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 1sev_1_A 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 3.961 3.960 0.002 0.000 0.244 44 G C 0.000 174.428 174.900 -0.787 0.000 0.946 44 G CA 0.000 44.724 45.100 -0.627 0.000 0.502 45 F N 0.696 120.629 119.950 -0.028 0.000 2.541 45 F HA 0.670 5.199 4.527 0.002 0.000 0.331 45 F C 0.596 176.370 175.800 -0.043 0.000 1.057 45 F CA -0.760 57.217 58.000 -0.039 0.000 0.975 45 F CB 1.922 40.895 39.000 -0.045 0.000 1.246 45 F HN 0.021 nan 8.300 nan 0.000 0.484 46 K N 1.430 121.918 120.400 0.148 0.000 2.213 46 K HA 0.676 4.998 4.320 0.002 0.000 0.270 46 K C -1.319 175.285 176.600 0.008 0.000 1.002 46 K CA -0.629 55.667 56.287 0.016 0.000 0.868 46 K CB 1.973 34.432 32.500 -0.067 0.000 1.093 46 K HN 0.330 nan 8.250 nan 0.000 0.454 47 V N 1.723 121.636 119.914 -0.002 0.000 2.656 47 V HA 0.612 4.733 4.120 0.002 0.000 0.307 47 V C -0.734 175.381 176.094 0.034 0.000 1.051 47 V CA -0.921 61.389 62.300 0.017 0.000 0.893 47 V CB 1.804 33.657 31.823 0.049 0.000 0.999 47 V HN 0.915 nan 8.190 nan 0.000 0.426 48 A N 5.175 128.020 122.820 0.042 0.000 2.365 48 A HA 0.937 5.258 4.320 0.002 0.000 0.318 48 A C -0.980 176.672 177.584 0.112 0.000 1.091 48 A CA -0.562 51.540 52.037 0.109 0.000 0.763 48 A CB 1.116 20.154 19.000 0.064 0.000 1.248 48 A HN 0.754 nan 8.150 nan 0.000 0.442 49 I N 2.710 123.376 120.570 0.160 0.000 2.410 49 I HA 0.262 4.433 4.170 0.002 0.000 0.286 49 I C -0.896 175.334 176.117 0.188 0.000 1.009 49 I CA -0.247 61.137 61.300 0.141 0.000 1.111 49 I CB 1.567 39.641 38.000 0.123 0.000 1.262 49 I HN 0.477 nan 8.210 nan 0.000 0.443 50 L N 6.563 127.889 121.223 0.172 0.000 2.255 50 L HA 0.551 4.893 4.340 0.002 0.000 0.289 50 L C 0.849 177.837 176.870 0.195 0.000 1.046 50 L CA -0.310 54.685 54.840 0.260 0.000 0.816 50 L CB 0.853 43.014 42.059 0.170 0.000 1.197 50 L HN 0.997 nan 8.230 nan 0.000 0.427 51 G N 2.220 111.129 108.800 0.181 0.000 2.226 51 G HA2 -0.161 3.801 3.960 0.002 0.000 0.176 51 G HA3 -0.161 3.801 3.960 0.002 0.000 0.176 51 G C 0.683 175.613 174.900 0.049 0.000 1.042 51 G CA -0.051 45.095 45.100 0.078 0.000 0.732 51 G HN 0.780 nan 8.290 nan 0.000 0.494 52 A N -0.592 122.260 122.820 0.054 0.000 2.172 52 A HA 0.526 4.848 4.320 0.002 0.000 0.216 52 A C 2.339 179.930 177.584 0.013 0.000 1.154 52 A CA 1.984 54.049 52.037 0.046 0.000 0.701 52 A CB -0.119 18.924 19.000 0.071 0.000 0.789 52 A HN 1.821 nan 8.150 nan 0.000 0.465 53 A N -0.776 122.036 122.820 -0.013 0.000 2.308 53 A HA 0.520 4.841 4.320 0.002 0.000 0.217 53 A C 1.337 178.913 177.584 -0.014 0.000 1.216 53 A CA 0.605 52.629 52.037 -0.022 0.000 0.864 53 A CB -0.468 18.505 19.000 -0.046 0.000 0.902 53 A HN 0.592 nan 8.150 nan 0.000 0.499 54 G N -1.433 107.364 108.800 -0.004 0.000 2.535 54 G HA2 0.398 4.359 3.960 0.002 0.000 0.282 54 G HA3 0.398 4.359 3.960 0.002 0.000 0.282 54 G C 1.139 176.043 174.900 0.006 0.000 1.350 54 G CA 0.080 45.180 45.100 -0.000 0.000 1.039 54 G HN 0.378 nan 8.290 nan 0.000 0.509 55 G N -0.653 108.151 108.800 0.007 0.000 2.459 55 G HA2 -0.202 3.760 3.960 0.002 0.000 0.217 55 G HA3 -0.202 3.760 3.960 0.002 0.000 0.217 55 G C 1.621 176.532 174.900 0.019 0.000 1.183 55 G CA 1.119 46.225 45.100 0.011 0.000 0.776 55 G HN 0.460 nan 8.290 nan 0.000 0.552 56 I N 0.934 121.517 120.570 0.022 0.000 2.277 56 I HA 0.020 4.192 4.170 0.002 0.000 0.243 56 I C 3.145 179.283 176.117 0.035 0.000 1.094 56 I CA 0.759 62.078 61.300 0.031 0.000 1.393 56 I CB -0.712 37.307 38.000 0.032 0.000 1.078 56 I HN 0.244 nan 8.210 nan 0.000 0.417 57 G N 0.581 109.400 108.800 0.033 0.000 2.529 57 G HA2 -0.292 3.670 3.960 0.002 0.000 0.219 57 G HA3 -0.292 3.670 3.960 0.002 0.000 0.219 57 G C 1.559 176.480 174.900 0.036 0.000 1.177 57 G CA 0.717 45.840 45.100 0.038 0.000 0.773 57 G HN 0.401 nan 8.290 nan 0.000 0.573 58 Q N 0.384 120.199 119.800 0.025 0.000 2.002 58 Q HA -0.105 4.237 4.340 0.002 0.000 0.204 58 Q C 0.175 176.192 176.000 0.029 0.000 0.988 58 Q CA 1.917 57.732 55.803 0.021 0.000 0.843 58 Q CB -0.804 27.939 28.738 0.009 0.000 0.908 58 Q HN 0.455 nan 8.270 nan 0.000 0.420 59 P HA -0.167 nan 4.420 nan 0.000 0.220 59 P C 1.415 178.746 177.300 0.051 0.000 1.148 59 P CA 1.065 64.190 63.100 0.041 0.000 0.803 59 P CB -0.038 31.689 31.700 0.045 0.000 0.782 60 L N -0.385 120.869 121.223 0.051 0.000 2.027 60 L HA -0.094 4.247 4.340 0.002 0.000 0.206 60 L C 2.538 179.440 176.870 0.054 0.000 1.074 60 L CA 1.667 56.540 54.840 0.054 0.000 0.745 60 L CB -0.808 41.282 42.059 0.053 0.000 0.898 60 L HN -0.079 nan 8.230 nan 0.000 0.433 61 A N -0.157 122.695 122.820 0.053 0.000 1.908 61 A HA -0.325 3.997 4.320 0.002 0.000 0.218 61 A C 2.335 179.949 177.584 0.050 0.000 1.181 61 A CA 2.207 54.277 52.037 0.056 0.000 0.627 61 A CB -0.706 18.325 19.000 0.051 0.000 0.818 61 A HN 0.602 nan 8.150 nan 0.000 0.445 62 M N -0.486 119.140 119.600 0.043 0.000 2.080 62 M HA -0.163 4.318 4.480 0.002 0.000 0.260 62 M C 1.939 178.267 176.300 0.047 0.000 1.068 62 M CA 1.904 57.229 55.300 0.041 0.000 1.109 62 M CB -0.307 32.315 32.600 0.036 0.000 1.342 62 M HN 0.426 nan 8.290 nan 0.000 0.405 63 L N -0.293 120.961 121.223 0.053 0.000 2.093 63 L HA -0.227 4.115 4.340 0.002 0.000 0.208 63 L C 2.633 179.532 176.870 0.048 0.000 1.085 63 L CA 0.805 55.678 54.840 0.055 0.000 0.755 63 L CB -0.633 41.464 42.059 0.063 0.000 0.904 63 L HN 0.412 nan 8.230 nan 0.000 0.435 64 M N -0.142 119.487 119.600 0.049 0.000 2.175 64 M HA -0.190 4.291 4.480 0.002 0.000 0.264 64 M C 2.265 178.597 176.300 0.053 0.000 1.063 64 M CA 1.516 56.846 55.300 0.050 0.000 1.119 64 M CB -0.901 31.733 32.600 0.056 0.000 1.377 64 M HN 0.043 nan 8.290 nan 0.000 0.415 65 K N 0.601 121.034 120.400 0.054 0.000 2.211 65 K HA -0.067 4.255 4.320 0.002 0.000 0.204 65 K C 1.582 178.210 176.600 0.047 0.000 1.047 65 K CA 1.389 57.708 56.287 0.053 0.000 0.935 65 K CB -0.194 32.336 32.500 0.050 0.000 0.728 65 K HN 0.350 nan 8.250 nan 0.000 0.452 66 M N 0.375 120.002 119.600 0.045 0.000 2.495 66 M HA 0.049 4.531 4.480 0.002 0.000 0.237 66 M C 0.296 176.619 176.300 0.039 0.000 1.131 66 M CA -0.147 55.177 55.300 0.041 0.000 1.032 66 M CB 0.088 32.714 32.600 0.042 0.000 1.513 66 M HN 0.007 nan 8.290 nan 0.000 0.488 67 N N 2.719 121.444 118.700 0.041 0.000 2.442 67 N HA 0.076 4.817 4.740 0.002 0.000 0.265 67 N C -1.834 173.701 175.510 0.042 0.000 1.138 67 N CA -1.168 51.906 53.050 0.040 0.000 0.956 67 N CB 1.295 39.806 38.487 0.040 0.000 1.067 67 N HN 0.018 nan 8.380 nan 0.000 0.474 68 P HA -0.090 nan 4.420 nan 0.000 0.225 68 P C 1.172 178.491 177.300 0.032 0.000 1.148 68 P CA 0.885 64.002 63.100 0.029 0.000 0.779 68 P CB 0.403 32.117 31.700 0.023 0.000 0.780 69 L N -1.058 120.203 121.223 0.064 0.000 2.492 69 L HA 0.076 4.418 4.340 0.002 0.000 0.223 69 L C 0.871 177.812 176.870 0.118 0.000 1.132 69 L CA 0.082 54.986 54.840 0.107 0.000 0.850 69 L CB -0.217 41.976 42.059 0.223 0.000 0.966 69 L HN -0.240 nan 8.230 nan 0.000 0.454 70 V N 0.389 120.357 119.914 0.091 0.000 2.461 70 V HA 0.058 4.179 4.120 0.002 0.000 0.275 70 V C 1.213 177.328 176.094 0.035 0.000 1.047 70 V CA 0.445 62.797 62.300 0.087 0.000 0.955 70 V CB 1.407 33.277 31.823 0.078 0.000 0.988 70 V HN 0.338 nan 8.190 nan 0.000 0.471 71 S N 3.560 119.268 115.700 0.013 0.000 2.527 71 S HA 0.234 4.706 4.470 0.002 0.000 0.227 71 S C 0.279 174.893 174.600 0.024 0.000 1.059 71 S CA -0.102 58.094 58.200 -0.007 0.000 0.919 71 S CB 0.574 63.740 63.200 -0.057 0.000 0.805 71 S HN 0.407 nan 8.310 nan 0.000 0.500 72 V N 2.260 122.194 119.914 0.034 0.000 2.638 72 V HA 0.668 4.789 4.120 0.002 0.000 0.306 72 V C -1.456 174.690 176.094 0.086 0.000 1.052 72 V CA -0.761 61.577 62.300 0.065 0.000 0.885 72 V CB 1.724 33.556 31.823 0.014 0.000 0.999 72 V HN 0.455 nan 8.190 nan 0.000 0.424 73 L N 4.653 125.984 121.223 0.179 0.000 2.372 73 L HA 0.587 4.928 4.340 0.002 0.000 0.274 73 L C -0.653 176.454 176.870 0.395 0.000 0.988 73 L CA 0.120 55.083 54.840 0.205 0.000 0.833 73 L CB 1.237 43.382 42.059 0.143 0.000 1.236 73 L HN 0.692 nan 8.230 nan 0.000 0.410 74 H N 5.946 125.127 119.070 0.186 0.000 2.459 74 H HA 0.536 5.093 4.556 0.003 0.000 0.332 74 H C -1.016 174.485 175.328 0.287 0.000 1.094 74 H CA -0.934 55.310 56.048 0.326 0.000 1.224 74 H CB 1.798 31.744 29.762 0.305 0.000 1.449 74 H HN 0.451 nan 8.280 nan 0.000 0.484 75 L N 4.794 126.264 121.223 0.412 0.000 2.342 75 L HA 0.239 4.580 4.340 0.002 0.000 0.276 75 L C -1.168 175.904 176.870 0.338 0.000 0.997 75 L CA -0.755 54.252 54.840 0.278 0.000 0.838 75 L CB 1.092 43.232 42.059 0.135 0.000 1.224 75 L HN 0.557 nan 8.230 nan 0.000 0.416 76 Y N 3.622 124.041 120.300 0.199 0.000 2.429 76 Y HA 0.651 5.202 4.550 0.002 0.000 0.342 76 Y C -0.776 175.183 175.900 0.098 0.000 1.004 76 Y CA -0.200 58.003 58.100 0.171 0.000 1.075 76 Y CB 1.632 40.161 38.460 0.116 0.000 1.214 76 Y HN 0.544 nan 8.280 nan 0.000 0.455 77 D N 2.010 121.788 120.400 -1.037 0.000 2.725 77 D HA 0.186 4.828 4.640 0.002 0.000 0.292 77 D C -0.338 175.528 176.300 -0.723 0.000 1.288 77 D CA -0.097 53.477 54.000 -0.711 0.000 0.784 77 D CB 1.900 42.544 40.800 -0.260 0.000 1.308 77 D HN 0.463 nan 8.370 nan 0.000 0.429 78 V N -1.132 118.579 119.914 -0.339 0.000 3.660 78 V HA 0.362 4.483 4.120 0.002 0.000 0.276 78 V C 0.601 176.624 176.094 -0.117 0.000 1.317 78 V CA 0.508 62.701 62.300 -0.178 0.000 1.097 78 V CB -0.056 31.736 31.823 -0.052 0.000 0.863 78 V HN 0.408 nan 8.190 nan 0.000 0.438 79 V N -3.858 115.981 119.914 -0.125 0.000 3.147 79 V HA 0.601 4.723 4.120 0.002 0.000 0.306 79 V C 0.198 176.241 176.094 -0.085 0.000 1.209 79 V CA -0.435 61.816 62.300 -0.082 0.000 1.023 79 V CB 1.489 33.280 31.823 -0.053 0.000 1.059 79 V HN 0.191 nan 8.190 nan 0.000 0.435 80 N N 0.058 118.719 118.700 -0.065 0.000 2.653 80 N HA -0.315 4.426 4.740 0.002 0.000 0.248 80 N C 1.356 176.826 175.510 -0.068 0.000 1.154 80 N CA 1.655 54.670 53.050 -0.059 0.000 0.780 80 N CB -1.161 37.297 38.487 -0.048 0.000 1.155 80 N HN 1.455 nan 8.380 nan 0.000 0.570 81 A N 0.467 123.234 122.820 -0.088 0.000 1.917 81 A HA -0.101 4.220 4.320 0.002 0.000 0.219 81 A C -0.058 177.479 177.584 -0.079 0.000 1.182 81 A CA 1.901 53.887 52.037 -0.086 0.000 0.633 81 A CB -1.198 17.737 19.000 -0.109 0.000 0.819 81 A HN 0.331 nan 8.150 nan 0.000 0.448 82 P HA -0.106 nan 4.420 nan 0.000 0.215 82 P C 1.745 179.001 177.300 -0.074 0.000 1.153 82 P CA 1.780 64.832 63.100 -0.081 0.000 0.853 82 P CB -0.315 31.343 31.700 -0.069 0.000 0.788 83 G N -0.575 108.186 108.800 -0.065 0.000 2.402 83 G HA2 -0.191 3.770 3.960 0.002 0.000 0.216 83 G HA3 -0.191 3.770 3.960 0.002 0.000 0.216 83 G C 1.599 176.457 174.900 -0.071 0.000 1.162 83 G CA 0.608 45.669 45.100 -0.066 0.000 0.777 83 G HN 0.133 nan 8.290 nan 0.000 0.539 84 V N 1.123 121.001 119.914 -0.059 0.000 2.295 84 V HA -0.180 3.941 4.120 0.002 0.000 0.246 84 V C 3.148 179.208 176.094 -0.057 0.000 1.049 84 V CA 2.330 64.600 62.300 -0.050 0.000 1.024 84 V CB -1.033 30.771 31.823 -0.032 0.000 0.648 84 V HN 0.372 nan 8.190 nan 0.000 0.447 85 T N 0.535 115.053 114.554 -0.059 0.000 2.720 85 T HA -0.190 4.162 4.350 0.002 0.000 0.268 85 T C 2.072 176.726 174.700 -0.077 0.000 1.037 85 T CA 1.689 63.753 62.100 -0.060 0.000 1.144 85 T CB -0.452 68.366 68.868 -0.084 0.000 0.864 85 T HN 0.580 nan 8.240 nan 0.000 0.444 86 A N 1.754 124.513 122.820 -0.102 0.000 1.877 86 A HA -0.173 4.149 4.320 0.002 0.000 0.216 86 A C 2.209 179.622 177.584 -0.285 0.000 1.186 86 A CA 1.911 53.862 52.037 -0.143 0.000 0.620 86 A CB -0.815 18.104 19.000 -0.135 0.000 0.822 86 A HN 0.463 nan 8.150 nan 0.000 0.443 87 D N 0.279 120.535 120.400 -0.240 0.000 2.087 87 D HA -0.170 4.472 4.640 0.002 0.000 0.192 87 D C 1.860 178.059 176.300 -0.168 0.000 0.993 87 D CA 1.533 55.382 54.000 -0.253 0.000 0.828 87 D CB -0.257 40.464 40.800 -0.133 0.000 0.968 87 D HN 0.308 nan 8.370 nan 0.000 0.448 88 I N 1.267 121.789 120.570 -0.080 0.000 2.264 88 I HA -0.248 3.923 4.170 0.002 0.000 0.248 88 I C 2.484 178.612 176.117 0.018 0.000 1.111 88 I CA 1.352 62.642 61.300 -0.017 0.000 1.382 88 I CB -1.310 36.692 38.000 0.002 0.000 1.060 88 I HN 0.127 nan 8.210 nan 0.000 0.418 89 S N -0.373 115.337 115.700 0.017 0.000 2.442 89 S HA -0.197 4.274 4.470 0.002 0.000 0.236 89 S C 1.704 176.428 174.600 0.206 0.000 1.007 89 S CA 0.908 59.165 58.200 0.095 0.000 0.965 89 S CB -1.014 62.245 63.200 0.099 0.000 0.773 89 S HN 0.573 nan 8.310 nan 0.000 0.504 90 H N 0.285 119.356 119.070 0.001 0.000 2.555 90 H HA 0.242 4.799 4.556 0.002 0.000 0.269 90 H C 0.169 175.500 175.328 0.005 0.000 0.988 90 H CA 0.023 56.072 56.048 0.001 0.000 1.178 90 H CB -0.106 29.657 29.762 0.000 0.000 1.373 90 H HN 0.428 nan 8.280 nan 0.000 0.588 91 M N 2.514 122.193 119.600 0.132 0.000 2.217 91 M HA -0.043 4.438 4.480 0.002 0.000 0.352 91 M C -0.016 176.316 176.300 0.054 0.000 1.376 91 M CA -0.228 55.119 55.300 0.077 0.000 1.107 91 M CB 0.612 33.248 32.600 0.060 0.000 1.723 91 M HN 0.145 nan 8.290 nan 0.000 0.461 92 D N 2.309 122.732 120.400 0.039 0.000 2.767 92 D HA 0.044 4.685 4.640 0.002 0.000 0.231 92 D C -0.097 176.218 176.300 0.024 0.000 1.105 92 D CA -0.276 53.739 54.000 0.025 0.000 1.024 92 D CB -0.655 40.155 40.800 0.016 0.000 1.123 92 D HN 0.549 nan 8.370 nan 0.000 0.470 93 T N -5.073 109.498 114.554 0.029 0.000 2.930 93 T HA 0.568 4.920 4.350 0.002 0.000 0.290 93 T C 1.449 176.164 174.700 0.025 0.000 1.052 93 T CA -0.514 61.603 62.100 0.027 0.000 1.017 93 T CB 1.707 70.595 68.868 0.033 0.000 1.137 93 T HN 0.016 nan 8.240 nan 0.000 0.511 94 G N 0.859 109.671 108.800 0.021 0.000 2.476 94 G HA2 0.148 4.109 3.960 0.002 0.000 0.218 94 G HA3 0.148 4.109 3.960 0.002 0.000 0.218 94 G C 0.908 175.822 174.900 0.023 0.000 1.164 94 G CA 0.420 45.529 45.100 0.016 0.000 0.768 94 G HN 1.366 nan 8.290 nan 0.000 0.560 95 A N -0.296 122.543 122.820 0.031 0.000 2.587 95 A HA 0.414 4.735 4.320 0.002 0.000 0.235 95 A C 0.077 177.691 177.584 0.050 0.000 1.044 95 A CA 0.009 52.071 52.037 0.043 0.000 0.754 95 A CB 0.349 19.382 19.000 0.054 0.000 0.968 95 A HN 0.402 nan 8.150 nan 0.000 0.509 96 V N 3.848 123.797 119.914 0.059 0.000 2.439 96 V HA 0.431 4.553 4.120 0.002 0.000 0.282 96 V C 0.261 176.413 176.094 0.097 0.000 1.039 96 V CA -0.370 61.970 62.300 0.066 0.000 0.913 96 V CB 1.305 33.167 31.823 0.065 0.000 0.983 96 V HN 0.765 nan 8.190 nan 0.000 0.460 97 V N 6.586 126.548 119.914 0.079 0.000 2.628 97 V HA 0.760 4.881 4.120 0.002 0.000 0.306 97 V C -0.363 175.749 176.094 0.030 0.000 1.045 97 V CA -0.649 61.705 62.300 0.090 0.000 0.905 97 V CB 2.020 33.881 31.823 0.064 0.000 0.997 97 V HN 0.972 nan 8.190 nan 0.000 0.436 98 R N 3.168 123.668 120.500 0.001 0.000 2.725 98 R HA 0.742 5.084 4.340 0.002 0.000 0.277 98 R C -0.272 175.787 176.300 -0.401 0.000 0.987 98 R CA -0.088 55.863 56.100 -0.249 0.000 0.901 98 R CB 2.181 32.268 30.300 -0.355 0.000 1.207 98 R HN 0.940 nan 8.270 nan 0.000 0.463 99 G N 1.819 110.285 108.800 -0.557 0.000 2.434 99 G HA2 0.648 4.609 3.960 0.002 0.000 0.330 99 G HA3 0.648 4.609 3.960 0.002 0.000 0.330 99 G C -1.412 173.002 174.900 -0.810 0.000 1.155 99 G CA -0.337 44.492 45.100 -0.453 0.000 0.917 99 G HN 0.347 nan 8.290 nan 0.000 0.493 100 F N 0.059 119.996 119.950 -0.023 0.000 2.607 100 F HA 0.409 4.937 4.527 0.003 0.000 0.322 100 F C -0.566 175.210 175.800 -0.040 0.000 1.176 100 F CA -0.771 57.252 58.000 0.038 0.000 0.977 100 F CB 2.426 41.533 39.000 0.178 0.000 1.242 100 F HN 0.396 nan 8.300 nan 0.000 0.465 101 L N 3.402 124.693 121.223 0.112 0.000 2.349 101 L HA 0.959 5.300 4.340 0.002 0.000 0.278 101 L C -0.092 176.801 176.870 0.038 0.000 0.996 101 L CA 0.021 54.838 54.840 -0.037 0.000 0.825 101 L CB 1.332 43.365 42.059 -0.042 0.000 1.243 101 L HN 0.852 nan 8.230 nan 0.000 0.412 102 G N 3.721 112.507 108.800 -0.023 0.000 2.705 102 G HA2 -0.227 3.734 3.960 0.002 0.000 0.686 102 G HA3 -0.227 3.734 3.960 0.002 0.000 0.686 102 G C 0.041 175.125 174.900 0.306 0.000 1.285 102 G CA 0.225 45.392 45.100 0.112 0.000 0.800 102 G HN 1.026 nan 8.290 nan 0.000 0.611 103 Q N 0.329 120.275 119.800 0.242 0.000 2.197 103 Q HA -0.231 4.111 4.340 0.002 0.000 0.207 103 Q C 2.712 178.790 176.000 0.131 0.000 0.984 103 Q CA 3.023 58.943 55.803 0.194 0.000 0.869 103 Q CB -0.096 28.710 28.738 0.113 0.000 0.906 103 Q HN 0.823 nan 8.270 nan 0.000 0.426 104 Q N -0.386 119.488 119.800 0.122 0.000 2.364 104 Q HA -0.164 4.178 4.340 0.002 0.000 0.207 104 Q C 0.997 177.063 176.000 0.110 0.000 0.970 104 Q CA 1.404 57.261 55.803 0.091 0.000 0.888 104 Q CB -0.094 28.689 28.738 0.075 0.000 0.951 104 Q HN 0.609 nan 8.270 nan 0.000 0.469 105 Q N -0.269 119.641 119.800 0.184 0.000 2.247 105 Q HA 0.165 4.506 4.340 0.002 0.000 0.211 105 Q C 1.637 177.714 176.000 0.128 0.000 0.861 105 Q CA -0.250 55.684 55.803 0.219 0.000 0.949 105 Q CB 0.336 29.278 28.738 0.340 0.000 1.115 105 Q HN 0.210 nan 8.270 nan 0.000 0.507 106 L N 1.636 122.878 121.223 0.030 0.000 2.013 106 L HA -0.245 4.096 4.340 0.002 0.000 0.212 106 L C 2.175 178.872 176.870 -0.288 0.000 1.073 106 L CA 2.095 56.724 54.840 -0.352 0.000 0.753 106 L CB -0.274 41.516 42.059 -0.449 0.000 0.890 106 L HN 0.219 nan 8.230 nan 0.000 0.432 107 E N -0.774 119.332 120.200 -0.156 0.000 2.058 107 E HA -0.265 4.087 4.350 0.002 0.000 0.194 107 E C 2.095 178.604 176.600 -0.152 0.000 0.997 107 E CA 1.291 57.616 56.400 -0.126 0.000 0.801 107 E CB -0.245 29.419 29.700 -0.061 0.000 0.746 107 E HN 0.626 nan 8.360 nan 0.000 0.450 108 A N 1.020 123.751 122.820 -0.148 0.000 1.933 108 A HA -0.124 4.197 4.320 0.002 0.000 0.218 108 A C 2.384 179.632 177.584 -0.561 0.000 1.175 108 A CA 1.851 53.782 52.037 -0.177 0.000 0.628 108 A CB -0.785 18.230 19.000 0.026 0.000 0.814 108 A HN 0.431 nan 8.150 nan 0.000 0.444 109 A N -0.505 121.748 122.820 -0.944 0.000 1.930 109 A HA 0.028 4.349 4.320 0.002 0.000 0.217 109 A C 2.091 179.498 177.584 -0.295 0.000 1.175 109 A CA 1.474 52.855 52.037 -1.093 0.000 0.627 109 A CB -0.474 18.095 19.000 -0.719 0.000 0.815 109 A HN 0.471 nan 8.150 nan 0.000 0.443 110 L N -0.459 120.613 121.223 -0.251 0.000 2.270 110 L HA 0.005 4.347 4.340 0.002 0.000 0.210 110 L C 0.621 177.423 176.870 -0.113 0.000 1.104 110 L CA 0.141 54.891 54.840 -0.150 0.000 0.804 110 L CB -0.607 41.365 42.059 -0.145 0.000 0.937 110 L HN 0.112 nan 8.230 nan 0.000 0.450 111 T N 1.059 115.555 114.554 -0.098 0.000 2.866 111 T HA 0.192 4.543 4.350 0.002 0.000 0.293 111 T C 1.178 175.842 174.700 -0.060 0.000 1.005 111 T CA 0.961 63.024 62.100 -0.061 0.000 1.162 111 T CB 0.461 69.311 68.868 -0.029 0.000 0.968 111 T HN 0.601 nan 8.240 nan 0.000 0.530 112 G N 3.330 112.096 108.800 -0.057 0.000 2.153 112 G HA2 -0.233 3.729 3.960 0.002 0.000 0.252 112 G HA3 -0.233 3.729 3.960 0.002 0.000 0.252 112 G C 0.245 175.096 174.900 -0.082 0.000 0.994 112 G CA -0.265 44.801 45.100 -0.056 0.000 0.698 112 G HN 0.558 nan 8.290 nan 0.000 0.521 113 M N 0.493 120.034 119.600 -0.098 0.000 2.250 113 M HA 0.307 4.788 4.480 0.002 0.000 0.344 113 M C 0.980 177.246 176.300 -0.057 0.000 1.150 113 M CA -0.266 54.973 55.300 -0.101 0.000 1.147 113 M CB 0.764 33.301 32.600 -0.106 0.000 1.498 113 M HN 0.029 nan 8.290 nan 0.000 0.461 114 D N 1.112 121.497 120.400 -0.025 0.000 2.301 114 D HA 0.157 4.799 4.640 0.002 0.000 0.206 114 D C -0.151 176.111 176.300 -0.063 0.000 0.979 114 D CA 0.602 54.595 54.000 -0.013 0.000 0.874 114 D CB 0.681 41.532 40.800 0.084 0.000 0.968 114 D HN 0.296 nan 8.370 nan 0.000 0.510 115 L N 1.136 122.328 121.223 -0.052 0.000 2.505 115 L HA 0.320 4.662 4.340 0.002 0.000 0.266 115 L C -1.847 175.008 176.870 -0.025 0.000 0.954 115 L CA -0.607 54.198 54.840 -0.057 0.000 0.852 115 L CB 2.075 44.088 42.059 -0.077 0.000 1.282 115 L HN -0.302 nan 8.230 nan 0.000 0.403 116 I N 6.054 126.616 120.570 -0.013 0.000 2.377 116 I HA 0.450 4.622 4.170 0.002 0.000 0.293 116 I C -0.228 175.914 176.117 0.040 0.000 0.987 116 I CA -0.508 60.800 61.300 0.014 0.000 1.185 116 I CB 1.411 39.419 38.000 0.014 0.000 1.341 116 I HN 0.531 nan 8.210 nan 0.000 0.455 117 I N 6.143 126.746 120.570 0.055 0.000 2.410 117 I HA 0.333 4.504 4.170 0.002 0.000 0.286 117 I C -0.383 175.777 176.117 0.071 0.000 1.009 117 I CA -0.751 60.589 61.300 0.067 0.000 1.111 117 I CB 1.983 40.023 38.000 0.067 0.000 1.262 117 I HN 0.145 nan 8.210 nan 0.000 0.443 118 V N 8.303 128.256 119.914 0.064 0.000 2.239 118 V HA 0.245 4.366 4.120 0.002 0.000 0.267 118 V C -1.692 174.428 176.094 0.042 0.000 1.056 118 V CA -0.893 61.442 62.300 0.059 0.000 0.830 118 V CB 0.606 32.459 31.823 0.051 0.000 1.090 118 V HN 0.644 nan 8.190 nan 0.000 0.459 119 P HA 0.165 nan 4.420 nan 0.000 0.261 119 P C 0.725 178.043 177.300 0.028 0.000 1.268 119 P CA 0.146 63.266 63.100 0.034 0.000 0.833 119 P CB 0.616 32.340 31.700 0.040 0.000 1.231 120 A N 0.573 123.418 122.820 0.042 0.000 2.609 120 A HA 0.391 4.713 4.320 0.002 0.000 0.232 120 A C 0.893 178.481 177.584 0.007 0.000 1.041 120 A CA 1.239 53.300 52.037 0.040 0.000 0.753 120 A CB -0.889 18.151 19.000 0.068 0.000 0.966 120 A HN 0.422 nan 8.150 nan 0.000 0.510 121 G N -0.555 108.245 108.800 -0.000 0.000 2.350 121 G HA2 0.564 4.526 3.960 0.002 0.000 0.305 121 G HA3 0.564 4.526 3.960 0.002 0.000 0.305 121 G C -0.708 174.182 174.900 -0.018 0.000 1.479 121 G CA -0.099 44.987 45.100 -0.023 0.000 0.949 121 G HN 2.131 nan 8.290 nan 0.000 0.651 122 V N -1.225 118.673 119.914 -0.027 0.000 2.966 122 V HA 0.908 5.029 4.120 0.002 0.000 0.317 122 V C -1.314 174.769 176.094 -0.018 0.000 1.070 122 V CA -1.180 61.109 62.300 -0.019 0.000 1.008 122 V CB 1.435 33.246 31.823 -0.020 0.000 1.070 122 V HN 0.627 nan 8.190 nan 0.000 0.457 123 P HA 0.213 nan 4.420 nan 0.000 0.213 123 P C 1.156 178.450 177.300 -0.009 0.000 1.156 123 P CA 0.970 64.064 63.100 -0.010 0.000 0.884 123 P CB 0.101 31.797 31.700 -0.007 0.000 0.774 124 R N -1.969 118.527 120.500 -0.008 0.000 2.198 124 R HA -0.345 3.996 4.340 0.002 0.000 0.155 124 R C 0.855 177.152 176.300 -0.004 0.000 0.877 124 R CA 2.228 58.325 56.100 -0.005 0.000 1.870 124 R CB -1.451 28.846 30.300 -0.004 0.000 0.812 124 R HN -0.123 nan 8.270 nan 0.000 0.662 125 K N -1.415 118.982 120.400 -0.005 0.000 10.993 125 K HA -0.268 4.053 4.320 0.002 0.000 0.522 125 K C -0.804 175.793 176.600 -0.003 0.000 0.423 125 K CA 2.443 58.727 56.287 -0.004 0.000 1.865 125 K CB -2.847 29.651 32.500 -0.004 0.000 0.806 125 K HN 0.563 nan 8.250 nan 0.000 1.239 126 P HA -0.112 nan 4.420 nan 0.000 0.200 126 P C 0.982 178.282 177.300 -0.001 0.000 1.007 126 P CA 2.120 65.219 63.100 -0.002 0.000 0.916 126 P CB -0.465 31.234 31.700 -0.001 0.000 0.696 127 G N 0.202 109.003 108.800 0.000 0.000 3.316 127 G HA2 0.335 4.296 3.960 0.002 0.000 0.255 127 G HA3 0.335 4.296 3.960 0.002 0.000 0.255 127 G C 1.042 175.944 174.900 0.003 0.000 0.880 127 G CA -0.183 44.918 45.100 0.002 0.000 1.956 127 G HN 0.414 nan 8.290 nan 0.000 0.634 128 M N 0.101 119.702 119.600 0.002 0.000 3.208 128 M HA 0.261 4.743 4.480 0.002 0.000 0.180 128 M C 1.389 177.694 176.300 0.008 0.000 0.956 128 M CA 1.850 57.151 55.300 0.003 0.000 0.700 128 M CB -0.558 32.042 32.600 -0.001 0.000 0.624 128 M HN 0.237 nan 8.290 nan 0.000 0.505 129 T N -3.040 111.519 114.554 0.007 0.000 5.446 129 T HA -0.128 4.223 4.350 0.002 0.000 0.268 129 T C 0.786 175.492 174.700 0.010 0.000 2.214 129 T CA 1.149 63.255 62.100 0.009 0.000 3.796 129 T CB -0.974 67.906 68.868 0.019 0.000 0.327 129 T HN 0.927 nan 8.240 nan 0.000 0.368 130 R N 0.432 120.945 120.500 0.021 0.000 3.728 130 R HA -0.136 4.205 4.340 0.002 0.000 0.478 130 R C -0.344 175.999 176.300 0.071 0.000 0.932 130 R CA 1.684 57.802 56.100 0.031 0.000 1.317 130 R CB -1.701 28.601 30.300 0.003 0.000 1.987 130 R HN 0.558 nan 8.270 nan 0.000 0.509 131 D N -0.960 119.482 120.400 0.071 0.000 2.520 131 D HA 0.083 4.724 4.640 0.002 0.000 0.223 131 D C 0.187 176.566 176.300 0.130 0.000 1.186 131 D CA -0.007 54.057 54.000 0.107 0.000 0.821 131 D CB 0.403 41.223 40.800 0.034 0.000 1.072 131 D HN 0.271 nan 8.370 nan 0.000 0.518 132 D N 0.403 120.854 120.400 0.085 0.000 2.394 132 D HA 0.015 4.657 4.640 0.002 0.000 0.226 132 D C 2.124 178.451 176.300 0.045 0.000 0.990 132 D CA -0.062 53.977 54.000 0.064 0.000 0.902 132 D CB 0.864 41.686 40.800 0.037 0.000 1.038 132 D HN 0.185 nan 8.370 nan 0.000 0.499 133 L N 0.472 121.720 121.223 0.040 0.000 1.961 133 L HA -0.158 4.183 4.340 0.002 0.000 0.210 133 L C 2.382 179.232 176.870 -0.034 0.000 1.072 133 L CA 1.407 56.249 54.840 0.004 0.000 0.749 133 L CB -0.487 41.581 42.059 0.013 0.000 0.889 133 L HN -0.092 nan 8.230 nan 0.000 0.432 134 F N 0.820 120.722 119.950 -0.081 0.000 2.085 134 F HA -0.356 4.172 4.527 0.002 0.000 0.299 134 F C 2.508 178.205 175.800 -0.171 0.000 1.096 134 F CA 2.241 60.163 58.000 -0.130 0.000 1.227 134 F CB -0.355 38.579 39.000 -0.109 0.000 0.983 134 F HN 0.053 nan 8.300 nan 0.000 0.482 135 K N 0.492 120.852 120.400 -0.065 0.000 2.032 135 K HA -0.201 4.120 4.320 0.002 0.000 0.209 135 K C 2.199 178.693 176.600 -0.178 0.000 1.048 135 K CA 2.195 58.440 56.287 -0.071 0.000 0.927 135 K CB -0.611 31.952 32.500 0.105 0.000 0.712 135 K HN 0.398 nan 8.250 nan 0.000 0.441 136 I N 1.472 121.967 120.570 -0.125 0.000 2.179 136 I HA -0.298 3.874 4.170 0.002 0.000 0.242 136 I C 1.722 177.731 176.117 -0.180 0.000 1.088 136 I CA 1.141 62.377 61.300 -0.106 0.000 1.357 136 I CB -0.389 37.574 38.000 -0.061 0.000 1.051 136 I HN 0.162 nan 8.210 nan 0.000 0.409 137 N N 1.130 119.672 118.700 -0.262 0.000 2.331 137 N HA -0.038 4.703 4.740 0.002 0.000 0.180 137 N C 1.840 177.087 175.510 -0.439 0.000 1.019 137 N CA 1.256 54.136 53.050 -0.283 0.000 0.881 137 N CB -0.285 38.061 38.487 -0.236 0.000 0.972 137 N HN 0.315 nan 8.380 nan 0.000 0.435 138 A N 0.743 123.087 122.820 -0.794 0.000 1.898 138 A HA 0.032 4.353 4.320 0.002 0.000 0.216 138 A C 2.351 179.581 177.584 -0.590 0.000 1.181 138 A CA 1.782 53.126 52.037 -1.156 0.000 0.620 138 A CB -1.150 16.351 19.000 -2.498 0.000 0.819 138 A HN 0.321 nan 8.150 nan 0.000 0.442 139 G N 0.289 108.911 108.800 -0.298 0.000 2.480 139 G HA2 -0.233 3.729 3.960 0.002 0.000 0.216 139 G HA3 -0.233 3.729 3.960 0.002 0.000 0.216 139 G C 1.534 176.419 174.900 -0.025 0.000 1.200 139 G CA 1.187 46.295 45.100 0.014 0.000 0.782 139 G HN 0.460 nan 8.290 nan 0.000 0.554 140 I N 0.406 120.933 120.570 -0.072 0.000 2.151 140 I HA -0.214 3.958 4.170 0.002 0.000 0.243 140 I C 2.820 178.908 176.117 -0.048 0.000 1.080 140 I CA 0.759 62.035 61.300 -0.040 0.000 1.339 140 I CB -0.331 37.643 38.000 -0.043 0.000 1.039 140 I HN 0.043 nan 8.210 nan 0.000 0.409 141 V N 0.890 120.739 119.914 -0.108 0.000 2.343 141 V HA -0.313 3.808 4.120 0.002 0.000 0.247 141 V C 2.520 178.571 176.094 -0.071 0.000 1.051 141 V CA 1.985 64.224 62.300 -0.101 0.000 1.036 141 V CB -0.730 30.993 31.823 -0.167 0.000 0.654 141 V HN 0.435 nan 8.190 nan 0.000 0.451 142 K N -0.071 120.304 120.400 -0.042 0.000 1.991 142 K HA -0.215 4.107 4.320 0.002 0.000 0.212 142 K C 2.236 178.842 176.600 0.011 0.000 1.049 142 K CA 2.237 58.535 56.287 0.018 0.000 0.932 142 K CB -0.486 32.106 32.500 0.153 0.000 0.717 142 K HN 0.481 nan 8.250 nan 0.000 0.441 143 T N 2.378 116.945 114.554 0.022 0.000 2.580 143 T HA -0.194 4.157 4.350 0.002 0.000 0.265 143 T C 1.880 176.583 174.700 0.005 0.000 1.063 143 T CA 1.982 64.093 62.100 0.019 0.000 1.170 143 T CB -0.367 68.516 68.868 0.025 0.000 0.863 143 T HN 0.198 nan 8.240 nan 0.000 0.418 144 L N 0.259 121.480 121.223 -0.003 0.000 2.079 144 L HA -0.147 4.194 4.340 0.002 0.000 0.210 144 L C 2.917 179.803 176.870 0.026 0.000 1.081 144 L CA 0.953 55.783 54.840 -0.016 0.000 0.752 144 L CB -0.780 41.276 42.059 -0.005 0.000 0.896 144 L HN 0.416 nan 8.230 nan 0.000 0.433 145 C N -0.306 119.014 119.300 0.033 0.000 2.450 145 C HA -0.095 4.367 4.460 0.002 0.000 0.279 145 C C 2.648 177.766 174.990 0.214 0.000 1.335 145 C CA 0.383 59.468 59.018 0.111 0.000 1.749 145 C CB -0.583 27.049 27.740 -0.179 0.000 1.963 145 C HN 0.506 nan 8.230 nan 0.000 0.501 146 E N 0.522 120.778 120.200 0.093 0.000 2.051 146 E HA -0.131 4.220 4.350 0.002 0.000 0.192 146 E C 2.370 179.025 176.600 0.091 0.000 0.991 146 E CA 1.425 57.884 56.400 0.098 0.000 0.799 146 E CB -0.400 29.328 29.700 0.047 0.000 0.748 146 E HN 0.706 nan 8.360 nan 0.000 0.449 147 G N 1.105 109.930 108.800 0.041 0.000 2.440 147 G HA2 -0.253 3.709 3.960 0.002 0.000 0.218 147 G HA3 -0.253 3.709 3.960 0.002 0.000 0.218 147 G C 1.574 176.478 174.900 0.007 0.000 1.154 147 G CA 0.729 45.825 45.100 -0.007 0.000 0.767 147 G HN 0.145 nan 8.290 nan 0.000 0.552 148 I N 1.265 121.875 120.570 0.068 0.000 2.315 148 I HA -0.130 4.042 4.170 0.002 0.000 0.248 148 I C 3.281 179.391 176.117 -0.013 0.000 1.117 148 I CA 0.793 62.117 61.300 0.041 0.000 1.404 148 I CB -0.244 37.839 38.000 0.139 0.000 1.071 148 I HN 0.243 nan 8.210 nan 0.000 0.419 149 A N 1.213 124.104 122.820 0.118 0.000 1.908 149 A HA -0.289 4.032 4.320 0.002 0.000 0.218 149 A C 2.374 179.959 177.584 0.001 0.000 1.181 149 A CA 2.279 54.351 52.037 0.059 0.000 0.627 149 A CB -0.516 18.644 19.000 0.267 0.000 0.818 149 A HN 0.415 nan 8.150 nan 0.000 0.445 150 K N -0.856 119.555 120.400 0.019 0.000 2.007 150 K HA -0.112 4.209 4.320 0.002 0.000 0.206 150 K C 1.660 178.243 176.600 -0.029 0.000 1.047 150 K CA 1.891 58.176 56.287 -0.003 0.000 0.937 150 K CB -0.407 32.094 32.500 0.001 0.000 0.718 150 K HN 0.464 nan 8.250 nan 0.000 0.438 151 C N 0.224 119.498 119.300 -0.043 0.000 2.594 151 C HA 0.236 4.697 4.460 0.002 0.000 0.265 151 C C 0.668 175.616 174.990 -0.069 0.000 1.351 151 C CA -0.511 58.473 59.018 -0.056 0.000 1.744 151 C CB -1.064 26.635 27.740 -0.068 0.000 1.890 151 C HN 0.691 nan 8.230 nan 0.000 0.551 152 C N -4.028 115.220 119.300 -0.088 0.000 2.808 152 C HA 0.228 4.689 4.460 0.002 0.000 0.236 152 C C -1.705 173.196 174.990 -0.148 0.000 1.021 152 C CA -0.988 57.968 59.018 -0.102 0.000 0.966 152 C CB -1.758 25.925 27.740 -0.095 0.000 1.763 152 C HN 0.132 nan 8.230 nan 0.000 0.687 153 P HA -0.145 nan 4.420 nan 0.000 0.218 153 P C 1.494 178.669 177.300 -0.209 0.000 1.146 153 P CA 1.668 64.641 63.100 -0.212 0.000 0.820 153 P CB 0.056 31.674 31.700 -0.138 0.000 0.778 154 R N -1.540 118.871 120.500 -0.147 0.000 2.393 154 R HA 0.366 4.707 4.340 0.002 0.000 0.244 154 R C 0.645 176.873 176.300 -0.120 0.000 0.920 154 R CA -0.303 55.721 56.100 -0.127 0.000 1.076 154 R CB 0.270 30.517 30.300 -0.089 0.000 1.119 154 R HN 0.114 nan 8.270 nan 0.000 0.524 155 A N 1.377 124.119 122.820 -0.130 0.000 2.351 155 A HA 0.314 4.635 4.320 0.002 0.000 0.257 155 A C 0.239 177.754 177.584 -0.115 0.000 1.087 155 A CA -0.374 51.598 52.037 -0.108 0.000 0.798 155 A CB 0.339 19.281 19.000 -0.097 0.000 1.033 155 A HN 0.155 nan 8.150 nan 0.000 0.488 156 I N 1.813 122.324 120.570 -0.099 0.000 2.441 156 I HA 0.186 4.358 4.170 0.002 0.000 0.287 156 I C -0.507 175.586 176.117 -0.039 0.000 1.049 156 I CA -0.100 61.150 61.300 -0.083 0.000 1.381 156 I CB 1.257 39.192 38.000 -0.109 0.000 1.409 156 I HN 0.240 nan 8.210 nan 0.000 0.523 157 V N 6.733 126.651 119.914 0.007 0.000 2.384 157 V HA 0.226 4.347 4.120 0.002 0.000 0.287 157 V C -0.002 176.156 176.094 0.107 0.000 1.020 157 V CA -0.672 61.668 62.300 0.066 0.000 0.850 157 V CB 1.377 33.279 31.823 0.131 0.000 0.987 157 V HN 0.679 nan 8.190 nan 0.000 0.436 158 N N 4.456 123.222 118.700 0.110 0.000 2.527 158 N HA 0.405 5.146 4.740 0.002 0.000 0.236 158 N C -1.014 174.555 175.510 0.098 0.000 0.999 158 N CA -0.623 52.524 53.050 0.162 0.000 0.935 158 N CB 1.412 40.018 38.487 0.198 0.000 1.132 158 N HN 0.406 nan 8.380 nan 0.000 0.511 159 L N 3.957 125.222 121.223 0.070 0.000 2.275 159 L HA 0.438 4.780 4.340 0.002 0.000 0.288 159 L C 0.162 177.019 176.870 -0.023 0.000 1.046 159 L CA 0.232 55.090 54.840 0.029 0.000 0.805 159 L CB 0.982 43.057 42.059 0.027 0.000 1.193 159 L HN 0.558 nan 8.230 nan 0.000 0.426 160 I N 1.134 121.694 120.570 -0.018 0.000 4.312 160 I HA 0.127 4.299 4.170 0.002 0.000 0.324 160 I C 0.617 176.723 176.117 -0.019 0.000 1.298 160 I CA 0.004 61.284 61.300 -0.033 0.000 1.231 160 I CB 0.425 38.420 38.000 -0.007 0.000 1.152 160 I HN 0.550 nan 8.210 nan 0.000 0.421 161 S N 3.033 118.720 115.700 -0.021 0.000 2.784 161 S HA -0.104 4.367 4.470 0.002 0.000 0.322 161 S C 0.168 174.742 174.600 -0.044 0.000 1.234 161 S CA 0.217 58.396 58.200 -0.035 0.000 1.064 161 S CB -0.358 62.809 63.200 -0.055 0.000 0.787 161 S HN 0.350 nan 8.310 nan 0.000 0.506 162 N N 3.946 122.626 118.700 -0.034 0.000 2.520 162 N HA 0.258 4.999 4.740 0.002 0.000 0.273 162 N C -2.539 172.941 175.510 -0.049 0.000 1.155 162 N CA -1.635 51.397 53.050 -0.029 0.000 0.967 162 N CB 0.598 39.071 38.487 -0.023 0.000 1.092 162 N HN 0.224 nan 8.380 nan 0.000 0.457 163 P HA 0.091 nan 4.420 nan 0.000 0.297 163 P C 0.611 177.885 177.300 -0.044 0.000 1.342 163 P CA -0.419 62.673 63.100 -0.012 0.000 0.801 163 P CB 1.453 33.172 31.700 0.031 0.000 0.920 164 V N 3.712 123.587 119.914 -0.064 0.000 2.317 164 V HA -0.316 3.805 4.120 0.002 0.000 0.251 164 V C 2.235 178.170 176.094 -0.265 0.000 1.065 164 V CA 2.115 64.329 62.300 -0.143 0.000 1.049 164 V CB -1.173 30.537 31.823 -0.188 0.000 0.651 164 V HN 0.535 nan 8.190 nan 0.000 0.450 165 N N -0.031 118.452 118.700 -0.363 0.000 2.192 165 N HA -0.145 4.596 4.740 0.002 0.000 0.188 165 N C 1.971 177.456 175.510 -0.040 0.000 1.013 165 N CA 1.955 54.771 53.050 -0.390 0.000 0.863 165 N CB -0.254 38.081 38.487 -0.253 0.000 0.990 165 N HN 0.509 nan 8.380 nan 0.000 0.430 166 S N -1.086 114.618 115.700 0.007 0.000 2.506 166 S HA -0.006 4.465 4.470 0.002 0.000 0.230 166 S C 2.015 176.643 174.600 0.045 0.000 1.066 166 S CA 0.842 59.105 58.200 0.106 0.000 0.940 166 S CB -0.161 63.216 63.200 0.295 0.000 0.818 166 S HN 0.592 nan 8.310 nan 0.000 0.518 167 T N 0.762 115.302 114.554 -0.023 0.000 2.833 167 T HA 0.001 4.352 4.350 0.002 0.000 0.269 167 T C 1.733 176.363 174.700 -0.117 0.000 1.054 167 T CA 0.949 62.985 62.100 -0.106 0.000 1.135 167 T CB -0.674 68.119 68.868 -0.125 0.000 0.869 167 T HN 0.120 nan 8.240 nan 0.000 0.466 168 V N 2.610 122.466 119.914 -0.096 0.000 2.427 168 V HA -0.005 4.117 4.120 0.002 0.000 0.248 168 V C -0.319 175.528 176.094 -0.412 0.000 1.051 168 V CA 1.448 63.651 62.300 -0.162 0.000 1.048 168 V CB -0.952 30.870 31.823 -0.003 0.000 0.666 168 V HN 0.398 nan 8.190 nan 0.000 0.456 169 P HA -0.026 nan 4.420 nan 0.000 0.220 169 P C 1.833 179.050 177.300 -0.139 0.000 1.152 169 P CA 1.209 64.049 63.100 -0.433 0.000 0.812 169 P CB 0.063 31.706 31.700 -0.095 0.000 0.792 170 I N -0.410 120.105 120.570 -0.091 0.000 2.127 170 I HA -0.291 3.880 4.170 0.002 0.000 0.241 170 I C 2.277 178.294 176.117 -0.167 0.000 1.075 170 I CA 1.626 62.897 61.300 -0.049 0.000 1.334 170 I CB -0.887 37.072 38.000 -0.069 0.000 1.040 170 I HN -0.070 nan 8.210 nan 0.000 0.405 171 A N 0.877 123.544 122.820 -0.256 0.000 1.892 171 A HA -0.263 4.059 4.320 0.002 0.000 0.218 171 A C 2.561 179.787 177.584 -0.596 0.000 1.188 171 A CA 2.247 53.986 52.037 -0.496 0.000 0.631 171 A CB -1.010 17.766 19.000 -0.373 0.000 0.822 171 A HN 0.470 nan 8.150 nan 0.000 0.447 172 A N -0.759 121.925 122.820 -0.228 0.000 1.917 172 A HA -0.204 4.117 4.320 0.002 0.000 0.219 172 A C 1.966 179.420 177.584 -0.217 0.000 1.182 172 A CA 2.037 54.042 52.037 -0.052 0.000 0.633 172 A CB -0.515 18.545 19.000 0.100 0.000 0.819 172 A HN 0.451 nan 8.150 nan 0.000 0.448 173 E N -0.177 119.932 120.200 -0.152 0.000 2.038 173 E HA -0.133 4.218 4.350 0.002 0.000 0.195 173 E C 2.243 178.789 176.600 -0.090 0.000 1.000 173 E CA 1.364 57.704 56.400 -0.101 0.000 0.803 173 E CB -0.864 28.820 29.700 -0.027 0.000 0.750 173 E HN 0.348 nan 8.360 nan 0.000 0.448 174 V N 1.089 120.912 119.914 -0.152 0.000 2.287 174 V HA -0.256 3.866 4.120 0.002 0.000 0.248 174 V C 2.202 178.331 176.094 0.058 0.000 1.053 174 V CA 1.765 64.002 62.300 -0.105 0.000 1.027 174 V CB -0.605 31.087 31.823 -0.219 0.000 0.646 174 V HN 0.122 nan 8.190 nan 0.000 0.447 175 F N 0.514 120.520 119.950 0.094 0.000 2.171 175 F HA -0.092 4.436 4.527 0.002 0.000 0.300 175 F C 2.283 178.168 175.800 0.142 0.000 1.090 175 F CA 1.105 59.196 58.000 0.153 0.000 1.293 175 F CB -1.021 38.161 39.000 0.302 0.000 1.013 175 F HN 0.118 nan 8.300 nan 0.000 0.486 176 K N 0.524 121.053 120.400 0.215 0.000 1.985 176 K HA -0.186 4.136 4.320 0.002 0.000 0.210 176 K C 1.768 178.420 176.600 0.087 0.000 1.047 176 K CA 1.316 57.660 56.287 0.095 0.000 0.932 176 K CB -0.309 32.130 32.500 -0.101 0.000 0.716 176 K HN 0.007 nan 8.250 nan 0.000 0.439 177 K N -0.006 120.426 120.400 0.054 0.000 2.720 177 K HA -0.067 4.255 4.320 0.002 0.000 0.206 177 K C 0.166 176.808 176.600 0.069 0.000 1.000 177 K CA 0.675 56.989 56.287 0.044 0.000 1.067 177 K CB 0.094 32.606 32.500 0.021 0.000 0.861 177 K HN 0.218 nan 8.250 nan 0.000 0.492 178 A N -0.870 122.014 122.820 0.106 0.000 2.736 178 A HA 0.287 4.608 4.320 0.002 0.000 0.222 178 A C 0.914 178.560 177.584 0.102 0.000 1.267 178 A CA 0.195 52.295 52.037 0.105 0.000 1.026 178 A CB 0.288 19.375 19.000 0.145 0.000 1.281 178 A HN 0.364 nan 8.150 nan 0.000 0.577 179 G N 0.587 109.457 108.800 0.116 0.000 2.203 179 G HA2 -0.278 3.683 3.960 0.002 0.000 0.263 179 G HA3 -0.278 3.683 3.960 0.002 0.000 0.263 179 G C 0.774 175.733 174.900 0.099 0.000 1.012 179 G CA 1.655 46.816 45.100 0.102 0.000 0.749 179 G HN 1.593 nan 8.290 nan 0.000 0.512 180 T N -3.587 111.045 114.554 0.129 0.000 3.085 180 T HA 0.349 4.701 4.350 0.002 0.000 0.264 180 T C 0.726 175.462 174.700 0.059 0.000 1.019 180 T CA 0.013 62.137 62.100 0.040 0.000 0.910 180 T CB 0.298 69.136 68.868 -0.051 0.000 1.059 180 T HN 0.616 nan 8.240 nan 0.000 0.542 181 Y N 3.554 123.910 120.300 0.092 0.000 2.754 181 Y HA 0.336 4.888 4.550 0.002 0.000 0.349 181 Y C -0.283 175.657 175.900 0.068 0.000 1.179 181 Y CA -0.935 57.255 58.100 0.150 0.000 1.538 181 Y CB -0.051 38.532 38.460 0.205 0.000 1.200 181 Y HN 0.139 nan 8.280 nan 0.000 0.522 182 D N 9.158 129.279 120.400 -0.465 0.000 2.425 182 D HA 0.244 4.885 4.640 0.002 0.000 0.240 182 D C -2.131 173.762 176.300 -0.678 0.000 1.080 182 D CA -2.400 51.338 54.000 -0.436 0.000 0.836 182 D CB 2.053 42.706 40.800 -0.245 0.000 1.125 182 D HN 0.334 nan 8.370 nan 0.000 0.525 183 P HA -0.005 nan 4.420 nan 0.000 0.237 183 P C 0.729 177.919 177.300 -0.183 0.000 1.178 183 P CA 0.325 63.139 63.100 -0.477 0.000 0.766 183 P CB 0.567 32.152 31.700 -0.191 0.000 0.876 184 K N 0.004 120.300 120.400 -0.174 0.000 2.418 184 K HA 0.082 4.404 4.320 0.002 0.000 0.195 184 K C 1.563 178.113 176.600 -0.083 0.000 1.035 184 K CA 0.431 56.658 56.287 -0.101 0.000 1.003 184 K CB 0.163 32.605 32.500 -0.098 0.000 0.793 184 K HN 0.097 nan 8.250 nan 0.000 0.494 185 R N 0.172 120.609 120.500 -0.105 0.000 2.543 185 R HA 0.167 4.508 4.340 0.002 0.000 0.323 185 R C -0.821 175.471 176.300 -0.013 0.000 1.002 185 R CA -0.241 55.811 56.100 -0.079 0.000 1.106 185 R CB 0.590 30.813 30.300 -0.129 0.000 1.280 185 R HN -0.087 nan 8.270 nan 0.000 0.549 186 L N 1.403 122.650 121.223 0.040 0.000 2.343 186 L HA 0.511 4.853 4.340 0.002 0.000 0.278 186 L C -1.653 175.296 176.870 0.132 0.000 0.996 186 L CA -0.794 54.131 54.840 0.141 0.000 0.831 186 L CB 1.355 43.562 42.059 0.247 0.000 1.232 186 L HN -0.092 nan 8.230 nan 0.000 0.413 187 L N 4.889 126.199 121.223 0.146 0.000 2.410 187 L HA 0.778 5.119 4.340 0.002 0.000 0.270 187 L C 0.463 177.399 176.870 0.110 0.000 0.983 187 L CA -0.318 54.619 54.840 0.162 0.000 0.822 187 L CB 2.047 44.279 42.059 0.288 0.000 1.285 187 L HN 0.701 nan 8.230 nan 0.000 0.409 188 G N 1.942 110.789 108.800 0.080 0.000 2.353 188 G HA2 0.509 4.471 3.960 0.002 0.000 0.284 188 G HA3 0.509 4.471 3.960 0.002 0.000 0.284 188 G C -0.463 174.297 174.900 -0.234 0.000 1.172 188 G CA -0.434 44.668 45.100 0.003 0.000 0.854 188 G HN 0.334 nan 8.290 nan 0.000 0.485 189 V N 2.840 122.547 119.914 -0.345 0.000 2.387 189 V HA 0.189 4.310 4.120 0.002 0.000 0.260 189 V C 1.347 177.010 176.094 -0.718 0.000 1.054 189 V CA 0.385 62.325 62.300 -0.601 0.000 0.967 189 V CB 0.516 32.107 31.823 -0.387 0.000 1.036 189 V HN 0.957 nan 8.190 nan 0.000 0.481 190 T N 0.968 115.105 114.554 -0.694 0.000 3.054 190 T HA 0.083 4.435 4.350 0.002 0.000 0.255 190 T C 1.458 175.976 174.700 -0.305 0.000 1.035 190 T CA -0.027 61.703 62.100 -0.616 0.000 0.941 190 T CB -0.045 68.626 68.868 -0.329 0.000 1.026 190 T HN 0.385 nan 8.240 nan 0.000 0.533 191 M N 1.142 120.522 119.600 -0.366 0.000 2.144 191 M HA 0.010 4.492 4.480 0.002 0.000 0.260 191 M C 1.787 178.044 176.300 -0.072 0.000 1.067 191 M CA 1.382 56.567 55.300 -0.191 0.000 1.095 191 M CB -0.578 31.919 32.600 -0.173 0.000 1.365 191 M HN 0.344 nan 8.290 nan 0.000 0.406 192 L N 0.113 121.315 121.223 -0.035 0.000 2.191 192 L HA -0.200 4.142 4.340 0.002 0.000 0.212 192 L C 1.529 178.412 176.870 0.022 0.000 1.103 192 L CA 1.886 56.742 54.840 0.027 0.000 0.769 192 L CB -0.960 41.140 42.059 0.069 0.000 0.908 192 L HN 0.314 nan 8.230 nan 0.000 0.438 193 D N -0.985 119.447 120.400 0.053 0.000 2.117 193 D HA -0.132 4.510 4.640 0.002 0.000 0.198 193 D C 2.317 178.609 176.300 -0.014 0.000 0.982 193 D CA 1.559 55.577 54.000 0.030 0.000 0.828 193 D CB -0.186 40.652 40.800 0.064 0.000 0.967 193 D HN 0.271 nan 8.370 nan 0.000 0.464 194 V N 0.804 120.708 119.914 -0.017 0.000 2.358 194 V HA -0.187 3.935 4.120 0.002 0.000 0.246 194 V C 2.685 178.761 176.094 -0.030 0.000 1.047 194 V CA 0.897 63.188 62.300 -0.015 0.000 1.035 194 V CB -0.413 31.407 31.823 -0.004 0.000 0.658 194 V HN 0.037 nan 8.190 nan 0.000 0.452 195 V N -0.082 119.817 119.914 -0.025 0.000 2.255 195 V HA -0.324 3.797 4.120 0.002 0.000 0.247 195 V C 2.630 178.634 176.094 -0.151 0.000 1.051 195 V CA 2.380 64.671 62.300 -0.014 0.000 1.018 195 V CB -0.724 31.144 31.823 0.075 0.000 0.641 195 V HN 0.477 nan 8.190 nan 0.000 0.445 196 R N -0.253 120.107 120.500 -0.234 0.000 2.080 196 R HA -0.174 4.167 4.340 0.002 0.000 0.236 196 R C 2.451 178.394 176.300 -0.595 0.000 1.137 196 R CA 1.621 57.365 56.100 -0.593 0.000 0.943 196 R CB -0.731 29.330 30.300 -0.398 0.000 0.846 196 R HN 0.555 nan 8.270 nan 0.000 0.431 197 A N 1.751 124.448 122.820 -0.205 0.000 1.873 197 A HA -0.248 4.074 4.320 0.002 0.000 0.218 197 A C 1.793 179.349 177.584 -0.048 0.000 1.193 197 A CA 1.899 53.901 52.037 -0.058 0.000 0.629 197 A CB -0.684 18.313 19.000 -0.005 0.000 0.826 197 A HN 0.298 nan 8.150 nan 0.000 0.447 198 N N -0.303 118.366 118.700 -0.053 0.000 2.094 198 N HA -0.126 4.616 4.740 0.002 0.000 0.191 198 N C 1.748 177.249 175.510 -0.016 0.000 1.023 198 N CA 2.035 55.081 53.050 -0.006 0.000 0.857 198 N CB -0.942 37.548 38.487 0.006 0.000 1.013 198 N HN 0.546 nan 8.380 nan 0.000 0.426 199 T N 0.821 115.295 114.554 -0.133 0.000 2.777 199 T HA -0.019 4.332 4.350 0.002 0.000 0.266 199 T C 1.546 176.280 174.700 0.057 0.000 1.040 199 T CA 0.821 62.851 62.100 -0.116 0.000 1.141 199 T CB -0.245 68.448 68.868 -0.292 0.000 0.868 199 T HN 0.104 nan 8.240 nan 0.000 0.444 200 F N 0.877 120.851 119.950 0.041 0.000 2.206 200 F HA 0.065 4.593 4.527 0.002 0.000 0.298 200 F C 2.451 178.307 175.800 0.093 0.000 1.090 200 F CA -0.403 57.631 58.000 0.057 0.000 1.323 200 F CB -1.412 37.577 39.000 -0.018 0.000 1.028 200 F HN -0.032 nan 8.300 nan 0.000 0.492 201 V N 0.115 120.182 119.914 0.254 0.000 2.358 201 V HA -0.257 3.865 4.120 0.002 0.000 0.246 201 V C 2.628 178.870 176.094 0.246 0.000 1.047 201 V CA 1.660 64.102 62.300 0.237 0.000 1.035 201 V CB -1.257 30.685 31.823 0.199 0.000 0.658 201 V HN 0.333 nan 8.190 nan 0.000 0.452 202 A N -0.213 122.713 122.820 0.177 0.000 1.883 202 A HA -0.270 4.051 4.320 0.002 0.000 0.217 202 A C 2.123 179.792 177.584 0.143 0.000 1.186 202 A CA 2.037 54.156 52.037 0.137 0.000 0.624 202 A CB -0.522 18.533 19.000 0.092 0.000 0.822 202 A HN 0.635 nan 8.150 nan 0.000 0.444 203 E N -0.398 119.902 120.200 0.168 0.000 2.049 203 E HA -0.167 4.184 4.350 0.002 0.000 0.198 203 E C 1.968 178.656 176.600 0.147 0.000 1.007 203 E CA 1.501 57.994 56.400 0.154 0.000 0.809 203 E CB -0.412 29.405 29.700 0.195 0.000 0.749 203 E HN 0.374 nan 8.360 nan 0.000 0.450 204 V N 1.310 121.344 119.914 0.201 0.000 2.392 204 V HA -0.233 3.889 4.120 0.002 0.000 0.249 204 V C 2.048 178.240 176.094 0.164 0.000 1.059 204 V CA 1.507 63.925 62.300 0.196 0.000 1.051 204 V CB -0.361 31.643 31.823 0.301 0.000 0.658 204 V HN 0.274 nan 8.190 nan 0.000 0.455 205 L N 0.295 121.620 121.223 0.169 0.000 2.611 205 L HA 0.330 4.671 4.340 0.002 0.000 0.229 205 L C 1.541 178.447 176.870 0.060 0.000 1.137 205 L CA 0.545 55.441 54.840 0.094 0.000 0.901 205 L CB -0.655 41.454 42.059 0.083 0.000 1.098 205 L HN 0.512 nan 8.230 nan 0.000 0.456 206 G N 1.309 110.150 108.800 0.069 0.000 2.356 206 G HA2 -0.271 3.690 3.960 0.002 0.000 0.296 206 G HA3 -0.271 3.690 3.960 0.002 0.000 0.296 206 G C -0.018 174.907 174.900 0.042 0.000 1.022 206 G CA 0.364 45.493 45.100 0.048 0.000 0.961 206 G HN 0.288 nan 8.290 nan 0.000 0.510 207 L N -0.982 120.274 121.223 0.054 0.000 2.271 207 L HA 0.570 4.911 4.340 0.002 0.000 0.265 207 L C 0.146 177.043 176.870 0.045 0.000 1.013 207 L CA -1.187 53.679 54.840 0.044 0.000 0.820 207 L CB 1.349 43.436 42.059 0.046 0.000 1.352 207 L HN 0.182 nan 8.230 nan 0.000 0.443 208 D N 0.637 121.058 120.400 0.036 0.000 2.277 208 D HA 0.158 4.799 4.640 0.002 0.000 0.249 208 D C -1.973 174.350 176.300 0.038 0.000 1.134 208 D CA -1.680 52.340 54.000 0.033 0.000 0.863 208 D CB 2.213 43.028 40.800 0.026 0.000 1.143 208 D HN 0.143 nan 8.370 nan 0.000 0.458 209 P HA -0.149 nan 4.420 nan 0.000 0.217 209 P C 1.037 178.361 177.300 0.040 0.000 1.148 209 P CA 1.237 64.359 63.100 0.037 0.000 0.834 209 P CB 0.200 31.912 31.700 0.019 0.000 0.783 210 R N -0.716 119.807 120.500 0.039 0.000 2.189 210 R HA -0.073 4.268 4.340 0.002 0.000 0.223 210 R C 0.807 177.130 176.300 0.039 0.000 1.092 210 R CA 1.090 57.216 56.100 0.043 0.000 0.989 210 R CB -0.487 29.837 30.300 0.040 0.000 0.876 210 R HN 0.296 nan 8.270 nan 0.000 0.457 211 D N -0.190 120.232 120.400 0.037 0.000 2.340 211 D HA 0.064 4.706 4.640 0.002 0.000 0.217 211 D C -0.197 176.126 176.300 0.039 0.000 1.081 211 D CA 0.265 54.285 54.000 0.033 0.000 0.842 211 D CB 0.652 41.469 40.800 0.028 0.000 0.934 211 D HN -0.079 nan 8.370 nan 0.000 0.511 212 V N 0.883 120.825 119.914 0.047 0.000 2.581 212 V HA 0.335 4.456 4.120 0.002 0.000 0.303 212 V C -0.566 175.560 176.094 0.054 0.000 1.041 212 V CA -0.808 61.526 62.300 0.058 0.000 0.907 212 V CB 2.388 34.256 31.823 0.075 0.000 0.994 212 V HN -0.113 nan 8.190 nan 0.000 0.442 213 D N 2.735 123.169 120.400 0.057 0.000 2.757 213 D HA 0.608 5.249 4.640 0.002 0.000 0.249 213 D C -1.375 174.961 176.300 0.060 0.000 1.168 213 D CA -0.217 53.813 54.000 0.049 0.000 0.870 213 D CB 2.083 42.905 40.800 0.036 0.000 1.411 213 D HN 0.276 nan 8.370 nan 0.000 0.525 214 V N 5.289 125.235 119.914 0.052 0.000 2.443 214 V HA 0.483 4.605 4.120 0.002 0.000 0.293 214 V C -2.206 173.914 176.094 0.044 0.000 1.021 214 V CA -1.639 60.695 62.300 0.056 0.000 0.848 214 V CB 1.551 33.405 31.823 0.051 0.000 0.998 214 V HN 0.549 nan 8.190 nan 0.000 0.424 215 P HA 0.313 nan 4.420 nan 0.000 0.276 215 P C -0.849 176.479 177.300 0.046 0.000 1.230 215 P CA -0.087 63.041 63.100 0.047 0.000 0.776 215 P CB 1.021 32.752 31.700 0.051 0.000 0.888 216 V N 4.339 124.275 119.914 0.037 0.000 2.531 216 V HA 0.482 4.603 4.120 0.002 0.000 0.301 216 V C 0.511 176.616 176.094 0.019 0.000 1.034 216 V CA -0.621 61.694 62.300 0.026 0.000 0.865 216 V CB 1.869 33.699 31.823 0.012 0.000 0.995 216 V HN 0.484 nan 8.190 nan 0.000 0.424 217 V N 1.984 121.904 119.914 0.011 0.000 3.181 217 V HA 1.125 5.246 4.120 0.002 0.000 0.314 217 V C 0.652 176.624 176.094 -0.204 0.000 1.173 217 V CA 0.295 62.575 62.300 -0.033 0.000 1.052 217 V CB 1.200 33.088 31.823 0.107 0.000 1.123 217 V HN 1.628 nan 8.190 nan 0.000 0.454 218 G N 0.295 108.698 108.800 -0.662 0.000 2.728 218 G HA2 0.197 4.158 3.960 0.002 0.000 0.269 218 G HA3 0.197 4.158 3.960 0.002 0.000 0.269 218 G C 0.518 175.095 174.900 -0.537 0.000 1.334 218 G CA 0.114 44.531 45.100 -1.139 0.000 0.974 218 G HN 2.273 nan 8.290 nan 0.000 0.550 219 G N -2.055 106.584 108.800 -0.269 0.000 2.788 219 G HA2 0.555 4.517 3.960 0.002 0.000 0.293 219 G HA3 0.555 4.517 3.960 0.002 0.000 0.293 219 G C -0.361 174.416 174.900 -0.204 0.000 1.305 219 G CA 0.581 45.523 45.100 -0.263 0.000 1.005 219 G HN 1.084 nan 8.290 nan 0.000 0.496 220 H N -0.769 118.043 119.070 -0.430 0.000 2.488 220 H HA 0.663 5.220 4.556 0.002 0.000 0.294 220 H C 0.209 175.407 175.328 -0.217 0.000 1.088 220 H CA 0.118 55.982 56.048 -0.307 0.000 1.086 220 H CB -0.128 29.414 29.762 -0.366 0.000 1.569 220 H HN 0.640 nan 8.280 nan 0.000 0.548 221 A N -0.820 121.853 122.820 -0.244 0.000 2.488 221 A HA 0.580 4.901 4.320 0.002 0.000 0.295 221 A C 0.925 178.419 177.584 -0.149 0.000 1.045 221 A CA -0.241 51.662 52.037 -0.224 0.000 0.703 221 A CB 0.548 19.439 19.000 -0.181 0.000 1.271 221 A HN 0.601 nan 8.150 nan 0.000 0.400 222 G N 0.467 109.188 108.800 -0.132 0.000 2.652 222 G HA2 -0.167 3.795 3.960 0.002 0.000 0.318 222 G HA3 -0.167 3.795 3.960 0.002 0.000 0.318 222 G C 1.326 176.179 174.900 -0.079 0.000 1.295 222 G CA 1.879 46.923 45.100 -0.093 0.000 0.999 222 G HN 2.266 nan 8.290 nan 0.000 0.548 223 V N -0.551 119.325 119.914 -0.063 0.000 3.444 223 V HA 0.157 4.279 4.120 0.002 0.000 0.271 223 V C 2.665 178.730 176.094 -0.049 0.000 1.188 223 V CA 2.713 64.981 62.300 -0.052 0.000 1.168 223 V CB -1.050 30.747 31.823 -0.044 0.000 0.810 223 V HN 1.552 nan 8.190 nan 0.000 0.500 224 T N -1.545 112.971 114.554 -0.062 0.000 3.085 224 T HA 0.245 4.596 4.350 0.002 0.000 0.263 224 T C 0.697 175.346 174.700 -0.086 0.000 1.127 224 T CA 0.304 62.367 62.100 -0.061 0.000 1.103 224 T CB -0.695 68.127 68.868 -0.077 0.000 0.921 224 T HN 0.504 nan 8.240 nan 0.000 0.510 225 I N 2.103 122.624 120.570 -0.082 0.000 2.337 225 I HA 0.333 4.505 4.170 0.002 0.000 0.291 225 I C -0.551 175.541 176.117 -0.042 0.000 1.046 225 I CA -0.762 60.496 61.300 -0.070 0.000 1.324 225 I CB 1.076 39.035 38.000 -0.069 0.000 1.409 225 I HN 0.118 nan 8.210 nan 0.000 0.494 226 L N 10.800 132.003 121.223 -0.033 0.000 2.337 226 L HA 0.533 4.874 4.340 0.002 0.000 0.269 226 L C -2.432 174.452 176.870 0.024 0.000 1.018 226 L CA -1.837 53.005 54.840 0.003 0.000 0.876 226 L CB 1.009 43.083 42.059 0.024 0.000 1.236 226 L HN 0.270 nan 8.230 nan 0.000 0.436 227 P HA 0.147 nan 4.420 nan 0.000 0.287 227 P C -0.588 176.747 177.300 0.057 0.000 1.294 227 P CA -0.171 62.949 63.100 0.033 0.000 0.776 227 P CB 0.932 32.641 31.700 0.014 0.000 0.889 228 L N 5.099 126.361 121.223 0.065 0.000 2.399 228 L HA 0.169 4.511 4.340 0.002 0.000 0.257 228 L C 1.919 178.839 176.870 0.084 0.000 1.236 228 L CA -0.369 54.522 54.840 0.085 0.000 1.144 228 L CB -0.358 41.753 42.059 0.088 0.000 1.379 228 L HN 0.323 nan 8.230 nan 0.000 0.414 229 L N 0.470 121.731 121.223 0.063 0.000 2.187 229 L HA -0.221 4.120 4.340 0.002 0.000 0.213 229 L C 2.655 179.636 176.870 0.184 0.000 1.100 229 L CA 1.496 56.370 54.840 0.057 0.000 0.765 229 L CB -0.416 41.560 42.059 -0.140 0.000 0.904 229 L HN 0.744 nan 8.230 nan 0.000 0.437 230 S N -0.943 114.846 115.700 0.148 0.000 2.474 230 S HA -0.195 4.276 4.470 0.002 0.000 0.235 230 S C 1.588 176.260 174.600 0.121 0.000 0.997 230 S CA 0.712 58.999 58.200 0.145 0.000 0.949 230 S CB -0.163 63.107 63.200 0.116 0.000 0.766 230 S HN 0.547 nan 8.310 nan 0.000 0.517 231 Q N 0.782 120.649 119.800 0.111 0.000 2.188 231 Q HA 0.364 4.705 4.340 0.002 0.000 0.212 231 Q C -0.648 175.406 176.000 0.090 0.000 0.846 231 Q CA -0.329 55.525 55.803 0.085 0.000 0.989 231 Q CB 0.920 29.699 28.738 0.068 0.000 1.114 231 Q HN 0.339 nan 8.270 nan 0.000 0.488 232 V N 1.953 121.948 119.914 0.135 0.000 2.788 232 V HA -0.056 4.066 4.120 0.002 0.000 0.307 232 V C 0.314 176.461 176.094 0.089 0.000 1.069 232 V CA 0.829 63.215 62.300 0.144 0.000 1.173 232 V CB 0.693 32.679 31.823 0.272 0.000 0.925 232 V HN 0.168 nan 8.190 nan 0.000 0.492 233 K N 6.476 126.919 120.400 0.071 0.000 2.292 233 K HA 0.463 4.785 4.320 0.002 0.000 0.257 233 K C -2.561 174.067 176.600 0.046 0.000 0.940 233 K CA -1.699 54.613 56.287 0.043 0.000 0.811 233 K CB 2.297 34.815 32.500 0.030 0.000 1.120 233 K HN 0.421 nan 8.250 nan 0.000 0.428 234 P HA 0.157 nan 4.420 nan 0.000 0.274 234 P C -2.665 174.635 177.300 -0.001 0.000 1.231 234 P CA -1.549 61.557 63.100 0.010 0.000 0.790 234 P CB -0.129 31.572 31.700 0.001 0.000 0.951 235 P HA 0.042 nan 4.420 nan 0.000 0.261 235 P C -0.346 176.910 177.300 -0.073 0.000 1.173 235 P CA 1.157 64.243 63.100 -0.023 0.000 0.760 235 P CB 0.146 31.835 31.700 -0.019 0.000 0.783 236 S N 1.067 116.693 115.700 -0.125 0.000 2.607 236 S HA 0.602 5.073 4.470 0.002 0.000 0.273 236 S C -1.058 173.304 174.600 -0.397 0.000 1.148 236 S CA -0.643 57.377 58.200 -0.300 0.000 0.833 236 S CB 1.640 64.565 63.200 -0.458 0.000 1.130 236 S HN 0.233 nan 8.310 nan 0.000 0.470 237 S N 1.121 116.521 115.700 -0.501 0.000 2.500 237 S HA 0.786 5.257 4.470 0.002 0.000 0.301 237 S C -1.467 172.844 174.600 -0.482 0.000 1.092 237 S CA -0.494 57.489 58.200 -0.361 0.000 1.030 237 S CB 0.481 63.581 63.200 -0.166 0.000 1.031 237 S HN 0.457 nan 8.310 nan 0.000 0.483 238 F N 1.234 121.180 119.950 -0.007 0.000 2.546 238 F HA 0.511 5.039 4.527 0.002 0.000 0.320 238 F C 1.117 176.903 175.800 -0.024 0.000 1.076 238 F CA -0.831 57.163 58.000 -0.010 0.000 0.928 238 F CB 1.518 40.510 39.000 -0.013 0.000 1.189 238 F HN 0.550 nan 8.300 nan 0.000 0.465 239 T N -1.736 112.930 114.554 0.186 0.000 2.828 239 T HA 0.136 4.487 4.350 0.002 0.000 0.290 239 T C 0.972 175.705 174.700 0.054 0.000 1.019 239 T CA -0.433 61.718 62.100 0.084 0.000 1.031 239 T CB 1.200 70.102 68.868 0.055 0.000 1.001 239 T HN 0.791 nan 8.240 nan 0.000 0.531 240 Q N -0.125 119.680 119.800 0.007 0.000 2.061 240 Q HA -0.214 4.128 4.340 0.002 0.000 0.204 240 Q C 2.181 178.153 176.000 -0.048 0.000 0.984 240 Q CA 1.748 57.524 55.803 -0.045 0.000 0.846 240 Q CB -0.162 28.559 28.738 -0.027 0.000 0.902 240 Q HN 0.844 nan 8.270 nan 0.000 0.421 241 E N 0.602 120.800 120.200 -0.004 0.000 2.153 241 E HA -0.224 4.127 4.350 0.002 0.000 0.194 241 E C 1.501 178.128 176.600 0.044 0.000 0.988 241 E CA 1.410 57.818 56.400 0.014 0.000 0.811 241 E CB 0.051 29.758 29.700 0.011 0.000 0.746 241 E HN 0.507 nan 8.360 nan 0.000 0.466 242 E N 0.090 120.323 120.200 0.054 0.000 2.106 242 E HA -0.099 4.252 4.350 0.002 0.000 0.192 242 E C 2.323 178.915 176.600 -0.014 0.000 0.984 242 E CA 0.866 57.328 56.400 0.104 0.000 0.806 242 E CB -0.038 29.770 29.700 0.180 0.000 0.750 242 E HN 0.306 nan 8.360 nan 0.000 0.458 243 I N 0.528 121.027 120.570 -0.119 0.000 2.226 243 I HA -0.269 3.903 4.170 0.002 0.000 0.245 243 I C 2.608 178.584 176.117 -0.236 0.000 1.100 243 I CA 0.856 61.980 61.300 -0.294 0.000 1.374 243 I CB -0.148 37.608 38.000 -0.406 0.000 1.057 243 I HN 0.071 nan 8.210 nan 0.000 0.413 244 S N -0.015 115.599 115.700 -0.143 0.000 2.371 244 S HA -0.236 4.235 4.470 0.002 0.000 0.224 244 S C 2.201 176.800 174.600 -0.002 0.000 1.029 244 S CA 1.117 59.303 58.200 -0.024 0.000 0.978 244 S CB -0.412 62.797 63.200 0.015 0.000 0.833 244 S HN 0.523 nan 8.310 nan 0.000 0.466 245 Y N 1.988 122.240 120.300 -0.080 0.000 2.145 245 Y HA -0.029 4.522 4.550 0.002 0.000 0.286 245 Y C 1.848 177.679 175.900 -0.114 0.000 1.145 245 Y CA 1.722 59.768 58.100 -0.090 0.000 1.148 245 Y CB -0.610 37.797 38.460 -0.089 0.000 0.981 245 Y HN 0.254 nan 8.280 nan 0.000 0.507 246 L N -0.368 120.591 121.223 -0.440 0.000 2.046 246 L HA -0.239 4.102 4.340 0.002 0.000 0.208 246 L C 2.434 179.118 176.870 -0.309 0.000 1.077 246 L CA 1.992 56.541 54.840 -0.486 0.000 0.747 246 L CB -0.941 40.946 42.059 -0.286 0.000 0.896 246 L HN 0.247 nan 8.230 nan 0.000 0.432 247 T N -1.251 113.199 114.554 -0.175 0.000 2.746 247 T HA -0.228 4.123 4.350 0.002 0.000 0.267 247 T C 1.646 176.296 174.700 -0.082 0.000 1.039 247 T CA 1.610 63.675 62.100 -0.058 0.000 1.142 247 T CB -0.248 68.682 68.868 0.105 0.000 0.866 247 T HN 0.459 nan 8.240 nan 0.000 0.444 248 D N 0.827 121.155 120.400 -0.119 0.000 2.117 248 D HA -0.112 4.529 4.640 0.002 0.000 0.198 248 D C 2.303 178.496 176.300 -0.179 0.000 0.982 248 D CA 0.852 54.784 54.000 -0.113 0.000 0.828 248 D CB -0.059 40.691 40.800 -0.084 0.000 0.967 248 D HN 0.269 nan 8.370 nan 0.000 0.464 249 R N 0.193 120.483 120.500 -0.350 0.000 2.115 249 R HA -0.032 4.310 4.340 0.002 0.000 0.230 249 R C 2.630 178.829 176.300 -0.168 0.000 1.111 249 R CA 0.615 56.466 56.100 -0.414 0.000 0.976 249 R CB -0.127 29.624 30.300 -0.915 0.000 0.870 249 R HN 0.227 nan 8.270 nan 0.000 0.445 250 I N 0.698 121.232 120.570 -0.061 0.000 2.394 250 I HA -0.247 3.924 4.170 0.002 0.000 0.251 250 I C 2.115 178.245 176.117 0.021 0.000 1.136 250 I CA 1.268 62.636 61.300 0.114 0.000 1.425 250 I CB -0.096 37.949 38.000 0.076 0.000 1.079 250 I HN 0.282 nan 8.210 nan 0.000 0.425 251 Q N 0.269 120.048 119.800 -0.036 0.000 2.297 251 Q HA -0.060 4.281 4.340 0.002 0.000 0.204 251 Q C 0.980 176.943 176.000 -0.062 0.000 0.962 251 Q CA 0.802 56.573 55.803 -0.054 0.000 0.879 251 Q CB 0.063 28.767 28.738 -0.056 0.000 0.947 251 Q HN 0.501 nan 8.270 nan 0.000 0.462 252 N N -0.510 118.158 118.700 -0.054 0.000 2.204 252 N HA 0.068 4.810 4.740 0.002 0.000 0.219 252 N C 1.186 176.681 175.510 -0.025 0.000 1.151 252 N CA 0.409 53.428 53.050 -0.052 0.000 0.867 252 N CB 0.832 39.284 38.487 -0.058 0.000 1.043 252 N HN 0.205 nan 8.380 nan 0.000 0.516 253 G N 1.386 110.196 108.800 0.018 0.000 2.599 253 G HA2 -0.313 3.648 3.960 0.002 0.000 0.219 253 G HA3 -0.313 3.648 3.960 0.002 0.000 0.219 253 G C 1.528 176.449 174.900 0.034 0.000 1.193 253 G CA 1.430 46.581 45.100 0.085 0.000 0.778 253 G HN 0.377 nan 8.290 nan 0.000 0.589 254 G N -0.222 108.568 108.800 -0.017 0.000 2.446 254 G HA2 -0.172 3.790 3.960 0.002 0.000 0.217 254 G HA3 -0.172 3.790 3.960 0.002 0.000 0.217 254 G C 1.863 176.750 174.900 -0.022 0.000 1.168 254 G CA 1.824 46.906 45.100 -0.030 0.000 0.771 254 G HN 0.420 nan 8.290 nan 0.000 0.551 255 T N 0.249 114.785 114.554 -0.030 0.000 2.788 255 T HA -0.084 4.268 4.350 0.002 0.000 0.268 255 T C 2.092 176.785 174.700 -0.012 0.000 1.044 255 T CA 1.464 63.548 62.100 -0.025 0.000 1.139 255 T CB -0.132 68.717 68.868 -0.033 0.000 0.867 255 T HN 0.581 nan 8.240 nan 0.000 0.454 256 E N 0.547 120.744 120.200 -0.004 0.000 2.077 256 E HA -0.131 4.220 4.350 0.002 0.000 0.193 256 E C 2.139 178.749 176.600 0.016 0.000 0.989 256 E CA 1.090 57.493 56.400 0.006 0.000 0.800 256 E CB -0.044 29.665 29.700 0.016 0.000 0.746 256 E HN 0.296 nan 8.360 nan 0.000 0.452 257 V N 0.535 120.462 119.914 0.023 0.000 2.379 257 V HA -0.201 3.920 4.120 0.002 0.000 0.245 257 V C 2.469 178.569 176.094 0.010 0.000 1.044 257 V CA 1.232 63.545 62.300 0.022 0.000 1.036 257 V CB -0.178 31.660 31.823 0.025 0.000 0.664 257 V HN 0.193 nan 8.190 nan 0.000 0.453 258 V N 0.014 119.929 119.914 0.002 0.000 2.332 258 V HA -0.302 3.820 4.120 0.002 0.000 0.248 258 V C 2.442 178.535 176.094 -0.002 0.000 1.055 258 V CA 2.227 64.526 62.300 -0.002 0.000 1.038 258 V CB -0.587 31.231 31.823 -0.009 0.000 0.651 258 V HN 0.624 nan 8.190 nan 0.000 0.450 259 E N -0.148 120.051 120.200 -0.002 0.000 2.106 259 E HA -0.138 4.214 4.350 0.002 0.000 0.192 259 E C 2.312 178.913 176.600 0.001 0.000 0.984 259 E CA 1.129 57.527 56.400 -0.002 0.000 0.806 259 E CB -0.309 29.388 29.700 -0.004 0.000 0.750 259 E HN 0.604 nan 8.360 nan 0.000 0.458 260 A N 1.482 124.306 122.820 0.006 0.000 1.972 260 A HA -0.175 4.147 4.320 0.002 0.000 0.219 260 A C 1.790 179.378 177.584 0.006 0.000 1.169 260 A CA 1.186 53.228 52.037 0.008 0.000 0.635 260 A CB -0.217 18.792 19.000 0.014 0.000 0.810 260 A HN 0.015 nan 8.150 nan 0.000 0.446 261 K N -0.543 119.861 120.400 0.006 0.000 2.569 261 K HA 0.332 4.653 4.320 0.002 0.000 0.193 261 K C 0.491 177.092 176.600 0.002 0.000 1.026 261 K CA 0.405 56.695 56.287 0.004 0.000 1.093 261 K CB -0.353 32.150 32.500 0.005 0.000 0.849 261 K HN 0.619 nan 8.250 nan 0.000 0.509 262 A N 0.737 123.558 122.820 0.001 0.000 2.466 262 A HA -0.205 4.117 4.320 0.002 0.000 0.295 262 A C 1.233 178.816 177.584 -0.001 0.000 1.465 262 A CA 0.724 52.761 52.037 -0.000 0.000 0.744 262 A CB -2.411 16.590 19.000 0.000 0.000 1.098 262 A HN 0.704 nan 8.150 nan 0.000 0.402 263 G N -0.895 107.904 108.800 -0.002 0.000 2.448 263 G HA2 -0.001 3.960 3.960 0.002 0.000 0.257 263 G HA3 -0.001 3.960 3.960 0.002 0.000 0.257 263 G C 1.167 176.065 174.900 -0.003 0.000 0.997 263 G CA 1.550 46.648 45.100 -0.003 0.000 0.635 263 G HN 2.597 nan 8.290 nan 0.000 0.556 264 A N 0.664 123.483 122.820 -0.001 0.000 3.026 264 A HA 0.691 5.012 4.320 0.002 0.000 0.272 264 A C 1.342 178.926 177.584 -0.000 0.000 1.782 264 A CA 1.338 53.374 52.037 -0.001 0.000 1.451 264 A CB -0.985 18.015 19.000 -0.001 0.000 1.081 264 A HN 2.489 nan 8.150 nan 0.000 0.611 265 G N -0.370 108.429 108.800 -0.001 0.000 2.423 265 G HA2 0.437 4.398 3.960 0.002 0.000 0.684 265 G HA3 0.437 4.398 3.960 0.002 0.000 0.684 265 G C -0.409 174.491 174.900 0.000 0.000 1.309 265 G CA -0.178 44.922 45.100 0.000 0.000 0.950 265 G HN 1.949 nan 8.290 nan 0.000 0.587 266 S N -0.958 114.743 115.700 0.002 0.000 2.720 266 S HA 0.942 5.413 4.470 0.002 0.000 0.287 266 S C 0.371 174.976 174.600 0.008 0.000 1.168 266 S CA 0.382 58.583 58.200 0.002 0.000 0.832 266 S CB 1.362 64.560 63.200 -0.004 0.000 1.166 266 S HN 2.564 nan 8.310 nan 0.000 0.493 267 A N 1.047 123.874 122.820 0.011 0.000 2.561 267 A HA 0.443 4.764 4.320 0.002 0.000 0.251 267 A C 1.205 178.805 177.584 0.025 0.000 1.062 267 A CA 0.611 52.660 52.037 0.021 0.000 0.761 267 A CB -0.895 18.120 19.000 0.025 0.000 0.986 267 A HN 1.365 nan 8.150 nan 0.000 0.510 268 T N 0.436 115.007 114.554 0.029 0.000 3.125 268 T HA 0.118 4.470 4.350 0.002 0.000 0.252 268 T C 1.619 176.347 174.700 0.047 0.000 0.981 268 T CA 0.607 62.727 62.100 0.033 0.000 1.069 268 T CB -0.548 68.335 68.868 0.025 0.000 1.091 268 T HN 0.320 nan 8.240 nan 0.000 0.460 269 L N 2.495 123.745 121.223 0.044 0.000 2.005 269 L HA 0.007 4.349 4.340 0.002 0.000 0.207 269 L C 3.184 180.111 176.870 0.095 0.000 1.072 269 L CA 1.728 56.602 54.840 0.057 0.000 0.744 269 L CB -0.978 41.099 42.059 0.030 0.000 0.895 269 L HN 0.437 nan 8.230 nan 0.000 0.433 270 S N -0.232 115.514 115.700 0.078 0.000 2.382 270 S HA -0.240 4.232 4.470 0.002 0.000 0.228 270 S C 1.955 176.661 174.600 0.175 0.000 1.027 270 S CA 1.334 59.613 58.200 0.132 0.000 0.991 270 S CB -0.524 62.713 63.200 0.061 0.000 0.823 270 S HN 0.272 nan 8.310 nan 0.000 0.469 271 M N 3.103 122.764 119.600 0.102 0.000 2.080 271 M HA 0.082 4.563 4.480 0.002 0.000 0.260 271 M C 2.233 178.582 176.300 0.082 0.000 1.068 271 M CA 1.621 56.970 55.300 0.082 0.000 1.109 271 M CB -1.223 31.411 32.600 0.057 0.000 1.342 271 M HN 0.371 nan 8.290 nan 0.000 0.405 272 A N -1.044 121.831 122.820 0.092 0.000 1.908 272 A HA -0.222 4.099 4.320 0.002 0.000 0.218 272 A C 2.183 179.822 177.584 0.092 0.000 1.181 272 A CA 1.953 54.040 52.037 0.083 0.000 0.627 272 A CB -1.500 17.550 19.000 0.084 0.000 0.818 272 A HN 0.757 nan 8.150 nan 0.000 0.445 273 Y N 0.636 120.951 120.300 0.024 0.000 2.145 273 Y HA -0.084 4.467 4.550 0.003 0.000 0.286 273 Y C 2.554 178.474 175.900 0.032 0.000 1.145 273 Y CA 1.401 59.516 58.100 0.024 0.000 1.148 273 Y CB -0.608 37.860 38.460 0.013 0.000 0.981 273 Y HN 0.288 nan 8.280 nan 0.000 0.507 274 A N 0.900 123.638 122.820 -0.137 0.000 1.898 274 A HA -0.071 4.251 4.320 0.002 0.000 0.216 274 A C 2.450 179.966 177.584 -0.112 0.000 1.181 274 A CA 1.895 53.815 52.037 -0.196 0.000 0.620 274 A CB -1.562 17.429 19.000 -0.016 0.000 0.819 274 A HN 0.666 nan 8.150 nan 0.000 0.442 275 A N -0.595 122.206 122.820 -0.032 0.000 1.902 275 A HA -0.026 4.296 4.320 0.002 0.000 0.217 275 A C 2.203 179.812 177.584 0.041 0.000 1.181 275 A CA 1.874 53.932 52.037 0.035 0.000 0.623 275 A CB -0.874 18.150 19.000 0.039 0.000 0.818 275 A HN 0.406 nan 8.150 nan 0.000 0.443 276 V N -0.302 119.595 119.914 -0.029 0.000 2.548 276 V HA -0.193 3.928 4.120 0.002 0.000 0.249 276 V C 2.481 178.529 176.094 -0.077 0.000 1.055 276 V CA 2.279 64.557 62.300 -0.037 0.000 1.065 276 V CB -0.559 31.247 31.823 -0.028 0.000 0.681 276 V HN 0.594 nan 8.190 nan 0.000 0.462 277 K N -0.025 120.277 120.400 -0.164 0.000 2.026 277 K HA -0.189 4.133 4.320 0.002 0.000 0.208 277 K C 1.943 178.517 176.600 -0.044 0.000 1.048 277 K CA 1.779 57.967 56.287 -0.165 0.000 0.929 277 K CB -0.459 31.854 32.500 -0.312 0.000 0.713 277 K HN 0.340 nan 8.250 nan 0.000 0.439 278 F N 0.714 120.583 119.950 -0.135 0.000 2.102 278 F HA -0.072 4.456 4.527 0.002 0.000 0.298 278 F C 1.933 177.687 175.800 -0.076 0.000 1.105 278 F CA 1.409 59.353 58.000 -0.092 0.000 1.239 278 F CB -0.730 38.220 39.000 -0.084 0.000 0.991 278 F HN 0.093 nan 8.300 nan 0.000 0.474 279 A N -0.391 122.375 122.820 -0.090 0.000 1.940 279 A HA -0.275 4.046 4.320 0.002 0.000 0.219 279 A C 1.902 179.359 177.584 -0.213 0.000 1.176 279 A CA 2.125 54.062 52.037 -0.166 0.000 0.631 279 A CB -1.245 17.732 19.000 -0.039 0.000 0.814 279 A HN 0.516 nan 8.150 nan 0.000 0.446 280 D N -0.414 119.894 120.400 -0.153 0.000 2.117 280 D HA -0.009 4.632 4.640 0.002 0.000 0.198 280 D C 2.027 178.226 176.300 -0.169 0.000 0.982 280 D CA 1.542 55.469 54.000 -0.120 0.000 0.828 280 D CB -0.198 40.559 40.800 -0.071 0.000 0.967 280 D HN 0.337 nan 8.370 nan 0.000 0.464 281 A N -0.377 122.308 122.820 -0.225 0.000 1.933 281 A HA -0.174 4.148 4.320 0.002 0.000 0.218 281 A C 2.547 179.946 177.584 -0.307 0.000 1.175 281 A CA 1.480 53.376 52.037 -0.235 0.000 0.628 281 A CB -1.039 17.808 19.000 -0.255 0.000 0.814 281 A HN 0.509 nan 8.150 nan 0.000 0.444 282 C N -0.714 118.318 119.300 -0.446 0.000 2.425 282 C HA -0.032 4.430 4.460 0.002 0.000 0.277 282 C C 2.631 177.399 174.990 -0.370 0.000 1.280 282 C CA 0.935 59.702 59.018 -0.419 0.000 1.744 282 C CB -1.402 26.064 27.740 -0.457 0.000 1.989 282 C HN 0.617 nan 8.230 nan 0.000 0.491 283 L N 0.109 121.125 121.223 -0.345 0.000 2.056 283 L HA -0.114 4.228 4.340 0.002 0.000 0.207 283 L C 2.816 179.507 176.870 -0.297 0.000 1.078 283 L CA 1.440 56.021 54.840 -0.431 0.000 0.749 283 L CB -0.725 41.211 42.059 -0.205 0.000 0.901 283 L HN 0.345 nan 8.230 nan 0.000 0.433 284 R N -0.007 120.401 120.500 -0.154 0.000 2.152 284 R HA -0.094 4.248 4.340 0.002 0.000 0.232 284 R C 2.335 178.580 176.300 -0.091 0.000 1.117 284 R CA 1.029 57.087 56.100 -0.070 0.000 0.981 284 R CB -0.516 29.754 30.300 -0.050 0.000 0.870 284 R HN 0.427 nan 8.270 nan 0.000 0.451 285 G N 1.367 110.074 108.800 -0.156 0.000 2.464 285 G HA2 -0.224 3.738 3.960 0.002 0.000 0.214 285 G HA3 -0.224 3.738 3.960 0.002 0.000 0.214 285 G C 1.418 176.229 174.900 -0.149 0.000 1.218 285 G CA 0.345 45.364 45.100 -0.136 0.000 0.794 285 G HN 0.095 nan 8.290 nan 0.000 0.542 286 L N 0.185 121.241 121.223 -0.278 0.000 2.021 286 L HA -0.200 4.142 4.340 0.002 0.000 0.215 286 L C 2.956 179.785 176.870 -0.068 0.000 1.074 286 L CA 1.875 56.519 54.840 -0.327 0.000 0.760 286 L CB -0.490 41.034 42.059 -0.891 0.000 0.889 286 L HN 0.256 nan 8.230 nan 0.000 0.433 287 R N 0.147 120.668 120.500 0.036 0.000 2.139 287 R HA -0.178 4.164 4.340 0.002 0.000 0.243 287 R C 1.326 177.696 176.300 0.116 0.000 1.145 287 R CA 1.532 57.794 56.100 0.271 0.000 0.976 287 R CB -0.121 30.314 30.300 0.224 0.000 0.866 287 R HN 0.542 nan 8.270 nan 0.000 0.449 288 G N -0.190 108.633 108.800 0.039 0.000 2.175 288 G HA2 -0.182 3.780 3.960 0.002 0.000 0.182 288 G HA3 -0.182 3.780 3.960 0.002 0.000 0.182 288 G C -0.866 174.042 174.900 0.013 0.000 1.003 288 G CA -0.038 45.075 45.100 0.022 0.000 0.666 288 G HN 0.425 nan 8.290 nan 0.000 0.506 289 D N 1.111 121.516 120.400 0.008 0.000 2.423 289 D HA 0.546 5.187 4.640 0.002 0.000 0.238 289 D C 0.954 177.255 176.300 0.003 0.000 1.142 289 D CA 1.077 55.080 54.000 0.006 0.000 0.884 289 D CB 1.077 41.877 40.800 0.000 0.000 1.199 289 D HN 0.693 nan 8.370 nan 0.000 0.438 290 A N 0.779 123.605 122.820 0.008 0.000 2.287 290 A HA 0.588 4.910 4.320 0.002 0.000 0.273 290 A C 1.361 178.954 177.584 0.016 0.000 1.091 290 A CA -0.088 51.957 52.037 0.013 0.000 0.817 290 A CB 0.179 19.188 19.000 0.015 0.000 1.069 290 A HN 0.904 nan 8.150 nan 0.000 0.492 291 G N -0.721 108.096 108.800 0.028 0.000 2.258 291 G HA2 -0.152 3.810 3.960 0.002 0.000 0.274 291 G HA3 -0.152 3.810 3.960 0.002 0.000 0.274 291 G C 0.124 175.039 174.900 0.026 0.000 1.021 291 G CA 0.362 45.481 45.100 0.032 0.000 0.798 291 G HN 1.338 nan 8.290 nan 0.000 0.507 292 V N 1.345 121.272 119.914 0.022 0.000 2.370 292 V HA 0.450 4.572 4.120 0.002 0.000 0.257 292 V C 0.768 176.884 176.094 0.038 0.000 1.064 292 V CA 0.089 62.393 62.300 0.008 0.000 0.975 292 V CB 0.554 32.361 31.823 -0.027 0.000 1.067 292 V HN 0.344 nan 8.190 nan 0.000 0.485 293 I N 4.974 125.571 120.570 0.044 0.000 2.474 293 I HA 0.652 4.823 4.170 0.002 0.000 0.294 293 I C -0.279 175.887 176.117 0.083 0.000 1.005 293 I CA -0.443 60.904 61.300 0.080 0.000 1.113 293 I CB 2.028 40.051 38.000 0.038 0.000 1.289 293 I HN 0.442 nan 8.210 nan 0.000 0.436 294 E N 3.893 124.176 120.200 0.139 0.000 2.392 294 E HA 0.337 4.688 4.350 0.002 0.000 0.279 294 E C -1.550 175.170 176.600 0.201 0.000 0.964 294 E CA -0.578 55.933 56.400 0.185 0.000 0.777 294 E CB 2.333 32.222 29.700 0.314 0.000 1.249 294 E HN 0.490 nan 8.360 nan 0.000 0.449 295 C N 1.272 120.653 119.300 0.135 0.000 2.605 295 C HA 0.862 5.323 4.460 0.002 0.000 0.404 295 C C 0.498 175.503 174.990 0.026 0.000 1.284 295 C CA -0.061 59.011 59.018 0.089 0.000 2.199 295 C CB -0.139 27.625 27.740 0.040 0.000 2.647 295 C HN 0.720 nan 8.230 nan 0.000 0.604 296 A N 1.513 124.349 122.820 0.027 0.000 2.599 296 A HA 0.609 4.930 4.320 0.002 0.000 0.294 296 A C -1.237 176.393 177.584 0.077 0.000 1.055 296 A CA -0.464 51.540 52.037 -0.056 0.000 0.683 296 A CB 0.454 19.484 19.000 0.051 0.000 1.278 296 A HN 0.688 nan 8.150 nan 0.000 0.412 297 F N 2.581 122.460 119.950 -0.118 0.000 2.438 297 F HA 0.522 5.051 4.527 0.003 0.000 0.360 297 F C 0.323 176.158 175.800 0.059 0.000 1.118 297 F CA 0.207 58.182 58.000 -0.042 0.000 1.164 297 F CB 0.867 39.805 39.000 -0.104 0.000 1.131 297 F HN 0.809 nan 8.300 nan 0.000 0.527 298 V N 2.114 121.919 119.914 -0.181 0.000 3.160 298 V HA 0.600 4.721 4.120 0.002 0.000 0.310 298 V C -0.276 175.867 176.094 0.081 0.000 1.181 298 V CA -1.035 61.256 62.300 -0.015 0.000 1.047 298 V CB 1.193 33.051 31.823 0.059 0.000 1.068 298 V HN 0.667 nan 8.190 nan 0.000 0.441 299 S N 1.772 117.618 115.700 0.243 0.000 2.515 299 S HA 0.560 5.031 4.470 0.002 0.000 0.285 299 S C 0.053 174.642 174.600 -0.018 0.000 1.265 299 S CA 0.527 58.804 58.200 0.128 0.000 1.079 299 S CB -0.754 62.584 63.200 0.229 0.000 0.877 299 S HN 2.326 nan 8.310 nan 0.000 0.493 300 S N 3.697 119.328 115.700 -0.115 0.000 2.570 300 S HA 0.500 4.972 4.470 0.002 0.000 0.270 300 S C -1.084 173.455 174.600 -0.102 0.000 1.149 300 S CA -0.887 57.273 58.200 -0.066 0.000 0.837 300 S CB 1.563 64.767 63.200 0.007 0.000 1.124 300 S HN 0.595 nan 8.310 nan 0.000 0.465 301 Q N 1.209 120.961 119.800 -0.081 0.000 2.211 301 Q HA 0.445 4.786 4.340 0.002 0.000 0.301 301 Q C 0.686 176.630 176.000 -0.094 0.000 0.884 301 Q CA -0.098 55.650 55.803 -0.093 0.000 1.115 301 Q CB 0.678 29.372 28.738 -0.074 0.000 1.217 301 Q HN 0.573 nan 8.270 nan 0.000 0.451 302 V N -0.801 119.049 119.914 -0.107 0.000 2.725 302 V HA 0.015 4.136 4.120 0.002 0.000 0.247 302 V C 1.088 177.053 176.094 -0.215 0.000 1.058 302 V CA 1.839 64.069 62.300 -0.117 0.000 1.080 302 V CB 0.260 32.048 31.823 -0.059 0.000 0.713 302 V HN 0.577 nan 8.190 nan 0.000 0.465 303 T N -2.604 111.756 114.554 -0.324 0.000 2.676 303 T HA 0.273 4.625 4.350 0.002 0.000 0.269 303 T C 0.875 175.437 174.700 -0.230 0.000 0.952 303 T CA -0.014 61.870 62.100 -0.360 0.000 1.040 303 T CB 1.376 69.839 68.868 -0.675 0.000 1.352 303 T HN 0.241 nan 8.240 nan 0.000 0.554 304 E N 0.216 120.305 120.200 -0.184 0.000 2.427 304 E HA 0.057 4.408 4.350 0.002 0.000 0.196 304 E C 0.349 176.887 176.600 -0.103 0.000 1.028 304 E CA 0.166 56.496 56.400 -0.116 0.000 0.864 304 E CB -0.361 29.292 29.700 -0.078 0.000 0.813 304 E HN 0.602 nan 8.360 nan 0.000 0.514 305 L N 2.721 123.875 121.223 -0.115 0.000 2.371 305 L HA 0.165 4.506 4.340 0.002 0.000 0.272 305 L C -1.146 175.662 176.870 -0.104 0.000 1.124 305 L CA -1.801 53.018 54.840 -0.036 0.000 0.816 305 L CB 0.755 42.883 42.059 0.115 0.000 1.129 305 L HN -0.154 nan 8.230 nan 0.000 0.448 306 P HA -0.137 nan 4.420 nan 0.000 0.216 306 P C -0.055 176.810 177.300 -0.725 0.000 1.153 306 P CA 1.381 64.203 63.100 -0.462 0.000 0.848 306 P CB 0.183 31.554 31.700 -0.548 0.000 0.787 307 F N -0.969 118.958 119.950 -0.038 0.000 2.495 307 F HA 0.594 5.122 4.527 0.003 0.000 0.327 307 F C 0.096 175.771 175.800 -0.208 0.000 1.103 307 F CA -0.919 56.910 58.000 -0.284 0.000 0.949 307 F CB 1.339 40.055 39.000 -0.472 0.000 1.142 307 F HN -0.225 nan 8.300 nan 0.000 0.457 308 F N 0.983 120.690 119.950 -0.405 0.000 2.678 308 F HA 0.706 5.234 4.527 0.003 0.000 0.308 308 F C -1.176 174.603 175.800 -0.036 0.000 1.118 308 F CA -1.142 56.798 58.000 -0.101 0.000 0.959 308 F CB 1.366 40.371 39.000 0.007 0.000 1.305 308 F HN 0.571 nan 8.300 nan 0.000 0.443 309 A N 2.649 125.424 122.820 -0.075 0.000 2.290 309 A HA 0.830 5.152 4.320 0.002 0.000 0.310 309 A C -0.818 176.827 177.584 0.103 0.000 1.202 309 A CA 0.421 52.503 52.037 0.074 0.000 0.837 309 A CB 0.491 19.539 19.000 0.081 0.000 1.139 309 A HN 1.246 nan 8.150 nan 0.000 0.509 310 S N 1.591 117.385 115.700 0.156 0.000 2.611 310 S HA 0.522 4.994 4.470 0.002 0.000 0.268 310 S C -0.975 173.731 174.600 0.177 0.000 1.156 310 S CA -1.129 57.185 58.200 0.190 0.000 0.817 310 S CB 0.487 63.843 63.200 0.261 0.000 1.122 310 S HN 0.647 nan 8.310 nan 0.000 0.466 311 K N 0.744 121.257 120.400 0.189 0.000 2.489 311 K HA 0.433 4.754 4.320 0.002 0.000 0.278 311 K C -0.064 176.743 176.600 0.345 0.000 1.000 311 K CA 0.086 56.499 56.287 0.210 0.000 1.012 311 K CB 0.413 32.986 32.500 0.123 0.000 0.903 311 K HN 0.696 nan 8.250 nan 0.000 0.485 312 V N 0.059 120.158 119.914 0.308 0.000 2.962 312 V HA 0.567 4.688 4.120 0.002 0.000 0.313 312 V C -0.860 175.402 176.094 0.281 0.000 1.099 312 V CA -1.261 61.197 62.300 0.263 0.000 0.971 312 V CB 1.916 33.830 31.823 0.152 0.000 1.028 312 V HN 0.758 nan 8.190 nan 0.000 0.430 313 R N 2.300 122.926 120.500 0.210 0.000 2.294 313 R HA 0.755 5.097 4.340 0.002 0.000 0.319 313 R C -1.254 175.077 176.300 0.051 0.000 0.984 313 R CA -0.594 55.616 56.100 0.184 0.000 0.861 313 R CB 1.240 31.655 30.300 0.192 0.000 1.104 313 R HN 0.891 nan 8.270 nan 0.000 0.451 314 L N 3.897 125.132 121.223 0.020 0.000 2.295 314 L HA 0.669 5.011 4.340 0.002 0.000 0.285 314 L C 0.611 177.449 176.870 -0.053 0.000 1.035 314 L CA -0.508 54.306 54.840 -0.044 0.000 0.806 314 L CB 1.952 43.949 42.059 -0.104 0.000 1.214 314 L HN 0.876 nan 8.230 nan 0.000 0.426 315 G N 1.404 110.163 108.800 -0.068 0.000 3.021 315 G HA2 0.369 4.330 3.960 0.002 0.000 0.290 315 G HA3 0.369 4.330 3.960 0.002 0.000 0.290 315 G C 0.240 175.090 174.900 -0.083 0.000 1.291 315 G CA -0.654 44.409 45.100 -0.061 0.000 0.834 315 G HN 0.557 nan 8.290 nan 0.000 0.564 316 R N -0.232 120.232 120.500 -0.060 0.000 2.200 316 R HA -0.027 4.315 4.340 0.002 0.000 0.234 316 R C 0.790 177.048 176.300 -0.070 0.000 1.127 316 R CA 1.196 57.261 56.100 -0.058 0.000 0.989 316 R CB 0.084 30.369 30.300 -0.025 0.000 0.869 316 R HN 0.275 nan 8.270 nan 0.000 0.459 317 N N -0.500 118.158 118.700 -0.070 0.000 2.235 317 N HA 0.137 4.878 4.740 0.002 0.000 0.231 317 N C 0.383 175.841 175.510 -0.087 0.000 1.177 317 N CA 0.756 53.761 53.050 -0.075 0.000 0.874 317 N CB 1.724 40.173 38.487 -0.062 0.000 1.097 317 N HN 0.318 nan 8.380 nan 0.000 0.518 318 G N 1.301 110.043 108.800 -0.097 0.000 2.516 318 G HA2 -0.216 3.746 3.960 0.002 0.000 0.220 318 G HA3 -0.216 3.746 3.960 0.002 0.000 0.220 318 G C -0.520 174.337 174.900 -0.071 0.000 1.165 318 G CA -0.771 44.274 45.100 -0.093 0.000 1.013 318 G HN 0.140 nan 8.290 nan 0.000 0.590 319 I N 2.081 122.621 120.570 -0.051 0.000 2.664 319 I HA 0.103 4.275 4.170 0.002 0.000 0.284 319 I C 1.273 177.356 176.117 -0.057 0.000 1.154 319 I CA 0.187 61.464 61.300 -0.038 0.000 1.402 319 I CB 0.774 38.761 38.000 -0.022 0.000 1.395 319 I HN 0.448 nan 8.210 nan 0.000 0.545 320 E N 4.992 125.157 120.200 -0.059 0.000 2.400 320 E HA 0.106 4.458 4.350 0.002 0.000 0.195 320 E C 0.156 176.688 176.600 -0.114 0.000 1.012 320 E CA 0.449 56.807 56.400 -0.070 0.000 0.875 320 E CB 0.492 30.163 29.700 -0.050 0.000 0.859 320 E HN 0.674 nan 8.360 nan 0.000 0.498 321 E N -0.306 119.800 120.200 -0.158 0.000 2.537 321 E HA 0.163 4.515 4.350 0.002 0.000 0.301 321 E C -1.668 174.721 176.600 -0.352 0.000 0.990 321 E CA -0.196 56.025 56.400 -0.298 0.000 0.828 321 E CB 1.655 31.071 29.700 -0.474 0.000 1.243 321 E HN -0.231 nan 8.360 nan 0.000 0.414 322 V N 4.785 124.535 119.914 -0.274 0.000 2.350 322 V HA 0.342 4.464 4.120 0.002 0.000 0.276 322 V C -0.651 175.337 176.094 -0.176 0.000 1.028 322 V CA -0.452 61.764 62.300 -0.140 0.000 0.860 322 V CB 0.310 32.109 31.823 -0.041 0.000 0.990 322 V HN 0.513 nan 8.190 nan 0.000 0.453 323 Y N 2.523 122.850 120.300 0.045 0.000 2.304 323 Y HA 0.393 4.944 4.550 0.000 0.000 0.327 323 Y C 1.288 177.219 175.900 0.052 0.000 1.209 323 Y CA -0.057 58.068 58.100 0.042 0.000 1.299 323 Y CB 1.099 39.586 38.460 0.045 0.000 1.249 323 Y HN 0.751 nan 8.280 nan 0.000 0.519 324 S N 1.597 117.417 115.700 0.199 0.000 2.634 324 S HA 0.176 4.647 4.470 0.002 0.000 0.261 324 S C 0.941 175.629 174.600 0.147 0.000 1.271 324 S CA -0.684 57.591 58.200 0.124 0.000 0.985 324 S CB 0.348 63.595 63.200 0.077 0.000 0.968 324 S HN 0.717 nan 8.310 nan 0.000 0.568 325 L N 1.073 122.368 121.223 0.120 0.000 2.353 325 L HA 0.163 4.504 4.340 0.002 0.000 0.220 325 L C 1.652 178.582 176.870 0.101 0.000 1.133 325 L CA 0.687 55.605 54.840 0.132 0.000 0.798 325 L CB -2.090 40.049 42.059 0.133 0.000 0.922 325 L HN 1.148 nan 8.230 nan 0.000 0.445 326 G N 0.333 109.183 108.800 0.083 0.000 2.828 326 G HA2 -0.204 3.757 3.960 0.002 0.000 0.463 326 G HA3 -0.204 3.757 3.960 0.002 0.000 0.463 326 G C -2.483 172.452 174.900 0.059 0.000 1.394 326 G CA -0.647 44.492 45.100 0.064 0.000 0.862 326 G HN 0.138 nan 8.290 nan 0.000 0.540 327 P HA 0.359 nan 4.420 nan 0.000 0.267 327 P C 0.078 177.415 177.300 0.062 0.000 1.205 327 P CA 0.218 63.348 63.100 0.050 0.000 0.765 327 P CB 0.504 32.230 31.700 0.044 0.000 0.828 328 L N 2.908 124.168 121.223 0.063 0.000 2.322 328 L HA 0.434 4.775 4.340 0.002 0.000 0.269 328 L C 0.995 177.910 176.870 0.076 0.000 1.012 328 L CA -1.098 53.787 54.840 0.075 0.000 0.815 328 L CB 1.372 43.475 42.059 0.074 0.000 1.295 328 L HN 0.403 nan 8.230 nan 0.000 0.438 329 N N -0.852 117.906 118.700 0.096 0.000 2.491 329 N HA 0.100 4.841 4.740 0.002 0.000 0.279 329 N C 0.420 175.992 175.510 0.103 0.000 1.236 329 N CA -0.745 52.364 53.050 0.098 0.000 0.982 329 N CB 0.565 39.119 38.487 0.112 0.000 1.194 329 N HN 0.653 nan 8.380 nan 0.000 0.582 330 E N -0.970 119.291 120.200 0.102 0.000 2.058 330 E HA -0.294 4.058 4.350 0.002 0.000 0.194 330 E C 1.268 177.933 176.600 0.109 0.000 0.997 330 E CA 1.110 57.565 56.400 0.091 0.000 0.801 330 E CB -0.253 29.498 29.700 0.084 0.000 0.746 330 E HN 0.627 nan 8.360 nan 0.000 0.450 331 Y N 1.519 121.837 120.300 0.030 0.000 2.165 331 Y HA -0.232 4.319 4.550 0.002 0.000 0.286 331 Y C 1.911 177.828 175.900 0.028 0.000 1.155 331 Y CA 2.296 60.412 58.100 0.027 0.000 1.164 331 Y CB -0.023 38.453 38.460 0.026 0.000 0.978 331 Y HN 0.101 nan 8.280 nan 0.000 0.513 332 E N -0.483 119.805 120.200 0.147 0.000 2.106 332 E HA -0.168 4.183 4.350 0.002 0.000 0.192 332 E C 2.308 178.916 176.600 0.013 0.000 0.984 332 E CA 0.880 57.321 56.400 0.069 0.000 0.806 332 E CB -0.135 29.645 29.700 0.133 0.000 0.750 332 E HN 0.432 nan 8.360 nan 0.000 0.458 333 R N 0.335 120.852 120.500 0.027 0.000 2.096 333 R HA -0.100 4.241 4.340 0.002 0.000 0.235 333 R C 2.277 178.566 176.300 -0.017 0.000 1.127 333 R CA 1.010 57.119 56.100 0.016 0.000 0.968 333 R CB -0.203 30.111 30.300 0.023 0.000 0.861 333 R HN 0.209 nan 8.270 nan 0.000 0.440 334 I N -0.442 120.093 120.570 -0.059 0.000 2.202 334 I HA -0.154 4.018 4.170 0.002 0.000 0.242 334 I C 2.554 178.599 176.117 -0.121 0.000 1.091 334 I CA 1.373 62.619 61.300 -0.090 0.000 1.368 334 I CB -0.624 37.299 38.000 -0.128 0.000 1.058 334 I HN 0.279 nan 8.210 nan 0.000 0.410 335 G N 1.196 109.873 108.800 -0.205 0.000 2.469 335 G HA2 -0.301 3.661 3.960 0.002 0.000 0.219 335 G HA3 -0.301 3.661 3.960 0.002 0.000 0.219 335 G C 1.654 176.523 174.900 -0.052 0.000 1.150 335 G CA 0.921 45.910 45.100 -0.184 0.000 0.763 335 G HN 0.282 nan 8.290 nan 0.000 0.561 336 L N 0.544 121.768 121.223 0.001 0.000 2.083 336 L HA 0.032 4.373 4.340 0.002 0.000 0.209 336 L C 2.454 179.369 176.870 0.075 0.000 1.083 336 L CA 2.402 57.292 54.840 0.084 0.000 0.752 336 L CB -0.563 41.554 42.059 0.097 0.000 0.899 336 L HN 0.403 nan 8.230 nan 0.000 0.433 337 E N -0.672 119.542 120.200 0.023 0.000 2.072 337 E HA -0.212 4.139 4.350 0.002 0.000 0.191 337 E C 2.106 178.717 176.600 0.017 0.000 0.985 337 E CA 0.948 57.359 56.400 0.018 0.000 0.801 337 E CB 0.055 29.753 29.700 -0.004 0.000 0.750 337 E HN 0.499 nan 8.360 nan 0.000 0.452 338 K N 0.171 120.567 120.400 -0.007 0.000 2.032 338 K HA -0.168 4.153 4.320 0.002 0.000 0.209 338 K C 2.183 178.792 176.600 0.014 0.000 1.048 338 K CA 1.088 57.369 56.287 -0.010 0.000 0.927 338 K CB -0.215 32.262 32.500 -0.039 0.000 0.712 338 K HN 0.085 nan 8.250 nan 0.000 0.441 339 A N 2.009 124.848 122.820 0.032 0.000 1.865 339 A HA -0.227 4.094 4.320 0.002 0.000 0.217 339 A C 2.016 179.669 177.584 0.116 0.000 1.191 339 A CA 1.792 53.865 52.037 0.060 0.000 0.623 339 A CB -0.424 18.622 19.000 0.076 0.000 0.826 339 A HN 0.238 nan 8.150 nan 0.000 0.444 340 K N -0.263 120.233 120.400 0.160 0.000 2.103 340 K HA -0.163 4.158 4.320 0.002 0.000 0.207 340 K C 2.108 178.772 176.600 0.108 0.000 1.048 340 K CA 1.725 58.119 56.287 0.178 0.000 0.930 340 K CB -0.168 32.409 32.500 0.128 0.000 0.716 340 K HN 0.440 nan 8.250 nan 0.000 0.444 341 K N 0.609 121.048 120.400 0.065 0.000 2.097 341 K HA -0.175 4.146 4.320 0.002 0.000 0.205 341 K C 2.124 178.746 176.600 0.037 0.000 1.050 341 K CA 1.174 57.485 56.287 0.041 0.000 0.938 341 K CB 0.027 32.539 32.500 0.020 0.000 0.718 341 K HN 0.238 nan 8.250 nan 0.000 0.442 342 E N 0.829 121.049 120.200 0.033 0.000 2.158 342 E HA -0.133 4.218 4.350 0.002 0.000 0.191 342 E C 1.983 178.602 176.600 0.033 0.000 0.982 342 E CA 0.272 56.682 56.400 0.016 0.000 0.823 342 E CB 0.173 29.869 29.700 -0.006 0.000 0.766 342 E HN 0.073 nan 8.360 nan 0.000 0.468 343 L N 0.888 122.155 121.223 0.073 0.000 2.093 343 L HA -0.007 4.334 4.340 0.002 0.000 0.208 343 L C 2.224 179.179 176.870 0.143 0.000 1.085 343 L CA 2.000 56.910 54.840 0.118 0.000 0.755 343 L CB -0.643 41.534 42.059 0.196 0.000 0.904 343 L HN 0.107 nan 8.230 nan 0.000 0.435 344 A N -0.367 122.529 122.820 0.127 0.000 1.908 344 A HA -0.108 4.214 4.320 0.002 0.000 0.218 344 A C 2.331 179.963 177.584 0.081 0.000 1.181 344 A CA 1.675 53.780 52.037 0.113 0.000 0.627 344 A CB -1.587 17.461 19.000 0.079 0.000 0.818 344 A HN 0.534 nan 8.150 nan 0.000 0.445 345 G N -1.039 107.789 108.800 0.046 0.000 2.404 345 G HA2 -0.109 3.852 3.960 0.002 0.000 0.215 345 G HA3 -0.109 3.852 3.960 0.002 0.000 0.215 345 G C 1.820 176.720 174.900 0.000 0.000 1.174 345 G CA 1.225 46.333 45.100 0.013 0.000 0.780 345 G HN 0.487 nan 8.290 nan 0.000 0.537 346 S N 0.387 116.090 115.700 0.006 0.000 2.382 346 S HA 0.001 4.472 4.470 0.002 0.000 0.228 346 S C 2.247 176.881 174.600 0.057 0.000 1.027 346 S CA 0.634 58.826 58.200 -0.014 0.000 0.991 346 S CB -0.179 63.010 63.200 -0.018 0.000 0.823 346 S HN 0.363 nan 8.310 nan 0.000 0.469 347 I N 1.158 121.812 120.570 0.139 0.000 2.315 347 I HA -0.151 4.021 4.170 0.002 0.000 0.248 347 I C 2.650 178.869 176.117 0.169 0.000 1.117 347 I CA 1.226 62.661 61.300 0.226 0.000 1.404 347 I CB -0.281 37.918 38.000 0.332 0.000 1.071 347 I HN 0.266 nan 8.210 nan 0.000 0.419 348 E N 1.732 121.997 120.200 0.109 0.000 2.107 348 E HA -0.233 4.119 4.350 0.002 0.000 0.191 348 E C 2.103 178.742 176.600 0.066 0.000 0.982 348 E CA 1.359 57.809 56.400 0.083 0.000 0.809 348 E CB -0.165 29.566 29.700 0.051 0.000 0.756 348 E HN 0.213 nan 8.360 nan 0.000 0.459 349 K N -0.433 119.970 120.400 0.005 0.000 2.103 349 K HA -0.109 4.212 4.320 0.002 0.000 0.207 349 K C 1.967 178.635 176.600 0.113 0.000 1.048 349 K CA 1.405 57.652 56.287 -0.066 0.000 0.930 349 K CB -0.479 31.814 32.500 -0.345 0.000 0.716 349 K HN 0.254 nan 8.250 nan 0.000 0.444 350 G N 0.650 109.545 108.800 0.158 0.000 2.434 350 G HA2 -0.190 3.771 3.960 0.002 0.000 0.214 350 G HA3 -0.190 3.771 3.960 0.002 0.000 0.214 350 G C 1.509 176.559 174.900 0.250 0.000 1.202 350 G CA 0.781 46.037 45.100 0.259 0.000 0.788 350 G HN 0.168 nan 8.290 nan 0.000 0.539 351 V N 2.002 122.024 119.914 0.181 0.000 2.252 351 V HA -0.250 3.871 4.120 0.002 0.000 0.249 351 V C 3.335 179.515 176.094 0.143 0.000 1.056 351 V CA 2.662 65.052 62.300 0.150 0.000 1.022 351 V CB -0.855 31.046 31.823 0.129 0.000 0.641 351 V HN 0.633 nan 8.190 nan 0.000 0.445 352 S N -0.074 115.709 115.700 0.137 0.000 2.400 352 S HA -0.282 4.189 4.470 0.002 0.000 0.232 352 S C 1.954 176.636 174.600 0.136 0.000 1.025 352 S CA 1.808 60.072 58.200 0.107 0.000 0.993 352 S CB -0.911 62.339 63.200 0.083 0.000 0.808 352 S HN 0.537 nan 8.310 nan 0.000 0.478 353 F N 2.085 122.093 119.950 0.096 0.000 2.120 353 F HA -0.090 4.438 4.527 0.002 0.000 0.300 353 F C 1.900 177.730 175.800 0.051 0.000 1.095 353 F CA 1.504 59.573 58.000 0.116 0.000 1.249 353 F CB -0.231 38.889 39.000 0.200 0.000 0.995 353 F HN 0.185 nan 8.300 nan 0.000 0.480 354 I N 0.276 120.901 120.570 0.092 0.000 2.339 354 I HA -0.063 4.108 4.170 0.002 0.000 0.245 354 I C 1.485 177.567 176.117 -0.057 0.000 1.096 354 I CA 0.943 62.231 61.300 -0.019 0.000 1.408 354 I CB -1.188 36.856 38.000 0.075 0.000 1.092 354 I HN 0.016 nan 8.210 nan 0.000 0.423 355 R N 1.371 121.865 120.500 -0.010 0.000 4.739 355 R HA 0.176 4.517 4.340 0.002 0.000 0.203 355 R C -0.332 175.946 176.300 -0.037 0.000 2.125 355 R CA 0.118 56.208 56.100 -0.017 0.000 1.743 355 R CB -0.244 30.060 30.300 0.006 0.000 1.271 355 R HN 0.226 nan 8.270 nan 0.000 0.746 356 S N 0.000 115.653 115.700 -0.078 0.000 2.498 356 S HA 0.000 4.471 4.470 0.002 0.000 0.327 356 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 356 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 356 S HN 0.000 nan 8.310 nan 0.000 0.517