 47 E HN 0.208 nan 8.360 nan 0.000 0.409 48 V N 3.416 123.326 119.914 -0.007 0.000 2.432 48 V HA 0.283 4.404 4.120 0.002 0.000 0.275 48 V C 0.037 176.111 176.094 -0.035 0.000 1.043 48 V CA -0.235 62.046 62.300 -0.032 0.000 0.925 48 V CB 0.901 32.755 31.823 0.051 0.000 0.985 48 V HN 0.583 nan 8.190 nan 0.000 0.466 49 R N 3.190 123.606 120.500 -0.140 0.000 2.740 49 R HA 0.645 4.987 4.340 0.002 0.000 0.282 49 R C -0.904 175.253 176.300 -0.238 0.000 0.969 49 R CA -0.731 55.309 56.100 -0.100 0.000 0.918 49 R CB 1.909 32.153 30.300 -0.092 0.000 1.175 49 R HN 0.731 nan 8.270 nan 0.000 0.464 50 H N 1.689 120.737 119.070 -0.037 0.000 2.622 50 H HA 0.588 5.145 4.556 0.002 0.000 0.363 50 H C -1.109 174.156 175.328 -0.105 0.000 1.151 50 H CA -0.815 55.210 56.048 -0.039 0.000 1.184 50 H CB 2.514 32.262 29.762 -0.023 0.000 1.643 50 H HN 0.296 nan 8.280 nan 0.000 0.531 51 L N 1.711 122.923 121.223 -0.019 0.000 2.591 51 L HA 0.338 4.679 4.340 0.002 0.000 0.257 51 L C -1.512 175.302 176.870 -0.093 0.000 0.935 51 L CA -0.634 54.128 54.840 -0.131 0.000 0.873 51 L CB 2.305 44.230 42.059 -0.224 0.000 1.397 51 L HN 0.471 nan 8.230 nan 0.000 0.414 52 K N 4.053 124.408 120.400 -0.075 0.000 2.123 52 K HA 0.719 5.040 4.320 0.002 0.000 0.259 52 K C -1.143 175.456 176.600 -0.001 0.000 0.960 52 K CA -0.646 55.596 56.287 -0.074 0.000 0.872 52 K CB 2.206 34.693 32.500 -0.023 0.000 1.079 52 K HN 0.610 nan 8.250 nan 0.000 0.440 53 M N 2.251 121.758 119.600 -0.155 0.000 2.484 53 M HA 0.395 4.877 4.480 0.002 0.000 0.289 53 M C -2.021 174.131 176.300 -0.248 0.000 1.206 53 M CA -0.487 54.842 55.300 0.049 0.000 0.892 53 M CB 1.687 34.397 32.600 0.183 0.000 1.712 53 M HN 0.544 nan 8.290 nan 0.000 0.462 54 Y N 1.395 121.852 120.300 0.261 0.000 2.512 54 Y HA 0.817 5.368 4.550 0.002 0.000 0.348 54 Y C -0.343 175.712 175.900 0.259 0.000 0.990 54 Y CA -1.088 57.072 58.100 0.099 0.000 1.033 54 Y CB 2.159 40.642 38.460 0.039 0.000 1.259 54 Y HN 0.743 nan 8.280 nan 0.000 0.461 55 A N 2.393 125.370 122.820 0.261 0.000 2.304 55 A HA 0.753 5.075 4.320 0.002 0.000 0.323 55 A C -0.767 176.861 177.584 0.074 0.000 1.195 55 A CA -0.578 51.565 52.037 0.176 0.000 0.826 55 A CB 0.566 19.709 19.000 0.237 0.000 1.184 55 A HN 0.807 nan 8.150 nan 0.000 0.496 56 E N 1.388 121.602 120.200 0.023 0.000 2.317 56 E HA 0.333 4.684 4.350 0.002 0.000 0.270 56 E C -1.061 175.526 176.600 -0.022 0.000 0.885 56 E CA -0.904 55.499 56.400 0.006 0.000 0.760 56 E CB 2.543 32.247 29.700 0.007 0.000 1.227 56 E HN 0.619 nan 8.360 nan 0.000 0.434 57 K N 2.135 122.526 120.400 -0.016 0.000 2.185 57 K HA 0.391 4.712 4.320 0.002 0.000 0.271 57 K C -0.756 175.833 176.600 -0.019 0.000 1.013 57 K CA -0.270 56.005 56.287 -0.019 0.000 0.943 57 K CB 0.637 33.132 32.500 -0.010 0.000 0.998 57 K HN 0.368 nan 8.250 nan 0.000 0.468 58 L N 2.413 123.624 121.223 -0.020 0.000 2.334 58 L HA 0.366 4.708 4.340 0.002 0.000 0.270 58 L C 1.214 178.077 176.870 -0.012 0.000 1.018 58 L CA -0.660 54.170 54.840 -0.017 0.000 0.811 58 L CB 1.671 43.718 42.059 -0.020 0.000 1.271 58 L HN 0.821 nan 8.230 nan 0.000 0.443 59 A N 0.988 123.802 122.820 -0.010 0.000 1.908 59 A HA -0.225 4.096 4.320 0.002 0.000 0.218 59 A C 1.633 179.214 177.584 -0.005 0.000 1.181 59 A CA 2.032 54.065 52.037 -0.007 0.000 0.627 59 A CB -0.622 18.374 19.000 -0.007 0.000 0.818 59 A HN 0.955 nan 8.150 nan 0.000 0.445 60 D N -2.029 118.368 120.400 -0.005 0.000 2.378 60 D HA 0.219 4.861 4.640 0.002 0.000 0.227 60 D C 1.180 177.479 176.300 -0.001 0.000 1.012 60 D CA 1.323 55.321 54.000 -0.002 0.000 0.905 60 D CB -0.488 40.311 40.800 -0.002 0.000 0.895 60 D HN 0.891 nan 8.370 nan 0.000 0.532 61 G N -0.624 108.174 108.800 -0.003 0.000 2.253 61 G HA2 -0.240 3.721 3.960 0.002 0.000 0.209 61 G HA3 -0.240 3.721 3.960 0.002 0.000 0.209 61 G C 0.260 175.158 174.900 -0.003 0.000 0.997 61 G CA -0.023 45.077 45.100 -0.001 0.000 0.640 61 G HN 0.454 nan 8.290 nan 0.000 0.496 62 Q N -0.065 119.730 119.800 -0.008 0.000 2.407 62 Q HA 0.748 5.089 4.340 0.002 0.000 0.214 62 Q C 0.234 176.214 176.000 -0.033 0.000 1.043 62 Q CA 0.201 55.994 55.803 -0.017 0.000 0.983 62 Q CB 0.605 29.332 28.738 -0.019 0.000 1.211 62 Q HN 0.487 nan 8.270 nan 0.000 0.564 63 M N -0.271 119.295 119.600 -0.057 0.000 2.446 63 M HA 0.628 5.110 4.480 0.002 0.000 0.294 63 M C -0.544 175.672 176.300 -0.140 0.000 1.158 63 M CA -0.628 54.621 55.300 -0.085 0.000 0.899 63 M CB 2.717 35.266 32.600 -0.086 0.000 1.687 63 M HN 0.733 nan 8.290 nan 0.000 0.455 64 G N 0.818 109.529 108.800 -0.148 0.000 2.690 64 G HA2 0.742 4.704 3.960 0.002 0.000 0.291 64 G HA3 0.742 4.704 3.960 0.002 0.000 0.291 64 G C -2.197 172.627 174.900 -0.127 0.000 1.403 64 G CA -0.422 44.586 45.100 -0.155 0.000 0.864 64 G HN 0.532 nan 8.290 nan 0.000 0.480 65 Y N -0.592 119.754 120.300 0.077 0.000 2.432 65 Y HA 0.719 5.270 4.550 0.002 0.000 0.322 65 Y C 0.958 176.895 175.900 0.063 0.000 1.246 65 Y CA 0.208 58.391 58.100 0.138 0.000 1.268 65 Y CB 2.348 40.929 38.460 0.203 0.000 1.276 65 Y HN 0.806 nan 8.280 nan 0.000 0.499 66 G N -0.281 108.684 108.800 0.275 0.000 2.703 66 G HA2 0.373 4.334 3.960 0.002 0.000 0.294 66 G HA3 0.373 4.334 3.960 0.002 0.000 0.294 66 G C -1.100 173.955 174.900 0.258 0.000 1.451 66 G CA -0.690 44.487 45.100 0.130 0.000 0.869 66 G HN 0.351 nan 8.290 nan 0.000 0.516 67 F N 0.109 120.193 119.950 0.223 0.000 2.661 67 F HA 0.284 4.812 4.527 0.002 0.000 0.298 67 F C 1.285 177.264 175.800 0.299 0.000 1.137 67 F CA 0.233 58.365 58.000 0.220 0.000 1.454 67 F CB 0.199 39.277 39.000 0.131 0.000 1.103 67 F HN 0.340 nan 8.300 nan 0.000 0.577 68 E N -0.704 119.719 120.200 0.370 0.000 2.331 68 E HA 0.211 4.562 4.350 0.002 0.000 0.275 68 E C -0.605 175.906 176.600 -0.150 0.000 0.895 68 E CA -0.924 55.539 56.400 0.104 0.000 0.753 68 E CB 2.153 31.904 29.700 0.086 0.000 1.216 68 E HN -0.121 nan 8.360 nan 0.000 0.434 69 K N 0.501 120.572 120.400 -0.548 0.000 2.447 69 K HA 0.147 4.468 4.320 0.002 0.000 0.281 69 K C 0.812 177.296 176.600 -0.192 0.000 1.031 69 K CA 1.309 57.319 56.287 -0.462 0.000 1.019 69 K CB 0.352 32.523 32.500 -0.548 0.000 0.918 69 K HN 0.831 nan 8.250 nan 0.000 0.476 70 G N 3.171 111.902 108.800 -0.114 0.000 2.176 70 G HA2 -0.288 3.674 3.960 0.002 0.000 0.253 70 G HA3 -0.288 3.674 3.960 0.002 0.000 0.253 70 G C 0.304 175.187 174.900 -0.028 0.000 0.979 70 G CA 0.211 45.276 45.100 -0.060 0.000 0.641 70 G HN 0.625 nan 8.290 nan 0.000 0.530 71 K N 0.484 120.875 120.400 -0.014 0.000 3.084 71 K HA 0.606 4.927 4.320 0.002 0.000 0.210 71 K C 0.702 177.317 176.600 0.026 0.000 1.137 71 K CA 0.262 56.558 56.287 0.015 0.000 1.010 71 K CB 0.850 33.372 32.500 0.036 0.000 0.806 71 K HN 0.523 nan 8.250 nan 0.000 0.460 72 A N 1.193 124.026 122.820 0.021 0.000 2.401 72 A HA 0.408 4.729 4.320 0.002 0.000 0.259 72 A C 0.224 177.814 177.584 0.009 0.000 1.103 72 A CA -0.179 51.876 52.037 0.030 0.000 0.789 72 A CB 0.366 19.380 19.000 0.024 0.000 1.035 72 A HN 0.330 nan 8.150 nan 0.000 0.491 73 S N 0.473 116.177 115.700 0.007 0.000 2.634 73 S HA 0.769 5.240 4.470 0.002 0.000 0.296 73 S C -0.892 173.684 174.600 -0.040 0.000 1.104 73 S CA -0.715 57.480 58.200 -0.009 0.000 0.920 73 S CB 1.710 64.909 63.200 -0.002 0.000 1.111 73 S HN 0.878 nan 8.310 nan 0.000 0.493 74 V N 2.699 122.575 119.914 -0.063 0.000 2.482 74 V HA 0.491 4.613 4.120 0.002 0.000 0.295 74 V C -2.317 173.750 176.094 -0.046 0.000 1.026 74 V CA -1.618 60.590 62.300 -0.154 0.000 0.856 74 V CB 1.306 33.021 31.823 -0.179 0.000 1.001 74 V HN 0.889 nan 8.190 nan 0.000 0.424 75 P HA 0.183 nan 4.420 nan 0.000 0.270 75 P C 0.481 177.759 177.300 -0.037 0.000 1.223 75 P CA 0.179 63.236 63.100 -0.072 0.000 0.785 75 P CB 0.706 32.486 31.700 0.134 0.000 0.923 76 G N 1.690 110.492 108.800 0.003 0.000 2.716 76 G HA2 0.260 4.221 3.960 0.002 0.000 0.251 76 G HA3 0.260 4.221 3.960 0.002 0.000 0.251 76 G C -2.269 172.676 174.900 0.075 0.000 1.224 76 G CA -0.824 44.359 45.100 0.138 0.000 0.891 76 G HN 0.430 nan 8.290 nan 0.000 0.561 77 P HA 0.110 nan 4.420 nan 0.000 0.272 77 P C -0.288 177.041 177.300 0.049 0.000 1.223 77 P CA -0.587 62.410 63.100 -0.171 0.000 0.784 77 P CB 0.997 32.199 31.700 -0.831 0.000 0.923 78 L N 3.099 124.381 121.223 0.099 0.000 2.418 78 L HA 0.231 4.572 4.340 0.002 0.000 0.274 78 L C -0.249 176.797 176.870 0.292 0.000 1.135 78 L CA 0.096 55.044 54.840 0.180 0.000 0.870 78 L CB -0.778 41.346 42.059 0.109 0.000 1.154 78 L HN 0.202 nan 8.230 nan 0.000 0.462 79 I N 5.114 125.882 120.570 0.331 0.000 2.377 79 I HA 0.421 4.592 4.170 0.002 0.000 0.293 79 I C -0.222 176.021 176.117 0.209 0.000 0.987 79 I CA -0.424 61.064 61.300 0.313 0.000 1.185 79 I CB 1.584 39.791 38.000 0.344 0.000 1.341 79 I HN 0.651 nan 8.210 nan 0.000 0.455 80 E N 6.379 126.665 120.200 0.143 0.000 2.275 80 E HA 0.670 5.022 4.350 0.002 0.000 0.270 80 E C -1.627 175.005 176.600 0.054 0.000 0.882 80 E CA -0.654 55.795 56.400 0.083 0.000 0.758 80 E CB 2.375 32.108 29.700 0.055 0.000 1.195 80 E HN 0.448 nan 8.360 nan 0.000 0.419 81 V N 0.930 120.867 119.914 0.039 0.000 3.188 81 V HA 0.648 4.769 4.120 0.002 0.000 0.305 81 V C -1.085 175.009 176.094 0.001 0.000 1.232 81 V CA -1.141 61.170 62.300 0.019 0.000 1.043 81 V CB 2.031 33.871 31.823 0.029 0.000 1.068 81 V HN 0.634 nan 8.190 nan 0.000 0.439 82 N N 0.788 119.483 118.700 -0.009 0.000 2.492 82 N HA 0.379 5.120 4.740 0.002 0.000 0.289 82 N C -0.394 175.100 175.510 -0.026 0.000 1.133 82 N CA -0.487 52.553 53.050 -0.018 0.000 0.961 82 N CB 1.225 39.703 38.487 -0.015 0.000 1.186 82 N HN 0.853 nan 8.380 nan 0.000 0.493 83 E N -0.060 120.118 120.200 -0.036 0.000 2.465 83 E HA 0.167 4.518 4.350 0.002 0.000 0.260 83 E C 0.720 177.294 176.600 -0.043 0.000 0.980 83 E CA 0.655 57.019 56.400 -0.059 0.000 0.927 83 E CB 0.214 29.870 29.700 -0.074 0.000 0.934 83 E HN 0.845 nan 8.360 nan 0.000 0.459 84 G N 3.456 112.231 108.800 -0.042 0.000 2.213 84 G HA2 -0.205 3.756 3.960 0.002 0.000 0.226 84 G HA3 -0.205 3.756 3.960 0.002 0.000 0.226 84 G C -0.068 174.819 174.900 -0.021 0.000 0.992 84 G CA -0.111 44.977 45.100 -0.021 0.000 0.632 84 G HN 0.556 nan 8.290 nan 0.000 0.511 85 D N 1.256 121.639 120.400 -0.027 0.000 2.362 85 D HA 0.568 5.209 4.640 0.002 0.000 0.242 85 D C 0.552 176.821 176.300 -0.051 0.000 1.132 85 D CA 0.728 54.707 54.000 -0.035 0.000 0.907 85 D CB 1.068 41.850 40.800 -0.031 0.000 1.195 85 D HN 0.131 nan 8.370 nan 0.000 0.429 86 T N 1.078 115.575 114.554 -0.095 0.000 2.885 86 T HA 0.564 4.916 4.350 0.002 0.000 0.285 86 T C -0.737 173.800 174.700 -0.272 0.000 1.019 86 T CA -0.624 61.368 62.100 -0.179 0.000 1.010 86 T CB 1.297 70.023 68.868 -0.237 0.000 1.022 86 T HN 0.091 nan 8.240 nan 0.000 0.466 87 L N 3.315 124.330 121.223 -0.347 0.000 2.441 87 L HA 0.396 4.737 4.340 0.002 0.000 0.270 87 L C -1.258 175.288 176.870 -0.540 0.000 0.973 87 L CA -0.458 54.164 54.840 -0.364 0.000 0.842 87 L CB 1.084 43.036 42.059 -0.178 0.000 1.239 87 L HN 0.667 nan 8.230 nan 0.000 0.406 88 H N 6.646 125.499 119.070 -0.361 0.000 2.597 88 H HA 0.446 5.004 4.556 0.002 0.000 0.303 88 H C -0.522 174.630 175.328 -0.293 0.000 1.057 88 H CA -0.255 55.598 56.048 -0.326 0.000 1.261 88 H CB 1.362 30.907 29.762 -0.363 0.000 1.397 88 H HN 0.499 nan 8.280 nan 0.000 0.461 89 I N 2.601 123.031 120.570 -0.232 0.000 2.321 89 I HA 0.072 4.243 4.170 0.002 0.000 0.291 89 I C 0.710 176.782 176.117 -0.076 0.000 0.998 89 I CA -0.327 60.835 61.300 -0.231 0.000 1.227 89 I CB 1.427 39.149 38.000 -0.463 0.000 1.368 89 I HN 0.437 nan 8.210 nan 0.000 0.466 90 E N 7.063 127.233 120.200 -0.050 0.000 2.001 90 E HA 0.174 4.525 4.350 0.002 0.000 0.279 90 E C -1.424 175.144 176.600 -0.054 0.000 1.045 90 E CA -0.524 55.848 56.400 -0.046 0.000 0.833 90 E CB 0.694 30.358 29.700 -0.060 0.000 1.077 90 E HN 0.386 nan 8.360 nan 0.000 0.397 91 F N 3.504 123.369 119.950 -0.142 0.000 2.420 91 F HA 0.376 4.904 4.527 0.002 0.000 0.342 91 F C -0.762 174.970 175.800 -0.113 0.000 1.113 91 F CA -0.384 57.551 58.000 -0.108 0.000 1.059 91 F CB 1.672 40.742 39.000 0.117 0.000 1.128 91 F HN 0.106 nan 8.300 nan 0.000 0.475 92 T N 5.563 119.561 114.554 -0.925 0.000 2.812 92 T HA 0.196 4.547 4.350 0.002 0.000 0.282 92 T C -0.897 173.328 174.700 -0.792 0.000 0.990 92 T CA -0.702 61.002 62.100 -0.659 0.000 0.960 92 T CB 0.753 69.448 68.868 -0.289 0.000 0.948 92 T HN 0.547 nan 8.240 nan 0.000 0.438 93 N N 2.132 120.502 118.700 -0.550 0.000 2.420 93 N HA 0.137 4.878 4.740 0.002 0.000 0.249 93 N C 1.044 176.493 175.510 -0.102 0.000 1.033 93 N CA -0.382 52.498 53.050 -0.283 0.000 0.944 93 N CB 1.038 39.487 38.487 -0.064 0.000 1.113 93 N HN 0.665 nan 8.380 nan 0.000 0.502 94 T N 0.817 115.347 114.554 -0.040 0.000 3.122 94 T HA 0.249 4.601 4.350 0.002 0.000 0.250 94 T C 0.863 175.563 174.700 0.001 0.000 1.067 94 T CA -0.111 61.987 62.100 -0.002 0.000 0.966 94 T CB -0.230 68.650 68.868 0.020 0.000 1.002 94 T HN 0.356 nan 8.240 nan 0.000 0.542 95 M N 2.443 122.047 119.600 0.006 0.000 2.371 95 M HA 0.321 4.803 4.480 0.002 0.000 0.301 95 M C 0.828 177.136 176.300 0.015 0.000 1.173 95 M CA -0.703 54.605 55.300 0.013 0.000 1.020 95 M CB 0.975 33.588 32.600 0.022 0.000 1.490 95 M HN 0.104 nan 8.290 nan 0.000 0.485 96 D N 0.409 120.818 120.400 0.014 0.000 2.319 96 D HA 0.110 4.751 4.640 0.002 0.000 0.230 96 D C 0.033 176.347 176.300 0.023 0.000 1.094 96 D CA 0.127 54.136 54.000 0.015 0.000 0.856 96 D CB -0.492 40.315 40.800 0.011 0.000 0.915 96 D HN 0.331 nan 8.370 nan 0.000 0.517 97 V N -3.573 116.360 119.914 0.031 0.000 3.074 97 V HA 0.584 4.705 4.120 0.002 0.000 0.314 97 V C -0.060 176.069 176.094 0.058 0.000 1.117 97 V CA -1.542 60.782 62.300 0.041 0.000 1.014 97 V CB 1.792 33.639 31.823 0.041 0.000 1.057 97 V HN -0.188 nan 8.190 nan 0.000 0.438 98 R N 1.282 121.821 120.500 0.065 0.000 2.623 98 R HA 0.658 4.999 4.340 0.002 0.000 0.271 98 R C -0.011 176.363 176.300 0.124 0.000 1.043 98 R CA 0.608 56.763 56.100 0.091 0.000 1.083 98 R CB 0.782 31.131 30.300 0.081 0.000 0.974 98 R HN 1.180 nan 8.270 nan 0.000 0.436 99 A N 1.130 124.062 122.820 0.187 0.000 2.594 99 A HA 0.675 4.996 4.320 0.002 0.000 0.291 99 A C -0.873 176.915 177.584 0.340 0.000 1.105 99 A CA -0.579 51.609 52.037 0.252 0.000 0.694 99 A CB 1.957 21.133 19.000 0.292 0.000 1.291 99 A HN 0.749 nan 8.150 nan 0.000 0.410 100 S N -0.794 115.072 115.700 0.277 0.000 2.776 100 S HA 0.827 5.298 4.470 0.002 0.000 0.292 100 S C -1.792 172.742 174.600 -0.109 0.000 1.187 100 S CA -0.596 57.699 58.200 0.158 0.000 0.834 100 S CB 1.286 64.574 63.200 0.146 0.000 1.199 100 S HN 1.658 nan 8.310 nan 0.000 0.514 101 L N 1.763 122.737 121.223 -0.415 0.000 2.446 101 L HA 0.617 4.958 4.340 0.002 0.000 0.268 101 L C -1.446 175.138 176.870 -0.477 0.000 0.975 101 L CA -0.084 54.417 54.840 -0.565 0.000 0.848 101 L CB 1.522 42.934 42.059 -1.079 0.000 1.225 101 L HN 1.036 nan 8.230 nan 0.000 0.410 102 H N 3.206 122.046 119.070 -0.384 0.000 2.489 102 H HA 0.753 5.310 4.556 0.002 0.000 0.343 102 H C -1.516 173.537 175.328 -0.459 0.000 1.086 102 H CA -0.472 55.296 56.048 -0.466 0.000 1.198 102 H CB 1.878 31.415 29.762 -0.375 0.000 1.490 102 H HN 0.401 nan 8.280 nan 0.000 0.504 103 V N 6.422 125.617 119.914 -1.199 0.000 2.628 103 V HA 0.313 4.435 4.120 0.002 0.000 0.306 103 V C -0.513 174.987 176.094 -0.990 0.000 1.045 103 V CA -0.502 61.159 62.300 -1.064 0.000 0.905 103 V CB 1.391 32.187 31.823 -1.711 0.000 0.997 103 V HN 0.931 nan 8.190 nan 0.000 0.436 104 H N 3.676 122.317 119.070 -0.715 0.000 2.505 104 H HA 0.440 4.997 4.556 0.002 0.000 0.355 104 H C 1.169 176.080 175.328 -0.694 0.000 1.179 104 H CA 0.502 56.281 56.048 -0.449 0.000 1.343 104 H CB 1.805 31.463 29.762 -0.174 0.000 1.501 104 H HN 1.037 nan 8.280 nan 0.000 0.569 105 G N 1.244 109.526 108.800 -0.862 0.000 2.708 105 G HA2 -0.308 3.653 3.960 0.002 0.000 0.229 105 G HA3 -0.308 3.653 3.960 0.002 0.000 0.229 105 G C 0.013 174.214 174.900 -1.164 0.000 1.236 105 G CA 0.220 44.102 45.100 -2.030 0.000 0.749 105 G HN 0.392 nan 8.290 nan 0.000 0.515 106 L N 2.183 122.893 121.223 -0.856 0.000 2.439 106 L HA 0.478 4.819 4.340 0.002 0.000 0.261 106 L C -0.039 176.643 176.870 -0.313 0.000 1.153 106 L CA -0.365 54.161 54.840 -0.524 0.000 0.808 106 L CB 0.719 42.471 42.059 -0.511 0.000 1.126 106 L HN 0.177 nan 8.230 nan 0.000 0.460 107 D N 1.613 121.896 120.400 -0.195 0.000 2.338 107 D HA 0.246 4.887 4.640 0.002 0.000 0.255 107 D C -0.790 175.467 176.300 -0.072 0.000 1.237 107 D CA 0.350 54.236 54.000 -0.190 0.000 0.883 107 D CB 0.134 40.882 40.800 -0.086 0.000 1.087 107 D HN 0.334 nan 8.370 nan 0.000 0.485 108 Y N -1.190 119.047 120.300 -0.106 0.000 2.536 108 Y HA 0.572 5.123 4.550 0.002 0.000 0.347 108 Y C 0.211 176.109 175.900 -0.004 0.000 1.000 108 Y CA -1.348 56.749 58.100 -0.004 0.000 1.051 108 Y CB 1.103 39.572 38.460 0.015 0.000 1.259 108 Y HN 0.039 nan 8.280 nan 0.000 0.468 109 E N 1.500 121.798 120.200 0.162 0.000 2.314 109 E HA 0.157 4.509 4.350 0.002 0.000 0.262 109 E C 0.377 177.088 176.600 0.185 0.000 1.093 109 E CA -0.548 55.905 56.400 0.089 0.000 0.908 109 E CB 1.809 31.553 29.700 0.075 0.000 1.091 109 E HN 0.812 nan 8.360 nan 0.000 0.425 110 I N 1.758 122.391 120.570 0.105 0.000 2.248 110 I HA -0.301 3.870 4.170 0.002 0.000 0.248 110 I C 2.003 178.204 176.117 0.140 0.000 1.107 110 I CA 1.679 63.053 61.300 0.123 0.000 1.373 110 I CB -0.224 37.807 38.000 0.052 0.000 1.055 110 I HN 0.514 nan 8.210 nan 0.000 0.418 111 S N -1.581 114.189 115.700 0.117 0.000 2.469 111 S HA -0.068 4.404 4.470 0.002 0.000 0.238 111 S C 1.586 176.286 174.600 0.167 0.000 0.998 111 S CA 1.175 59.439 58.200 0.105 0.000 0.957 111 S CB -0.498 62.742 63.200 0.067 0.000 0.764 111 S HN 0.419 nan 8.310 nan 0.000 0.514 112 S N 2.008 117.864 115.700 0.259 0.000 2.588 112 S HA 0.132 4.603 4.470 0.002 0.000 0.245 112 S C 0.746 175.462 174.600 0.194 0.000 1.021 112 S CA -0.126 58.306 58.200 0.386 0.000 1.006 112 S CB 0.236 63.700 63.200 0.439 0.000 0.830 112 S HN 0.734 nan 8.310 nan 0.000 0.468 113 D N 1.248 121.742 120.400 0.156 0.000 2.349 113 D HA 0.086 4.727 4.640 0.002 0.000 0.215 113 D C 1.350 177.614 176.300 -0.059 0.000 1.016 113 D CA 0.734 54.720 54.000 -0.024 0.000 0.870 113 D CB -0.426 40.498 40.800 0.206 0.000 0.917 113 D HN 0.393 nan 8.370 nan 0.000 0.524 114 G N 0.717 109.533 108.800 0.027 0.000 2.153 114 G HA2 -0.269 3.693 3.960 0.002 0.000 0.252 114 G HA3 -0.269 3.693 3.960 0.002 0.000 0.252 114 G C 0.419 175.281 174.900 -0.063 0.000 0.994 114 G CA 0.849 45.954 45.100 0.009 0.000 0.698 114 G HN 0.798 nan 8.290 nan 0.000 0.521 115 T N -3.136 111.335 114.554 -0.139 0.000 2.929 115 T HA 0.803 5.154 4.350 0.002 0.000 0.284 115 T C 1.549 176.207 174.700 -0.070 0.000 1.014 115 T CA 0.305 62.275 62.100 -0.216 0.000 1.051 115 T CB 1.988 70.632 68.868 -0.374 0.000 1.028 115 T HN 1.295 nan 8.240 nan 0.000 0.485 116 A N 2.842 125.631 122.820 -0.050 0.000 1.883 116 A HA -0.061 4.261 4.320 0.002 0.000 0.217 116 A C 2.311 179.882 177.584 -0.022 0.000 1.186 116 A CA 1.846 53.876 52.037 -0.012 0.000 0.624 116 A CB -1.020 17.979 19.000 -0.002 0.000 0.822 116 A HN 0.994 nan 8.150 nan 0.000 0.444 117 M N -0.218 119.354 119.600 -0.047 0.000 2.108 117 M HA -0.214 4.267 4.480 0.002 0.000 0.257 117 M C 0.397 176.684 176.300 -0.022 0.000 1.071 117 M CA 1.999 57.278 55.300 -0.035 0.000 1.093 117 M CB -0.348 32.221 32.600 -0.053 0.000 1.345 117 M HN 0.368 nan 8.290 nan 0.000 0.403 118 N N 0.763 119.448 118.700 -0.025 0.000 2.295 118 N HA 0.040 4.781 4.740 0.002 0.000 0.221 118 N C -0.365 175.153 175.510 0.012 0.000 1.129 118 N CA 0.204 53.253 53.050 -0.002 0.000 0.836 118 N CB 0.376 38.867 38.487 0.007 0.000 1.040 118 N HN 0.186 nan 8.380 nan 0.000 0.494 119 K N -0.826 119.580 120.400 0.010 0.000 3.071 119 K HA -0.143 4.178 4.320 0.002 0.000 0.265 119 K C 0.578 177.196 176.600 0.030 0.000 1.060 119 K CA 0.385 56.682 56.287 0.017 0.000 0.767 119 K CB -2.084 30.423 32.500 0.011 0.000 1.241 119 K HN 0.030 nan 8.250 nan 0.000 0.486 120 S N -0.337 115.392 115.700 0.049 0.000 2.559 120 S HA 0.025 4.497 4.470 0.002 0.000 0.226 120 S C 0.271 174.965 174.600 0.158 0.000 1.000 120 S CA 0.054 58.311 58.200 0.094 0.000 0.948 120 S CB 0.174 63.441 63.200 0.112 0.000 0.870 120 S HN 0.512 nan 8.310 nan 0.000 0.497 121 D N 0.357 120.832 120.400 0.124 0.000 2.507 121 D HA 0.392 5.033 4.640 0.002 0.000 0.280 121 D C -0.246 176.147 176.300 0.156 0.000 1.219 121 D CA -0.586 53.518 54.000 0.174 0.000 1.085 121 D CB 0.438 41.318 40.800 0.134 0.000 1.134 121 D HN -0.023 nan 8.370 nan 0.000 0.583 122 V N 0.333 120.360 119.914 0.188 0.000 2.668 122 V HA 0.188 4.309 4.120 0.002 0.000 0.304 122 V C -0.040 176.122 176.094 0.113 0.000 1.071 122 V CA -0.991 61.402 62.300 0.156 0.000 0.894 122 V CB 1.566 33.547 31.823 0.263 0.000 1.008 122 V HN 0.712 nan 8.190 nan 0.000 0.425 123 E N 5.125 125.362 120.200 0.062 0.000 2.408 123 E HA 0.220 4.571 4.350 0.002 0.000 0.259 123 E C -2.714 173.906 176.600 0.033 0.000 1.110 123 E CA -1.890 54.536 56.400 0.043 0.000 0.929 123 E CB 0.158 29.872 29.700 0.024 0.000 0.971 123 E HN 0.310 nan 8.360 nan 0.000 0.438 124 P HA 0.015 nan 4.420 nan 0.000 0.262 124 P C 0.717 178.018 177.300 0.002 0.000 1.182 124 P CA 1.778 64.888 63.100 0.017 0.000 0.761 124 P CB 0.243 31.953 31.700 0.017 0.000 0.795 125 G N 2.002 110.797 108.800 -0.009 0.000 2.196 125 G HA2 -0.221 3.740 3.960 0.002 0.000 0.268 125 G HA3 -0.221 3.740 3.960 0.002 0.000 0.268 125 G C 0.696 175.578 174.900 -0.030 0.000 0.975 125 G CA 0.146 45.236 45.100 -0.017 0.000 0.648 125 G HN 0.892 nan 8.290 nan 0.000 0.538 126 G N -1.418 107.362 108.800 -0.034 0.000 2.580 126 G HA2 0.617 4.578 3.960 0.002 0.000 0.278 126 G HA3 0.617 4.578 3.960 0.002 0.000 0.278 126 G C -0.295 174.557 174.900 -0.081 0.000 1.212 126 G CA 0.661 45.737 45.100 -0.040 0.000 0.939 126 G HN 0.626 nan 8.290 nan 0.000 0.513 127 T N -0.409 114.100 114.554 -0.075 0.000 2.909 127 T HA 0.689 5.040 4.350 0.002 0.000 0.299 127 T C -0.491 174.157 174.700 -0.087 0.000 1.073 127 T CA -0.529 61.509 62.100 -0.104 0.000 0.999 127 T CB 2.051 70.862 68.868 -0.096 0.000 1.098 127 T HN 0.602 nan 8.240 nan 0.000 0.477 128 R N 0.821 121.262 120.500 -0.098 0.000 2.643 128 R HA 0.509 4.850 4.340 0.002 0.000 0.269 128 R C -1.575 174.589 176.300 -0.227 0.000 1.037 128 R CA -0.523 55.466 56.100 -0.186 0.000 0.894 128 R CB 1.840 31.970 30.300 -0.283 0.000 1.238 128 R HN 0.648 nan 8.270 nan 0.000 0.459 129 T N 3.715 118.128 114.554 -0.235 0.000 2.753 129 T HA 0.351 4.702 4.350 0.002 0.000 0.297 129 T C -0.978 173.590 174.700 -0.220 0.000 0.981 129 T CA -0.164 61.835 62.100 -0.168 0.000 0.956 129 T CB -0.009 68.809 68.868 -0.085 0.000 0.936 129 T HN 0.237 nan 8.240 nan 0.000 0.463 130 Y N 1.696 121.935 120.300 -0.101 0.000 2.301 130 Y HA 0.441 4.992 4.550 0.002 0.000 0.325 130 Y C 1.261 177.032 175.900 -0.214 0.000 1.203 130 Y CA -0.520 57.486 58.100 -0.156 0.000 1.255 130 Y CB 1.075 39.358 38.460 -0.294 0.000 1.232 130 Y HN 0.421 nan 8.280 nan 0.000 0.501 131 T N 3.174 117.779 114.554 0.084 0.000 2.840 131 T HA 0.296 4.648 4.350 0.002 0.000 0.287 131 T C -1.400 173.420 174.700 0.200 0.000 0.991 131 T CA -0.667 61.440 62.100 0.011 0.000 0.964 131 T CB 0.292 69.228 68.868 0.113 0.000 0.954 131 T HN 0.334 nan 8.240 nan 0.000 0.438 132 W N 3.154 124.392 121.300 -0.103 0.000 2.632 132 W HA 0.638 5.299 4.660 0.002 0.000 0.328 132 W C 0.333 176.775 176.519 -0.128 0.000 1.044 132 W CA -1.342 55.950 57.345 -0.088 0.000 1.225 132 W CB 0.893 30.280 29.460 -0.121 0.000 1.396 132 W HN 0.447 nan 8.180 nan 0.000 0.499 133 R N 0.767 121.344 120.500 0.129 0.000 2.919 133 R HA 0.799 5.140 4.340 0.002 0.000 0.260 133 R C -0.227 176.079 176.300 0.009 0.000 1.067 133 R CA -0.847 55.271 56.100 0.030 0.000 1.003 133 R CB 2.119 32.424 30.300 0.009 0.000 1.192 133 R HN 0.426 nan 8.270 nan 0.000 0.488 134 T N -1.696 112.856 114.554 -0.002 0.000 2.900 134 T HA 0.442 4.793 4.350 0.002 0.000 0.303 134 T C -0.883 173.819 174.700 0.002 0.000 1.142 134 T CA -1.022 61.057 62.100 -0.036 0.000 1.007 134 T CB 1.820 70.644 68.868 -0.072 0.000 1.156 134 T HN 0.778 nan 8.240 nan 0.000 0.490 135 H N -0.252 118.776 119.070 -0.070 0.000 2.865 135 H HA 0.608 5.165 4.556 0.002 0.000 0.372 135 H C -1.121 174.167 175.328 -0.066 0.000 1.173 135 H CA -1.024 54.979 56.048 -0.074 0.000 1.147 135 H CB 1.421 31.126 29.762 -0.095 0.000 1.805 135 H HN 0.636 nan 8.280 nan 0.000 0.553 136 K N 1.541 121.915 120.400 -0.044 0.000 2.126 136 K HA 0.279 4.600 4.320 0.002 0.000 0.257 136 K C -2.315 174.245 176.600 -0.067 0.000 1.007 136 K CA -1.542 54.700 56.287 -0.076 0.000 0.928 136 K CB 0.593 33.071 32.500 -0.036 0.000 1.013 136 K HN 0.459 nan 8.250 nan 0.000 0.473 137 P HA 0.229 nan 4.420 nan 0.000 0.276 137 P C -0.434 176.514 177.300 -0.587 0.000 1.244 137 P CA -0.281 62.625 63.100 -0.323 0.000 0.801 137 P CB 1.169 32.797 31.700 -0.120 0.000 1.006 138 G N 0.257 108.352 108.800 -1.175 0.000 2.356 138 G HA2 0.257 4.218 3.960 0.002 0.000 0.294 138 G HA3 0.257 4.218 3.960 0.002 0.000 0.294 138 G C -1.293 173.063 174.900 -0.907 0.000 1.423 138 G CA -0.826 43.651 45.100 -1.038 0.000 0.806 138 G HN 0.326 nan 8.290 nan 0.000 0.527 139 R N 0.774 121.108 120.500 -0.277 0.000 2.442 139 R HA 0.245 4.586 4.340 0.002 0.000 0.291 139 R C 0.615 176.880 176.300 -0.060 0.000 1.069 139 R CA -0.173 55.939 56.100 0.020 0.000 1.022 139 R CB 0.796 31.198 30.300 0.169 0.000 0.976 139 R HN 0.485 nan 8.270 nan 0.000 0.443 140 R N 1.295 121.771 120.500 -0.040 0.000 2.637 140 R HA 0.010 4.351 4.340 0.002 0.000 0.269 140 R C 0.821 177.116 176.300 -0.009 0.000 1.089 140 R CA -0.762 55.311 56.100 -0.044 0.000 1.177 140 R CB 0.499 30.776 30.300 -0.039 0.000 1.091 140 R HN 0.511 nan 8.270 nan 0.000 0.540 141 D N 1.560 121.949 120.400 -0.018 0.000 2.133 141 D HA -0.192 4.449 4.640 0.002 0.000 0.195 141 D C 1.192 177.495 176.300 0.005 0.000 0.997 141 D CA 1.801 55.797 54.000 -0.006 0.000 0.840 141 D CB -0.336 40.456 40.800 -0.013 0.000 0.947 141 D HN 0.617 nan 8.370 nan 0.000 0.452 142 D N -0.772 119.631 120.400 0.005 0.000 2.392 142 D HA 0.020 4.661 4.640 0.002 0.000 0.228 142 D C 1.542 177.859 176.300 0.029 0.000 1.003 142 D CA 1.105 55.113 54.000 0.013 0.000 0.917 142 D CB -0.411 40.395 40.800 0.009 0.000 0.890 142 D HN 0.288 nan 8.370 nan 0.000 0.532 143 G N -0.324 108.500 108.800 0.040 0.000 2.205 143 G HA2 -0.306 3.656 3.960 0.002 0.000 0.261 143 G HA3 -0.306 3.656 3.960 0.002 0.000 0.261 143 G C 0.581 175.541 174.900 0.100 0.000 0.980 143 G CA 0.788 45.928 45.100 0.066 0.000 0.632 143 G HN 0.840 nan 8.290 nan 0.000 0.533 144 T N -2.472 112.136 114.554 0.090 0.000 2.788 144 T HA 0.437 4.789 4.350 0.002 0.000 0.287 144 T C 0.159 174.978 174.700 0.198 0.000 1.007 144 T CA -0.106 62.072 62.100 0.130 0.000 1.005 144 T CB 1.715 70.635 68.868 0.086 0.000 1.012 144 T HN 0.686 nan 8.240 nan 0.000 0.530 145 W N 2.304 123.614 121.300 0.016 0.000 2.329 145 W HA 0.406 5.067 4.660 0.002 0.000 0.312 145 W C -0.078 176.462 176.519 0.035 0.000 1.054 145 W CA -1.011 56.349 57.345 0.024 0.000 1.245 145 W CB 0.973 30.449 29.460 0.026 0.000 1.255 145 W HN 0.762 nan 8.180 nan 0.000 0.436 146 R N 7.239 127.514 120.500 -0.374 0.000 2.316 146 R HA 0.100 4.442 4.340 0.002 0.000 0.314 146 R C -1.485 174.628 176.300 -0.311 0.000 1.069 146 R CA -0.847 55.087 56.100 -0.277 0.000 0.959 146 R CB 1.134 31.270 30.300 -0.274 0.000 0.987 146 R HN 0.216 nan 8.270 nan 0.000 0.446 147 P HA -0.120 nan 4.420 nan 0.000 0.216 147 P C -0.128 177.216 177.300 0.074 0.000 1.154 147 P CA 1.541 64.721 63.100 0.132 0.000 0.865 147 P CB 0.073 31.877 31.700 0.172 0.000 0.789 148 G N -2.088 106.719 108.800 0.012 0.000 2.692 148 G HA2 -0.139 3.822 3.960 0.002 0.000 0.686 148 G HA3 -0.139 3.822 3.960 0.002 0.000 0.686 148 G C 0.591 175.280 174.900 -0.351 0.000 1.243 148 G CA -0.207 44.697 45.100 -0.326 0.000 0.782 148 G HN 0.022 nan 8.290 nan 0.000 0.625 149 S N 0.439 115.821 115.700 -0.530 0.000 2.562 149 S HA 0.400 4.871 4.470 0.002 0.000 0.221 149 S C 1.689 176.356 174.600 0.112 0.000 0.975 149 S CA 1.050 59.117 58.200 -0.222 0.000 0.918 149 S CB 0.027 63.052 63.200 -0.292 0.000 0.772 149 S HN 1.847 nan 8.310 nan 0.000 0.531 150 A N 1.375 124.228 122.820 0.055 0.000 2.540 150 A HA 0.566 4.887 4.320 0.002 0.000 0.239 150 A C 0.849 178.502 177.584 0.115 0.000 1.061 150 A CA 0.621 52.700 52.037 0.071 0.000 0.758 150 A CB -0.325 18.670 19.000 -0.008 0.000 0.991 150 A HN 0.569 nan 8.150 nan 0.000 0.502 151 G N 0.162 108.923 108.800 -0.066 0.000 2.337 151 G HA2 0.404 4.365 3.960 0.002 0.000 0.298 151 G HA3 0.404 4.365 3.960 0.002 0.000 0.298 151 G C -1.613 172.844 174.900 -0.738 0.000 1.335 151 G CA -0.897 43.926 45.100 -0.462 0.000 0.875 151 G HN 0.614 nan 8.290 nan 0.000 0.579 152 Y N 0.209 120.107 120.300 -0.671 0.000 2.385 152 Y HA 0.634 5.185 4.550 0.002 0.000 0.341 152 Y C 0.217 175.784 175.900 -0.554 0.000 0.965 152 Y CA -0.181 57.641 58.100 -0.462 0.000 1.180 152 Y CB 0.922 39.163 38.460 -0.365 0.000 1.139 152 Y HN 0.584 nan 8.280 nan 0.000 0.502 153 W N 1.385 122.739 121.300 0.090 0.000 3.307 153 W HA 0.636 5.298 4.660 0.002 0.000 0.325 153 W C -0.591 176.012 176.519 0.139 0.000 1.255 153 W CA -0.747 56.655 57.345 0.095 0.000 1.006 153 W CB 1.246 30.702 29.460 -0.005 0.000 1.608 153 W HN 0.550 nan 8.180 nan 0.000 0.620 154 H N -1.789 117.407 119.070 0.210 0.000 2.981 154 H HA 0.573 5.131 4.556 0.002 0.000 0.327 154 H C -1.669 173.715 175.328 0.093 0.000 1.342 154 H CA -1.419 54.656 56.048 0.045 0.000 1.123 154 H CB 1.529 31.257 29.762 -0.058 0.000 1.851 154 H HN 0.435 nan 8.280 nan 0.000 0.531 155 Y N -0.563 119.803 120.300 0.110 0.000 2.545 155 Y HA 0.805 5.357 4.550 0.002 0.000 0.348 155 Y C -0.759 175.283 175.900 0.238 0.000 1.002 155 Y CA -0.967 57.114 58.100 -0.032 0.000 1.039 155 Y CB 1.524 39.928 38.460 -0.093 0.000 1.271 155 Y HN 1.205 nan 8.280 nan 0.000 0.467 156 H N -1.389 117.874 119.070 0.322 0.000 2.932 156 H HA 0.456 5.013 4.556 0.002 0.000 0.307 156 H C -2.011 173.538 175.328 0.368 0.000 1.391 156 H CA -1.249 55.026 56.048 0.378 0.000 1.130 156 H CB 1.149 31.072 29.762 0.268 0.000 1.836 156 H HN 0.717 nan 8.280 nan 0.000 0.522 157 D N -0.946 119.730 120.400 0.461 0.000 2.341 157 D HA 0.095 4.736 4.640 0.002 0.000 0.245 157 D C 0.018 176.477 176.300 0.265 0.000 1.106 157 D CA -0.126 54.060 54.000 0.309 0.000 0.905 157 D CB 0.633 41.579 40.800 0.243 0.000 1.202 157 D HN 0.687 nan 8.370 nan 0.000 0.426 158 H N 3.009 122.137 119.070 0.096 0.000 2.662 158 H HA 0.301 4.859 4.556 0.002 0.000 0.268 158 H C -0.076 175.265 175.328 0.022 0.000 1.152 158 H CA 0.112 56.187 56.048 0.044 0.000 1.072 158 H CB 0.599 30.289 29.762 -0.120 0.000 1.660 158 H HN 0.293 nan 8.280 nan 0.000 0.584 159 V N -0.155 119.856 119.914 0.162 0.000 3.289 159 V HA 0.066 4.187 4.120 0.002 0.000 0.262 159 V C 0.173 176.324 176.094 0.095 0.000 1.707 159 V CA 0.055 62.428 62.300 0.122 0.000 1.024 159 V CB 1.395 33.292 31.823 0.123 0.000 0.871 159 V HN -0.033 nan 8.190 nan 0.000 0.397 160 V N 1.853 121.824 119.914 0.096 0.000 2.530 160 V HA 0.595 4.716 4.120 0.002 0.000 0.282 160 V C 1.566 177.698 176.094 0.063 0.000 1.048 160 V CA 1.380 63.725 62.300 0.075 0.000 0.997 160 V CB 0.291 32.155 31.823 0.068 0.000 0.987 160 V HN 0.648 nan 8.190 nan 0.000 0.477 161 G N 4.514 113.346 108.800 0.054 0.000 2.708 161 G HA2 -0.261 3.701 3.960 0.002 0.000 0.229 161 G HA3 -0.261 3.701 3.960 0.002 0.000 0.229 161 G C 0.446 175.378 174.900 0.052 0.000 1.236 161 G CA 0.861 45.989 45.100 0.048 0.000 0.749 161 G HN 1.433 nan 8.290 nan 0.000 0.515 162 T N -3.320 111.271 114.554 0.062 0.000 2.762 162 T HA 0.648 5.000 4.350 0.002 0.000 0.301 162 T C 0.420 175.159 174.700 0.066 0.000 1.299 162 T CA 0.406 62.549 62.100 0.072 0.000 1.005 162 T CB 1.597 70.524 68.868 0.098 0.000 1.377 162 T HN 0.127 nan 8.240 nan 0.000 0.504 163 E N -0.360 119.867 120.200 0.046 0.000 2.516 163 E HA -0.050 4.301 4.350 0.002 0.000 0.199 163 E C 0.560 177.055 176.600 -0.175 0.000 1.069 163 E CA 0.485 56.860 56.400 -0.042 0.000 0.876 163 E CB -0.129 29.512 29.700 -0.098 0.000 0.843 163 E HN 0.529 nan 8.360 nan 0.000 0.530 164 H N -0.771 118.341 119.070 0.070 0.000 2.528 164 H HA 0.186 4.744 4.556 0.002 0.000 0.282 164 H C 1.046 176.254 175.328 -0.200 0.000 1.097 164 H CA 0.461 56.441 56.048 -0.114 0.000 1.121 164 H CB 1.148 30.879 29.762 -0.052 0.000 1.590 164 H HN 0.261 nan 8.280 nan 0.000 0.553 165 G N 1.372 110.180 108.800 0.014 0.000 2.160 165 G HA2 -0.358 3.603 3.960 0.002 0.000 0.251 165 G HA3 -0.358 3.603 3.960 0.002 0.000 0.251 165 G C 1.247 176.177 174.900 0.051 0.000 1.008 165 G CA 0.843 45.974 45.100 0.051 0.000 0.724 165 G HN 0.385 nan 8.290 nan 0.000 0.514 166 T N 0.070 114.655 114.554 0.052 0.000 2.720 166 T HA -0.044 4.308 4.350 0.002 0.000 0.268 166 T C 2.577 177.297 174.700 0.034 0.000 1.037 166 T CA 2.349 64.470 62.100 0.036 0.000 1.144 166 T CB -0.411 68.481 68.868 0.040 0.000 0.864 166 T HN 0.937 nan 8.240 nan 0.000 0.444 167 G N 0.639 109.464 108.800 0.042 0.000 2.403 167 G HA2 0.038 3.999 3.960 0.002 0.000 0.216 167 G HA3 0.038 3.999 3.960 0.002 0.000 0.216 167 G C 1.700 176.624 174.900 0.041 0.000 1.154 167 G CA 0.875 45.999 45.100 0.039 0.000 0.784 167 G HN 0.561 nan 8.290 nan 0.000 0.538 168 G N 1.282 110.112 108.800 0.051 0.000 2.453 168 G HA2 -0.191 3.770 3.960 0.002 0.000 0.215 168 G HA3 -0.191 3.770 3.960 0.002 0.000 0.215 168 G C 1.776 176.711 174.900 0.058 0.000 1.201 168 G CA 0.922 46.054 45.100 0.052 0.000 0.784 168 G HN 0.416 nan 8.290 nan 0.000 0.545 169 I N 0.303 120.908 120.570 0.058 0.000 2.163 169 I HA -0.189 3.982 4.170 0.002 0.000 0.243 169 I C 2.829 179.004 176.117 0.097 0.000 1.085 169 I CA 1.495 62.811 61.300 0.027 0.000 1.347 169 I CB -0.270 37.620 38.000 -0.184 0.000 1.044 169 I HN 0.121 nan 8.210 nan 0.000 0.408 170 R N 1.168 121.704 120.500 0.060 0.000 2.103 170 R HA -0.201 4.140 4.340 0.002 0.000 0.242 170 R C 1.889 178.246 176.300 0.095 0.000 1.142 170 R CA 1.947 58.094 56.100 0.079 0.000 0.960 170 R CB -0.154 30.178 30.300 0.052 0.000 0.858 170 R HN 0.369 nan 8.270 nan 0.000 0.439 171 N N -1.163 117.574 118.700 0.061 0.000 2.457 171 N HA 0.024 4.765 4.740 0.002 0.000 0.180 171 N C 0.750 176.257 175.510 -0.005 0.000 1.050 171 N CA 1.315 54.381 53.050 0.027 0.000 0.906 171 N CB 1.016 39.504 38.487 0.002 0.000 0.968 171 N HN 0.532 nan 8.380 nan 0.000 0.445 172 G N -0.334 108.461 108.800 -0.007 0.000 2.198 172 G HA2 -0.159 3.803 3.960 0.002 0.000 0.156 172 G HA3 -0.159 3.803 3.960 0.002 0.000 0.156 172 G C -0.177 174.472 174.900 -0.419 0.000 1.012 172 G CA -0.548 44.396 45.100 -0.260 0.000 0.692 172 G HN 0.200 nan 8.290 nan 0.000 0.492 173 L N 2.077 123.214 121.223 -0.143 0.000 2.391 173 L HA 0.492 4.833 4.340 0.002 0.000 0.249 173 L C 0.202 177.277 176.870 0.342 0.000 1.308 173 L CA -0.590 54.204 54.840 -0.077 0.000 1.209 173 L CB -0.798 41.172 42.059 -0.148 0.000 1.401 173 L HN 0.407 nan 8.230 nan 0.000 0.416 174 Y N -0.893 119.590 120.300 0.305 0.000 2.552 174 Y HA 0.890 5.441 4.550 0.002 0.000 0.337 174 Y C -0.184 175.683 175.900 -0.057 0.000 1.094 174 Y CA -1.342 56.855 58.100 0.162 0.000 1.028 174 Y CB 1.338 39.836 38.460 0.062 0.000 1.321 174 Y HN 0.096 nan 8.280 nan 0.000 0.456 175 G N 1.121 109.649 108.800 -0.453 0.000 2.660 175 G HA2 0.696 4.657 3.960 0.002 0.000 0.290 175 G HA3 0.696 4.657 3.960 0.002 0.000 0.290 175 G C -3.644 170.846 174.900 -0.685 0.000 1.432 175 G CA -1.939 42.776 45.100 -0.641 0.000 0.807 175 G HN 0.480 nan 8.290 nan 0.000 0.485 176 P HA 0.630 nan 4.420 nan 0.000 0.287 176 P C -0.943 176.463 177.300 0.177 0.000 1.270 176 P CA -0.686 62.410 63.100 -0.006 0.000 0.844 176 P CB 2.428 34.118 31.700 -0.016 0.000 1.068 177 V N 3.338 123.381 119.914 0.216 0.000 2.686 177 V HA 0.434 4.555 4.120 0.002 0.000 0.306 177 V C 0.116 176.327 176.094 0.195 0.000 1.065 177 V CA -0.549 61.907 62.300 0.259 0.000 0.894 177 V CB 2.002 33.991 31.823 0.277 0.000 1.004 177 V HN 0.405 nan 8.190 nan 0.000 0.424 178 I N 4.234 124.877 120.570 0.120 0.000 2.433 178 I HA 0.598 4.769 4.170 0.002 0.000 0.292 178 I C -0.890 175.234 176.117 0.012 0.000 1.001 178 I CA -0.973 60.319 61.300 -0.013 0.000 1.119 178 I CB 2.230 40.177 38.000 -0.089 0.000 1.289 178 I HN 0.261 nan 8.210 nan 0.000 0.438 179 V N 6.212 126.121 119.914 -0.007 0.000 2.444 179 V HA 0.480 4.602 4.120 0.002 0.000 0.294 179 V C -0.027 176.022 176.094 -0.075 0.000 1.022 179 V CA -0.816 61.490 62.300 0.010 0.000 0.850 179 V CB 1.623 33.503 31.823 0.094 0.000 0.992 179 V HN 0.626 nan 8.190 nan 0.000 0.426 180 R N 3.106 123.565 120.500 -0.068 0.000 2.486 180 R HA 0.568 4.909 4.340 0.002 0.000 0.286 180 R C -0.158 176.113 176.300 -0.048 0.000 0.999 180 R CA -0.771 55.282 56.100 -0.079 0.000 0.993 180 R CB 1.950 32.215 30.300 -0.058 0.000 1.084 180 R HN 0.698 nan 8.270 nan 0.000 0.487 181 R N 1.316 121.793 120.500 -0.039 0.000 2.457 181 R HA 0.141 4.482 4.340 0.002 0.000 0.284 181 R C -0.213 176.085 176.300 -0.005 0.000 1.024 181 R CA -0.563 55.528 56.100 -0.014 0.000 1.025 181 R CB 0.967 31.269 30.300 0.004 0.000 1.063 181 R HN 0.498 nan 8.270 nan 0.000 0.493 182 K N 2.314 122.717 120.400 0.004 0.000 2.472 182 K HA 0.018 4.340 4.320 0.002 0.000 0.280 182 K C 0.354 176.963 176.600 0.015 0.000 1.028 182 K CA 1.312 57.604 56.287 0.009 0.000 1.045 182 K CB 0.165 32.673 32.500 0.014 0.000 0.902 182 K HN 0.836 nan 8.250 nan 0.000 0.478 183 G N 2.857 111.664 108.800 0.012 0.000 2.176 183 G HA2 -0.219 3.742 3.960 0.002 0.000 0.253 183 G HA3 -0.219 3.742 3.960 0.002 0.000 0.253 183 G C -0.368 174.540 174.900 0.014 0.000 0.979 183 G CA 0.183 45.292 45.100 0.015 0.000 0.641 183 G HN 0.755 nan 8.290 nan 0.000 0.530 184 D N 0.167 120.571 120.400 0.007 0.000 2.399 184 D HA 0.393 5.034 4.640 0.002 0.000 0.241 184 D C 0.958 177.263 176.300 0.008 0.000 1.133 184 D CA -0.037 53.966 54.000 0.005 0.000 0.890 184 D CB 1.393 42.184 40.800 -0.016 0.000 1.201 184 D HN 0.155 nan 8.370 nan 0.000 0.432 185 V N 3.525 123.449 119.914 0.018 0.000 2.470 185 V HA 0.084 4.206 4.120 0.002 0.000 0.276 185 V C 0.576 176.678 176.094 0.013 0.000 1.040 185 V CA -0.327 61.985 62.300 0.020 0.000 1.008 185 V CB 0.260 32.103 31.823 0.032 0.000 0.990 185 V HN 0.271 nan 8.190 nan 0.000 0.477 186 L N 8.269 129.496 121.223 0.007 0.000 2.334 186 L HA 0.485 4.827 4.340 0.002 0.000 0.277 186 L C -1.830 175.039 176.870 -0.003 0.000 1.075 186 L CA -1.532 53.307 54.840 -0.002 0.000 0.804 186 L CB 1.462 43.519 42.059 -0.004 0.000 1.174 186 L HN 0.471 nan 8.230 nan 0.000 0.438 187 P HA 0.200 nan 4.420 nan 0.000 0.281 187 P C -0.534 176.750 177.300 -0.026 0.000 1.281 187 P CA -0.508 62.575 63.100 -0.028 0.000 0.811 187 P CB 1.450 33.108 31.700 -0.070 0.000 1.154 188 D N -0.614 119.775 120.400 -0.019 0.000 2.120 188 D HA 0.080 4.721 4.640 0.002 0.000 0.202 188 D C 0.678 176.952 176.300 -0.043 0.000 0.972 188 D CA 1.321 55.315 54.000 -0.010 0.000 0.837 188 D CB 0.011 40.823 40.800 0.020 0.000 0.989 188 D HN 0.483 nan 8.370 nan 0.000 0.469 189 A N -0.428 122.334 122.820 -0.097 0.000 2.498 189 A HA 0.622 4.943 4.320 0.002 0.000 0.298 189 A C -0.746 176.611 177.584 -0.378 0.000 1.075 189 A CA -0.477 51.426 52.037 -0.222 0.000 0.714 189 A CB 1.943 20.805 19.000 -0.230 0.000 1.299 189 A HN -0.074 nan 8.150 nan 0.000 0.407 190 T N 2.486 116.762 114.554 -0.463 0.000 2.812 190 T HA 0.617 4.968 4.350 0.002 0.000 0.282 190 T C -0.955 173.366 174.700 -0.633 0.000 0.990 190 T CA -0.295 61.521 62.100 -0.473 0.000 0.960 190 T CB 0.514 69.236 68.868 -0.244 0.000 0.948 190 T HN 0.607 nan 8.240 nan 0.000 0.438 191 H N 1.160 119.992 119.070 -0.397 0.000 2.622 191 H HA 0.527 5.085 4.556 0.002 0.000 0.363 191 H C -0.426 174.587 175.328 -0.525 0.000 1.151 191 H CA -0.636 55.121 56.048 -0.485 0.000 1.184 191 H CB 1.936 31.092 29.762 -1.009 0.000 1.643 191 H HN 0.440 nan 8.280 nan 0.000 0.531 192 T N 3.406 117.836 114.554 -0.207 0.000 2.792 192 T HA 0.481 4.833 4.350 0.002 0.000 0.280 192 T C 0.529 175.129 174.700 -0.167 0.000 0.990 192 T CA -0.551 61.411 62.100 -0.229 0.000 0.960 192 T CB 0.534 69.343 68.868 -0.098 0.000 0.939 192 T HN 0.321 nan 8.240 nan 0.000 0.439 193 I N 3.310 123.671 120.570 -0.349 0.000 2.410 193 I HA 0.466 4.638 4.170 0.002 0.000 0.286 193 I C -0.703 175.206 176.117 -0.346 0.000 1.009 193 I CA -1.026 60.116 61.300 -0.263 0.000 1.111 193 I CB 1.806 39.537 38.000 -0.448 0.000 1.262 193 I HN 0.266 nan 8.210 nan 0.000 0.443 194 V N 6.287 126.126 119.914 -0.125 0.000 2.409 194 V HA 0.389 4.510 4.120 0.002 0.000 0.291 194 V C -0.475 175.638 176.094 0.032 0.000 1.020 194 V CA -0.596 61.587 62.300 -0.194 0.000 0.848 194 V CB 1.565 33.264 31.823 -0.206 0.000 0.990 194 V HN 0.343 nan 8.190 nan 0.000 0.430 195 F N 3.694 123.505 119.950 -0.231 0.000 2.413 195 F HA 0.445 4.973 4.527 0.002 0.000 0.359 195 F C 0.519 176.187 175.800 -0.221 0.000 1.122 195 F CA -1.089 56.749 58.000 -0.271 0.000 1.160 195 F CB 0.606 39.321 39.000 -0.475 0.000 1.146 195 F HN 0.494 nan 8.300 nan 0.000 0.514 196 N N 4.083 122.803 118.700 0.033 0.000 2.483 196 N HA 0.231 4.972 4.740 0.002 0.000 0.267 196 N C 0.040 175.617 175.510 0.113 0.000 0.998 196 N CA -0.093 52.983 53.050 0.043 0.000 0.918 196 N CB 0.704 39.187 38.487 -0.007 0.000 1.215 196 N HN 0.530 nan 8.380 nan 0.000 0.500 197 D N 1.318 121.853 120.400 0.225 0.000 3.584 197 D HA -0.282 4.360 4.640 0.002 0.000 0.153 197 D C 0.354 176.791 176.300 0.228 0.000 0.949 197 D CA 1.214 55.440 54.000 0.377 0.000 1.011 197 D CB -0.289 40.682 40.800 0.285 0.000 0.476 197 D HN 0.520 nan 8.370 nan 0.000 0.460 198 M N 1.268 120.880 119.600 0.020 0.000 2.853 198 M HA 0.141 4.622 4.480 0.002 0.000 0.274 198 M C 0.508 176.698 176.300 -0.184 0.000 1.289 198 M CA 0.296 55.464 55.300 -0.221 0.000 1.031 198 M CB -0.775 31.627 32.600 -0.329 0.000 1.352 198 M HN 0.385 nan 8.290 nan 0.000 0.485 199 T N -1.829 112.653 114.554 -0.120 0.000 2.906 199 T HA 0.748 5.099 4.350 0.002 0.000 0.295 199 T C -0.414 174.257 174.700 -0.048 0.000 1.075 199 T CA -0.741 61.310 62.100 -0.081 0.000 1.005 199 T CB 2.229 71.098 68.868 0.002 0.000 1.136 199 T HN 0.191 nan 8.240 nan 0.000 0.498 200 I N 2.795 123.377 120.570 0.019 0.000 2.321 200 I HA 0.337 4.509 4.170 0.002 0.000 0.291 200 I C -0.022 176.201 176.117 0.177 0.000 0.998 200 I CA -0.809 60.602 61.300 0.184 0.000 1.227 200 I CB 0.790 38.956 38.000 0.277 0.000 1.368 200 I HN 0.734 nan 8.210 nan 0.000 0.466 201 N N 4.532 123.364 118.700 0.222 0.000 2.708 201 N HA -0.266 4.476 4.740 0.002 0.000 0.249 201 N C 0.069 175.702 175.510 0.206 0.000 1.097 201 N CA 1.011 54.215 53.050 0.256 0.000 0.710 201 N CB -1.392 37.218 38.487 0.206 0.000 1.032 201 N HN 0.816 nan 8.380 nan 0.000 0.551 202 N N -2.219 116.598 118.700 0.194 0.000 2.782 202 N HA -0.218 4.523 4.740 0.002 0.000 0.251 202 N C -0.408 175.143 175.510 0.069 0.000 1.101 202 N CA 1.302 54.432 53.050 0.133 0.000 0.764 202 N CB -0.636 37.933 38.487 0.136 0.000 1.122 202 N HN 0.556 nan 8.380 nan 0.000 0.561 203 R N 0.229 120.762 120.500 0.055 0.000 2.532 203 R HA 0.390 4.731 4.340 0.002 0.000 0.272 203 R C 0.379 176.676 176.300 -0.005 0.000 1.032 203 R CA -0.763 55.350 56.100 0.022 0.000 1.089 203 R CB 0.591 30.903 30.300 0.020 0.000 1.098 203 R HN -0.103 nan 8.270 nan 0.000 0.526 204 K N 2.095 122.489 120.400 -0.011 0.000 2.380 204 K HA 0.083 4.404 4.320 0.002 0.000 0.267 204 K C -2.309 174.258 176.600 -0.055 0.000 0.990 204 K CA -1.308 54.965 56.287 -0.023 0.000 0.946 204 K CB 0.027 32.522 32.500 -0.008 0.000 0.937 204 K HN 0.261 nan 8.250 nan 0.000 0.491 205 P HA -0.041 nan 4.420 nan 0.000 0.265 205 P C -0.937 176.282 177.300 -0.135 0.000 1.187 205 P CA 0.557 63.529 63.100 -0.213 0.000 0.766 205 P CB 0.297 31.859 31.700 -0.231 0.000 0.820 206 H N -0.399 118.629 119.070 -0.070 0.000 2.791 206 H HA -0.124 4.433 4.556 0.002 0.000 0.302 206 H C 0.213 175.498 175.328 -0.073 0.000 1.198 206 H CA 1.432 57.432 56.048 -0.079 0.000 1.145 206 H CB -2.426 27.293 29.762 -0.072 0.000 1.385 206 H HN 0.550 nan 8.280 nan 0.000 0.409 207 T N -2.737 111.816 114.554 -0.001 0.000 3.487 207 T HA 0.520 4.871 4.350 0.002 0.000 0.287 207 T C 1.108 175.782 174.700 -0.043 0.000 1.004 207 T CA 0.667 62.758 62.100 -0.016 0.000 0.977 207 T CB 1.071 69.931 68.868 -0.012 0.000 1.180 207 T HN 1.091 nan 8.240 nan 0.000 0.490 208 G N 2.629 111.393 108.800 -0.059 0.000 2.512 208 G HA2 -0.100 3.861 3.960 0.002 0.000 0.240 208 G HA3 -0.100 3.861 3.960 0.002 0.000 0.240 208 G C -2.760 172.135 174.900 -0.009 0.000 1.246 208 G CA -0.434 44.621 45.100 -0.075 0.000 0.919 208 G HN 0.600 nan 8.290 nan 0.000 0.577 209 P HA 0.430 nan 4.420 nan 0.000 0.274 209 P C -1.019 176.090 177.300 -0.318 0.000 1.246 209 P CA -0.057 62.930 63.100 -0.188 0.000 0.795 209 P CB 0.773 32.312 31.700 -0.268 0.000 1.006 210 D N 0.347 120.463 120.400 -0.473 0.000 2.252 210 D HA 0.559 5.200 4.640 0.002 0.000 0.245 210 D C -0.418 175.468 176.300 -0.689 0.000 1.009 210 D CA 0.102 53.880 54.000 -0.370 0.000 0.870 210 D CB 0.827 41.529 40.800 -0.163 0.000 1.251 210 D HN 0.186 nan 8.370 nan 0.000 0.460 211 F N -0.039 119.959 119.950 0.081 0.000 2.611 211 F HA 0.437 4.965 4.527 0.002 0.000 0.324 211 F C 0.498 176.336 175.800 0.065 0.000 1.061 211 F CA -0.837 57.136 58.000 -0.044 0.000 0.954 211 F CB 1.850 40.673 39.000 -0.295 0.000 1.301 211 F HN -0.017 nan 8.300 nan 0.000 0.482 212 E N 0.738 121.088 120.200 0.251 0.000 2.293 212 E HA 0.804 5.155 4.350 0.002 0.000 0.270 212 E C -1.298 175.407 176.600 0.175 0.000 0.879 212 E CA -1.055 55.430 56.400 0.142 0.000 0.756 212 E CB 2.737 32.493 29.700 0.094 0.000 1.208 212 E HN 0.707 nan 8.360 nan 0.000 0.428 213 A N 1.538 124.388 122.820 0.050 0.000 2.593 213 A HA 0.706 5.027 4.320 0.002 0.000 0.290 213 A C -0.883 176.716 177.584 0.025 0.000 1.126 213 A CA -0.643 51.445 52.037 0.085 0.000 0.695 213 A CB 1.979 21.067 19.000 0.146 0.000 1.290 213 A HN 0.408 nan 8.150 nan 0.000 0.414 214 T N 0.903 115.493 114.554 0.059 0.000 2.867 214 T HA 0.474 4.825 4.350 0.002 0.000 0.282 214 T C 0.079 174.820 174.700 0.068 0.000 1.000 214 T CA -0.308 61.825 62.100 0.054 0.000 1.042 214 T CB 1.223 70.126 68.868 0.059 0.000 0.973 214 T HN 0.687 nan 8.240 nan 0.000 0.465 215 V N 3.222 123.180 119.914 0.073 0.000 2.678 215 V HA 0.228 4.349 4.120 0.002 0.000 0.304 215 V C 1.624 177.770 176.094 0.088 0.000 1.086 215 V CA 1.897 64.254 62.300 0.094 0.000 1.246 215 V CB -0.272 31.610 31.823 0.097 0.000 0.861 215 V HN 1.304 nan 8.190 nan 0.000 0.491 216 G N 3.666 112.525 108.800 0.100 0.000 2.232 216 G HA2 -0.173 3.788 3.960 0.002 0.000 0.226 216 G HA3 -0.173 3.788 3.960 0.002 0.000 0.226 216 G C -0.080 174.875 174.900 0.092 0.000 0.996 216 G CA -0.029 45.124 45.100 0.088 0.000 0.626 216 G HN 0.670 nan 8.290 nan 0.000 0.509 217 D N 0.464 120.926 120.400 0.104 0.000 2.382 217 D HA 0.361 5.002 4.640 0.002 0.000 0.245 217 D C 0.809 177.175 176.300 0.109 0.000 1.120 217 D CA -0.072 53.989 54.000 0.102 0.000 0.890 217 D CB 0.765 41.636 40.800 0.119 0.000 1.201 217 D HN 0.378 nan 8.370 nan 0.000 0.433 218 R N 1.801 122.347 120.500 0.077 0.000 2.248 218 R HA 0.291 4.632 4.340 0.002 0.000 0.337 218 R C -1.145 175.172 176.300 0.028 0.000 1.106 218 R CA -0.371 55.764 56.100 0.058 0.000 0.959 218 R CB 0.022 30.345 30.300 0.039 0.000 1.075 218 R HN 0.130 nan 8.270 nan 0.000 0.480 219 V N 4.161 124.090 119.914 0.026 0.000 2.435 219 V HA 0.252 4.374 4.120 0.002 0.000 0.290 219 V C -0.044 175.930 176.094 -0.199 0.000 1.030 219 V CA -0.665 61.606 62.300 -0.049 0.000 0.881 219 V CB 1.572 33.423 31.823 0.045 0.000 0.983 219 V HN 0.716 nan 8.190 nan 0.000 0.445 220 E N 4.548 124.568 120.200 -0.301 0.000 2.151 220 E HA 0.489 4.840 4.350 0.002 0.000 0.275 220 E C -1.343 174.859 176.600 -0.664 0.000 0.936 220 E CA -0.678 55.462 56.400 -0.433 0.000 0.777 220 E CB 1.227 30.762 29.700 -0.274 0.000 1.108 220 E HN 0.492 nan 8.360 nan 0.000 0.401 221 I N 4.788 124.712 120.570 -1.078 0.000 2.377 221 I HA 0.275 4.446 4.170 0.002 0.000 0.293 221 I C -0.361 174.994 176.117 -1.270 0.000 0.987 221 I CA -0.864 59.678 61.300 -1.264 0.000 1.185 221 I CB 1.415 38.344 38.000 -1.785 0.000 1.341 221 I HN 0.352 nan 8.210 nan 0.000 0.455 222 V N 6.928 126.277 119.914 -0.942 0.000 2.398 222 V HA 0.474 4.595 4.120 0.002 0.000 0.286 222 V C 0.116 175.652 176.094 -0.930 0.000 1.026 222 V CA -0.533 61.249 62.300 -0.864 0.000 0.868 222 V CB 2.019 33.575 31.823 -0.445 0.000 0.982 222 V HN 0.618 nan 8.190 nan 0.000 0.443 223 M N 6.808 125.705 119.600 -1.171 0.000 2.142 223 M HA 0.631 5.112 4.480 0.002 0.000 0.299 223 M C -1.510 174.196 176.300 -0.990 0.000 0.960 223 M CA -0.305 54.215 55.300 -1.301 0.000 0.920 223 M CB 1.342 32.706 32.600 -2.059 0.000 1.541 223 M HN 0.560 nan 8.290 nan 0.000 0.429 224 I N 2.744 122.861 120.570 -0.756 0.000 2.689 224 I HA 0.511 4.682 4.170 0.002 0.000 0.299 224 I C -0.210 175.559 176.117 -0.581 0.000 1.059 224 I CA -0.592 60.305 61.300 -0.673 0.000 1.055 224 I CB 2.715 40.316 38.000 -0.665 0.000 1.243 224 I HN 0.499 nan 8.210 nan 0.000 0.425 225 T N 3.125 117.357 114.554 -0.538 0.000 2.863 225 T HA 0.553 4.904 4.350 0.002 0.000 0.285 225 T C -0.869 173.535 174.700 -0.493 0.000 1.009 225 T CA -0.605 61.312 62.100 -0.305 0.000 0.989 225 T CB 1.214 70.076 68.868 -0.010 0.000 1.004 225 T HN 0.386 nan 8.240 nan 0.000 0.455 226 H N -0.157 118.834 119.070 -0.130 0.000 2.980 226 H HA 0.704 5.261 4.556 0.002 0.000 0.367 226 H C 0.514 175.826 175.328 -0.027 0.000 1.206 226 H CA 0.488 56.450 56.048 -0.144 0.000 1.126 226 H CB 1.915 31.502 29.762 -0.291 0.000 1.838 226 H HN 0.990 nan 8.280 nan 0.000 0.552 227 G N 1.546 110.424 108.800 0.131 0.000 2.594 227 G HA2 -0.200 3.762 3.960 0.002 0.000 0.217 227 G HA3 -0.200 3.762 3.960 0.002 0.000 0.217 227 G C 0.313 175.184 174.900 -0.047 0.000 1.163 227 G CA 0.131 45.256 45.100 0.042 0.000 1.074 227 G HN 0.482 nan 8.290 nan 0.000 0.589 228 E N -0.354 119.715 120.200 -0.219 0.000 2.413 228 E HA 0.252 4.603 4.350 0.002 0.000 0.203 228 E C -0.021 176.319 176.600 -0.433 0.000 0.957 228 E CA 0.593 56.735 56.400 -0.429 0.000 0.950 228 E CB 0.583 29.788 29.700 -0.825 0.000 0.957 228 E HN 0.454 nan 8.360 nan 0.000 0.497 229 Y N 0.317 120.633 120.300 0.026 0.000 2.420 229 Y HA 0.279 4.831 4.550 0.002 0.000 0.334 229 Y C 0.223 176.034 175.900 -0.148 0.000 1.094 229 Y CA -1.830 56.218 58.100 -0.086 0.000 1.126 229 Y CB 0.488 38.786 38.460 -0.270 0.000 1.217 229 Y HN -0.087 nan 8.280 nan 0.000 0.462 230 Y N 0.904 121.219 120.300 0.024 0.000 2.304 230 Y HA 0.577 5.128 4.550 0.002 0.000 0.327 230 Y C -0.568 175.207 175.900 -0.207 0.000 1.209 230 Y CA -0.585 57.510 58.100 -0.008 0.000 1.299 230 Y CB 0.590 39.074 38.460 0.040 0.000 1.249 230 Y HN 0.565 nan 8.280 nan 0.000 0.519 231 H N 0.985 120.151 119.070 0.160 0.000 2.931 231 H HA 0.444 5.001 4.556 0.002 0.000 0.331 231 H C -1.063 174.473 175.328 0.346 0.000 1.273 231 H CA -0.977 55.166 56.048 0.158 0.000 1.171 231 H CB 2.227 32.256 29.762 0.445 0.000 1.898 231 H HN 0.714 nan 8.280 nan 0.000 0.562 232 T N 1.817 116.686 114.554 0.525 0.000 2.985 232 T HA 0.213 4.565 4.350 0.002 0.000 0.315 232 T C -1.267 173.782 174.700 0.582 0.000 1.001 232 T CA -0.545 61.837 62.100 0.470 0.000 1.016 232 T CB -0.256 68.811 68.868 0.332 0.000 0.993 232 T HN 0.304 nan 8.240 nan 0.000 0.454 233 F N 5.686 125.922 119.950 0.477 0.000 2.445 233 F HA 0.545 5.074 4.527 0.002 0.000 0.359 233 F C -0.099 175.994 175.800 0.488 0.000 1.101 233 F CA -0.272 58.024 58.000 0.493 0.000 1.177 233 F CB 0.380 39.594 39.000 0.358 0.000 1.110 233 F HN 0.626 nan 8.300 nan 0.000 0.522 234 H N 6.806 125.607 119.070 -0.449 0.000 2.667 234 H HA 0.505 5.063 4.556 0.002 0.000 0.353 234 H C -1.429 173.676 175.328 -0.372 0.000 1.072 234 H CA -1.088 54.781 56.048 -0.297 0.000 1.214 234 H CB 1.202 30.882 29.762 -0.136 0.000 1.600 234 H HN 0.698 nan 8.280 nan 0.000 0.527 235 M N 4.468 123.815 119.600 -0.421 0.000 2.227 235 M HA 0.264 4.746 4.480 0.002 0.000 0.335 235 M C -0.324 175.852 176.300 -0.207 0.000 1.053 235 M CA -0.593 54.584 55.300 -0.205 0.000 0.973 235 M CB 1.488 34.168 32.600 0.134 0.000 1.623 235 M HN 0.645 nan 8.290 nan 0.000 0.434 236 H N 1.038 120.004 119.070 -0.173 0.000 2.848 236 H HA 0.109 4.666 4.556 0.002 0.000 0.341 236 H C 1.156 176.580 175.328 0.159 0.000 1.060 236 H CA 0.962 57.091 56.048 0.135 0.000 1.444 236 H CB 0.731 30.750 29.762 0.428 0.000 1.446 236 H HN 1.073 nan 8.280 nan 0.000 0.583 237 G N 2.346 111.134 108.800 -0.020 0.000 2.184 237 G HA2 -0.262 3.700 3.960 0.002 0.000 0.264 237 G HA3 -0.262 3.700 3.960 0.002 0.000 0.264 237 G C -0.273 174.100 174.900 -0.877 0.000 0.975 237 G CA 0.554 45.212 45.100 -0.736 0.000 0.642 237 G HN 0.812 nan 8.290 nan 0.000 0.536 238 H N -0.877 118.121 119.070 -0.120 0.000 2.980 238 H HA 0.837 5.394 4.556 0.002 0.000 0.367 238 H C 0.235 175.616 175.328 0.088 0.000 1.206 238 H CA -0.382 55.663 56.048 -0.004 0.000 1.126 238 H CB 1.409 31.218 29.762 0.077 0.000 1.838 238 H HN 0.582 nan 8.280 nan 0.000 0.552 239 R N 0.465 121.105 120.500 0.233 0.000 2.734 239 R HA 0.534 4.875 4.340 0.002 0.000 0.271 239 R C -1.905 174.488 176.300 0.155 0.000 1.021 239 R CA -1.126 54.999 56.100 0.043 0.000 0.893 239 R CB 2.020 32.242 30.300 -0.130 0.000 1.244 239 R HN 0.753 nan 8.270 nan 0.000 0.464 240 W N -0.476 120.706 121.300 -0.197 0.000 3.042 240 W HA 0.789 5.450 4.660 0.002 0.000 0.342 240 W C -1.619 174.820 176.519 -0.134 0.000 1.240 240 W CA -1.130 56.108 57.345 -0.179 0.000 1.166 240 W CB 0.916 30.149 29.460 -0.378 0.000 1.469 240 W HN 0.803 nan 8.180 nan 0.000 0.579 241 A N 1.524 124.398 122.820 0.090 0.000 2.363 241 A HA 0.305 4.626 4.320 0.002 0.000 0.270 241 A C -0.382 177.225 177.584 0.040 0.000 1.121 241 A CA -0.175 51.862 52.037 0.001 0.000 0.800 241 A CB 0.359 19.395 19.000 0.059 0.000 1.052 241 A HN 0.607 nan 8.150 nan 0.000 0.493 242 D N 1.676 122.027 120.400 -0.081 0.000 2.619 242 D HA 0.234 4.875 4.640 0.002 0.000 0.224 242 D C 0.019 176.319 176.300 -0.001 0.000 1.133 242 D CA 0.132 54.100 54.000 -0.052 0.000 1.017 242 D CB -0.380 40.333 40.800 -0.145 0.000 1.077 242 D HN 0.648 nan 8.370 nan 0.000 0.503 243 N N -0.608 118.131 118.700 0.065 0.000 3.387 243 N HA 0.219 4.960 4.740 0.002 0.000 0.322 243 N C 0.924 176.493 175.510 0.099 0.000 1.588 243 N CA -0.794 52.292 53.050 0.061 0.000 0.778 243 N CB 0.659 39.176 38.487 0.049 0.000 1.883 243 N HN -0.051 nan 8.380 nan 0.000 0.628 244 R N -0.959 119.593 120.500 0.086 0.000 2.080 244 R HA -0.133 4.209 4.340 0.002 0.000 0.236 244 R C 1.167 177.577 176.300 0.183 0.000 1.137 244 R CA 2.816 58.975 56.100 0.098 0.000 0.943 244 R CB -0.735 29.603 30.300 0.063 0.000 0.846 244 R HN 0.847 nan 8.270 nan 0.000 0.431 245 T N -4.164 110.496 114.554 0.176 0.000 3.065 245 T HA 0.236 4.587 4.350 0.002 0.000 0.252 245 T C 1.328 176.183 174.700 0.259 0.000 1.099 245 T CA 0.546 62.788 62.100 0.237 0.000 1.063 245 T CB 0.725 69.678 68.868 0.141 0.000 0.948 245 T HN 0.500 nan 8.240 nan 0.000 0.506 246 G N 1.958 110.903 108.800 0.242 0.000 2.176 246 G HA2 -0.220 3.741 3.960 0.002 0.000 0.253 246 G HA3 -0.220 3.741 3.960 0.002 0.000 0.253 246 G C 0.037 175.090 174.900 0.255 0.000 0.979 246 G CA 0.258 45.545 45.100 0.311 0.000 0.641 246 G HN 1.138 nan 8.290 nan 0.000 0.530 247 I N -1.717 118.958 120.570 0.174 0.000 2.646 247 I HA 0.808 4.980 4.170 0.002 0.000 0.299 247 I C 0.201 176.369 176.117 0.086 0.000 1.036 247 I CA -1.718 59.659 61.300 0.128 0.000 1.074 247 I CB 1.617 39.684 38.000 0.113 0.000 1.258 247 I HN -0.058 nan 8.210 nan 0.000 0.430 248 L N 4.050 125.310 121.223 0.062 0.000 2.349 248 L HA 0.275 4.616 4.340 0.002 0.000 0.275 248 L C 1.651 178.542 176.870 0.034 0.000 1.115 248 L CA -0.231 54.632 54.840 0.037 0.000 0.820 248 L CB 1.675 43.747 42.059 0.021 0.000 1.135 248 L HN 0.930 nan 8.230 nan 0.000 0.445 249 T N -1.155 113.414 114.554 0.025 0.000 2.904 249 T HA 0.235 4.586 4.350 0.002 0.000 0.267 249 T C 0.761 175.470 174.700 0.015 0.000 1.059 249 T CA 0.535 62.648 62.100 0.021 0.000 1.137 249 T CB 0.222 69.098 68.868 0.014 0.000 0.879 249 T HN 0.836 nan 8.240 nan 0.000 0.467 250 G N 1.134 109.941 108.800 0.010 0.000 2.336 250 G HA2 0.401 4.362 3.960 0.002 0.000 0.286 250 G HA3 0.401 4.362 3.960 0.002 0.000 0.286 250 G C -2.449 172.451 174.900 0.001 0.000 1.269 250 G CA -0.233 44.871 45.100 0.006 0.000 0.873 250 G HN -0.059 nan 8.290 nan 0.000 0.494 251 P HA 0.139 nan 4.420 nan 0.000 0.237 251 P C 0.153 177.447 177.300 -0.010 0.000 1.178 251 P CA 0.942 64.038 63.100 -0.006 0.000 0.766 251 P CB 0.225 31.922 31.700 -0.006 0.000 0.876 252 D N -0.749 119.645 120.400 -0.010 0.000 2.339 252 D HA -0.008 4.634 4.640 0.002 0.000 0.217 252 D C 0.311 176.602 176.300 -0.015 0.000 1.050 252 D CA 0.463 54.454 54.000 -0.014 0.000 0.856 252 D CB -0.273 40.517 40.800 -0.016 0.000 0.922 252 D HN 0.133 nan 8.370 nan 0.000 0.518 253 D N 1.493 121.886 120.400 -0.012 0.000 2.339 253 D HA 0.066 4.708 4.640 0.002 0.000 0.241 253 D C -1.486 174.803 176.300 -0.018 0.000 1.183 253 D CA -1.659 52.334 54.000 -0.012 0.000 0.859 253 D CB 1.624 42.422 40.800 -0.004 0.000 1.067 253 D HN 0.003 nan 8.370 nan 0.000 0.484 254 P HA 0.037 nan 4.420 nan 0.000 0.249 254 P C -0.101 177.177 177.300 -0.035 0.000 1.229 254 P CA -0.237 62.846 63.100 -0.028 0.000 0.788 254 P CB 0.206 31.890 31.700 -0.026 0.000 1.072 255 S N 1.109 116.790 115.700 -0.032 0.000 2.558 255 S HA 0.026 4.497 4.470 0.002 0.000 0.288 255 S C 0.620 175.180 174.600 -0.067 0.000 1.318 255 S CA -0.242 57.933 58.200 -0.042 0.000 1.056 255 S CB 0.544 63.728 63.200 -0.027 0.000 0.853 255 S HN 0.195 nan 8.310 nan 0.000 0.505 256 R N 1.614 122.060 120.500 -0.090 0.000 2.537 256 R HA 0.227 4.568 4.340 0.002 0.000 0.280 256 R C -1.001 175.197 176.300 -0.170 0.000 1.058 256 R CA -0.182 55.844 56.100 -0.124 0.000 1.057 256 R CB 0.272 30.490 30.300 -0.138 0.000 0.973 256 R HN 0.432 nan 8.270 nan 0.000 0.438 257 V N 6.971 126.777 119.914 -0.180 0.000 2.439 257 V HA 0.373 4.495 4.120 0.002 0.000 0.282 257 V C 0.329 176.225 176.094 -0.330 0.000 1.039 257 V CA -0.319 61.838 62.300 -0.239 0.000 0.913 257 V CB 1.111 32.837 31.823 -0.161 0.000 0.983 257 V HN 0.688 nan 8.190 nan 0.000 0.460 258 I N 1.434 121.670 120.570 -0.557 0.000 3.095 258 I HA 0.743 4.914 4.170 0.002 0.000 0.310 258 I C -0.536 175.005 176.117 -0.959 0.000 1.196 258 I CA -0.811 60.092 61.300 -0.661 0.000 0.985 258 I CB 2.798 40.390 38.000 -0.681 0.000 1.250 258 I HN 0.551 nan 8.210 nan 0.000 0.446 259 D N 0.795 120.793 120.400 -0.671 0.000 2.562 259 D HA 0.245 4.887 4.640 0.002 0.000 0.246 259 D C -0.695 175.568 176.300 -0.062 0.000 1.347 259 D CA -0.047 53.641 54.000 -0.520 0.000 0.800 259 D CB -0.160 40.591 40.800 -0.081 0.000 1.111 259 D HN 0.743 nan 8.370 nan 0.000 0.508 260 N N -0.179 118.425 118.700 -0.160 0.000 2.455 260 N HA 0.340 5.081 4.740 0.002 0.000 0.285 260 N C -2.000 173.527 175.510 0.029 0.000 1.080 260 N CA -0.550 52.535 53.050 0.059 0.000 0.932 260 N CB 1.952 40.383 38.487 -0.093 0.000 1.610 260 N HN 0.024 nan 8.380 nan 0.000 0.493 261 K N 4.012 124.533 120.400 0.202 0.000 2.513 261 K HA 0.442 4.763 4.320 0.002 0.000 0.251 261 K C -1.360 175.353 176.600 0.188 0.000 0.939 261 K CA -0.689 55.660 56.287 0.102 0.000 0.793 261 K CB 1.464 33.960 32.500 -0.006 0.000 1.241 261 K HN 0.557 nan 8.250 nan 0.000 0.431 262 I N 3.706 124.347 120.570 0.118 0.000 2.575 262 I HA 0.225 4.396 4.170 0.002 0.000 0.285 262 I C -0.554 175.679 176.117 0.194 0.000 1.085 262 I CA 0.473 61.891 61.300 0.198 0.000 1.403 262 I CB 0.891 38.972 38.000 0.135 0.000 1.409 262 I HN 0.847 nan 8.210 nan 0.000 0.557 263 T N 2.893 117.622 114.554 0.293 0.000 2.900 263 T HA 0.790 5.141 4.350 0.002 0.000 0.303 263 T C -0.451 174.412 174.700 0.273 0.000 1.142 263 T CA -0.645 61.605 62.100 0.251 0.000 1.007 263 T CB 1.672 70.706 68.868 0.277 0.000 1.156 263 T HN 0.781 nan 8.240 nan 0.000 0.490 264 G N 0.399 109.311 108.800 0.187 0.000 2.730 264 G HA2 0.732 4.693 3.960 0.002 0.000 0.289 264 G HA3 0.732 4.693 3.960 0.002 0.000 0.289 264 G C -3.219 171.738 174.900 0.095 0.000 1.341 264 G CA -2.134 43.070 45.100 0.173 0.000 0.932 264 G HN 0.636 nan 8.290 nan 0.000 0.481 265 P HA 0.234 nan 4.420 nan 0.000 0.258 265 P C 0.612 177.901 177.300 -0.018 0.000 1.172 265 P CA 1.956 65.067 63.100 0.019 0.000 0.762 265 P CB 1.058 32.791 31.700 0.056 0.000 0.764 266 A N 2.930 125.619 122.820 -0.218 0.000 3.250 266 A HA -0.183 4.138 4.320 0.002 0.000 0.256 266 A C 0.446 177.930 177.584 -0.166 0.000 1.231 266 A CA 0.643 52.548 52.037 -0.219 0.000 1.193 266 A CB -2.434 16.678 19.000 0.187 0.000 1.149 266 A HN 0.469 nan 8.150 nan 0.000 0.930 267 D N 1.125 121.436 120.400 -0.147 0.000 2.382 267 D HA 0.502 5.144 4.640 0.002 0.000 0.245 267 D C 0.567 176.729 176.300 -0.230 0.000 1.120 267 D CA 1.275 55.233 54.000 -0.070 0.000 0.890 267 D CB 1.215 42.033 40.800 0.030 0.000 1.201 267 D HN 0.891 nan 8.370 nan 0.000 0.433 268 S N 1.033 116.653 115.700 -0.133 0.000 2.547 268 S HA 0.806 5.277 4.470 0.002 0.000 0.281 268 S C -0.751 173.804 174.600 -0.075 0.000 1.118 268 S CA -0.955 57.104 58.200 -0.235 0.000 0.947 268 S CB 1.113 64.179 63.200 -0.224 0.000 1.053 268 S HN 0.407 nan 8.310 nan 0.000 0.482 269 F N -0.690 119.068 119.950 -0.321 0.000 2.715 269 F HA 1.008 5.537 4.527 0.002 0.000 0.318 269 F C -0.253 175.190 175.800 -0.595 0.000 1.141 269 F CA -0.676 57.137 58.000 -0.312 0.000 0.950 269 F CB 1.094 39.984 39.000 -0.184 0.000 1.374 269 F HN 0.962 nan 8.300 nan 0.000 0.477 270 G N 0.213 108.594 108.800 -0.698 0.000 2.704 270 G HA2 0.708 4.669 3.960 0.002 0.000 0.293 270 G HA3 0.708 4.669 3.960 0.002 0.000 0.293 270 G C -2.172 172.253 174.900 -0.791 0.000 1.421 270 G CA -0.760 43.412 45.100 -1.546 0.000 0.870 270 G HN 1.269 nan 8.290 nan 0.000 0.492 271 F N -1.868 117.576 119.950 -0.845 0.000 2.741 271 F HA 0.806 5.334 4.527 0.002 0.000 0.313 271 F C -0.943 174.658 175.800 -0.331 0.000 1.153 271 F CA -1.352 56.387 58.000 -0.434 0.000 0.931 271 F CB 1.395 40.090 39.000 -0.509 0.000 1.335 271 F HN 0.483 nan 8.300 nan 0.000 0.460 272 Q N 2.164 122.016 119.800 0.086 0.000 2.365 272 Q HA 0.773 5.114 4.340 0.002 0.000 0.269 272 Q C -1.018 175.099 176.000 0.195 0.000 1.061 272 Q CA -1.062 54.759 55.803 0.029 0.000 0.816 272 Q CB 3.343 32.101 28.738 0.034 0.000 1.325 272 Q HN 0.741 nan 8.270 nan 0.000 0.446 273 I N -1.830 118.825 120.570 0.141 0.000 2.934 273 I HA 0.562 4.733 4.170 0.002 0.000 0.306 273 I C -0.824 175.389 176.117 0.161 0.000 1.110 273 I CA -1.424 59.997 61.300 0.202 0.000 1.019 273 I CB 1.729 39.878 38.000 0.248 0.000 1.227 273 I HN 0.423 nan 8.210 nan 0.000 0.434 274 I N 3.443 124.127 120.570 0.189 0.000 2.312 274 I HA 0.308 4.479 4.170 0.002 0.000 0.291 274 I C 0.934 177.202 176.117 0.252 0.000 1.031 274 I CA -0.210 61.195 61.300 0.175 0.000 1.293 274 I CB 1.079 39.157 38.000 0.130 0.000 1.403 274 I HN 0.785 nan 8.210 nan 0.000 0.484 275 A N 4.835 127.810 122.820 0.259 0.000 2.524 275 A HA 0.422 4.743 4.320 0.002 0.000 0.250 275 A C 1.382 179.129 177.584 0.271 0.000 1.078 275 A CA 0.619 52.848 52.037 0.320 0.000 0.761 275 A CB -0.350 18.787 19.000 0.228 0.000 1.012 275 A HN 1.316 nan 8.150 nan 0.000 0.500 276 G N 1.498 110.532 108.800 0.390 0.000 2.166 276 G HA2 -0.291 3.671 3.960 0.002 0.000 0.260 276 G HA3 -0.291 3.671 3.960 0.002 0.000 0.260 276 G C 0.225 175.156 174.900 0.051 0.000 0.986 276 G CA 0.603 45.793 45.100 0.151 0.000 0.683 276 G HN 1.178 nan 8.290 nan 0.000 0.527 277 E N 0.225 120.464 120.200 0.064 0.000 2.498 277 E HA 0.370 4.721 4.350 0.002 0.000 0.252 277 E C 1.638 178.223 176.600 -0.025 0.000 1.025 277 E CA 0.854 57.278 56.400 0.039 0.000 0.938 277 E CB -0.549 29.193 29.700 0.069 0.000 0.947 277 E HN 1.476 nan 8.360 nan 0.000 0.478 278 G N 2.720 111.520 108.800 0.001 0.000 2.189 278 G HA2 -0.349 3.612 3.960 0.002 0.000 0.267 278 G HA3 -0.349 3.612 3.960 0.002 0.000 0.267 278 G C 0.715 175.612 174.900 -0.006 0.000 0.975 278 G CA 0.711 45.808 45.100 -0.005 0.000 0.644 278 G HN 0.986 nan 8.290 nan 0.000 0.537 279 V N -3.561 116.347 119.914 -0.010 0.000 3.497 279 V HA 0.683 4.805 4.120 0.002 0.000 0.272 279 V C 1.575 177.817 176.094 0.247 0.000 1.474 279 V CA 1.099 63.434 62.300 0.060 0.000 1.025 279 V CB 0.130 31.838 31.823 -0.191 0.000 0.820 279 V HN 2.286 nan 8.190 nan 0.000 0.437 280 G N 0.892 109.812 108.800 0.201 0.000 2.741 280 G HA2 0.244 4.205 3.960 0.002 0.000 0.222 280 G HA3 0.244 4.205 3.960 0.002 0.000 0.222 280 G C 0.167 175.298 174.900 0.386 0.000 1.364 280 G CA -0.066 45.178 45.100 0.240 0.000 0.866 280 G HN 1.869 nan 8.290 nan 0.000 0.555 281 A N -0.486 122.488 122.820 0.257 0.000 2.425 281 A HA 0.906 5.227 4.320 0.002 0.000 0.242 281 A C 1.133 178.800 177.584 0.138 0.000 1.077 281 A CA 1.389 53.557 52.037 0.218 0.000 0.781 281 A CB 0.614 19.676 19.000 0.103 0.000 1.020 281 A HN 2.766 nan 8.150 nan 0.000 0.494 282 G N -1.497 107.294 108.800 -0.015 0.000 2.338 282 G HA2 0.620 4.582 3.960 0.002 0.000 0.295 282 G HA3 0.620 4.582 3.960 0.002 0.000 0.295 282 G C -0.680 173.936 174.900 -0.474 0.000 1.461 282 G CA -0.046 44.773 45.100 -0.468 0.000 0.817 282 G HN 1.727 nan 8.290 nan 0.000 0.556 283 A N -0.015 122.551 122.820 -0.422 0.000 2.807 283 A HA 0.560 4.881 4.320 0.002 0.000 0.307 283 A C -0.639 176.792 177.584 -0.256 0.000 1.532 283 A CA -0.347 51.533 52.037 -0.263 0.000 1.215 283 A CB -0.682 18.167 19.000 -0.253 0.000 1.127 283 A HN 0.528 nan 8.150 nan 0.000 0.543 284 W N 3.253 124.612 121.300 0.099 0.000 2.387 284 W HA 0.429 5.090 4.660 0.002 0.000 0.310 284 W C 0.483 177.087 176.519 0.141 0.000 1.181 284 W CA -0.601 56.860 57.345 0.193 0.000 1.333 284 W CB 0.552 30.240 29.460 0.380 0.000 1.286 284 W HN 0.463 nan 8.180 nan 0.000 0.455 285 M N 4.300 123.961 119.600 0.103 0.000 2.249 285 M HA 0.080 4.561 4.480 0.002 0.000 0.340 285 M C -0.288 176.054 176.300 0.070 0.000 1.166 285 M CA 0.024 55.267 55.300 -0.093 0.000 1.115 285 M CB 0.176 32.500 32.600 -0.460 0.000 1.606 285 M HN 0.440 nan 8.290 nan 0.000 0.448 286 Y N 0.787 121.132 120.300 0.075 0.000 2.485 286 Y HA 0.789 5.341 4.550 0.002 0.000 0.345 286 Y C -0.699 175.274 175.900 0.121 0.000 0.998 286 Y CA -1.093 56.999 58.100 -0.013 0.000 1.059 286 Y CB 0.981 39.449 38.460 0.013 0.000 1.234 286 Y HN 0.819 nan 8.280 nan 0.000 0.461 287 H N -0.058 119.071 119.070 0.098 0.000 2.917 287 H HA 0.452 5.009 4.556 0.002 0.000 0.299 287 H C -1.652 173.834 175.328 0.263 0.000 1.418 287 H CA -1.562 54.545 56.048 0.099 0.000 1.138 287 H CB 0.647 30.375 29.762 -0.056 0.000 1.830 287 H HN 1.072 nan 8.280 nan 0.000 0.514 288 C N 1.488 120.971 119.300 0.305 0.000 2.527 288 C HA 0.193 4.654 4.460 0.002 0.000 0.396 288 C C 1.198 176.423 174.990 0.390 0.000 1.289 288 C CA -0.080 59.118 59.018 0.300 0.000 2.047 288 C CB -0.641 27.141 27.740 0.070 0.000 2.568 288 C HN 0.972 nan 8.230 nan 0.000 0.573 289 H N 2.958 122.180 119.070 0.253 0.000 2.539 289 H HA 0.188 4.745 4.556 0.002 0.000 0.269 289 H C 0.513 175.909 175.328 0.113 0.000 0.980 289 H CA 0.454 56.644 56.048 0.236 0.000 1.152 289 H CB 0.258 30.087 29.762 0.111 0.000 1.407 289 H HN 0.525 nan 8.280 nan 0.000 0.564 290 V N 3.553 123.547 119.914 0.133 0.000 2.458 290 V HA -0.092 4.029 4.120 0.002 0.000 0.287 290 V C 1.407 177.459 176.094 -0.071 0.000 1.009 290 V CA 0.086 62.317 62.300 -0.116 0.000 1.091 290 V CB 1.162 32.550 31.823 -0.724 0.000 0.960 290 V HN 0.372 nan 8.190 nan 0.000 0.476 291 Q N 3.588 123.395 119.800 0.012 0.000 2.077 291 Q HA -0.193 4.148 4.340 0.002 0.000 0.206 291 Q C 2.426 178.431 176.000 0.009 0.000 0.989 291 Q CA 2.139 57.961 55.803 0.032 0.000 0.853 291 Q CB -0.542 28.225 28.738 0.049 0.000 0.907 291 Q HN 1.009 nan 8.270 nan 0.000 0.418 292 S N -0.438 115.263 115.700 0.002 0.000 2.402 292 S HA -0.147 4.324 4.470 0.002 0.000 0.229 292 S C 1.705 176.368 174.600 0.106 0.000 1.021 292 S CA 1.077 59.305 58.200 0.047 0.000 0.974 292 S CB -0.644 62.591 63.200 0.057 0.000 0.800 292 S HN 0.517 nan 8.310 nan 0.000 0.484 293 H N 1.802 120.816 119.070 -0.094 0.000 2.363 293 H HA -0.020 4.537 4.556 0.002 0.000 0.301 293 H C 2.817 178.067 175.328 -0.129 0.000 1.074 293 H CA 1.240 57.209 56.048 -0.131 0.000 1.354 293 H CB -0.078 29.611 29.762 -0.121 0.000 1.397 293 H HN 0.682 nan 8.280 nan 0.000 0.516 294 S N 0.832 116.560 115.700 0.048 0.000 2.371 294 S HA -0.141 4.330 4.470 0.002 0.000 0.224 294 S C 1.588 176.154 174.600 -0.057 0.000 1.029 294 S CA 1.266 59.437 58.200 -0.048 0.000 0.978 294 S CB -0.148 62.983 63.200 -0.114 0.000 0.833 294 S HN 0.275 nan 8.310 nan 0.000 0.466 295 D N 1.830 122.219 120.400 -0.018 0.000 2.149 295 D HA -0.014 4.628 4.640 0.002 0.000 0.198 295 D C 1.596 177.929 176.300 0.056 0.000 0.990 295 D CA 1.162 55.177 54.000 0.025 0.000 0.839 295 D CB -0.327 40.482 40.800 0.016 0.000 0.948 295 D HN 0.468 nan 8.370 nan 0.000 0.460 296 M N -1.056 118.524 119.600 -0.033 0.000 2.505 296 M HA 0.210 4.691 4.480 0.002 0.000 0.230 296 M C 0.843 176.931 176.300 -0.353 0.000 1.153 296 M CA 0.293 55.533 55.300 -0.100 0.000 0.997 296 M CB 0.977 33.519 32.600 -0.097 0.000 1.606 296 M HN 0.118 nan 8.290 nan 0.000 0.481 297 G N 0.394 108.891 108.800 -0.505 0.000 2.205 297 G HA2 -0.165 3.796 3.960 0.002 0.000 0.180 297 G HA3 -0.165 3.796 3.960 0.002 0.000 0.180 297 G C 0.176 174.816 174.900 -0.433 0.000 1.004 297 G CA -0.619 43.935 45.100 -0.910 0.000 0.670 297 G HN 0.387 nan 8.290 nan 0.000 0.496 298 M N 1.812 121.242 119.600 -0.284 0.000 3.596 298 M HA 0.445 4.926 4.480 0.002 0.000 0.219 298 M C -0.309 175.902 176.300 -0.148 0.000 1.471 298 M CA 0.392 55.547 55.300 -0.241 0.000 1.644 298 M CB 0.346 32.744 32.600 -0.337 0.000 1.083 298 M HN -0.003 nan 8.290 nan 0.000 0.579 299 V N -0.241 119.572 119.914 -0.168 0.000 2.925 299 V HA 0.946 5.067 4.120 0.002 0.000 0.311 299 V C 0.146 176.026 176.094 -0.357 0.000 1.104 299 V CA -0.842 61.331 62.300 -0.211 0.000 0.954 299 V CB 2.162 33.887 31.823 -0.164 0.000 1.022 299 V HN 0.707 nan 8.190 nan 0.000 0.427 300 G N 1.844 110.216 108.800 -0.713 0.000 2.727 300 G HA2 0.798 4.759 3.960 0.002 0.000 0.289 300 G HA3 0.798 4.759 3.960 0.002 0.000 0.289 300 G C -2.015 172.606 174.900 -0.465 0.000 1.418 300 G CA -0.730 43.920 45.100 -0.750 0.000 0.818 300 G HN 0.583 nan 8.290 nan 0.000 0.486 301 L N 0.223 121.415 121.223 -0.052 0.000 2.385 301 L HA 0.502 4.843 4.340 0.002 0.000 0.273 301 L C -1.451 175.690 176.870 0.451 0.000 0.990 301 L CA -0.782 54.138 54.840 0.134 0.000 0.821 301 L CB 2.479 44.536 42.059 -0.004 0.000 1.279 301 L HN 0.482 nan 8.230 nan 0.000 0.412 302 F N 4.895 125.055 119.950 0.350 0.000 2.332 302 F HA 0.477 5.005 4.527 0.002 0.000 0.368 302 F C -0.845 175.133 175.800 0.297 0.000 1.110 302 F CA -0.825 57.379 58.000 0.340 0.000 1.087 302 F CB 0.638 39.823 39.000 0.308 0.000 1.235 302 F HN 0.211 nan 8.300 nan 0.000 0.470 303 L N 7.363 128.597 121.223 0.018 0.000 2.259 303 L HA 0.426 4.768 4.340 0.002 0.000 0.288 303 L C -0.705 176.056 176.870 -0.181 0.000 1.051 303 L CA -0.809 53.993 54.840 -0.063 0.000 0.824 303 L CB 1.124 43.165 42.059 -0.031 0.000 1.206 303 L HN 0.270 nan 8.230 nan 0.000 0.429 304 V N 4.298 124.142 119.914 -0.117 0.000 2.370 304 V HA 0.308 4.429 4.120 0.002 0.000 0.283 304 V C 0.125 176.230 176.094 0.018 0.000 1.023 304 V CA -0.763 61.485 62.300 -0.087 0.000 0.857 304 V CB 1.506 33.348 31.823 0.032 0.000 0.985 304 V HN 0.638 nan 8.190 nan 0.000 0.443 305 K N 3.744 124.150 120.400 0.011 0.000 2.138 305 K HA 0.513 4.834 4.320 0.002 0.000 0.263 305 K C -0.152 176.476 176.600 0.048 0.000 0.965 305 K CA -0.790 55.514 56.287 0.029 0.000 0.868 305 K CB 1.746 34.261 32.500 0.024 0.000 1.083 305 K HN 0.528 nan 8.250 nan 0.000 0.443 306 K N 2.267 122.695 120.400 0.048 0.000 2.336 306 K HA 0.007 4.328 4.320 0.002 0.000 0.262 306 K C -1.594 175.032 176.600 0.043 0.000 0.992 306 K CA -1.324 54.992 56.287 0.049 0.000 0.927 306 K CB 0.183 32.708 32.500 0.042 0.000 0.956 306 K HN 0.331 nan 8.250 nan 0.000 0.495 307 P HA -0.198 nan 4.420 nan 0.000 0.220 307 P C 0.322 177.641 177.300 0.033 0.000 1.144 307 P CA 1.362 64.485 63.100 0.038 0.000 0.800 307 P CB -0.007 31.715 31.700 0.037 0.000 0.772 308 D N -1.172 119.246 120.400 0.030 0.000 2.336 308 D HA 0.069 4.710 4.640 0.002 0.000 0.229 308 D C 1.406 177.722 176.300 0.026 0.000 1.061 308 D CA 0.414 54.430 54.000 0.026 0.000 0.875 308 D CB -1.059 39.754 40.800 0.023 0.000 0.904 308 D HN 0.229 nan 8.370 nan 0.000 0.525 309 G N -0.035 108.783 108.800 0.029 0.000 2.179 309 G HA2 -0.271 3.690 3.960 0.002 0.000 0.260 309 G HA3 -0.271 3.690 3.960 0.002 0.000 0.260 309 G C 0.462 175.379 174.900 0.027 0.000 0.977 309 G CA 0.734 45.851 45.100 0.028 0.000 0.641 309 G HN 0.817 nan 8.290 nan 0.000 0.533 310 T N -1.243 113.328 114.554 0.029 0.000 2.944 310 T HA 0.776 5.127 4.350 0.002 0.000 0.284 310 T C 0.038 174.758 174.700 0.033 0.000 1.010 310 T CA -0.914 61.205 62.100 0.031 0.000 1.025 310 T CB 2.483 71.367 68.868 0.027 0.000 1.079 310 T HN 0.524 nan 8.240 nan 0.000 0.516 311 I N 1.789 122.386 120.570 0.044 0.000 2.439 311 I HA 0.324 4.495 4.170 0.002 0.000 0.285 311 I C -2.627 173.527 176.117 0.061 0.000 1.021 311 I CA -2.793 58.533 61.300 0.044 0.000 1.091 311 I CB 2.161 40.188 38.000 0.046 0.000 1.242 311 I HN 0.400 nan 8.210 nan 0.000 0.439 312 P HA -0.017 nan 4.420 nan 0.000 0.255 312 P C 0.915 178.206 177.300 -0.015 0.000 1.161 312 P CA 1.149 64.244 63.100 -0.008 0.000 0.768 312 P CB 0.343 32.025 31.700 -0.029 0.000 0.746 313 G N 2.737 111.474 108.800 -0.104 0.000 2.284 313 G HA2 -0.247 3.714 3.960 0.002 0.000 0.216 313 G HA3 -0.247 3.714 3.960 0.002 0.000 0.216 313 G C -0.291 174.226 174.900 -0.638 0.000 1.009 313 G CA -0.486 44.408 45.100 -0.343 0.000 0.625 313 G HN 0.468 nan 8.290 nan 0.000 0.501 314 Y N 2.006 122.276 120.300 -0.051 0.000 2.748 314 Y HA 0.650 5.201 4.550 0.002 0.000 0.359 314 Y C -0.021 175.860 175.900 -0.032 0.000 1.030 314 Y CA -0.971 57.104 58.100 -0.042 0.000 1.169 314 Y CB 1.010 39.440 38.460 -0.049 0.000 1.127 314 Y HN 0.040 nan 8.280 nan 0.000 0.644 315 E N 3.227 123.447 120.200 0.034 0.000 2.338 315 E HA 0.297 4.648 4.350 0.002 0.000 0.272 315 E C -1.749 174.874 176.600 0.039 0.000 1.029 315 E CA -1.503 54.913 56.400 0.026 0.000 0.872 315 E CB 0.356 30.052 29.700 -0.006 0.000 1.015 315 E HN 0.373 nan 8.360 nan 0.000 0.417 316 P HA 0.000 nan 4.420 nan 0.000 0.216 316 P CA 0.000 63.118 63.100 0.029 0.000 0.800 316 P CB 0.000 31.716 31.700 0.027 0.000 0.726