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 1smk_1_E DATA FIRST_RESID 44 DATA SEQUENCE GFKVAILGAA GGIGQPLAML MKMNPLVSVL HLYDVVNAPG VTADISHMDT DATA SEQUENCE GAVVRGFLGQ QQLEAALTGM DLIIVPAGVP RKPGMTRDDL FKINAGIVKT DATA SEQUENCE LCEGIAKCCP RAIVNLISNP VNSTVPIAAE VFKKAGTYDP KRLLGVTMLD DATA SEQUENCE VVRANTFVAE VLGLDPRDVD VPVVGGHAGV TILPLLSQVK PPSSFTQEEI DATA SEQUENCE SYLTDRIQNG GTEVVEAKAG AGSATLSMAY AAVKFADACL RGLRGDAGVI DATA SEQUENCE ECAFVSSQVT ELPFFASKVR LGRNGIEEVY SLGPLNEYER IGLEKAKKEL DATA SEQUENCE AGSIEKGVSF IRS 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 44 G HA2 0.000 nan 3.960 nan 0.000 0.244 44 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 44 G C 0.000 174.623 174.900 -0.462 0.000 0.946 44 G CA 0.000 44.886 45.100 -0.357 0.000 0.502 45 F N 0.519 120.450 119.950 -0.032 0.000 2.397 45 F HA 0.598 5.125 4.527 0.000 0.000 0.331 45 F C 0.804 176.573 175.800 -0.052 0.000 1.090 45 F CA -0.650 57.324 58.000 -0.044 0.000 1.065 45 F CB 1.960 40.931 39.000 -0.048 0.000 1.184 45 F HN 0.088 nan 8.300 nan 0.000 0.499 46 K N 1.837 122.302 120.400 0.107 0.000 2.253 46 K HA 0.540 4.860 4.320 -0.000 0.000 0.277 46 K C -1.105 175.484 176.600 -0.019 0.000 1.053 46 K CA -0.403 55.877 56.287 -0.011 0.000 0.892 46 K CB 1.374 33.818 32.500 -0.093 0.000 1.102 46 K HN 0.331 nan 8.250 nan 0.000 0.469 47 V N 2.288 122.190 119.914 -0.020 0.000 2.513 47 V HA 0.661 4.781 4.120 -0.000 0.000 0.299 47 V C -0.373 175.717 176.094 -0.007 0.000 1.035 47 V CA -0.864 61.432 62.300 -0.007 0.000 0.889 47 V CB 1.626 33.463 31.823 0.023 0.000 0.988 47 V HN 0.874 nan 8.190 nan 0.000 0.440 48 A N 5.610 128.436 122.820 0.010 0.000 2.365 48 A HA 0.903 5.223 4.320 -0.000 0.000 0.318 48 A C -0.901 176.736 177.584 0.088 0.000 1.091 48 A CA -0.562 51.514 52.037 0.066 0.000 0.763 48 A CB 1.000 20.019 19.000 0.032 0.000 1.248 48 A HN 0.747 nan 8.150 nan 0.000 0.442 49 I N 2.727 123.377 120.570 0.134 0.000 2.389 49 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 49 I C -0.885 175.334 176.117 0.169 0.000 0.999 49 I CA -0.306 61.069 61.300 0.125 0.000 1.129 49 I CB 1.626 39.692 38.000 0.110 0.000 1.288 49 I HN 0.482 nan 8.210 nan 0.000 0.444 50 L N 6.376 127.696 121.223 0.162 0.000 2.255 50 L HA 0.543 4.883 4.340 -0.000 0.000 0.289 50 L C 0.786 177.745 176.870 0.147 0.000 1.046 50 L CA -0.315 54.666 54.840 0.235 0.000 0.816 50 L CB 1.053 43.238 42.059 0.210 0.000 1.197 50 L HN 0.990 nan 8.230 nan 0.000 0.427 51 G N 2.199 111.055 108.800 0.094 0.000 2.309 51 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.183 51 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.183 51 G C 0.692 175.602 174.900 0.017 0.000 1.063 51 G CA 0.016 45.129 45.100 0.023 0.000 0.768 51 G HN 0.788 nan 8.290 nan 0.000 0.490 52 A N -0.248 122.581 122.820 0.015 0.000 1.969 52 A HA 0.468 4.788 4.320 -0.000 0.000 0.218 52 A C 2.599 180.186 177.584 0.005 0.000 1.169 52 A CA 2.138 54.192 52.037 0.027 0.000 0.635 52 A CB -0.334 18.699 19.000 0.054 0.000 0.810 52 A HN 1.859 nan 8.150 nan 0.000 0.445 53 A N -0.294 122.511 122.820 -0.024 0.000 2.238 53 A HA 0.443 4.763 4.320 -0.000 0.000 0.208 53 A C 1.456 179.029 177.584 -0.018 0.000 1.177 53 A CA 0.730 52.751 52.037 -0.026 0.000 0.804 53 A CB -0.932 18.040 19.000 -0.047 0.000 0.823 53 A HN 0.653 nan 8.150 nan 0.000 0.482 54 G N -1.600 107.193 108.800 -0.013 0.000 2.631 54 G HA2 0.361 4.321 3.960 -0.000 0.000 0.271 54 G HA3 0.361 4.321 3.960 -0.000 0.000 0.271 54 G C 1.134 176.036 174.900 0.003 0.000 1.302 54 G CA 0.021 45.118 45.100 -0.006 0.000 1.002 54 G HN 0.405 nan 8.290 nan 0.000 0.519 55 G N -0.920 107.882 108.800 0.004 0.000 2.422 55 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 55 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 55 G C 1.560 176.471 174.900 0.018 0.000 1.146 55 G CA 0.886 45.992 45.100 0.009 0.000 0.769 55 G HN 0.462 nan 8.290 nan 0.000 0.547 56 I N 0.645 121.228 120.570 0.022 0.000 2.731 56 I HA 0.103 4.273 4.170 -0.000 0.000 0.260 56 I C 3.018 179.156 176.117 0.035 0.000 1.138 56 I CA 0.536 61.855 61.300 0.032 0.000 1.461 56 I CB -0.306 37.715 38.000 0.034 0.000 1.128 56 I HN 0.203 nan 8.210 nan 0.000 0.438 57 G N 0.768 109.586 108.800 0.029 0.000 2.553 57 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 57 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 57 G C 1.501 176.421 174.900 0.034 0.000 1.195 57 G CA 0.765 45.885 45.100 0.033 0.000 0.779 57 G HN 0.365 nan 8.290 nan 0.000 0.577 58 Q N 0.689 120.504 119.800 0.025 0.000 1.985 58 Q HA -0.126 4.214 4.340 -0.000 0.000 0.207 58 Q C 0.434 176.453 176.000 0.032 0.000 0.996 58 Q CA 2.099 57.916 55.803 0.023 0.000 0.851 58 Q CB -1.033 27.712 28.738 0.013 0.000 0.921 58 Q HN 0.369 nan 8.270 nan 0.000 0.418 59 P HA -0.207 nan 4.420 nan 0.000 0.216 59 P C 1.372 178.704 177.300 0.053 0.000 1.154 59 P CA 1.053 64.179 63.100 0.042 0.000 0.865 59 P CB -0.077 31.650 31.700 0.046 0.000 0.789 60 L N -0.297 120.959 121.223 0.054 0.000 1.994 60 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 60 L C 2.294 179.198 176.870 0.057 0.000 1.071 60 L CA 2.221 57.096 54.840 0.059 0.000 0.745 60 L CB -1.640 40.453 42.059 0.056 0.000 0.892 60 L HN -0.107 nan 8.230 nan 0.000 0.431 61 A N -0.601 122.251 122.820 0.054 0.000 1.917 61 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 61 A C 2.450 180.066 177.584 0.053 0.000 1.182 61 A CA 2.434 54.506 52.037 0.058 0.000 0.633 61 A CB -0.811 18.222 19.000 0.054 0.000 0.819 61 A HN 0.644 nan 8.150 nan 0.000 0.448 62 M N -0.802 118.826 119.600 0.047 0.000 2.159 62 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 62 M C 1.788 178.118 176.300 0.050 0.000 1.063 62 M CA 1.599 56.925 55.300 0.044 0.000 1.110 62 M CB -0.212 32.411 32.600 0.038 0.000 1.374 62 M HN 0.411 nan 8.290 nan 0.000 0.411 63 L N -0.255 121.002 121.223 0.056 0.000 2.217 63 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 63 L C 2.432 179.334 176.870 0.054 0.000 1.107 63 L CA 0.459 55.335 54.840 0.060 0.000 0.783 63 L CB -0.393 41.710 42.059 0.074 0.000 0.919 63 L HN 0.380 nan 8.230 nan 0.000 0.442 64 M N -0.453 119.179 119.600 0.053 0.000 2.193 64 M HA -0.136 4.344 4.480 -0.000 0.000 0.265 64 M C 2.247 178.579 176.300 0.053 0.000 1.071 64 M CA 1.387 56.717 55.300 0.050 0.000 1.140 64 M CB -0.818 31.814 32.600 0.053 0.000 1.369 64 M HN -0.022 nan 8.290 nan 0.000 0.423 65 K N 0.687 121.120 120.400 0.056 0.000 2.218 65 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 65 K C 1.632 178.262 176.600 0.050 0.000 1.046 65 K CA 1.442 57.762 56.287 0.055 0.000 0.933 65 K CB -0.243 32.289 32.500 0.054 0.000 0.728 65 K HN 0.333 nan 8.250 nan 0.000 0.454 66 M N 0.330 119.959 119.600 0.048 0.000 2.556 66 M HA 0.020 4.500 4.480 -0.000 0.000 0.245 66 M C 0.332 176.658 176.300 0.043 0.000 1.128 66 M CA -0.042 55.284 55.300 0.045 0.000 1.069 66 M CB 0.041 32.668 32.600 0.046 0.000 1.469 66 M HN 0.034 nan 8.290 nan 0.000 0.494 67 N N 2.161 120.888 118.700 0.044 0.000 2.430 67 N HA 0.102 4.842 4.740 -0.000 0.000 0.265 67 N C -1.871 173.667 175.510 0.046 0.000 1.100 67 N CA -1.274 51.801 53.050 0.043 0.000 0.961 67 N CB 1.510 40.020 38.487 0.040 0.000 1.075 67 N HN -0.017 nan 8.380 nan 0.000 0.478 68 P HA -0.108 nan 4.420 nan 0.000 0.220 68 P C 1.151 178.482 177.300 0.050 0.000 1.148 68 P CA 1.018 64.142 63.100 0.040 0.000 0.803 68 P CB 0.378 32.098 31.700 0.033 0.000 0.782 69 L N -0.801 120.468 121.223 0.077 0.000 2.599 69 L HA 0.085 4.425 4.340 -0.000 0.000 0.230 69 L C 0.661 177.630 176.870 0.166 0.000 1.141 69 L CA 0.003 54.925 54.840 0.137 0.000 0.877 69 L CB -0.204 41.973 42.059 0.198 0.000 1.009 69 L HN -0.229 nan 8.230 nan 0.000 0.447 70 V N -0.070 119.904 119.914 0.100 0.000 2.370 70 V HA 0.126 4.246 4.120 -0.000 0.000 0.279 70 V C 1.083 177.207 176.094 0.050 0.000 1.029 70 V CA 0.219 62.572 62.300 0.089 0.000 0.870 70 V CB 1.505 33.370 31.823 0.069 0.000 0.984 70 V HN 0.311 nan 8.190 nan 0.000 0.451 71 S N 3.871 119.590 115.700 0.032 0.000 2.502 71 S HA 0.234 4.704 4.470 -0.000 0.000 0.228 71 S C 0.383 174.995 174.600 0.020 0.000 1.061 71 S CA -0.013 58.191 58.200 0.007 0.000 0.935 71 S CB 0.505 63.685 63.200 -0.033 0.000 0.809 71 S HN 0.413 nan 8.310 nan 0.000 0.510 72 V N 1.988 121.911 119.914 0.014 0.000 2.823 72 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 72 V C -1.350 174.755 176.094 0.018 0.000 1.072 72 V CA -0.819 61.490 62.300 0.016 0.000 0.937 72 V CB 1.703 33.499 31.823 -0.045 0.000 1.013 72 V HN 0.435 nan 8.190 nan 0.000 0.430 73 L N 3.468 124.748 121.223 0.095 0.000 2.491 73 L HA 0.532 4.872 4.340 -0.000 0.000 0.267 73 L C -0.825 176.238 176.870 0.322 0.000 0.971 73 L CA 0.005 54.926 54.840 0.135 0.000 0.857 73 L CB 1.380 43.511 42.059 0.120 0.000 1.226 73 L HN 0.725 nan 8.230 nan 0.000 0.408 74 H N 5.926 125.101 119.070 0.176 0.000 2.556 74 H HA 0.480 5.036 4.556 -0.000 0.000 0.310 74 H C -0.804 174.682 175.328 0.263 0.000 1.057 74 H CA -0.844 55.385 56.048 0.302 0.000 1.264 74 H CB 1.346 31.171 29.762 0.105 0.000 1.404 74 H HN 0.433 nan 8.280 nan 0.000 0.462 75 L N 4.964 126.446 121.223 0.431 0.000 2.265 75 L HA 0.224 4.564 4.340 -0.000 0.000 0.289 75 L C -0.777 176.309 176.870 0.360 0.000 1.033 75 L CA -0.594 54.421 54.840 0.290 0.000 0.814 75 L CB 0.388 42.549 42.059 0.171 0.000 1.203 75 L HN 0.551 nan 8.230 nan 0.000 0.423 76 Y N 3.894 124.300 120.300 0.177 0.000 2.509 76 Y HA 0.636 5.186 4.550 -0.000 0.000 0.341 76 Y C -0.541 175.415 175.900 0.094 0.000 1.038 76 Y CA -0.455 57.736 58.100 0.150 0.000 1.089 76 Y CB 1.670 40.180 38.460 0.083 0.000 1.241 76 Y HN 0.581 nan 8.280 nan 0.000 0.468 77 D N 1.364 121.010 120.400 -1.256 0.000 2.804 77 D HA 0.120 4.760 4.640 -0.000 0.000 0.309 77 D C -0.397 175.409 176.300 -0.823 0.000 1.311 77 D CA -0.057 53.446 54.000 -0.829 0.000 0.765 77 D CB 1.437 42.051 40.800 -0.310 0.000 1.293 77 D HN 0.461 nan 8.370 nan 0.000 0.434 78 V N -1.148 118.541 119.914 -0.374 0.000 3.650 78 V HA 0.328 4.448 4.120 -0.000 0.000 0.271 78 V C 0.730 176.756 176.094 -0.114 0.000 1.281 78 V CA 0.537 62.726 62.300 -0.185 0.000 1.120 78 V CB -0.240 31.541 31.823 -0.070 0.000 0.856 78 V HN 0.432 nan 8.190 nan 0.000 0.443 79 V N -4.106 115.734 119.914 -0.124 0.000 3.204 79 V HA 0.609 4.729 4.120 -0.000 0.000 0.298 79 V C -0.089 175.959 176.094 -0.076 0.000 1.328 79 V CA -0.629 61.625 62.300 -0.077 0.000 1.035 79 V CB 1.298 33.090 31.823 -0.052 0.000 1.095 79 V HN 0.131 nan 8.190 nan 0.000 0.442 80 N N -0.271 118.395 118.700 -0.056 0.000 2.678 80 N HA -0.252 4.488 4.740 -0.000 0.000 0.250 80 N C 1.157 176.635 175.510 -0.053 0.000 1.136 80 N CA 1.667 54.688 53.050 -0.048 0.000 0.757 80 N CB -1.225 37.237 38.487 -0.041 0.000 1.135 80 N HN 1.440 nan 8.380 nan 0.000 0.565 81 A N 0.080 122.861 122.820 -0.066 0.000 1.877 81 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 81 A C -0.147 177.409 177.584 -0.046 0.000 1.186 81 A CA 1.780 53.783 52.037 -0.057 0.000 0.620 81 A CB -1.085 17.877 19.000 -0.064 0.000 0.822 81 A HN 0.328 nan 8.150 nan 0.000 0.443 82 P HA -0.117 nan 4.420 nan 0.000 0.215 82 P C 1.768 179.035 177.300 -0.056 0.000 1.153 82 P CA 1.775 64.839 63.100 -0.061 0.000 0.853 82 P CB -0.352 31.314 31.700 -0.057 0.000 0.788 83 G N -0.280 108.490 108.800 -0.050 0.000 2.459 83 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 83 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 83 G C 1.621 176.487 174.900 -0.057 0.000 1.183 83 G CA 0.966 46.034 45.100 -0.052 0.000 0.776 83 G HN 0.156 nan 8.290 nan 0.000 0.552 84 V N 1.046 120.934 119.914 -0.043 0.000 2.407 84 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 84 V C 3.146 179.219 176.094 -0.035 0.000 1.055 84 V CA 2.285 64.565 62.300 -0.034 0.000 1.049 84 V CB -0.956 30.858 31.823 -0.016 0.000 0.662 84 V HN 0.402 nan 8.190 nan 0.000 0.455 85 T N 0.657 115.191 114.554 -0.033 0.000 2.708 85 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 85 T C 2.126 176.792 174.700 -0.057 0.000 1.037 85 T CA 1.716 63.799 62.100 -0.028 0.000 1.146 85 T CB -0.497 68.348 68.868 -0.039 0.000 0.865 85 T HN 0.571 nan 8.240 nan 0.000 0.435 86 A N 1.885 124.652 122.820 -0.088 0.000 1.883 86 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 86 A C 2.205 179.617 177.584 -0.287 0.000 1.186 86 A CA 2.025 53.972 52.037 -0.150 0.000 0.624 86 A CB -0.919 18.000 19.000 -0.135 0.000 0.822 86 A HN 0.466 nan 8.150 nan 0.000 0.444 87 D N 0.168 120.440 120.400 -0.214 0.000 2.103 87 D HA -0.166 4.473 4.640 -0.000 0.000 0.190 87 D C 1.815 178.025 176.300 -0.150 0.000 0.997 87 D CA 1.688 55.561 54.000 -0.211 0.000 0.833 87 D CB -0.319 40.419 40.800 -0.103 0.000 0.961 87 D HN 0.470 nan 8.370 nan 0.000 0.447 88 I N 0.802 121.331 120.570 -0.067 0.000 2.361 88 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 88 I C 2.393 178.525 176.117 0.026 0.000 1.133 88 I CA 1.156 62.452 61.300 -0.006 0.000 1.413 88 I CB -0.293 37.717 38.000 0.017 0.000 1.073 88 I HN 0.078 nan 8.210 nan 0.000 0.424 89 S N -0.523 115.187 115.700 0.017 0.000 2.469 89 S HA -0.220 4.250 4.470 -0.000 0.000 0.238 89 S C 1.681 176.401 174.600 0.200 0.000 0.998 89 S CA 1.031 59.285 58.200 0.089 0.000 0.957 89 S CB -0.844 62.407 63.200 0.085 0.000 0.764 89 S HN 0.573 nan 8.310 nan 0.000 0.514 90 H N 0.158 119.235 119.070 0.012 0.000 2.548 90 H HA 0.270 4.826 4.556 -0.000 0.000 0.268 90 H C 0.258 175.594 175.328 0.013 0.000 0.975 90 H CA -0.044 56.011 56.048 0.011 0.000 1.195 90 H CB -0.038 29.729 29.762 0.008 0.000 1.397 90 H HN 0.421 nan 8.280 nan 0.000 0.572 91 M N 2.492 122.174 119.600 0.137 0.000 2.238 91 M HA -0.054 4.426 4.480 -0.000 0.000 0.350 91 M C -0.021 176.317 176.300 0.063 0.000 1.321 91 M CA 0.007 55.356 55.300 0.083 0.000 1.097 91 M CB 0.530 33.168 32.600 0.064 0.000 1.713 91 M HN 0.162 nan 8.290 nan 0.000 0.455 92 D N 2.508 122.935 120.400 0.046 0.000 2.713 92 D HA 0.091 4.731 4.640 -0.000 0.000 0.229 92 D C -0.205 176.113 176.300 0.031 0.000 1.136 92 D CA -0.342 53.678 54.000 0.033 0.000 1.010 92 D CB -0.426 40.387 40.800 0.022 0.000 1.084 92 D HN 0.575 nan 8.370 nan 0.000 0.495 93 T N -4.465 110.110 114.554 0.035 0.000 2.926 93 T HA 0.583 4.933 4.350 -0.000 0.000 0.289 93 T C 1.392 176.111 174.700 0.032 0.000 1.054 93 T CA -0.468 61.652 62.100 0.033 0.000 1.015 93 T CB 1.585 70.476 68.868 0.038 0.000 1.167 93 T HN 0.035 nan 8.240 nan 0.000 0.526 94 G N 0.882 109.699 108.800 0.028 0.000 2.552 94 G HA2 0.193 4.153 3.960 -0.000 0.000 0.216 94 G HA3 0.193 4.153 3.960 -0.000 0.000 0.216 94 G C 0.955 175.873 174.900 0.030 0.000 1.240 94 G CA 0.415 45.530 45.100 0.025 0.000 0.796 94 G HN 1.398 nan 8.290 nan 0.000 0.568 95 A N -0.518 122.323 122.820 0.036 0.000 2.616 95 A HA 0.361 4.681 4.320 -0.000 0.000 0.234 95 A C 0.256 177.871 177.584 0.053 0.000 1.024 95 A CA 0.113 52.176 52.037 0.044 0.000 0.758 95 A CB 0.131 19.163 19.000 0.052 0.000 0.939 95 A HN 0.527 nan 8.150 nan 0.000 0.510 96 V N 3.193 123.143 119.914 0.060 0.000 2.617 96 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 96 V C 0.329 176.485 176.094 0.103 0.000 1.048 96 V CA -0.419 61.924 62.300 0.073 0.000 0.964 96 V CB 1.491 33.357 31.823 0.072 0.000 1.004 96 V HN 0.806 nan 8.190 nan 0.000 0.466 97 V N 5.956 125.932 119.914 0.103 0.000 2.680 97 V HA 0.687 4.807 4.120 -0.000 0.000 0.309 97 V C -0.489 175.673 176.094 0.114 0.000 1.052 97 V CA -0.581 61.796 62.300 0.130 0.000 0.908 97 V CB 1.980 33.860 31.823 0.095 0.000 1.001 97 V HN 0.960 nan 8.190 nan 0.000 0.431 98 R N 3.869 124.471 120.500 0.170 0.000 2.686 98 R HA 0.705 5.045 4.340 -0.000 0.000 0.283 98 R C -0.362 175.884 176.300 -0.090 0.000 0.978 98 R CA -0.629 55.462 56.100 -0.016 0.000 0.897 98 R CB 2.280 32.554 30.300 -0.044 0.000 1.192 98 R HN 0.869 nan 8.270 nan 0.000 0.457 99 G N 1.974 110.563 108.800 -0.352 0.000 2.416 99 G HA2 0.642 4.602 3.960 -0.000 0.000 0.324 99 G HA3 0.642 4.602 3.960 -0.000 0.000 0.324 99 G C -1.147 173.444 174.900 -0.516 0.000 1.194 99 G CA -0.329 44.630 45.100 -0.234 0.000 0.922 99 G HN 0.296 nan 8.290 nan 0.000 0.467 100 F N 1.373 121.349 119.950 0.044 0.000 2.493 100 F HA 0.499 5.026 4.527 -0.000 0.000 0.329 100 F C -0.272 175.602 175.800 0.123 0.000 1.126 100 F CA -1.084 56.984 58.000 0.112 0.000 0.937 100 F CB 2.447 41.558 39.000 0.186 0.000 1.146 100 F HN 0.316 nan 8.300 nan 0.000 0.442 101 L N 3.394 124.739 121.223 0.203 0.000 2.319 101 L HA 0.912 5.252 4.340 -0.000 0.000 0.281 101 L C -0.070 176.893 176.870 0.155 0.000 1.005 101 L CA 0.075 54.959 54.840 0.072 0.000 0.828 101 L CB 1.021 43.083 42.059 0.005 0.000 1.227 101 L HN 0.834 nan 8.230 nan 0.000 0.415 102 G N 3.545 112.436 108.800 0.150 0.000 2.690 102 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 102 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 102 G C -0.047 175.082 174.900 0.383 0.000 1.277 102 G CA 0.151 45.382 45.100 0.218 0.000 0.799 102 G HN 0.946 nan 8.290 nan 0.000 0.613 103 Q N 0.533 120.488 119.800 0.259 0.000 2.029 103 Q HA -0.264 4.076 4.340 -0.000 0.000 0.209 103 Q C 2.804 178.853 176.000 0.082 0.000 0.999 103 Q CA 3.433 59.331 55.803 0.158 0.000 0.857 103 Q CB -0.300 28.495 28.738 0.095 0.000 0.926 103 Q HN 0.969 nan 8.270 nan 0.000 0.415 104 Q N 0.005 119.856 119.800 0.084 0.000 2.376 104 Q HA -0.220 4.120 4.340 -0.000 0.000 0.211 104 Q C 0.952 176.995 176.000 0.072 0.000 0.986 104 Q CA 1.874 57.713 55.803 0.060 0.000 0.886 104 Q CB -0.382 28.390 28.738 0.057 0.000 0.927 104 Q HN 0.712 nan 8.270 nan 0.000 0.457 105 Q N -0.322 119.555 119.800 0.128 0.000 2.219 105 Q HA 0.201 4.541 4.340 -0.000 0.000 0.209 105 Q C 1.515 177.564 176.000 0.082 0.000 0.854 105 Q CA -0.215 55.699 55.803 0.184 0.000 0.960 105 Q CB 0.333 29.250 28.738 0.297 0.000 1.116 105 Q HN 0.235 nan 8.270 nan 0.000 0.500 106 L N 1.058 122.200 121.223 -0.134 0.000 2.093 106 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 106 L C 1.743 178.401 176.870 -0.354 0.000 1.085 106 L CA 1.886 56.424 54.840 -0.504 0.000 0.755 106 L CB 0.016 41.727 42.059 -0.580 0.000 0.904 106 L HN 0.130 nan 8.230 nan 0.000 0.435 107 E N -0.106 119.980 120.200 -0.189 0.000 2.031 107 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 107 E C 2.221 178.724 176.600 -0.162 0.000 0.994 107 E CA 1.212 57.529 56.400 -0.138 0.000 0.800 107 E CB -0.470 29.192 29.700 -0.063 0.000 0.752 107 E HN 0.637 nan 8.360 nan 0.000 0.447 108 A N 1.665 124.411 122.820 -0.123 0.000 1.927 108 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 108 A C 2.412 179.666 177.584 -0.550 0.000 1.185 108 A CA 2.102 54.081 52.037 -0.096 0.000 0.639 108 A CB -0.769 18.370 19.000 0.231 0.000 0.820 108 A HN 0.318 nan 8.150 nan 0.000 0.451 109 A N -0.673 121.464 122.820 -1.137 0.000 1.898 109 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 109 A C 2.130 179.531 177.584 -0.305 0.000 1.181 109 A CA 1.405 52.580 52.037 -1.437 0.000 0.620 109 A CB -0.454 17.835 19.000 -1.185 0.000 0.819 109 A HN 0.475 nan 8.150 nan 0.000 0.442 110 L N -0.324 120.741 121.223 -0.263 0.000 2.270 110 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 110 L C 0.550 177.377 176.870 -0.071 0.000 1.104 110 L CA 0.275 55.037 54.840 -0.129 0.000 0.804 110 L CB -0.759 41.221 42.059 -0.132 0.000 0.937 110 L HN 0.153 nan 8.230 nan 0.000 0.450 111 T N 1.045 115.565 114.554 -0.056 0.000 2.831 111 T HA 0.222 4.572 4.350 -0.000 0.000 0.291 111 T C 1.144 175.841 174.700 -0.006 0.000 0.981 111 T CA 0.956 63.045 62.100 -0.019 0.000 1.174 111 T CB 0.572 69.442 68.868 0.003 0.000 0.929 111 T HN 0.607 nan 8.240 nan 0.000 0.532 112 G N 3.493 112.280 108.800 -0.023 0.000 2.179 112 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 112 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 112 G C 0.253 175.120 174.900 -0.055 0.000 0.977 112 G CA -0.408 44.675 45.100 -0.029 0.000 0.641 112 G HN 0.573 nan 8.290 nan 0.000 0.533 113 M N 1.507 121.063 119.600 -0.074 0.000 2.188 113 M HA 0.256 4.736 4.480 -0.000 0.000 0.354 113 M C 1.121 177.397 176.300 -0.041 0.000 1.342 113 M CA -0.345 54.906 55.300 -0.083 0.000 1.117 113 M CB 0.635 33.178 32.600 -0.095 0.000 1.670 113 M HN 0.094 nan 8.290 nan 0.000 0.466 114 D N 1.854 122.249 120.400 -0.008 0.000 2.103 114 D HA -0.027 4.613 4.640 -0.000 0.000 0.199 114 D C 0.210 176.487 176.300 -0.038 0.000 0.978 114 D CA 1.247 55.256 54.000 0.015 0.000 0.829 114 D CB 0.425 41.303 40.800 0.130 0.000 0.981 114 D HN 0.324 nan 8.370 nan 0.000 0.464 115 L N 0.805 122.004 121.223 -0.040 0.000 2.381 115 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 115 L C -1.261 175.596 176.870 -0.022 0.000 0.988 115 L CA -0.453 54.355 54.840 -0.054 0.000 0.824 115 L CB 2.002 44.007 42.059 -0.089 0.000 1.263 115 L HN -0.190 nan 8.230 nan 0.000 0.410 116 I N 6.290 126.858 120.570 -0.004 0.000 2.362 116 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 116 I C -0.589 175.558 176.117 0.050 0.000 0.994 116 I CA -0.521 60.794 61.300 0.025 0.000 1.158 116 I CB 1.545 39.565 38.000 0.033 0.000 1.315 116 I HN 0.493 nan 8.210 nan 0.000 0.451 117 I N 6.761 127.367 120.570 0.059 0.000 2.336 117 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 117 I C -0.327 175.837 176.117 0.078 0.000 0.991 117 I CA -0.790 60.553 61.300 0.072 0.000 1.227 117 I CB 1.746 39.787 38.000 0.067 0.000 1.366 117 I HN 0.217 nan 8.210 nan 0.000 0.466 118 V N 8.320 128.280 119.914 0.077 0.000 2.250 118 V HA 0.242 4.362 4.120 -0.000 0.000 0.268 118 V C -1.771 174.357 176.094 0.055 0.000 1.043 118 V CA -0.855 61.489 62.300 0.073 0.000 0.814 118 V CB 0.805 32.672 31.823 0.073 0.000 1.072 118 V HN 0.667 nan 8.190 nan 0.000 0.451 119 P HA 0.220 nan 4.420 nan 0.000 0.268 119 P C 0.620 177.940 177.300 0.034 0.000 1.329 119 P CA 0.067 63.191 63.100 0.041 0.000 0.899 119 P CB 0.702 32.428 31.700 0.043 0.000 1.378 120 A N 0.370 123.215 122.820 0.042 0.000 2.520 120 A HA 0.472 4.792 4.320 -0.000 0.000 0.235 120 A C 0.910 178.501 177.584 0.012 0.000 1.065 120 A CA 1.111 53.170 52.037 0.035 0.000 0.764 120 A CB -0.652 18.386 19.000 0.062 0.000 1.002 120 A HN 0.411 nan 8.150 nan 0.000 0.502 121 G N -1.141 107.660 108.800 0.001 0.000 2.333 121 G HA2 0.574 4.534 3.960 -0.000 0.000 0.288 121 G HA3 0.574 4.534 3.960 -0.000 0.000 0.288 121 G C -0.761 174.128 174.900 -0.018 0.000 1.286 121 G CA 0.167 45.256 45.100 -0.017 0.000 0.865 121 G HN 2.203 nan 8.290 nan 0.000 0.506 122 V N -1.876 118.023 119.914 -0.025 0.000 3.001 122 V HA 0.971 5.091 4.120 -0.000 0.000 0.314 122 V C -2.319 173.765 176.094 -0.017 0.000 1.099 122 V CA -1.733 60.554 62.300 -0.021 0.000 0.989 122 V CB 1.740 33.547 31.823 -0.026 0.000 1.040 122 V HN 0.932 nan 8.190 nan 0.000 0.434 123 P HA 0.532 nan 4.420 nan 0.000 0.279 123 P C -0.061 177.233 177.300 -0.011 0.000 1.252 123 P CA -0.598 62.495 63.100 -0.011 0.000 0.811 123 P CB 1.914 33.609 31.700 -0.009 0.000 1.035 124 R N 0.784 121.277 120.500 -0.010 0.000 2.052 124 R HA 0.053 4.393 4.340 -0.000 0.000 0.224 124 R C 0.418 176.713 176.300 -0.009 0.000 1.165 124 R CA 0.452 56.546 56.100 -0.010 0.000 0.939 124 R CB -0.522 29.771 30.300 -0.011 0.000 0.834 124 R HN 0.495 nan 8.270 nan 0.000 0.435 125 K N -0.868 119.527 120.400 -0.008 0.000 1.112 125 K HA -0.109 4.211 4.320 -0.000 0.000 0.821 125 K C -2.714 173.882 176.600 -0.007 0.000 2.067 125 K CA 0.264 56.547 56.287 -0.007 0.000 1.411 125 K CB -1.314 31.182 32.500 -0.007 0.000 2.656 125 K HN 0.266 nan 8.250 nan 0.000 0.237 126 P HA 0.179 nan 4.420 nan 0.000 0.286 126 P C 0.133 177.430 177.300 -0.005 0.000 1.321 126 P CA 0.670 63.766 63.100 -0.006 0.000 0.790 126 P CB 0.868 32.565 31.700 -0.005 0.000 0.897 127 G N 2.930 111.727 108.800 -0.005 0.000 2.456 127 G HA2 0.079 4.039 3.960 -0.000 0.000 0.208 127 G HA3 0.079 4.039 3.960 -0.000 0.000 0.208 127 G C -0.301 174.597 174.900 -0.004 0.000 1.004 127 G CA 0.012 45.109 45.100 -0.004 0.000 0.791 127 G HN 0.658 nan 8.290 nan 0.000 0.537 128 M N -1.363 118.233 119.600 -0.006 0.000 2.484 128 M HA 0.591 5.071 4.480 -0.000 0.000 0.292 128 M C -0.568 175.727 176.300 -0.009 0.000 1.123 128 M CA -0.219 55.078 55.300 -0.005 0.000 0.910 128 M CB 1.362 33.960 32.600 -0.004 0.000 1.782 128 M HN 0.446 nan 8.290 nan 0.000 0.512 129 T N -0.852 113.696 114.554 -0.010 0.000 3.624 129 T HA 0.518 4.868 4.350 -0.000 0.000 0.244 129 T C 0.511 175.200 174.700 -0.017 0.000 1.063 129 T CA -0.547 61.544 62.100 -0.015 0.000 1.252 129 T CB 0.121 68.978 68.868 -0.018 0.000 1.021 129 T HN 0.913 nan 8.240 nan 0.000 0.590 130 R N -0.668 119.826 120.500 -0.011 0.000 3.218 130 R HA -0.170 4.170 4.340 -0.000 0.000 0.397 130 R C 0.799 177.103 176.300 0.008 0.000 0.440 130 R CA 1.682 57.779 56.100 -0.006 0.000 1.454 130 R CB -1.993 28.293 30.300 -0.024 0.000 1.907 130 R HN 0.602 nan 8.270 nan 0.000 0.306 131 D N 1.711 122.110 120.400 -0.001 0.000 2.087 131 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 131 D C 1.034 177.355 176.300 0.034 0.000 0.976 131 D CA 1.844 55.846 54.000 0.003 0.000 0.865 131 D CB -0.206 40.590 40.800 -0.007 0.000 1.005 131 D HN 0.425 nan 8.370 nan 0.000 0.449 132 D N 0.432 120.846 120.400 0.024 0.000 2.368 132 D HA -0.114 4.526 4.640 -0.000 0.000 0.250 132 D C 1.902 178.216 176.300 0.023 0.000 1.142 132 D CA 0.081 54.098 54.000 0.028 0.000 0.925 132 D CB -0.305 40.505 40.800 0.016 0.000 0.896 132 D HN 0.384 nan 8.370 nan 0.000 0.525 133 L N -1.052 120.190 121.223 0.032 0.000 2.187 133 L HA 0.081 4.421 4.340 -0.000 0.000 0.197 133 L C 2.146 179.017 176.870 0.001 0.000 1.090 133 L CA 0.081 54.928 54.840 0.012 0.000 0.781 133 L CB -0.362 41.704 42.059 0.012 0.000 0.956 133 L HN -0.107 nan 8.230 nan 0.000 0.463 134 F N 1.686 121.568 119.950 -0.114 0.000 2.158 134 F HA -0.377 4.150 4.527 -0.000 0.000 0.299 134 F C 2.164 177.810 175.800 -0.257 0.000 1.060 134 F CA 2.207 60.101 58.000 -0.177 0.000 1.284 134 F CB -0.202 38.697 39.000 -0.168 0.000 1.035 134 F HN 0.078 nan 8.300 nan 0.000 0.496 135 K N 0.089 120.376 120.400 -0.188 0.000 2.097 135 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 135 K C 2.045 178.480 176.600 -0.273 0.000 1.050 135 K CA 1.919 58.054 56.287 -0.254 0.000 0.938 135 K CB -0.236 32.248 32.500 -0.027 0.000 0.718 135 K HN 0.378 nan 8.250 nan 0.000 0.442 136 I N 1.106 121.564 120.570 -0.187 0.000 2.206 136 I HA -0.215 3.955 4.170 -0.000 0.000 0.239 136 I C 1.757 177.763 176.117 -0.184 0.000 1.078 136 I CA 0.986 62.205 61.300 -0.134 0.000 1.367 136 I CB -0.467 37.487 38.000 -0.076 0.000 1.078 136 I HN 0.067 nan 8.210 nan 0.000 0.413 137 N N 1.387 119.959 118.700 -0.213 0.000 2.061 137 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 137 N C 1.851 177.175 175.510 -0.310 0.000 1.030 137 N CA 1.870 54.794 53.050 -0.210 0.000 0.856 137 N CB -0.440 37.941 38.487 -0.176 0.000 1.023 137 N HN 0.392 nan 8.380 nan 0.000 0.424 138 A N -0.052 122.401 122.820 -0.613 0.000 1.933 138 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 138 A C 2.339 179.725 177.584 -0.331 0.000 1.175 138 A CA 1.880 53.441 52.037 -0.793 0.000 0.628 138 A CB -1.173 16.652 19.000 -1.958 0.000 0.814 138 A HN 0.387 nan 8.150 nan 0.000 0.444 139 G N -0.220 108.454 108.800 -0.210 0.000 2.408 139 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 139 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 139 G C 1.506 176.411 174.900 0.007 0.000 1.150 139 G CA 0.997 46.130 45.100 0.054 0.000 0.776 139 G HN 0.481 nan 8.290 nan 0.000 0.542 140 I N 0.518 121.059 120.570 -0.048 0.000 2.202 140 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 140 I C 2.715 178.822 176.117 -0.016 0.000 1.091 140 I CA 0.570 61.859 61.300 -0.019 0.000 1.368 140 I CB -0.259 37.723 38.000 -0.029 0.000 1.058 140 I HN 0.002 nan 8.210 nan 0.000 0.410 141 V N 1.155 121.036 119.914 -0.055 0.000 2.490 141 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 141 V C 2.481 178.545 176.094 -0.050 0.000 1.061 141 V CA 1.766 64.033 62.300 -0.054 0.000 1.064 141 V CB -0.845 30.922 31.823 -0.092 0.000 0.670 141 V HN 0.436 nan 8.190 nan 0.000 0.461 142 K N 0.825 121.215 120.400 -0.016 0.000 2.001 142 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 142 K C 2.391 178.981 176.600 -0.018 0.000 1.048 142 K CA 2.143 58.426 56.287 -0.006 0.000 0.932 142 K CB -0.417 32.127 32.500 0.075 0.000 0.715 142 K HN 0.637 nan 8.250 nan 0.000 0.437 143 T N -0.020 114.536 114.554 0.004 0.000 2.788 143 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 143 T C 2.109 176.810 174.700 0.002 0.000 1.044 143 T CA 1.234 63.337 62.100 0.006 0.000 1.139 143 T CB -0.456 68.425 68.868 0.020 0.000 0.867 143 T HN 0.212 nan 8.240 nan 0.000 0.454 144 L N 0.253 121.482 121.223 0.009 0.000 2.131 144 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 144 L C 3.114 180.005 176.870 0.035 0.000 1.092 144 L CA 0.918 55.764 54.840 0.012 0.000 0.759 144 L CB -0.816 41.266 42.059 0.039 0.000 0.903 144 L HN 0.425 nan 8.230 nan 0.000 0.435 145 C N -0.018 119.293 119.300 0.017 0.000 2.457 145 C HA -0.085 4.375 4.460 -0.000 0.000 0.278 145 C C 2.599 177.678 174.990 0.148 0.000 1.309 145 C CA 0.364 59.417 59.018 0.059 0.000 1.735 145 C CB -0.602 26.959 27.740 -0.298 0.000 1.992 145 C HN 0.511 nan 8.230 nan 0.000 0.493 146 E N 0.605 120.835 120.200 0.050 0.000 2.153 146 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 146 E C 2.297 178.933 176.600 0.059 0.000 0.988 146 E CA 1.267 57.703 56.400 0.059 0.000 0.811 146 E CB -0.286 29.424 29.700 0.016 0.000 0.746 146 E HN 0.757 nan 8.360 nan 0.000 0.466 147 G N 1.541 110.361 108.800 0.032 0.000 2.404 147 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.214 147 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.214 147 G C 1.609 176.521 174.900 0.021 0.000 1.189 147 G CA 0.413 45.508 45.100 -0.009 0.000 0.789 147 G HN 0.082 nan 8.290 nan 0.000 0.533 148 I N 1.663 122.280 120.570 0.078 0.000 2.091 148 I HA -0.272 3.898 4.170 -0.000 0.000 0.239 148 I C 3.334 179.491 176.117 0.065 0.000 1.061 148 I CA 1.281 62.636 61.300 0.092 0.000 1.317 148 I CB -0.365 37.762 38.000 0.211 0.000 1.031 148 I HN 0.247 nan 8.210 nan 0.000 0.401 149 A N 0.414 123.342 122.820 0.179 0.000 1.986 149 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 149 A C 2.386 179.995 177.584 0.042 0.000 1.171 149 A CA 2.190 54.289 52.037 0.104 0.000 0.640 149 A CB -0.539 18.637 19.000 0.293 0.000 0.811 149 A HN 0.459 nan 8.150 nan 0.000 0.451 150 K N -0.920 119.506 120.400 0.044 0.000 2.029 150 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 150 K C 1.879 178.475 176.600 -0.007 0.000 1.042 150 K CA 1.590 57.886 56.287 0.016 0.000 0.949 150 K CB -0.303 32.205 32.500 0.013 0.000 0.740 150 K HN 0.494 nan 8.250 nan 0.000 0.442 151 C N 0.424 119.714 119.300 -0.017 0.000 2.485 151 C HA 0.135 4.594 4.460 -0.000 0.000 0.277 151 C C 1.380 176.348 174.990 -0.036 0.000 1.376 151 C CA -0.325 58.675 59.018 -0.031 0.000 1.759 151 C CB -0.800 26.910 27.740 -0.050 0.000 1.970 151 C HN 0.705 nan 8.230 nan 0.000 0.509 152 C N -2.326 116.948 119.300 -0.043 0.000 3.319 152 C HA 0.297 4.757 4.460 -0.000 0.000 0.200 152 C C -1.261 173.676 174.990 -0.090 0.000 1.332 152 C CA -1.264 57.719 59.018 -0.057 0.000 1.170 152 C CB -0.998 26.709 27.740 -0.055 0.000 1.855 152 C HN 0.312 nan 8.230 nan 0.000 0.593 153 P HA -0.129 nan 4.420 nan 0.000 0.226 153 P C 1.000 178.196 177.300 -0.174 0.000 1.146 153 P CA 1.327 64.335 63.100 -0.154 0.000 0.773 153 P CB 0.120 31.763 31.700 -0.095 0.000 0.772 154 R N -0.931 119.495 120.500 -0.123 0.000 2.397 154 R HA 0.357 4.697 4.340 -0.000 0.000 0.241 154 R C 0.778 177.015 176.300 -0.105 0.000 0.914 154 R CA -0.268 55.766 56.100 -0.111 0.000 1.071 154 R CB 0.531 30.787 30.300 -0.075 0.000 1.116 154 R HN 0.084 nan 8.270 nan 0.000 0.524 155 A N 1.624 124.379 122.820 -0.108 0.000 2.425 155 A HA 0.266 4.586 4.320 -0.000 0.000 0.249 155 A C 0.285 177.812 177.584 -0.095 0.000 1.084 155 A CA -0.279 51.706 52.037 -0.086 0.000 0.781 155 A CB 0.310 19.269 19.000 -0.068 0.000 1.019 155 A HN 0.051 nan 8.150 nan 0.000 0.490 156 I N 2.481 123.002 120.570 -0.081 0.000 2.496 156 I HA 0.162 4.332 4.170 -0.000 0.000 0.285 156 I C -0.007 176.093 176.117 -0.028 0.000 1.080 156 I CA 0.184 61.441 61.300 -0.071 0.000 1.404 156 I CB 0.773 38.712 38.000 -0.102 0.000 1.403 156 I HN 0.251 nan 8.210 nan 0.000 0.539 157 V N 7.173 127.098 119.914 0.018 0.000 2.417 157 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 157 V C 0.292 176.458 176.094 0.119 0.000 1.024 157 V CA -0.782 61.566 62.300 0.079 0.000 0.861 157 V CB 1.393 33.307 31.823 0.151 0.000 0.985 157 V HN 0.654 nan 8.190 nan 0.000 0.436 158 N N 4.135 122.908 118.700 0.122 0.000 2.609 158 N HA 0.378 5.118 4.740 -0.000 0.000 0.234 158 N C -0.948 174.632 175.510 0.117 0.000 1.001 158 N CA -0.635 52.520 53.050 0.176 0.000 0.926 158 N CB 1.308 39.917 38.487 0.204 0.000 1.130 158 N HN 0.438 nan 8.380 nan 0.000 0.510 159 L N 3.835 125.116 121.223 0.095 0.000 2.290 159 L HA 0.352 4.692 4.340 -0.000 0.000 0.284 159 L C 0.325 177.200 176.870 0.009 0.000 1.078 159 L CA 0.449 55.323 54.840 0.057 0.000 0.815 159 L CB 0.715 42.808 42.059 0.057 0.000 1.162 159 L HN 0.553 nan 8.230 nan 0.000 0.435 160 I N 1.491 122.067 120.570 0.010 0.000 4.439 160 I HA 0.139 4.309 4.170 -0.000 0.000 0.331 160 I C 0.518 176.641 176.117 0.010 0.000 1.345 160 I CA -0.031 61.264 61.300 -0.009 0.000 1.193 160 I CB 0.438 38.442 38.000 0.008 0.000 1.221 160 I HN 0.507 nan 8.210 nan 0.000 0.429 161 S N 2.724 118.430 115.700 0.010 0.000 2.544 161 S HA 0.011 4.481 4.470 -0.000 0.000 0.290 161 S C 0.311 174.913 174.600 0.003 0.000 1.276 161 S CA 0.177 58.377 58.200 0.001 0.000 1.075 161 S CB -0.057 63.133 63.200 -0.017 0.000 0.849 161 S HN 0.263 nan 8.310 nan 0.000 0.494 162 N N 3.830 122.534 118.700 0.006 0.000 2.518 162 N HA 0.252 4.992 4.740 -0.000 0.000 0.283 162 N C -2.559 172.957 175.510 0.009 0.000 1.119 162 N CA -1.510 51.549 53.050 0.015 0.000 0.983 162 N CB 0.991 39.483 38.487 0.009 0.000 1.139 162 N HN 0.283 nan 8.380 nan 0.000 0.465 163 P HA 0.091 nan 4.420 nan 0.000 0.293 163 P C 0.903 178.211 177.300 0.013 0.000 1.300 163 P CA -0.326 62.788 63.100 0.025 0.000 0.792 163 P CB 1.418 33.132 31.700 0.023 0.000 0.925 164 V N 3.193 123.111 119.914 0.007 0.000 2.392 164 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 164 V C 2.203 178.207 176.094 -0.150 0.000 1.059 164 V CA 1.807 64.086 62.300 -0.036 0.000 1.051 164 V CB -1.199 30.599 31.823 -0.041 0.000 0.658 164 V HN 0.559 nan 8.190 nan 0.000 0.455 165 N N 0.113 118.639 118.700 -0.290 0.000 2.364 165 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 165 N C 1.882 177.362 175.510 -0.049 0.000 1.022 165 N CA 1.688 54.497 53.050 -0.401 0.000 0.883 165 N CB -0.013 38.269 38.487 -0.342 0.000 0.965 165 N HN 0.499 nan 8.380 nan 0.000 0.438 166 S N -0.928 114.777 115.700 0.008 0.000 2.545 166 S HA -0.006 4.464 4.470 -0.000 0.000 0.232 166 S C 2.060 176.720 174.600 0.100 0.000 1.070 166 S CA 0.574 58.836 58.200 0.102 0.000 0.923 166 S CB 0.036 63.354 63.200 0.196 0.000 0.806 166 S HN 0.518 nan 8.310 nan 0.000 0.506 167 T N 1.442 116.031 114.554 0.058 0.000 2.708 167 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 167 T C 1.824 176.491 174.700 -0.055 0.000 1.037 167 T CA 1.302 63.395 62.100 -0.012 0.000 1.146 167 T CB -0.920 67.933 68.868 -0.026 0.000 0.865 167 T HN 0.114 nan 8.240 nan 0.000 0.435 168 V N 3.130 123.023 119.914 -0.036 0.000 2.255 168 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 168 V C -0.103 175.757 176.094 -0.391 0.000 1.051 168 V CA 2.067 64.285 62.300 -0.138 0.000 1.018 168 V CB -1.473 30.326 31.823 -0.040 0.000 0.641 168 V HN 0.398 nan 8.190 nan 0.000 0.445 169 P HA -0.119 nan 4.420 nan 0.000 0.218 169 P C 1.781 178.981 177.300 -0.166 0.000 1.148 169 P CA 1.486 64.301 63.100 -0.475 0.000 0.822 169 P CB -0.029 31.593 31.700 -0.129 0.000 0.784 170 I N -0.837 119.679 120.570 -0.090 0.000 2.202 170 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 170 I C 2.297 178.310 176.117 -0.173 0.000 1.091 170 I CA 1.387 62.663 61.300 -0.040 0.000 1.368 170 I CB -0.808 37.201 38.000 0.016 0.000 1.058 170 I HN -0.073 nan 8.210 nan 0.000 0.410 171 A N 0.959 123.629 122.820 -0.249 0.000 1.883 171 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 171 A C 2.582 179.809 177.584 -0.595 0.000 1.186 171 A CA 2.027 53.771 52.037 -0.488 0.000 0.624 171 A CB -0.968 17.835 19.000 -0.328 0.000 0.822 171 A HN 0.433 nan 8.150 nan 0.000 0.444 172 A N -0.362 122.293 122.820 -0.274 0.000 1.884 172 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 172 A C 1.961 179.295 177.584 -0.416 0.000 1.197 172 A CA 2.057 53.921 52.037 -0.287 0.000 0.637 172 A CB -0.582 18.348 19.000 -0.116 0.000 0.827 172 A HN 0.490 nan 8.150 nan 0.000 0.450 173 E N -0.256 119.790 120.200 -0.257 0.000 2.051 173 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 173 E C 2.248 178.757 176.600 -0.151 0.000 0.991 173 E CA 1.395 57.691 56.400 -0.173 0.000 0.799 173 E CB -0.912 28.737 29.700 -0.086 0.000 0.748 173 E HN 0.390 nan 8.360 nan 0.000 0.449 174 V N 1.182 120.968 119.914 -0.214 0.000 2.380 174 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 174 V C 2.167 178.231 176.094 -0.050 0.000 1.063 174 V CA 1.678 63.867 62.300 -0.186 0.000 1.055 174 V CB -0.629 31.013 31.823 -0.302 0.000 0.657 174 V HN 0.092 nan 8.190 nan 0.000 0.455 175 F N 0.453 120.409 119.950 0.010 0.000 2.206 175 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 175 F C 2.262 178.114 175.800 0.087 0.000 1.090 175 F CA 0.723 58.773 58.000 0.082 0.000 1.323 175 F CB -0.871 38.261 39.000 0.219 0.000 1.028 175 F HN 0.096 nan 8.300 nan 0.000 0.492 176 K N 0.482 120.991 120.400 0.182 0.000 2.063 176 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 176 K C 2.148 178.804 176.600 0.093 0.000 1.048 176 K CA 1.615 57.973 56.287 0.117 0.000 0.928 176 K CB -0.246 32.232 32.500 -0.036 0.000 0.713 176 K HN 0.162 nan 8.250 nan 0.000 0.442 177 K N 0.867 121.301 120.400 0.057 0.000 2.097 177 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 177 K C 1.863 178.500 176.600 0.061 0.000 1.050 177 K CA 1.271 57.582 56.287 0.040 0.000 0.938 177 K CB -0.050 32.457 32.500 0.011 0.000 0.718 177 K HN 0.119 nan 8.250 nan 0.000 0.442 178 A N 0.485 123.363 122.820 0.096 0.000 2.235 178 A HA 0.156 4.476 4.320 -0.000 0.000 0.208 178 A C 1.133 178.773 177.584 0.093 0.000 1.172 178 A CA 0.785 52.880 52.037 0.097 0.000 0.786 178 A CB -0.576 18.507 19.000 0.138 0.000 0.804 178 A HN 0.556 nan 8.150 nan 0.000 0.479 179 G N -0.343 108.522 108.800 0.108 0.000 2.295 179 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.287 179 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.287 179 G C 0.575 175.527 174.900 0.086 0.000 1.055 179 G CA 1.313 46.469 45.100 0.094 0.000 0.922 179 G HN 1.433 nan 8.290 nan 0.000 0.503 180 T N -4.198 110.431 114.554 0.125 0.000 3.087 180 T HA 0.303 4.653 4.350 -0.000 0.000 0.283 180 T C 0.607 175.330 174.700 0.037 0.000 0.956 180 T CA 0.106 62.232 62.100 0.043 0.000 0.894 180 T CB 0.325 69.191 68.868 -0.005 0.000 1.160 180 T HN 0.869 nan 8.240 nan 0.000 0.532 181 Y N 3.462 123.795 120.300 0.054 0.000 2.650 181 Y HA 0.412 4.962 4.550 -0.000 0.000 0.331 181 Y C -0.401 175.511 175.900 0.020 0.000 1.165 181 Y CA -0.813 57.345 58.100 0.097 0.000 1.473 181 Y CB 0.238 38.822 38.460 0.205 0.000 1.224 181 Y HN 0.179 nan 8.280 nan 0.000 0.533 182 D N 9.231 129.363 120.400 -0.447 0.000 2.542 182 D HA 0.229 4.869 4.640 -0.000 0.000 0.252 182 D C -2.159 173.787 176.300 -0.590 0.000 1.222 182 D CA -1.974 51.745 54.000 -0.468 0.000 0.895 182 D CB 2.245 42.890 40.800 -0.258 0.000 1.207 182 D HN 0.342 nan 8.370 nan 0.000 0.558 183 P HA -0.067 nan 4.420 nan 0.000 0.226 183 P C 0.763 177.968 177.300 -0.158 0.000 1.153 183 P CA 0.556 63.419 63.100 -0.396 0.000 0.777 183 P CB 0.618 32.138 31.700 -0.299 0.000 0.794 184 K N -0.281 120.020 120.400 -0.164 0.000 2.418 184 K HA 0.081 4.401 4.320 -0.000 0.000 0.195 184 K C 1.910 178.462 176.600 -0.082 0.000 1.035 184 K CA 0.360 56.586 56.287 -0.102 0.000 1.003 184 K CB 0.129 32.566 32.500 -0.105 0.000 0.793 184 K HN 0.121 nan 8.250 nan 0.000 0.494 185 R N 0.182 120.623 120.500 -0.098 0.000 2.397 185 R HA 0.150 4.490 4.340 -0.000 0.000 0.241 185 R C -0.471 175.821 176.300 -0.013 0.000 0.914 185 R CA -0.166 55.888 56.100 -0.077 0.000 1.071 185 R CB 0.476 30.700 30.300 -0.127 0.000 1.116 185 R HN -0.068 nan 8.270 nan 0.000 0.524 186 L N 1.635 122.885 121.223 0.045 0.000 2.319 186 L HA 0.467 4.806 4.340 -0.000 0.000 0.281 186 L C -1.639 175.312 176.870 0.136 0.000 1.005 186 L CA -0.798 54.129 54.840 0.145 0.000 0.828 186 L CB 1.336 43.569 42.059 0.290 0.000 1.227 186 L HN -0.153 nan 8.230 nan 0.000 0.415 187 L N 4.631 125.943 121.223 0.148 0.000 2.386 187 L HA 0.831 5.171 4.340 -0.000 0.000 0.271 187 L C 0.471 177.402 176.870 0.103 0.000 0.993 187 L CA -0.423 54.506 54.840 0.149 0.000 0.819 187 L CB 1.915 44.146 42.059 0.287 0.000 1.294 187 L HN 0.646 nan 8.230 nan 0.000 0.414 188 G N 1.385 110.217 108.800 0.054 0.000 2.322 188 G HA2 0.534 4.494 3.960 -0.000 0.000 0.309 188 G HA3 0.534 4.494 3.960 -0.000 0.000 0.309 188 G C -0.499 174.276 174.900 -0.209 0.000 1.121 188 G CA -0.510 44.603 45.100 0.023 0.000 0.886 188 G HN 0.369 nan 8.290 nan 0.000 0.447 189 V N 2.913 122.632 119.914 -0.325 0.000 2.397 189 V HA 0.171 4.291 4.120 -0.000 0.000 0.262 189 V C 1.339 177.042 176.094 -0.651 0.000 1.047 189 V CA 0.459 62.409 62.300 -0.583 0.000 1.003 189 V CB 0.336 31.928 31.823 -0.384 0.000 1.037 189 V HN 0.930 nan 8.190 nan 0.000 0.480 190 T N 0.993 115.180 114.554 -0.611 0.000 3.092 190 T HA 0.103 4.453 4.350 -0.000 0.000 0.258 190 T C 1.409 175.949 174.700 -0.268 0.000 1.031 190 T CA -0.194 61.596 62.100 -0.518 0.000 0.925 190 T CB 0.041 68.749 68.868 -0.267 0.000 1.036 190 T HN 0.353 nan 8.240 nan 0.000 0.544 191 M N 1.498 120.902 119.600 -0.327 0.000 2.103 191 M HA -0.050 4.430 4.480 -0.000 0.000 0.255 191 M C 1.798 178.045 176.300 -0.089 0.000 1.074 191 M CA 1.435 56.622 55.300 -0.188 0.000 1.090 191 M CB -0.886 31.609 32.600 -0.175 0.000 1.325 191 M HN 0.362 nan 8.290 nan 0.000 0.403 192 L N 0.246 121.439 121.223 -0.050 0.000 2.081 192 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 192 L C 1.759 178.639 176.870 0.017 0.000 1.080 192 L CA 2.053 56.903 54.840 0.017 0.000 0.754 192 L CB -1.156 40.949 42.059 0.076 0.000 0.893 192 L HN 0.380 nan 8.230 nan 0.000 0.433 193 D N -1.106 119.323 120.400 0.049 0.000 2.117 193 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 193 D C 2.296 178.586 176.300 -0.018 0.000 0.987 193 D CA 1.599 55.618 54.000 0.032 0.000 0.829 193 D CB -0.164 40.673 40.800 0.063 0.000 0.961 193 D HN 0.296 nan 8.370 nan 0.000 0.460 194 V N 1.041 120.938 119.914 -0.027 0.000 2.307 194 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 194 V C 2.747 178.807 176.094 -0.056 0.000 1.045 194 V CA 0.933 63.215 62.300 -0.030 0.000 1.024 194 V CB -0.460 31.350 31.823 -0.020 0.000 0.651 194 V HN 0.029 nan 8.190 nan 0.000 0.449 195 V N 0.084 119.964 119.914 -0.056 0.000 2.282 195 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 195 V C 2.586 178.572 176.094 -0.180 0.000 1.057 195 V CA 2.376 64.647 62.300 -0.048 0.000 1.032 195 V CB -0.838 30.999 31.823 0.023 0.000 0.645 195 V HN 0.474 nan 8.190 nan 0.000 0.447 196 R N -0.075 120.264 120.500 -0.269 0.000 2.066 196 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 196 R C 2.506 178.335 176.300 -0.785 0.000 1.131 196 R CA 1.419 57.090 56.100 -0.713 0.000 0.955 196 R CB -0.711 29.341 30.300 -0.415 0.000 0.851 196 R HN 0.533 nan 8.270 nan 0.000 0.432 197 A N 1.883 124.544 122.820 -0.264 0.000 1.892 197 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 197 A C 1.760 179.296 177.584 -0.081 0.000 1.188 197 A CA 1.892 53.882 52.037 -0.079 0.000 0.631 197 A CB -0.592 18.402 19.000 -0.010 0.000 0.822 197 A HN 0.291 nan 8.150 nan 0.000 0.447 198 N N -0.338 118.303 118.700 -0.097 0.000 2.084 198 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 198 N C 1.803 177.281 175.510 -0.054 0.000 1.030 198 N CA 2.022 55.049 53.050 -0.038 0.000 0.849 198 N CB -1.043 37.433 38.487 -0.018 0.000 1.012 198 N HN 0.533 nan 8.380 nan 0.000 0.423 199 T N 1.325 115.774 114.554 -0.175 0.000 2.720 199 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 199 T C 1.653 176.343 174.700 -0.017 0.000 1.037 199 T CA 0.989 62.996 62.100 -0.155 0.000 1.144 199 T CB -0.333 68.354 68.868 -0.302 0.000 0.864 199 T HN 0.094 nan 8.240 nan 0.000 0.444 200 F N 1.033 120.995 119.950 0.020 0.000 2.206 200 F HA 0.040 4.567 4.527 -0.000 0.000 0.298 200 F C 2.528 178.349 175.800 0.035 0.000 1.090 200 F CA -0.496 57.510 58.000 0.011 0.000 1.323 200 F CB -1.497 37.466 39.000 -0.062 0.000 1.028 200 F HN -0.019 nan 8.300 nan 0.000 0.492 201 V N 0.219 120.248 119.914 0.193 0.000 2.343 201 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 201 V C 2.654 178.859 176.094 0.185 0.000 1.051 201 V CA 1.699 64.096 62.300 0.161 0.000 1.036 201 V CB -1.427 30.482 31.823 0.145 0.000 0.654 201 V HN 0.337 nan 8.190 nan 0.000 0.451 202 A N -0.150 122.754 122.820 0.140 0.000 1.902 202 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 202 A C 2.157 179.817 177.584 0.126 0.000 1.181 202 A CA 1.887 53.995 52.037 0.119 0.000 0.623 202 A CB -0.474 18.574 19.000 0.079 0.000 0.818 202 A HN 0.641 nan 8.150 nan 0.000 0.443 203 E N -0.348 119.940 120.200 0.146 0.000 2.085 203 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 203 E C 1.979 178.664 176.600 0.142 0.000 0.994 203 E CA 1.335 57.821 56.400 0.143 0.000 0.801 203 E CB -0.327 29.483 29.700 0.182 0.000 0.743 203 E HN 0.420 nan 8.360 nan 0.000 0.453 204 V N 1.481 121.502 119.914 0.178 0.000 2.270 204 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 204 V C 2.184 178.378 176.094 0.165 0.000 1.043 204 V CA 1.458 63.864 62.300 0.176 0.000 1.014 204 V CB -0.369 31.586 31.823 0.221 0.000 0.645 204 V HN 0.260 nan 8.190 nan 0.000 0.447 205 L N 0.677 122.013 121.223 0.189 0.000 2.622 205 L HA 0.181 4.521 4.340 -0.000 0.000 0.233 205 L C 1.672 178.597 176.870 0.092 0.000 1.156 205 L CA 0.800 55.727 54.840 0.145 0.000 0.866 205 L CB -1.030 41.122 42.059 0.154 0.000 0.980 205 L HN 0.586 nan 8.230 nan 0.000 0.448 206 G N 0.896 109.750 108.800 0.089 0.000 2.249 206 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.273 206 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.273 206 G C 0.004 174.937 174.900 0.056 0.000 1.036 206 G CA 0.211 45.349 45.100 0.063 0.000 0.824 206 G HN 0.288 nan 8.290 nan 0.000 0.504 207 L N -0.735 120.527 121.223 0.065 0.000 2.313 207 L HA 0.542 4.882 4.340 -0.000 0.000 0.268 207 L C 0.249 177.149 176.870 0.051 0.000 1.010 207 L CA -1.239 53.633 54.840 0.054 0.000 0.814 207 L CB 1.246 43.341 42.059 0.059 0.000 1.304 207 L HN 0.103 nan 8.230 nan 0.000 0.441 208 D N 2.445 122.869 120.400 0.040 0.000 2.343 208 D HA 0.080 4.720 4.640 -0.000 0.000 0.255 208 D C -1.643 174.680 176.300 0.038 0.000 1.187 208 D CA -1.564 52.457 54.000 0.035 0.000 0.875 208 D CB 1.720 42.537 40.800 0.028 0.000 1.136 208 D HN 0.239 nan 8.370 nan 0.000 0.469 209 P HA -0.148 nan 4.420 nan 0.000 0.222 209 P C 1.063 178.385 177.300 0.036 0.000 1.142 209 P CA 0.847 63.966 63.100 0.032 0.000 0.788 209 P CB 0.388 32.097 31.700 0.016 0.000 0.767 210 R N -0.006 120.516 120.500 0.037 0.000 2.090 210 R HA -0.023 4.317 4.340 -0.000 0.000 0.228 210 R C 1.120 177.443 176.300 0.038 0.000 1.110 210 R CA 0.976 57.101 56.100 0.042 0.000 0.973 210 R CB -0.329 29.995 30.300 0.040 0.000 0.869 210 R HN 0.205 nan 8.270 nan 0.000 0.440 211 D N 0.605 121.026 120.400 0.035 0.000 2.519 211 D HA 0.083 4.723 4.640 -0.000 0.000 0.238 211 D C -0.617 175.706 176.300 0.038 0.000 1.192 211 D CA 0.411 54.431 54.000 0.033 0.000 0.835 211 D CB 0.529 41.346 40.800 0.029 0.000 0.975 211 D HN -0.078 nan 8.370 nan 0.000 0.490 212 V N 0.428 120.367 119.914 0.042 0.000 2.888 212 V HA 0.299 4.418 4.120 -0.000 0.000 0.309 212 V C -0.878 175.243 176.094 0.046 0.000 1.114 212 V CA -0.822 61.509 62.300 0.051 0.000 0.940 212 V CB 3.341 35.203 31.823 0.065 0.000 1.021 212 V HN -0.074 nan 8.190 nan 0.000 0.426 213 D N 2.194 122.624 120.400 0.051 0.000 2.970 213 D HA 0.502 5.142 4.640 -0.000 0.000 0.230 213 D C -1.359 174.974 176.300 0.055 0.000 1.276 213 D CA -0.115 53.911 54.000 0.044 0.000 0.910 213 D CB 2.704 43.525 40.800 0.035 0.000 1.590 213 D HN 0.257 nan 8.370 nan 0.000 0.551 214 V N 4.109 124.054 119.914 0.051 0.000 2.407 214 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 214 V C -2.137 173.986 176.094 0.050 0.000 1.018 214 V CA -1.459 60.878 62.300 0.062 0.000 0.842 214 V CB 1.866 33.728 31.823 0.064 0.000 0.996 214 V HN 0.340 nan 8.190 nan 0.000 0.426 215 P HA 0.244 nan 4.420 nan 0.000 0.271 215 P C -0.865 176.468 177.300 0.055 0.000 1.216 215 P CA 0.006 63.139 63.100 0.055 0.000 0.771 215 P CB 1.678 33.415 31.700 0.061 0.000 0.864 216 V N 4.258 124.199 119.914 0.045 0.000 2.444 216 V HA 0.313 4.433 4.120 -0.000 0.000 0.294 216 V C 0.707 176.820 176.094 0.032 0.000 1.022 216 V CA -0.626 61.694 62.300 0.032 0.000 0.850 216 V CB 1.813 33.644 31.823 0.013 0.000 0.992 216 V HN 0.510 nan 8.190 nan 0.000 0.426 217 V N 2.283 122.218 119.914 0.035 0.000 3.204 217 V HA 1.128 5.248 4.120 -0.000 0.000 0.316 217 V C 0.688 176.689 176.094 -0.156 0.000 1.160 217 V CA 0.318 62.634 62.300 0.027 0.000 1.044 217 V CB 1.116 33.055 31.823 0.193 0.000 1.136 217 V HN 1.495 nan 8.190 nan 0.000 0.455 218 G N 0.373 108.819 108.800 -0.590 0.000 2.947 218 G HA2 0.276 4.236 3.960 -0.000 0.000 0.251 218 G HA3 0.276 4.236 3.960 -0.000 0.000 0.251 218 G C 0.403 174.864 174.900 -0.732 0.000 1.481 218 G CA 0.022 44.487 45.100 -1.057 0.000 1.006 218 G HN 2.190 nan 8.290 nan 0.000 0.561 219 G N -1.973 106.582 108.800 -0.408 0.000 3.105 219 G HA2 0.569 4.529 3.960 -0.000 0.000 0.277 219 G HA3 0.569 4.529 3.960 -0.000 0.000 0.277 219 G C -0.913 173.818 174.900 -0.282 0.000 1.375 219 G CA 0.502 45.340 45.100 -0.437 0.000 0.962 219 G HN 1.232 nan 8.290 nan 0.000 0.541 220 H N -0.577 118.212 119.070 -0.470 0.000 2.474 220 H HA 0.703 5.259 4.556 -0.000 0.000 0.250 220 H C -0.154 175.036 175.328 -0.231 0.000 1.307 220 H CA 0.100 55.962 56.048 -0.310 0.000 1.058 220 H CB -0.175 29.395 29.762 -0.319 0.000 1.693 220 H HN 0.732 nan 8.280 nan 0.000 0.552 221 A N -0.095 122.561 122.820 -0.274 0.000 2.573 221 A HA 0.532 4.852 4.320 -0.000 0.000 0.299 221 A C 0.927 178.405 177.584 -0.176 0.000 1.060 221 A CA -0.240 51.649 52.037 -0.247 0.000 0.736 221 A CB 0.194 19.070 19.000 -0.206 0.000 1.280 221 A HN 0.821 nan 8.150 nan 0.000 0.401 222 G N 0.324 109.031 108.800 -0.154 0.000 2.698 222 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.337 222 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.337 222 G C 1.301 176.138 174.900 -0.105 0.000 1.286 222 G CA 2.112 47.143 45.100 -0.116 0.000 1.000 222 G HN 2.351 nan 8.290 nan 0.000 0.547 223 V N -1.717 118.142 119.914 -0.091 0.000 3.620 223 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 223 V C 2.076 178.119 176.094 -0.086 0.000 1.288 223 V CA 2.253 64.503 62.300 -0.084 0.000 1.178 223 V CB -0.023 31.755 31.823 -0.074 0.000 0.986 223 V HN 0.842 nan 8.190 nan 0.000 0.431 224 T N 0.712 115.204 114.554 -0.104 0.000 3.043 224 T HA 0.290 4.640 4.350 -0.000 0.000 0.263 224 T C 0.799 175.419 174.700 -0.132 0.000 1.094 224 T CA 0.239 62.269 62.100 -0.117 0.000 1.127 224 T CB -0.507 68.269 68.868 -0.153 0.000 0.905 224 T HN 0.558 nan 8.240 nan 0.000 0.490 225 I N 2.905 123.406 120.570 -0.117 0.000 2.494 225 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 225 I C -0.497 175.581 176.117 -0.065 0.000 1.106 225 I CA -0.277 60.968 61.300 -0.091 0.000 1.369 225 I CB 0.662 38.617 38.000 -0.075 0.000 1.410 225 I HN 0.082 nan 8.210 nan 0.000 0.523 226 L N 11.027 132.219 121.223 -0.053 0.000 2.335 226 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 226 L C -2.288 174.589 176.870 0.012 0.000 1.037 226 L CA -2.074 52.755 54.840 -0.019 0.000 0.895 226 L CB 0.688 42.754 42.059 0.011 0.000 1.266 226 L HN 0.280 nan 8.230 nan 0.000 0.439 227 P HA 0.099 nan 4.420 nan 0.000 0.277 227 P C -0.360 176.977 177.300 0.062 0.000 1.354 227 P CA -0.169 62.953 63.100 0.036 0.000 0.891 227 P CB 0.385 32.102 31.700 0.028 0.000 1.058 228 L N 4.738 126.007 121.223 0.077 0.000 2.388 228 L HA 0.091 4.431 4.340 -0.000 0.000 0.252 228 L C 1.892 178.837 176.870 0.125 0.000 1.357 228 L CA -0.263 54.638 54.840 0.101 0.000 1.214 228 L CB -0.615 41.502 42.059 0.097 0.000 1.392 228 L HN 0.305 nan 8.230 nan 0.000 0.432 229 L N 0.537 121.843 121.223 0.138 0.000 2.349 229 L HA -0.219 4.121 4.340 -0.000 0.000 0.220 229 L C 2.610 179.682 176.870 0.336 0.000 1.130 229 L CA 1.269 56.231 54.840 0.202 0.000 0.791 229 L CB -0.386 41.705 42.059 0.054 0.000 0.918 229 L HN 0.768 nan 8.230 nan 0.000 0.444 230 S N -1.078 114.760 115.700 0.229 0.000 2.436 230 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 230 S C 1.643 176.319 174.600 0.128 0.000 1.014 230 S CA 0.357 58.665 58.200 0.181 0.000 0.950 230 S CB -0.174 63.108 63.200 0.137 0.000 0.784 230 S HN 0.511 nan 8.310 nan 0.000 0.504 231 Q N 1.147 121.018 119.800 0.119 0.000 2.282 231 Q HA 0.347 4.687 4.340 -0.000 0.000 0.205 231 Q C -0.013 176.040 176.000 0.088 0.000 0.915 231 Q CA -0.276 55.577 55.803 0.084 0.000 0.949 231 Q CB 0.344 29.125 28.738 0.071 0.000 1.035 231 Q HN 0.450 nan 8.270 nan 0.000 0.484 232 V N 1.549 121.540 119.914 0.129 0.000 2.740 232 V HA 0.005 4.125 4.120 -0.000 0.000 0.303 232 V C -0.357 175.782 176.094 0.075 0.000 1.054 232 V CA 0.473 62.854 62.300 0.136 0.000 1.106 232 V CB 0.720 32.691 31.823 0.247 0.000 0.957 232 V HN 0.168 nan 8.190 nan 0.000 0.486 233 K N 8.077 128.517 120.400 0.066 0.000 2.426 233 K HA 0.497 4.817 4.320 -0.000 0.000 0.254 233 K C -2.631 173.995 176.600 0.043 0.000 0.936 233 K CA -1.697 54.614 56.287 0.039 0.000 0.801 233 K CB 2.121 34.639 32.500 0.029 0.000 1.139 233 K HN 0.517 nan 8.250 nan 0.000 0.424 234 P HA 0.059 nan 4.420 nan 0.000 0.270 234 P C -2.594 174.704 177.300 -0.004 0.000 1.223 234 P CA -1.225 61.881 63.100 0.010 0.000 0.785 234 P CB -0.254 31.448 31.700 0.003 0.000 0.923 235 P HA 0.047 nan 4.420 nan 0.000 0.263 235 P C -0.558 176.681 177.300 -0.101 0.000 1.195 235 P CA 0.565 63.640 63.100 -0.042 0.000 0.762 235 P CB 0.316 31.997 31.700 -0.032 0.000 0.799 236 S N 1.664 117.247 115.700 -0.194 0.000 2.549 236 S HA 0.483 4.953 4.470 -0.000 0.000 0.280 236 S C -0.431 173.808 174.600 -0.601 0.000 1.109 236 S CA -0.647 57.328 58.200 -0.376 0.000 0.905 236 S CB 1.572 64.503 63.200 -0.448 0.000 1.081 236 S HN 0.539 nan 8.310 nan 0.000 0.477 237 S N 1.614 117.010 115.700 -0.507 0.000 2.462 237 S HA 0.808 5.278 4.470 -0.000 0.000 0.294 237 S C -0.908 173.410 174.600 -0.471 0.000 1.144 237 S CA -0.552 57.407 58.200 -0.401 0.000 1.088 237 S CB 0.016 63.113 63.200 -0.172 0.000 1.009 237 S HN 0.402 nan 8.310 nan 0.000 0.484 238 F N 1.072 121.027 119.950 0.008 0.000 2.541 238 F HA 0.623 5.150 4.527 -0.000 0.000 0.331 238 F C 1.204 176.993 175.800 -0.018 0.000 1.057 238 F CA -0.856 57.146 58.000 0.002 0.000 0.975 238 F CB 1.500 40.505 39.000 0.009 0.000 1.246 238 F HN 0.737 nan 8.300 nan 0.000 0.484 239 T N -2.186 112.483 114.554 0.192 0.000 2.874 239 T HA 0.166 4.516 4.350 -0.000 0.000 0.281 239 T C 0.815 175.533 174.700 0.030 0.000 0.994 239 T CA -0.643 61.502 62.100 0.075 0.000 1.015 239 T CB 1.420 70.316 68.868 0.047 0.000 1.028 239 T HN 0.752 nan 8.240 nan 0.000 0.523 240 Q N 0.001 119.786 119.800 -0.025 0.000 2.135 240 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 240 Q C 2.074 178.009 176.000 -0.108 0.000 0.981 240 Q CA 1.738 57.478 55.803 -0.105 0.000 0.856 240 Q CB -0.104 28.583 28.738 -0.085 0.000 0.902 240 Q HN 0.878 nan 8.270 nan 0.000 0.425 241 E N 0.749 120.922 120.200 -0.045 0.000 2.058 241 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 241 E C 1.501 178.097 176.600 -0.006 0.000 0.997 241 E CA 1.702 58.085 56.400 -0.029 0.000 0.801 241 E CB -0.046 29.640 29.700 -0.024 0.000 0.746 241 E HN 0.527 nan 8.360 nan 0.000 0.450 242 E N 0.216 120.426 120.200 0.016 0.000 2.107 242 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 242 E C 2.365 178.941 176.600 -0.041 0.000 0.982 242 E CA 0.963 57.392 56.400 0.047 0.000 0.809 242 E CB -0.078 29.696 29.700 0.123 0.000 0.756 242 E HN 0.372 nan 8.360 nan 0.000 0.459 243 I N 0.607 121.107 120.570 -0.117 0.000 2.226 243 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 243 I C 2.621 178.637 176.117 -0.169 0.000 1.100 243 I CA 0.741 61.904 61.300 -0.228 0.000 1.374 243 I CB -0.291 37.521 38.000 -0.313 0.000 1.057 243 I HN 0.054 nan 8.210 nan 0.000 0.413 244 S N 0.117 115.711 115.700 -0.178 0.000 2.355 244 S HA -0.235 4.235 4.470 -0.000 0.000 0.222 244 S C 2.153 176.801 174.600 0.080 0.000 1.031 244 S CA 1.269 59.468 58.200 -0.000 0.000 0.993 244 S CB -0.391 62.800 63.200 -0.016 0.000 0.859 244 S HN 0.506 nan 8.310 nan 0.000 0.453 245 Y N 1.962 122.224 120.300 -0.064 0.000 2.114 245 Y HA -0.065 4.485 4.550 -0.000 0.000 0.284 245 Y C 1.866 177.710 175.900 -0.094 0.000 1.143 245 Y CA 1.736 59.791 58.100 -0.075 0.000 1.135 245 Y CB -0.620 37.790 38.460 -0.084 0.000 0.980 245 Y HN 0.236 nan 8.280 nan 0.000 0.499 246 L N -0.548 120.517 121.223 -0.265 0.000 2.017 246 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 246 L C 2.373 179.109 176.870 -0.223 0.000 1.073 246 L CA 1.983 56.609 54.840 -0.357 0.000 0.745 246 L CB -0.988 40.941 42.059 -0.216 0.000 0.894 246 L HN 0.215 nan 8.230 nan 0.000 0.432 247 T N -1.242 113.263 114.554 -0.081 0.000 2.833 247 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 247 T C 1.392 176.052 174.700 -0.066 0.000 1.054 247 T CA 1.692 63.789 62.100 -0.006 0.000 1.135 247 T CB -0.264 68.693 68.868 0.149 0.000 0.869 247 T HN 0.435 nan 8.240 nan 0.000 0.466 248 D N 0.869 121.200 120.400 -0.115 0.000 2.084 248 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 248 D C 2.315 178.480 176.300 -0.225 0.000 0.981 248 D CA 0.941 54.858 54.000 -0.138 0.000 0.841 248 D CB -0.145 40.587 40.800 -0.112 0.000 0.997 248 D HN 0.156 nan 8.370 nan 0.000 0.454 249 R N -0.038 120.206 120.500 -0.427 0.000 2.096 249 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 249 R C 2.523 178.635 176.300 -0.314 0.000 1.139 249 R CA 1.648 57.423 56.100 -0.541 0.000 0.952 249 R CB -0.464 29.203 30.300 -1.055 0.000 0.854 249 R HN 0.343 nan 8.270 nan 0.000 0.436 250 I N 0.648 121.130 120.570 -0.146 0.000 2.208 250 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 250 I C 2.349 178.482 176.117 0.028 0.000 1.097 250 I CA 1.566 62.940 61.300 0.123 0.000 1.363 250 I CB -0.282 37.789 38.000 0.117 0.000 1.051 250 I HN 0.348 nan 8.210 nan 0.000 0.413 251 Q N 0.211 119.983 119.800 -0.047 0.000 2.230 251 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 251 Q C 0.810 176.761 176.000 -0.081 0.000 0.963 251 Q CA 0.813 56.575 55.803 -0.067 0.000 0.866 251 Q CB 0.040 28.732 28.738 -0.076 0.000 0.931 251 Q HN 0.507 nan 8.270 nan 0.000 0.452 252 N N -0.457 118.192 118.700 -0.085 0.000 2.338 252 N HA 0.091 4.831 4.740 -0.000 0.000 0.251 252 N C 0.904 176.374 175.510 -0.066 0.000 1.199 252 N CA 0.218 53.218 53.050 -0.083 0.000 0.879 252 N CB 1.056 39.489 38.487 -0.090 0.000 1.159 252 N HN 0.201 nan 8.380 nan 0.000 0.514 253 G N 0.682 109.470 108.800 -0.019 0.000 2.442 253 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 253 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 253 G C 1.489 176.408 174.900 0.031 0.000 1.141 253 G CA 1.066 46.203 45.100 0.061 0.000 0.763 253 G HN 0.356 nan 8.290 nan 0.000 0.554 254 G N 0.896 109.686 108.800 -0.016 0.000 2.511 254 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 254 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 254 G C 2.052 176.938 174.900 -0.023 0.000 1.218 254 G CA 2.629 47.712 45.100 -0.029 0.000 0.788 254 G HN 0.611 nan 8.290 nan 0.000 0.560 255 T N -0.734 113.797 114.554 -0.037 0.000 2.849 255 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 255 T C 2.005 176.691 174.700 -0.023 0.000 1.066 255 T CA 1.889 63.970 62.100 -0.032 0.000 1.130 255 T CB -0.314 68.529 68.868 -0.041 0.000 0.864 255 T HN 0.546 nan 8.240 nan 0.000 0.481 256 E N 0.586 120.773 120.200 -0.023 0.000 2.097 256 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 256 E C 2.056 178.657 176.600 0.002 0.000 1.000 256 E CA 1.630 58.020 56.400 -0.018 0.000 0.804 256 E CB -0.169 29.517 29.700 -0.024 0.000 0.740 256 E HN 0.512 nan 8.360 nan 0.000 0.454 257 V N 0.189 120.111 119.914 0.013 0.000 2.407 257 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 257 V C 2.413 178.511 176.094 0.007 0.000 1.041 257 V CA 1.079 63.389 62.300 0.018 0.000 1.040 257 V CB -0.000 31.840 31.823 0.029 0.000 0.671 257 V HN 0.187 nan 8.190 nan 0.000 0.455 258 V N 0.207 120.120 119.914 -0.001 0.000 2.332 258 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 258 V C 2.442 178.533 176.094 -0.006 0.000 1.055 258 V CA 2.510 64.806 62.300 -0.006 0.000 1.038 258 V CB -0.545 31.270 31.823 -0.014 0.000 0.651 258 V HN 0.630 nan 8.190 nan 0.000 0.450 259 E N 0.079 120.274 120.200 -0.008 0.000 2.017 259 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 259 E C 2.268 178.865 176.600 -0.004 0.000 0.997 259 E CA 1.450 57.845 56.400 -0.008 0.000 0.804 259 E CB -0.393 29.301 29.700 -0.011 0.000 0.757 259 E HN 0.545 nan 8.360 nan 0.000 0.448 260 A N 0.822 123.642 122.820 0.000 0.000 1.986 260 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 260 A C 1.771 179.357 177.584 0.004 0.000 1.171 260 A CA 1.518 53.557 52.037 0.004 0.000 0.640 260 A CB -0.358 18.648 19.000 0.010 0.000 0.811 260 A HN 0.124 nan 8.150 nan 0.000 0.451 261 K N -0.691 119.711 120.400 0.003 0.000 2.476 261 K HA 0.381 4.701 4.320 -0.000 0.000 0.196 261 K C 0.370 176.970 176.600 -0.000 0.000 1.025 261 K CA 0.402 56.690 56.287 0.002 0.000 1.138 261 K CB -0.306 32.196 32.500 0.003 0.000 0.860 261 K HN 0.656 nan 8.250 nan 0.000 0.515 262 A N 0.821 123.640 122.820 -0.001 0.000 2.303 262 A HA -0.173 4.147 4.320 -0.000 0.000 0.286 262 A C 1.211 178.793 177.584 -0.004 0.000 1.429 262 A CA 0.667 52.703 52.037 -0.003 0.000 0.738 262 A CB -2.342 16.656 19.000 -0.002 0.000 1.149 262 A HN 0.712 nan 8.150 nan 0.000 0.364 263 G N -0.225 108.572 108.800 -0.005 0.000 2.916 263 G HA2 0.008 3.968 3.960 -0.000 0.000 0.234 263 G HA3 0.008 3.968 3.960 -0.000 0.000 0.234 263 G C 1.194 176.090 174.900 -0.006 0.000 1.147 263 G CA 1.628 46.724 45.100 -0.007 0.000 0.788 263 G HN 2.647 nan 8.290 nan 0.000 0.536 264 A N 0.798 123.616 122.820 -0.004 0.000 2.807 264 A HA 0.737 5.057 4.320 -0.000 0.000 0.307 264 A C 1.011 178.594 177.584 -0.003 0.000 1.532 264 A CA 1.008 53.043 52.037 -0.004 0.000 1.215 264 A CB -0.639 18.359 19.000 -0.003 0.000 1.127 264 A HN 2.469 nan 8.150 nan 0.000 0.543 265 G N 0.748 109.546 108.800 -0.003 0.000 2.535 265 G HA2 0.440 4.400 3.960 -0.000 0.000 0.662 265 G HA3 0.440 4.400 3.960 -0.000 0.000 0.662 265 G C -0.451 174.449 174.900 -0.000 0.000 1.417 265 G CA -0.275 44.825 45.100 -0.001 0.000 0.866 265 G HN 1.657 nan 8.290 nan 0.000 0.647 266 S N 0.472 116.173 115.700 0.002 0.000 2.801 266 S HA 0.951 5.421 4.470 -0.000 0.000 0.312 266 S C 0.755 175.362 174.600 0.011 0.000 1.112 266 S CA 0.023 58.224 58.200 0.003 0.000 0.943 266 S CB 1.487 64.685 63.200 -0.002 0.000 1.269 266 S HN 2.448 nan 8.310 nan 0.000 0.558 267 A N 0.554 123.384 122.820 0.016 0.000 2.498 267 A HA 0.498 4.818 4.320 -0.000 0.000 0.239 267 A C 1.113 178.715 177.584 0.030 0.000 1.068 267 A CA 0.447 52.501 52.037 0.027 0.000 0.766 267 A CB -0.582 18.439 19.000 0.035 0.000 1.003 267 A HN 1.315 nan 8.150 nan 0.000 0.497 268 T N -0.239 114.336 114.554 0.034 0.000 3.449 268 T HA 0.112 4.462 4.350 -0.000 0.000 0.268 268 T C 1.602 176.331 174.700 0.049 0.000 0.996 268 T CA 0.550 62.672 62.100 0.036 0.000 1.125 268 T CB -0.750 68.134 68.868 0.026 0.000 1.172 268 T HN 0.274 nan 8.240 nan 0.000 0.430 269 L N 2.658 123.908 121.223 0.045 0.000 1.961 269 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 269 L C 3.201 180.124 176.870 0.089 0.000 1.072 269 L CA 2.022 56.894 54.840 0.053 0.000 0.749 269 L CB -0.935 41.141 42.059 0.028 0.000 0.889 269 L HN 0.536 nan 8.230 nan 0.000 0.432 270 S N -0.461 115.287 115.700 0.079 0.000 2.419 270 S HA -0.277 4.193 4.470 -0.000 0.000 0.235 270 S C 1.917 176.625 174.600 0.179 0.000 1.019 270 S CA 1.590 59.870 58.200 0.134 0.000 0.982 270 S CB -0.497 62.753 63.200 0.084 0.000 0.789 270 S HN 0.315 nan 8.310 nan 0.000 0.490 271 M N 2.973 122.640 119.600 0.111 0.000 2.077 271 M HA 0.215 4.695 4.480 -0.000 0.000 0.261 271 M C 2.302 178.654 176.300 0.087 0.000 1.070 271 M CA 1.684 57.036 55.300 0.087 0.000 1.125 271 M CB -1.333 31.305 32.600 0.064 0.000 1.339 271 M HN 0.338 nan 8.290 nan 0.000 0.409 272 A N -0.789 122.088 122.820 0.095 0.000 1.917 272 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 272 A C 2.202 179.857 177.584 0.119 0.000 1.182 272 A CA 2.086 54.178 52.037 0.091 0.000 0.633 272 A CB -1.623 17.430 19.000 0.087 0.000 0.819 272 A HN 0.762 nan 8.150 nan 0.000 0.448 273 Y N 0.765 121.080 120.300 0.026 0.000 2.114 273 Y HA -0.170 4.380 4.550 -0.000 0.000 0.282 273 Y C 2.563 178.483 175.900 0.033 0.000 1.165 273 Y CA 1.438 59.553 58.100 0.025 0.000 1.148 273 Y CB -0.712 37.756 38.460 0.014 0.000 0.972 273 Y HN 0.299 nan 8.280 nan 0.000 0.504 274 A N 0.599 123.327 122.820 -0.153 0.000 1.897 274 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 274 A C 2.480 180.004 177.584 -0.100 0.000 1.181 274 A CA 1.722 53.617 52.037 -0.236 0.000 0.620 274 A CB -1.521 17.429 19.000 -0.083 0.000 0.821 274 A HN 0.636 nan 8.150 nan 0.000 0.443 275 A N -0.395 122.414 122.820 -0.018 0.000 1.865 275 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 275 A C 2.260 179.878 177.584 0.057 0.000 1.191 275 A CA 2.020 54.083 52.037 0.045 0.000 0.623 275 A CB -1.100 17.929 19.000 0.048 0.000 0.826 275 A HN 0.394 nan 8.150 nan 0.000 0.444 276 V N 0.372 120.292 119.914 0.010 0.000 2.261 276 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 276 V C 2.571 178.641 176.094 -0.040 0.000 1.047 276 V CA 2.535 64.834 62.300 -0.001 0.000 1.015 276 V CB -0.737 31.096 31.823 0.017 0.000 0.642 276 V HN 0.772 nan 8.190 nan 0.000 0.446 277 K N -0.307 120.020 120.400 -0.121 0.000 2.034 277 K HA -0.298 4.022 4.320 -0.000 0.000 0.214 277 K C 2.106 178.682 176.600 -0.040 0.000 1.051 277 K CA 2.504 58.704 56.287 -0.144 0.000 0.931 277 K CB -0.469 31.830 32.500 -0.334 0.000 0.715 277 K HN 0.365 nan 8.250 nan 0.000 0.446 278 F N 1.010 120.877 119.950 -0.138 0.000 2.186 278 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 278 F C 2.010 177.763 175.800 -0.079 0.000 1.090 278 F CA 1.219 59.161 58.000 -0.096 0.000 1.307 278 F CB -0.575 38.372 39.000 -0.088 0.000 1.019 278 F HN 0.164 nan 8.300 nan 0.000 0.489 279 A N -0.099 122.659 122.820 -0.103 0.000 1.877 279 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 279 A C 1.947 179.402 177.584 -0.216 0.000 1.186 279 A CA 2.054 53.986 52.037 -0.173 0.000 0.620 279 A CB -1.324 17.649 19.000 -0.046 0.000 0.822 279 A HN 0.483 nan 8.150 nan 0.000 0.443 280 D N -0.372 119.941 120.400 -0.144 0.000 2.149 280 D HA -0.055 4.585 4.640 -0.000 0.000 0.198 280 D C 1.974 178.169 176.300 -0.175 0.000 0.990 280 D CA 1.612 55.539 54.000 -0.121 0.000 0.839 280 D CB -0.163 40.597 40.800 -0.067 0.000 0.948 280 D HN 0.361 nan 8.370 nan 0.000 0.460 281 A N -0.341 122.341 122.820 -0.230 0.000 1.877 281 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 281 A C 2.602 179.989 177.584 -0.329 0.000 1.186 281 A CA 1.526 53.411 52.037 -0.253 0.000 0.620 281 A CB -1.108 17.727 19.000 -0.274 0.000 0.822 281 A HN 0.504 nan 8.150 nan 0.000 0.443 282 C N -0.682 118.329 119.300 -0.482 0.000 2.413 282 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 282 C C 2.675 177.434 174.990 -0.386 0.000 1.265 282 C CA 1.059 59.813 59.018 -0.439 0.000 1.752 282 C CB -1.535 25.923 27.740 -0.470 0.000 1.998 282 C HN 0.612 nan 8.230 nan 0.000 0.489 283 L N 0.003 121.001 121.223 -0.375 0.000 2.005 283 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 283 L C 2.865 179.509 176.870 -0.376 0.000 1.072 283 L CA 1.491 56.041 54.840 -0.484 0.000 0.744 283 L CB -0.740 41.143 42.059 -0.292 0.000 0.895 283 L HN 0.288 nan 8.230 nan 0.000 0.433 284 R N 0.001 120.381 120.500 -0.201 0.000 2.139 284 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 284 R C 2.290 178.522 176.300 -0.113 0.000 1.145 284 R CA 1.238 57.275 56.100 -0.105 0.000 0.976 284 R CB -0.608 29.647 30.300 -0.075 0.000 0.866 284 R HN 0.481 nan 8.270 nan 0.000 0.449 285 G N 0.859 109.556 108.800 -0.171 0.000 2.404 285 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 285 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 285 G C 1.407 176.219 174.900 -0.147 0.000 1.189 285 G CA 0.202 45.217 45.100 -0.140 0.000 0.789 285 G HN 0.126 nan 8.290 nan 0.000 0.533 286 L N 0.015 121.075 121.223 -0.273 0.000 2.127 286 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 286 L C 2.912 179.761 176.870 -0.036 0.000 1.089 286 L CA 1.131 55.802 54.840 -0.282 0.000 0.757 286 L CB -0.328 41.309 42.059 -0.704 0.000 0.899 286 L HN 0.213 nan 8.230 nan 0.000 0.434 287 R N 0.168 120.672 120.500 0.006 0.000 2.120 287 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 287 R C 1.349 177.728 176.300 0.131 0.000 1.123 287 R CA 1.392 57.660 56.100 0.281 0.000 0.975 287 R CB 0.008 30.438 30.300 0.216 0.000 0.866 287 R HN 0.434 nan 8.270 nan 0.000 0.446 288 G N -0.079 108.749 108.800 0.047 0.000 2.198 288 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.156 288 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.156 288 G C -0.819 174.089 174.900 0.013 0.000 1.012 288 G CA -0.070 45.047 45.100 0.028 0.000 0.692 288 G HN 0.394 nan 8.290 nan 0.000 0.492 289 D N 1.019 121.422 120.400 0.006 0.000 2.400 289 D HA 0.551 5.191 4.640 -0.000 0.000 0.238 289 D C 0.836 177.135 176.300 -0.001 0.000 1.157 289 D CA 1.261 55.262 54.000 0.002 0.000 0.889 289 D CB 1.056 41.852 40.800 -0.006 0.000 1.199 289 D HN 0.698 nan 8.370 nan 0.000 0.436 290 A N 0.188 123.011 122.820 0.006 0.000 2.281 290 A HA 0.659 4.979 4.320 -0.000 0.000 0.329 290 A C 1.146 178.739 177.584 0.016 0.000 1.122 290 A CA -0.228 51.816 52.037 0.012 0.000 0.850 290 A CB 0.817 19.826 19.000 0.014 0.000 1.207 290 A HN 0.865 nan 8.150 nan 0.000 0.495 291 G N -0.611 108.206 108.800 0.029 0.000 2.233 291 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.270 291 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.270 291 G C 0.170 175.090 174.900 0.033 0.000 1.011 291 G CA 0.397 45.518 45.100 0.036 0.000 0.762 291 G HN 1.368 nan 8.290 nan 0.000 0.511 292 V N 1.548 121.477 119.914 0.026 0.000 2.326 292 V HA 0.335 4.455 4.120 -0.000 0.000 0.249 292 V C 0.891 177.013 176.094 0.047 0.000 1.114 292 V CA 0.135 62.442 62.300 0.013 0.000 1.028 292 V CB 0.233 32.041 31.823 -0.025 0.000 1.170 292 V HN 0.354 nan 8.190 nan 0.000 0.494 293 I N 4.609 125.218 120.570 0.065 0.000 2.354 293 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 293 I C 0.002 176.183 176.117 0.107 0.000 0.989 293 I CA -0.291 61.077 61.300 0.114 0.000 1.188 293 I CB 1.477 39.527 38.000 0.084 0.000 1.342 293 I HN 0.428 nan 8.210 nan 0.000 0.457 294 E N 4.206 124.501 120.200 0.157 0.000 2.408 294 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 294 E C -1.557 175.162 176.600 0.198 0.000 0.935 294 E CA -0.582 55.932 56.400 0.190 0.000 0.775 294 E CB 2.504 32.386 29.700 0.304 0.000 1.277 294 E HN 0.469 nan 8.360 nan 0.000 0.455 295 C N 1.346 120.728 119.300 0.137 0.000 2.388 295 C HA 0.869 5.329 4.460 -0.000 0.000 0.362 295 C C 0.176 175.169 174.990 0.005 0.000 1.266 295 C CA -0.012 59.057 59.018 0.085 0.000 2.028 295 C CB -0.247 27.519 27.740 0.043 0.000 2.440 295 C HN 0.653 nan 8.230 nan 0.000 0.547 296 A N 2.589 125.420 122.820 0.019 0.000 2.577 296 A HA 0.607 4.927 4.320 -0.000 0.000 0.297 296 A C -1.099 176.518 177.584 0.054 0.000 1.060 296 A CA -0.466 51.527 52.037 -0.073 0.000 0.697 296 A CB 0.538 19.520 19.000 -0.030 0.000 1.281 296 A HN 0.725 nan 8.150 nan 0.000 0.402 297 F N 3.453 123.328 119.950 -0.124 0.000 2.434 297 F HA 0.501 5.028 4.527 -0.000 0.000 0.358 297 F C 0.340 176.172 175.800 0.052 0.000 1.136 297 F CA 0.273 58.245 58.000 -0.046 0.000 1.157 297 F CB 0.461 39.399 39.000 -0.104 0.000 1.167 297 F HN 0.760 nan 8.300 nan 0.000 0.539 298 V N 1.824 121.578 119.914 -0.268 0.000 3.084 298 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 298 V C -0.259 175.850 176.094 0.026 0.000 1.311 298 V CA -0.904 61.328 62.300 -0.113 0.000 1.062 298 V CB 1.070 32.908 31.823 0.025 0.000 1.113 298 V HN 0.551 nan 8.190 nan 0.000 0.468 299 S N 1.704 117.514 115.700 0.183 0.000 2.423 299 S HA 0.558 5.028 4.470 -0.000 0.000 0.302 299 S C 0.043 174.602 174.600 -0.069 0.000 1.143 299 S CA 0.327 58.538 58.200 0.019 0.000 1.080 299 S CB -1.281 61.975 63.200 0.093 0.000 1.081 299 S HN 1.848 nan 8.310 nan 0.000 0.522 300 S N 3.995 119.637 115.700 -0.097 0.000 2.599 300 S HA 0.553 5.023 4.470 -0.000 0.000 0.287 300 S C -0.529 174.021 174.600 -0.083 0.000 1.105 300 S CA -0.875 57.294 58.200 -0.052 0.000 0.899 300 S CB 1.726 64.946 63.200 0.034 0.000 1.100 300 S HN 0.527 nan 8.310 nan 0.000 0.482 301 Q N 0.926 120.680 119.800 -0.077 0.000 2.186 301 Q HA 0.414 4.754 4.340 -0.000 0.000 0.241 301 Q C 0.732 176.676 176.000 -0.092 0.000 0.849 301 Q CA -0.026 55.724 55.803 -0.088 0.000 1.053 301 Q CB 0.295 28.988 28.738 -0.076 0.000 1.146 301 Q HN 0.636 nan 8.270 nan 0.000 0.475 302 V N -0.467 119.386 119.914 -0.101 0.000 3.217 302 V HA 0.012 4.132 4.120 -0.000 0.000 0.264 302 V C 0.941 176.893 176.094 -0.237 0.000 1.135 302 V CA 1.636 63.862 62.300 -0.124 0.000 1.142 302 V CB -0.473 31.307 31.823 -0.072 0.000 0.754 302 V HN 0.552 nan 8.190 nan 0.000 0.484 303 T N -3.571 110.820 114.554 -0.272 0.000 2.681 303 T HA 0.282 4.632 4.350 -0.000 0.000 0.296 303 T C 0.687 175.287 174.700 -0.167 0.000 1.157 303 T CA -0.076 61.845 62.100 -0.299 0.000 1.025 303 T CB 1.724 70.251 68.868 -0.569 0.000 1.441 303 T HN 0.108 nan 8.240 nan 0.000 0.504 304 E N 0.095 120.222 120.200 -0.123 0.000 2.358 304 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 304 E C 0.409 176.982 176.600 -0.044 0.000 1.010 304 E CA 0.108 56.467 56.400 -0.069 0.000 0.856 304 E CB -0.393 29.281 29.700 -0.044 0.000 0.795 304 E HN 0.388 nan 8.360 nan 0.000 0.504 305 L N 3.401 124.608 121.223 -0.027 0.000 2.426 305 L HA 0.108 4.448 4.340 -0.000 0.000 0.271 305 L C -1.262 175.599 176.870 -0.016 0.000 1.169 305 L CA -1.757 53.112 54.840 0.050 0.000 0.836 305 L CB 0.556 42.736 42.059 0.201 0.000 1.112 305 L HN -0.109 nan 8.230 nan 0.000 0.465 306 P HA -0.058 nan 4.420 nan 0.000 0.225 306 P C -0.278 176.639 177.300 -0.639 0.000 1.156 306 P CA 1.011 63.900 63.100 -0.352 0.000 0.787 306 P CB 0.325 31.785 31.700 -0.400 0.000 0.802 307 F N -0.669 119.315 119.950 0.056 0.000 2.551 307 F HA 0.606 5.133 4.527 -0.000 0.000 0.316 307 F C -0.221 175.652 175.800 0.123 0.000 1.089 307 F CA -1.019 56.908 58.000 -0.122 0.000 0.915 307 F CB 1.723 40.550 39.000 -0.290 0.000 1.186 307 F HN -0.279 nan 8.300 nan 0.000 0.456 308 F N 1.004 120.909 119.950 -0.074 0.000 2.708 308 F HA 0.648 5.175 4.527 -0.000 0.000 0.309 308 F C -1.310 174.625 175.800 0.224 0.000 1.120 308 F CA -1.058 57.081 58.000 0.230 0.000 0.978 308 F CB 1.210 40.294 39.000 0.139 0.000 1.283 308 F HN 0.596 nan 8.300 nan 0.000 0.439 309 A N 3.200 126.058 122.820 0.064 0.000 2.276 309 A HA 0.762 5.082 4.320 -0.000 0.000 0.300 309 A C -0.625 177.049 177.584 0.149 0.000 1.235 309 A CA 0.519 52.632 52.037 0.127 0.000 0.867 309 A CB 0.269 19.295 19.000 0.045 0.000 1.137 309 A HN 1.353 nan 8.150 nan 0.000 0.527 310 S N 2.205 118.020 115.700 0.192 0.000 2.578 310 S HA 0.468 4.938 4.470 -0.000 0.000 0.272 310 S C -1.028 173.685 174.600 0.188 0.000 1.145 310 S CA -1.101 57.228 58.200 0.215 0.000 0.835 310 S CB 0.537 63.910 63.200 0.288 0.000 1.104 310 S HN 0.662 nan 8.310 nan 0.000 0.458 311 K N 1.146 121.669 120.400 0.204 0.000 2.511 311 K HA 0.343 4.663 4.320 -0.000 0.000 0.280 311 K C 0.060 176.858 176.600 0.329 0.000 1.008 311 K CA 0.131 56.565 56.287 0.244 0.000 1.050 311 K CB 0.060 32.690 32.500 0.217 0.000 0.889 311 K HN 0.746 nan 8.250 nan 0.000 0.484 312 V N 0.189 120.264 119.914 0.269 0.000 2.876 312 V HA 0.491 4.611 4.120 -0.000 0.000 0.312 312 V C -0.524 175.679 176.094 0.183 0.000 1.085 312 V CA -1.274 61.123 62.300 0.161 0.000 0.945 312 V CB 1.867 33.754 31.823 0.107 0.000 1.017 312 V HN 0.765 nan 8.190 nan 0.000 0.428 313 R N 3.114 123.659 120.500 0.074 0.000 2.229 313 R HA 0.639 4.979 4.340 -0.000 0.000 0.328 313 R C -0.988 175.321 176.300 0.016 0.000 1.009 313 R CA -0.663 55.501 56.100 0.106 0.000 0.864 313 R CB 0.964 31.324 30.300 0.099 0.000 1.085 313 R HN 0.878 nan 8.270 nan 0.000 0.453 314 L N 4.410 125.636 121.223 0.005 0.000 2.290 314 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 314 L C 0.859 177.693 176.870 -0.061 0.000 1.078 314 L CA -0.371 54.437 54.840 -0.054 0.000 0.815 314 L CB 1.376 43.368 42.059 -0.111 0.000 1.162 314 L HN 0.804 nan 8.230 nan 0.000 0.435 315 G N 2.099 110.857 108.800 -0.071 0.000 3.211 315 G HA2 0.397 4.357 3.960 -0.000 0.000 0.262 315 G HA3 0.397 4.357 3.960 -0.000 0.000 0.262 315 G C 0.407 175.260 174.900 -0.078 0.000 1.352 315 G CA -0.663 44.399 45.100 -0.062 0.000 1.004 315 G HN 0.589 nan 8.290 nan 0.000 0.559 316 R N -0.216 120.252 120.500 -0.055 0.000 2.241 316 R HA 0.013 4.353 4.340 -0.000 0.000 0.224 316 R C 0.473 176.739 176.300 -0.057 0.000 1.101 316 R CA 0.939 57.011 56.100 -0.047 0.000 0.995 316 R CB 0.092 30.383 30.300 -0.015 0.000 0.870 316 R HN 0.347 nan 8.270 nan 0.000 0.463 317 N N -0.405 118.256 118.700 -0.065 0.000 2.291 317 N HA 0.150 4.890 4.740 -0.000 0.000 0.244 317 N C 0.429 175.889 175.510 -0.083 0.000 1.216 317 N CA 0.643 53.651 53.050 -0.070 0.000 0.879 317 N CB 1.819 40.269 38.487 -0.062 0.000 1.167 317 N HN 0.271 nan 8.380 nan 0.000 0.515 318 G N 1.709 110.453 108.800 -0.093 0.000 2.754 318 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.241 318 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.241 318 G C -0.494 174.361 174.900 -0.074 0.000 1.281 318 G CA -0.666 44.380 45.100 -0.090 0.000 0.971 318 G HN 0.162 nan 8.290 nan 0.000 0.569 319 I N 1.992 122.528 120.570 -0.058 0.000 2.452 319 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 319 I C 1.261 177.334 176.117 -0.074 0.000 1.079 319 I CA 0.246 61.514 61.300 -0.053 0.000 1.387 319 I CB 1.461 39.437 38.000 -0.040 0.000 1.404 319 I HN 0.641 nan 8.210 nan 0.000 0.522 320 E N 4.988 125.141 120.200 -0.079 0.000 2.415 320 E HA 0.069 4.419 4.350 -0.000 0.000 0.197 320 E C -0.040 176.486 176.600 -0.124 0.000 1.007 320 E CA 0.355 56.705 56.400 -0.083 0.000 0.890 320 E CB 0.528 30.191 29.700 -0.060 0.000 0.891 320 E HN 0.654 nan 8.360 nan 0.000 0.496 321 E N -0.986 119.106 120.200 -0.180 0.000 2.537 321 E HA 0.195 4.545 4.350 -0.000 0.000 0.301 321 E C -1.721 174.637 176.600 -0.402 0.000 0.990 321 E CA -0.497 55.718 56.400 -0.307 0.000 0.828 321 E CB 1.063 30.511 29.700 -0.421 0.000 1.243 321 E HN -0.116 nan 8.360 nan 0.000 0.414 322 V N 4.879 124.605 119.914 -0.313 0.000 2.350 322 V HA 0.340 4.460 4.120 -0.000 0.000 0.276 322 V C -0.552 175.398 176.094 -0.240 0.000 1.028 322 V CA -0.447 61.730 62.300 -0.205 0.000 0.860 322 V CB 0.190 31.967 31.823 -0.077 0.000 0.990 322 V HN 0.548 nan 8.190 nan 0.000 0.453 323 Y N 2.260 122.585 120.300 0.042 0.000 2.295 323 Y HA 0.389 4.939 4.550 -0.000 0.000 0.331 323 Y C 1.291 177.218 175.900 0.045 0.000 1.311 323 Y CA -0.215 57.908 58.100 0.039 0.000 1.430 323 Y CB 0.817 39.304 38.460 0.044 0.000 1.339 323 Y HN 0.723 nan 8.280 nan 0.000 0.552 324 S N 0.361 116.201 115.700 0.233 0.000 2.645 324 S HA 0.262 4.732 4.470 -0.000 0.000 0.266 324 S C 0.919 175.602 174.600 0.138 0.000 1.258 324 S CA -0.759 57.520 58.200 0.131 0.000 0.990 324 S CB 0.478 63.732 63.200 0.090 0.000 0.967 324 S HN 0.665 nan 8.310 nan 0.000 0.556 325 L N 1.247 122.534 121.223 0.106 0.000 2.131 325 L HA 0.168 4.508 4.340 -0.000 0.000 0.210 325 L C 1.678 178.604 176.870 0.093 0.000 1.092 325 L CA 1.018 55.930 54.840 0.121 0.000 0.759 325 L CB -1.834 40.292 42.059 0.113 0.000 0.903 325 L HN 1.160 nan 8.230 nan 0.000 0.435 326 G N -0.192 108.651 108.800 0.071 0.000 2.660 326 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.247 326 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.247 326 G C -2.592 172.338 174.900 0.050 0.000 1.328 326 G CA -0.572 44.560 45.100 0.054 0.000 0.884 326 G HN 0.099 nan 8.290 nan 0.000 0.531 327 P HA 0.469 nan 4.420 nan 0.000 0.276 327 P C -0.270 177.064 177.300 0.057 0.000 1.264 327 P CA 0.140 63.267 63.100 0.044 0.000 0.769 327 P CB 0.462 32.184 31.700 0.037 0.000 0.840 328 L N 3.518 124.776 121.223 0.057 0.000 2.334 328 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 328 L C 0.981 177.893 176.870 0.070 0.000 1.013 328 L CA -1.013 53.869 54.840 0.069 0.000 0.816 328 L CB 1.458 43.556 42.059 0.065 0.000 1.278 328 L HN 0.369 nan 8.230 nan 0.000 0.431 329 N N -0.129 118.625 118.700 0.090 0.000 2.538 329 N HA 0.125 4.865 4.740 -0.000 0.000 0.292 329 N C 0.540 176.111 175.510 0.102 0.000 1.262 329 N CA -0.679 52.428 53.050 0.095 0.000 0.976 329 N CB 0.523 39.080 38.487 0.117 0.000 1.161 329 N HN 0.566 nan 8.380 nan 0.000 0.598 330 E N -0.528 119.736 120.200 0.107 0.000 2.021 330 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 330 E C 1.582 178.265 176.600 0.139 0.000 1.015 330 E CA 1.509 57.973 56.400 0.106 0.000 0.824 330 E CB -0.853 28.909 29.700 0.104 0.000 0.762 330 E HN 0.601 nan 8.360 nan 0.000 0.454 331 Y N 1.318 121.640 120.300 0.038 0.000 2.181 331 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 331 Y C 1.902 177.823 175.900 0.037 0.000 1.179 331 Y CA 2.419 60.540 58.100 0.035 0.000 1.179 331 Y CB -0.112 38.371 38.460 0.038 0.000 0.973 331 Y HN 0.237 nan 8.280 nan 0.000 0.519 332 E N -0.945 119.312 120.200 0.094 0.000 2.122 332 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 332 E C 2.288 178.893 176.600 0.008 0.000 0.977 332 E CA 0.593 57.007 56.400 0.023 0.000 0.820 332 E CB -0.135 29.619 29.700 0.090 0.000 0.770 332 E HN 0.446 nan 8.360 nan 0.000 0.462 333 R N 0.625 121.144 120.500 0.032 0.000 2.096 333 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 333 R C 2.348 178.650 176.300 0.003 0.000 1.127 333 R CA 0.993 57.109 56.100 0.026 0.000 0.968 333 R CB -0.252 30.069 30.300 0.034 0.000 0.861 333 R HN 0.211 nan 8.270 nan 0.000 0.440 334 I N -0.161 120.397 120.570 -0.019 0.000 2.163 334 I HA -0.153 4.017 4.170 -0.000 0.000 0.240 334 I C 2.584 178.654 176.117 -0.080 0.000 1.081 334 I CA 1.429 62.703 61.300 -0.043 0.000 1.353 334 I CB -0.772 37.196 38.000 -0.053 0.000 1.054 334 I HN 0.287 nan 8.210 nan 0.000 0.407 335 G N 1.316 110.024 108.800 -0.153 0.000 2.440 335 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 335 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 335 G C 1.666 176.537 174.900 -0.047 0.000 1.154 335 G CA 0.800 45.806 45.100 -0.157 0.000 0.767 335 G HN 0.282 nan 8.290 nan 0.000 0.552 336 L N 0.576 121.799 121.223 0.000 0.000 2.079 336 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 336 L C 2.447 179.359 176.870 0.070 0.000 1.081 336 L CA 2.428 57.315 54.840 0.077 0.000 0.752 336 L CB -0.547 41.562 42.059 0.083 0.000 0.896 336 L HN 0.205 nan 8.230 nan 0.000 0.433 337 E N 0.046 120.262 120.200 0.026 0.000 2.072 337 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 337 E C 2.202 178.813 176.600 0.018 0.000 0.985 337 E CA 1.405 57.818 56.400 0.022 0.000 0.801 337 E CB -0.083 29.621 29.700 0.006 0.000 0.750 337 E HN 0.505 nan 8.360 nan 0.000 0.452 338 K N -0.242 120.156 120.400 -0.005 0.000 2.097 338 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 338 K C 2.085 178.686 176.600 0.001 0.000 1.050 338 K CA 0.976 57.255 56.287 -0.014 0.000 0.938 338 K CB -0.148 32.326 32.500 -0.043 0.000 0.718 338 K HN 0.123 nan 8.250 nan 0.000 0.442 339 A N 2.121 124.950 122.820 0.016 0.000 1.851 339 A HA -0.230 4.089 4.320 -0.000 0.000 0.216 339 A C 1.924 179.560 177.584 0.087 0.000 1.195 339 A CA 1.692 53.749 52.037 0.034 0.000 0.622 339 A CB -0.422 18.613 19.000 0.058 0.000 0.831 339 A HN 0.179 nan 8.150 nan 0.000 0.444 340 K N -0.064 120.425 120.400 0.148 0.000 2.044 340 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 340 K C 2.075 178.733 176.600 0.097 0.000 1.049 340 K CA 1.932 58.321 56.287 0.171 0.000 0.927 340 K CB -0.260 32.317 32.500 0.128 0.000 0.713 340 K HN 0.483 nan 8.250 nan 0.000 0.443 341 K N 0.904 121.337 120.400 0.056 0.000 1.975 341 K HA -0.251 4.069 4.320 -0.000 0.000 0.225 341 K C 2.184 178.799 176.600 0.024 0.000 1.050 341 K CA 1.940 58.246 56.287 0.031 0.000 0.992 341 K CB -0.302 32.205 32.500 0.012 0.000 0.738 341 K HN 0.211 nan 8.250 nan 0.000 0.446 342 E N 0.799 121.003 120.200 0.006 0.000 2.130 342 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 342 E C 2.053 178.650 176.600 -0.005 0.000 0.998 342 E CA 1.038 57.430 56.400 -0.013 0.000 0.806 342 E CB -0.006 29.673 29.700 -0.035 0.000 0.738 342 E HN 0.144 nan 8.360 nan 0.000 0.459 343 L N 0.953 122.190 121.223 0.025 0.000 2.017 343 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 343 L C 2.317 179.242 176.870 0.092 0.000 1.073 343 L CA 2.230 57.102 54.840 0.053 0.000 0.745 343 L CB -1.089 41.040 42.059 0.117 0.000 0.894 343 L HN 0.154 nan 8.230 nan 0.000 0.432 344 A N -0.331 122.549 122.820 0.099 0.000 1.884 344 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 344 A C 2.371 179.995 177.584 0.067 0.000 1.197 344 A CA 2.188 54.283 52.037 0.096 0.000 0.637 344 A CB -1.726 17.316 19.000 0.069 0.000 0.827 344 A HN 0.560 nan 8.150 nan 0.000 0.450 345 G N -1.167 107.651 108.800 0.030 0.000 2.421 345 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 345 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 345 G C 1.829 176.718 174.900 -0.018 0.000 1.171 345 G CA 1.340 46.440 45.100 0.000 0.000 0.775 345 G HN 0.508 nan 8.290 nan 0.000 0.543 346 S N 0.675 116.360 115.700 -0.026 0.000 2.365 346 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 346 S C 2.273 176.876 174.600 0.005 0.000 1.039 346 S CA 1.222 59.388 58.200 -0.056 0.000 1.033 346 S CB -0.294 62.866 63.200 -0.067 0.000 0.887 346 S HN 0.390 nan 8.310 nan 0.000 0.447 347 I N 1.121 121.749 120.570 0.096 0.000 2.286 347 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 347 I C 2.708 178.909 176.117 0.140 0.000 1.115 347 I CA 1.264 62.675 61.300 0.184 0.000 1.392 347 I CB -0.358 37.825 38.000 0.305 0.000 1.065 347 I HN 0.249 nan 8.210 nan 0.000 0.418 348 E N 1.772 122.028 120.200 0.093 0.000 2.031 348 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 348 E C 2.088 178.722 176.600 0.057 0.000 0.994 348 E CA 1.592 58.035 56.400 0.073 0.000 0.800 348 E CB -0.218 29.509 29.700 0.045 0.000 0.752 348 E HN 0.224 nan 8.360 nan 0.000 0.447 349 K N -0.816 119.577 120.400 -0.012 0.000 2.127 349 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 349 K C 1.956 178.603 176.600 0.079 0.000 1.047 349 K CA 1.704 57.940 56.287 -0.085 0.000 0.927 349 K CB -0.531 31.760 32.500 -0.347 0.000 0.716 349 K HN 0.266 nan 8.250 nan 0.000 0.450 350 G N -0.139 108.745 108.800 0.141 0.000 2.408 350 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.213 350 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.213 350 G C 1.452 176.500 174.900 0.248 0.000 1.177 350 G CA 0.474 45.754 45.100 0.300 0.000 0.802 350 G HN 0.175 nan 8.290 nan 0.000 0.533 351 V N 1.052 121.066 119.914 0.168 0.000 2.332 351 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 351 V C 3.021 179.189 176.094 0.123 0.000 1.055 351 V CA 2.272 64.651 62.300 0.132 0.000 1.038 351 V CB -0.521 31.377 31.823 0.124 0.000 0.651 351 V HN 0.444 nan 8.190 nan 0.000 0.450 352 S N -0.610 115.172 115.700 0.138 0.000 2.356 352 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 352 S C 1.912 176.603 174.600 0.152 0.000 1.032 352 S CA 1.906 60.178 58.200 0.120 0.000 1.005 352 S CB -0.511 62.755 63.200 0.112 0.000 0.867 352 S HN 0.565 nan 8.310 nan 0.000 0.449 353 F N 1.983 121.997 119.950 0.108 0.000 2.141 353 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 353 F C 1.750 177.569 175.800 0.032 0.000 1.079 353 F CA 1.542 59.606 58.000 0.107 0.000 1.264 353 F CB -0.238 38.868 39.000 0.176 0.000 1.011 353 F HN 0.245 nan 8.300 nan 0.000 0.487 354 I N 0.278 120.821 120.570 -0.044 0.000 2.385 354 I HA -0.097 4.073 4.170 -0.000 0.000 0.244 354 I C 2.190 178.229 176.117 -0.129 0.000 1.089 354 I CA 0.991 62.194 61.300 -0.163 0.000 1.410 354 I CB -1.205 36.764 38.000 -0.051 0.000 1.117 354 I HN 0.112 nan 8.210 nan 0.000 0.429 355 R N 0.461 120.930 120.500 -0.052 0.000 2.339 355 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 355 R C 0.978 177.251 176.300 -0.046 0.000 1.018 355 R CA 0.122 56.199 56.100 -0.039 0.000 1.036 355 R CB -0.221 30.075 30.300 -0.007 0.000 0.899 355 R HN 0.219 nan 8.270 nan 0.000 0.473 356 S N 0.000 115.659 115.700 -0.068 0.000 2.498 356 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 356 S CA 0.000 58.164 58.200 -0.061 0.000 1.107 356 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 356 S HN 0.000 nan 8.310 nan 0.000 0.517