REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cg8_1_A DATA FIRST_RESID 45 DATA SEQUENCE GGEVRHLKMY AEKLADGQMG YGFEKGKASV PGPLIEVNEG DTLHIEFTNT DATA SEQUENCE MDVRASLHVH GLDYEISSDG TAMNKSDVEP GGTRTYTWRT HKPGRRDDGT DATA SEQUENCE WRPGSAGYWH YHDHVVGTEH GTGGIRNGLY GPVIVRRKGD VLPDATHTIV DATA SEQUENCE FNDMTINNRK PHTGPDFEAT VGDRVEIVMI THGEYYHTFH MHGHRWADNR DATA SEQUENCE TGILTGPDDP SRVIDNKITG PADSFGFQII AGEGVGAGAW MYHCHVQSHS DATA SEQUENCE DMGMVGLFLV KKPDGTIPGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 45 G HA2 0.000 nan 3.960 nan 0.000 0.244 45 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 45 G C 0.000 174.896 174.900 -0.007 0.000 0.946 45 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 46 G N 0.374 109.169 108.800 -0.008 0.000 2.845 46 G HA2 0.539 4.499 3.960 -0.000 0.000 0.282 46 G HA3 0.539 4.499 3.960 -0.000 0.000 0.282 46 G C -0.800 174.091 174.900 -0.015 0.000 1.546 46 G CA -0.460 44.632 45.100 -0.014 0.000 1.089 46 G HN 0.246 nan 8.290 nan 0.000 0.558 47 E N 1.061 121.249 120.200 -0.020 0.000 2.319 47 E HA 0.513 4.863 4.350 -0.000 0.000 0.268 47 E C -0.236 176.341 176.600 -0.038 0.000 1.050 47 E CA -0.335 56.054 56.400 -0.018 0.000 0.878 47 E CB 1.700 31.390 29.700 -0.016 0.000 1.066 47 E HN 0.182 nan 8.360 nan 0.000 0.406 48 V N 5.383 125.283 119.914 -0.024 0.000 2.318 48 V HA 0.367 4.487 4.120 -0.000 0.000 0.271 48 V C -0.021 176.031 176.094 -0.070 0.000 1.030 48 V CA -0.477 61.787 62.300 -0.060 0.000 0.844 48 V CB 0.588 32.426 31.823 0.025 0.000 1.015 48 V HN 0.543 nan 8.190 nan 0.000 0.460 49 R N 3.932 124.331 120.500 -0.167 0.000 2.540 49 R HA 0.624 4.964 4.340 -0.000 0.000 0.287 49 R C -0.751 175.381 176.300 -0.281 0.000 0.980 49 R CA -0.765 55.255 56.100 -0.133 0.000 0.966 49 R CB 1.601 31.828 30.300 -0.122 0.000 1.106 49 R HN 0.658 nan 8.270 nan 0.000 0.480 50 H N 1.580 120.618 119.070 -0.054 0.000 2.569 50 H HA 0.543 5.099 4.556 -0.000 0.000 0.357 50 H C -0.750 174.508 175.328 -0.118 0.000 1.153 50 H CA -0.759 55.259 56.048 -0.051 0.000 1.193 50 H CB 2.499 32.245 29.762 -0.028 0.000 1.602 50 H HN 0.290 nan 8.280 nan 0.000 0.523 51 L N 1.816 123.016 121.223 -0.039 0.000 2.591 51 L HA 0.329 4.669 4.340 -0.000 0.000 0.257 51 L C -1.445 175.358 176.870 -0.111 0.000 0.935 51 L CA -0.628 54.119 54.840 -0.155 0.000 0.873 51 L CB 2.472 44.370 42.059 -0.269 0.000 1.397 51 L HN 0.503 nan 8.230 nan 0.000 0.414 52 K N 3.568 123.917 120.400 -0.085 0.000 2.203 52 K HA 0.742 5.062 4.320 -0.000 0.000 0.251 52 K C -1.199 175.399 176.600 -0.004 0.000 0.944 52 K CA -0.696 55.543 56.287 -0.080 0.000 0.829 52 K CB 2.500 34.979 32.500 -0.036 0.000 1.125 52 K HN 0.498 nan 8.250 nan 0.000 0.430 53 M N 1.864 121.381 119.600 -0.138 0.000 2.550 53 M HA 0.421 4.901 4.480 -0.000 0.000 0.292 53 M C -2.014 174.162 176.300 -0.207 0.000 1.221 53 M CA -0.445 54.887 55.300 0.054 0.000 0.873 53 M CB 1.763 34.448 32.600 0.143 0.000 1.727 53 M HN 0.546 nan 8.290 nan 0.000 0.459 54 Y N 1.304 121.780 120.300 0.293 0.000 2.442 54 Y HA 0.795 5.345 4.550 -0.000 0.000 0.344 54 Y C -0.308 175.788 175.900 0.326 0.000 0.976 54 Y CA -1.102 57.097 58.100 0.165 0.000 1.040 54 Y CB 2.034 40.539 38.460 0.074 0.000 1.228 54 Y HN 0.752 nan 8.280 nan 0.000 0.451 55 A N 2.618 125.668 122.820 0.383 0.000 2.301 55 A HA 0.789 5.109 4.320 -0.000 0.000 0.312 55 A C -0.681 176.975 177.584 0.119 0.000 1.182 55 A CA -0.479 51.712 52.037 0.257 0.000 0.826 55 A CB 0.607 19.792 19.000 0.307 0.000 1.134 55 A HN 0.832 nan 8.150 nan 0.000 0.501 56 E N 1.143 121.373 120.200 0.049 0.000 2.356 56 E HA 0.288 4.638 4.350 -0.000 0.000 0.275 56 E C -1.164 175.432 176.600 -0.007 0.000 0.904 56 E CA -0.882 55.533 56.400 0.026 0.000 0.757 56 E CB 2.253 31.971 29.700 0.029 0.000 1.232 56 E HN 0.612 nan 8.360 nan 0.000 0.442 57 K N 1.978 122.375 120.400 -0.005 0.000 2.270 57 K HA 0.387 4.707 4.320 -0.000 0.000 0.276 57 K C -0.397 176.195 176.600 -0.013 0.000 1.023 57 K CA 0.001 56.281 56.287 -0.012 0.000 0.955 57 K CB 0.655 33.152 32.500 -0.005 0.000 0.975 57 K HN 0.307 nan 8.250 nan 0.000 0.471 58 L N 1.175 122.388 121.223 -0.017 0.000 2.235 58 L HA 0.508 4.848 4.340 -0.000 0.000 0.260 58 L C 0.078 176.942 176.870 -0.010 0.000 1.025 58 L CA -1.315 53.516 54.840 -0.015 0.000 0.836 58 L CB 1.425 43.471 42.059 -0.021 0.000 1.395 58 L HN 0.655 nan 8.230 nan 0.000 0.443 59 A N -0.171 122.644 122.820 -0.008 0.000 2.555 59 A HA 0.083 4.403 4.320 -0.000 0.000 0.233 59 A C 0.213 177.795 177.584 -0.003 0.000 1.060 59 A CA 0.463 52.497 52.037 -0.004 0.000 0.759 59 A CB -0.255 18.744 19.000 -0.003 0.000 0.995 59 A HN 0.921 nan 8.150 nan 0.000 0.506 60 D N 0.020 120.419 120.400 -0.000 0.000 2.945 60 D HA -0.203 4.437 4.640 -0.000 0.000 0.225 60 D C 0.917 177.219 176.300 0.003 0.000 1.158 60 D CA 2.365 56.366 54.000 0.002 0.000 0.805 60 D CB -1.624 39.178 40.800 0.004 0.000 1.098 60 D HN 2.081 nan 8.370 nan 0.000 0.426 61 G N -0.664 108.136 108.800 0.001 0.000 2.148 61 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 61 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 61 G C 0.259 175.157 174.900 -0.003 0.000 0.981 61 G CA 0.585 45.685 45.100 0.001 0.000 0.670 61 G HN 0.445 nan 8.290 nan 0.000 0.528 62 Q N -0.573 119.221 119.800 -0.009 0.000 2.256 62 Q HA 0.745 5.085 4.340 -0.000 0.000 0.232 62 Q C 0.509 176.487 176.000 -0.036 0.000 0.965 62 Q CA 0.102 55.892 55.803 -0.021 0.000 0.908 62 Q CB 1.050 29.773 28.738 -0.025 0.000 1.209 62 Q HN 0.527 nan 8.270 nan 0.000 0.489 63 M N -0.035 119.527 119.600 -0.063 0.000 2.501 63 M HA 0.694 5.174 4.480 -0.000 0.000 0.293 63 M C -0.354 175.855 176.300 -0.153 0.000 1.192 63 M CA -0.661 54.585 55.300 -0.090 0.000 0.886 63 M CB 2.881 35.427 32.600 -0.089 0.000 1.710 63 M HN 0.758 nan 8.290 nan 0.000 0.457 64 G N 0.789 109.494 108.800 -0.159 0.000 2.692 64 G HA2 0.707 4.667 3.960 -0.000 0.000 0.291 64 G HA3 0.707 4.667 3.960 -0.000 0.000 0.291 64 G C -2.358 172.473 174.900 -0.114 0.000 1.423 64 G CA -0.410 44.584 45.100 -0.177 0.000 0.843 64 G HN 0.496 nan 8.290 nan 0.000 0.486 65 Y N -0.532 119.810 120.300 0.071 0.000 2.376 65 Y HA 0.724 5.274 4.550 -0.000 0.000 0.325 65 Y C 0.919 176.858 175.900 0.064 0.000 1.199 65 Y CA 0.097 58.278 58.100 0.135 0.000 1.206 65 Y CB 2.428 41.012 38.460 0.207 0.000 1.229 65 Y HN 0.804 nan 8.280 nan 0.000 0.480 66 G N 0.264 109.237 108.800 0.290 0.000 2.704 66 G HA2 0.389 4.349 3.960 -0.000 0.000 0.293 66 G HA3 0.389 4.349 3.960 -0.000 0.000 0.293 66 G C -0.931 174.117 174.900 0.246 0.000 1.421 66 G CA -0.656 44.522 45.100 0.129 0.000 0.870 66 G HN 0.362 nan 8.290 nan 0.000 0.492 67 F N 0.055 120.131 119.950 0.210 0.000 2.558 67 F HA 0.246 4.773 4.527 0.000 0.000 0.298 67 F C 1.366 177.339 175.800 0.288 0.000 1.119 67 F CA 0.374 58.491 58.000 0.194 0.000 1.451 67 F CB 0.175 39.244 39.000 0.114 0.000 1.091 67 F HN 0.322 nan 8.300 nan 0.000 0.563 68 E N -0.479 119.954 120.200 0.390 0.000 2.293 68 E HA 0.232 4.582 4.350 -0.000 0.000 0.270 68 E C -0.648 175.896 176.600 -0.093 0.000 0.879 68 E CA -0.981 55.523 56.400 0.173 0.000 0.756 68 E CB 2.338 32.107 29.700 0.115 0.000 1.208 68 E HN -0.136 nan 8.360 nan 0.000 0.428 69 K N 0.361 120.433 120.400 -0.546 0.000 2.401 69 K HA 0.174 4.494 4.320 -0.000 0.000 0.278 69 K C 0.816 177.274 176.600 -0.237 0.000 1.018 69 K CA 1.321 57.242 56.287 -0.609 0.000 0.981 69 K CB 0.294 32.312 32.500 -0.804 0.000 0.933 69 K HN 0.766 nan 8.250 nan 0.000 0.477 70 G N 3.239 111.950 108.800 -0.147 0.000 2.179 70 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 70 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 70 G C 0.271 175.151 174.900 -0.032 0.000 0.977 70 G CA 0.559 45.616 45.100 -0.072 0.000 0.641 70 G HN 0.634 nan 8.290 nan 0.000 0.533 71 K N 0.337 120.728 120.400 -0.015 0.000 2.972 71 K HA 0.637 4.957 4.320 -0.000 0.000 0.209 71 K C 0.761 177.381 176.600 0.033 0.000 1.128 71 K CA 0.290 56.587 56.287 0.016 0.000 1.024 71 K CB 0.978 33.497 32.500 0.032 0.000 0.754 71 K HN 0.578 nan 8.250 nan 0.000 0.454 72 A N 1.024 123.865 122.820 0.034 0.000 2.386 72 A HA 0.535 4.855 4.320 -0.000 0.000 0.248 72 A C 0.183 177.778 177.584 0.018 0.000 1.082 72 A CA -0.117 51.950 52.037 0.049 0.000 0.789 72 A CB 0.384 19.416 19.000 0.053 0.000 1.025 72 A HN 0.309 nan 8.150 nan 0.000 0.490 73 S N -0.621 115.086 115.700 0.013 0.000 2.588 73 S HA 0.683 5.153 4.470 -0.000 0.000 0.275 73 S C -1.133 173.439 174.600 -0.046 0.000 1.130 73 S CA -0.700 57.495 58.200 -0.009 0.000 0.855 73 S CB 1.451 64.651 63.200 0.001 0.000 1.116 73 S HN 0.956 nan 8.310 nan 0.000 0.472 74 V N 2.673 122.545 119.914 -0.069 0.000 2.407 74 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 74 V C -2.219 173.850 176.094 -0.041 0.000 1.018 74 V CA -1.609 60.601 62.300 -0.151 0.000 0.842 74 V CB 1.118 32.834 31.823 -0.178 0.000 0.996 74 V HN 0.882 nan 8.190 nan 0.000 0.426 75 P HA 0.222 nan 4.420 nan 0.000 0.272 75 P C 0.416 177.692 177.300 -0.039 0.000 1.240 75 P CA 0.068 63.123 63.100 -0.075 0.000 0.791 75 P CB 0.613 32.398 31.700 0.142 0.000 0.978 76 G N 0.967 109.760 108.800 -0.012 0.000 2.667 76 G HA2 0.317 4.276 3.960 -0.000 0.000 0.250 76 G HA3 0.317 4.276 3.960 -0.000 0.000 0.250 76 G C -2.312 172.634 174.900 0.077 0.000 1.212 76 G CA -0.875 44.300 45.100 0.125 0.000 0.874 76 G HN 0.419 nan 8.290 nan 0.000 0.561 77 P HA 0.140 nan 4.420 nan 0.000 0.272 77 P C -0.268 177.062 177.300 0.050 0.000 1.223 77 P CA -0.588 62.415 63.100 -0.161 0.000 0.784 77 P CB 1.169 32.394 31.700 -0.793 0.000 0.923 78 L N 3.247 124.536 121.223 0.110 0.000 2.416 78 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 78 L C -0.295 176.770 176.870 0.326 0.000 1.161 78 L CA 0.130 55.089 54.840 0.198 0.000 0.845 78 L CB -0.428 41.703 42.059 0.120 0.000 1.119 78 L HN 0.219 nan 8.230 nan 0.000 0.464 79 I N 5.009 125.789 120.570 0.349 0.000 2.362 79 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 79 I C -0.428 175.814 176.117 0.208 0.000 0.994 79 I CA -0.419 61.077 61.300 0.325 0.000 1.158 79 I CB 1.572 39.781 38.000 0.349 0.000 1.315 79 I HN 0.653 nan 8.210 nan 0.000 0.451 80 E N 7.189 127.470 120.200 0.134 0.000 2.216 80 E HA 0.600 4.950 4.350 -0.000 0.000 0.260 80 E C -1.479 175.147 176.600 0.043 0.000 0.880 80 E CA -0.630 55.815 56.400 0.076 0.000 0.765 80 E CB 2.036 31.765 29.700 0.050 0.000 1.174 80 E HN 0.471 nan 8.360 nan 0.000 0.417 81 V N 1.325 121.260 119.914 0.035 0.000 3.155 81 V HA 0.659 4.779 4.120 -0.000 0.000 0.313 81 V C -0.726 175.365 176.094 -0.005 0.000 1.162 81 V CA -1.103 61.204 62.300 0.012 0.000 1.048 81 V CB 2.041 33.875 31.823 0.018 0.000 1.092 81 V HN 0.598 nan 8.190 nan 0.000 0.447 82 N N 0.651 119.343 118.700 -0.014 0.000 2.466 82 N HA 0.372 5.111 4.740 -0.000 0.000 0.294 82 N C -0.497 174.997 175.510 -0.026 0.000 1.129 82 N CA -0.505 52.533 53.050 -0.020 0.000 0.931 82 N CB 1.305 39.782 38.487 -0.018 0.000 1.193 82 N HN 0.827 nan 8.380 nan 0.000 0.500 83 E N 0.028 120.208 120.200 -0.034 0.000 2.465 83 E HA 0.165 4.515 4.350 -0.000 0.000 0.260 83 E C 0.754 177.332 176.600 -0.037 0.000 0.980 83 E CA 0.681 57.050 56.400 -0.052 0.000 0.927 83 E CB 0.225 29.885 29.700 -0.066 0.000 0.934 83 E HN 0.858 nan 8.360 nan 0.000 0.459 84 G N 3.449 112.229 108.800 -0.034 0.000 2.254 84 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.225 84 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.225 84 G C -0.015 174.871 174.900 -0.024 0.000 1.003 84 G CA -0.133 44.956 45.100 -0.017 0.000 0.622 84 G HN 0.560 nan 8.290 nan 0.000 0.507 85 D N 1.335 121.717 120.400 -0.030 0.000 2.382 85 D HA 0.543 5.183 4.640 -0.000 0.000 0.240 85 D C 0.522 176.786 176.300 -0.060 0.000 1.146 85 D CA 0.847 54.822 54.000 -0.043 0.000 0.897 85 D CB 0.973 41.749 40.800 -0.040 0.000 1.197 85 D HN 0.141 nan 8.370 nan 0.000 0.432 86 T N 1.140 115.629 114.554 -0.108 0.000 2.885 86 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 86 T C -0.319 174.212 174.700 -0.283 0.000 1.019 86 T CA -0.658 61.329 62.100 -0.188 0.000 1.010 86 T CB 1.052 69.772 68.868 -0.247 0.000 1.022 86 T HN 0.105 nan 8.240 nan 0.000 0.466 87 L N 3.167 124.182 121.223 -0.346 0.000 2.406 87 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 87 L C -0.930 175.602 176.870 -0.563 0.000 0.980 87 L CA -0.790 53.816 54.840 -0.390 0.000 0.831 87 L CB 1.245 43.168 42.059 -0.226 0.000 1.253 87 L HN 0.665 nan 8.230 nan 0.000 0.406 88 H N 6.098 124.941 119.070 -0.378 0.000 2.541 88 H HA 0.431 4.987 4.556 -0.000 0.000 0.316 88 H C -0.519 174.622 175.328 -0.312 0.000 1.043 88 H CA -0.338 55.506 56.048 -0.340 0.000 1.232 88 H CB 1.851 31.392 29.762 -0.367 0.000 1.406 88 H HN 0.433 nan 8.280 nan 0.000 0.469 89 I N 2.616 123.051 120.570 -0.225 0.000 2.355 89 I HA 0.087 4.257 4.170 -0.000 0.000 0.288 89 I C 0.575 176.644 176.117 -0.081 0.000 0.999 89 I CA -0.408 60.751 61.300 -0.236 0.000 1.163 89 I CB 1.599 39.318 38.000 -0.467 0.000 1.316 89 I HN 0.455 nan 8.210 nan 0.000 0.454 90 E N 7.225 127.390 120.200 -0.059 0.000 2.044 90 E HA 0.179 4.529 4.350 -0.000 0.000 0.282 90 E C -1.459 175.108 176.600 -0.055 0.000 1.031 90 E CA -0.530 55.838 56.400 -0.052 0.000 0.824 90 E CB 0.747 30.409 29.700 -0.063 0.000 1.076 90 E HN 0.416 nan 8.360 nan 0.000 0.395 91 F N 3.731 123.595 119.950 -0.142 0.000 2.436 91 F HA 0.401 4.928 4.527 -0.000 0.000 0.340 91 F C -0.874 174.856 175.800 -0.116 0.000 1.113 91 F CA -0.410 57.521 58.000 -0.115 0.000 1.022 91 F CB 1.732 40.798 39.000 0.110 0.000 1.128 91 F HN 0.133 nan 8.300 nan 0.000 0.466 92 T N 5.501 119.514 114.554 -0.901 0.000 2.792 92 T HA 0.203 4.553 4.350 -0.000 0.000 0.280 92 T C -0.889 173.304 174.700 -0.845 0.000 0.990 92 T CA -0.690 60.990 62.100 -0.701 0.000 0.960 92 T CB 0.779 69.478 68.868 -0.282 0.000 0.939 92 T HN 0.566 nan 8.240 nan 0.000 0.439 93 N N 2.141 120.460 118.700 -0.636 0.000 2.437 93 N HA 0.125 4.864 4.740 -0.000 0.000 0.243 93 N C 1.082 176.530 175.510 -0.104 0.000 1.041 93 N CA -0.401 52.459 53.050 -0.316 0.000 0.940 93 N CB 0.977 39.393 38.487 -0.118 0.000 1.133 93 N HN 0.671 nan 8.380 nan 0.000 0.506 94 T N 0.734 115.271 114.554 -0.029 0.000 3.144 94 T HA 0.238 4.588 4.350 -0.000 0.000 0.249 94 T C 0.925 175.630 174.700 0.008 0.000 1.089 94 T CA 0.001 62.105 62.100 0.006 0.000 0.989 94 T CB -0.182 68.705 68.868 0.031 0.000 0.992 94 T HN 0.349 nan 8.240 nan 0.000 0.540 95 M N 2.276 121.884 119.600 0.014 0.000 2.369 95 M HA 0.335 4.815 4.480 -0.000 0.000 0.291 95 M C 0.887 177.199 176.300 0.020 0.000 1.178 95 M CA -0.691 54.621 55.300 0.019 0.000 0.996 95 M CB 0.981 33.599 32.600 0.030 0.000 1.472 95 M HN 0.077 nan 8.290 nan 0.000 0.496 96 D N -0.260 120.151 120.400 0.019 0.000 2.340 96 D HA 0.117 4.757 4.640 -0.000 0.000 0.220 96 D C 0.018 176.334 176.300 0.026 0.000 1.039 96 D CA 0.110 54.121 54.000 0.019 0.000 0.866 96 D CB -0.522 40.287 40.800 0.014 0.000 0.913 96 D HN 0.283 nan 8.370 nan 0.000 0.523 97 V N -3.820 116.116 119.914 0.036 0.000 3.040 97 V HA 0.582 4.702 4.120 -0.000 0.000 0.312 97 V C -0.046 176.087 176.094 0.065 0.000 1.115 97 V CA -1.596 60.732 62.300 0.045 0.000 0.998 97 V CB 1.721 33.571 31.823 0.044 0.000 1.042 97 V HN -0.187 nan 8.190 nan 0.000 0.433 98 R N 1.189 121.732 120.500 0.072 0.000 2.643 98 R HA 0.690 5.030 4.340 -0.000 0.000 0.270 98 R C -0.020 176.362 176.300 0.136 0.000 1.061 98 R CA 0.579 56.739 56.100 0.100 0.000 1.107 98 R CB 0.811 31.165 30.300 0.090 0.000 0.999 98 R HN 1.208 nan 8.270 nan 0.000 0.460 99 A N 0.852 123.796 122.820 0.206 0.000 2.606 99 A HA 0.640 4.960 4.320 -0.000 0.000 0.293 99 A C -0.963 176.845 177.584 0.373 0.000 1.082 99 A CA -0.566 51.638 52.037 0.278 0.000 0.685 99 A CB 1.935 21.131 19.000 0.327 0.000 1.284 99 A HN 0.745 nan 8.150 nan 0.000 0.408 100 S N -0.288 115.583 115.700 0.285 0.000 2.776 100 S HA 0.836 5.306 4.470 -0.000 0.000 0.292 100 S C -1.534 172.964 174.600 -0.169 0.000 1.187 100 S CA -0.691 57.587 58.200 0.130 0.000 0.834 100 S CB 1.117 64.406 63.200 0.149 0.000 1.199 100 S HN 1.033 nan 8.310 nan 0.000 0.514 101 L N 1.740 122.668 121.223 -0.493 0.000 2.376 101 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 101 L C -1.442 175.138 176.870 -0.482 0.000 0.987 101 L CA -0.456 54.036 54.840 -0.581 0.000 0.828 101 L CB 1.838 43.277 42.059 -1.034 0.000 1.249 101 L HN 1.010 nan 8.230 nan 0.000 0.409 102 H N 2.794 121.625 119.070 -0.398 0.000 2.538 102 H HA 0.658 5.214 4.556 -0.000 0.000 0.353 102 H C -1.667 173.340 175.328 -0.535 0.000 1.109 102 H CA -0.406 55.341 56.048 -0.502 0.000 1.192 102 H CB 2.190 31.728 29.762 -0.374 0.000 1.555 102 H HN 0.258 nan 8.280 nan 0.000 0.518 103 V N 5.884 124.993 119.914 -1.341 0.000 2.680 103 V HA 0.345 4.465 4.120 -0.000 0.000 0.309 103 V C -0.706 174.745 176.094 -1.071 0.000 1.052 103 V CA -0.506 61.089 62.300 -1.176 0.000 0.908 103 V CB 1.651 32.376 31.823 -1.829 0.000 1.001 103 V HN 0.943 nan 8.190 nan 0.000 0.431 104 H N 3.482 122.081 119.070 -0.786 0.000 2.482 104 H HA 0.460 5.016 4.556 -0.000 0.000 0.344 104 H C 1.129 176.004 175.328 -0.756 0.000 1.151 104 H CA 0.498 56.242 56.048 -0.506 0.000 1.300 104 H CB 1.890 31.516 29.762 -0.226 0.000 1.494 104 H HN 1.061 nan 8.280 nan 0.000 0.542 105 G N 1.853 110.123 108.800 -0.885 0.000 2.708 105 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.229 105 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.229 105 G C 0.340 174.552 174.900 -1.147 0.000 1.236 105 G CA 0.241 44.172 45.100 -1.948 0.000 0.749 105 G HN 0.458 nan 8.290 nan 0.000 0.515 106 L N 1.774 122.481 121.223 -0.860 0.000 2.436 106 L HA 0.363 4.703 4.340 -0.000 0.000 0.265 106 L C -0.250 176.441 176.870 -0.299 0.000 1.168 106 L CA -0.732 53.806 54.840 -0.505 0.000 0.815 106 L CB 0.372 42.159 42.059 -0.452 0.000 1.109 106 L HN 0.152 nan 8.230 nan 0.000 0.462 107 D N 1.911 122.200 120.400 -0.186 0.000 2.346 107 D HA 0.267 4.906 4.640 -0.000 0.000 0.260 107 D C -0.659 175.591 176.300 -0.082 0.000 1.252 107 D CA 0.423 54.309 54.000 -0.190 0.000 0.895 107 D CB 0.335 41.085 40.800 -0.082 0.000 1.097 107 D HN 0.300 nan 8.370 nan 0.000 0.489 108 Y N -1.254 118.984 120.300 -0.102 0.000 2.499 108 Y HA 0.533 5.083 4.550 -0.000 0.000 0.347 108 Y C 0.251 176.149 175.900 -0.003 0.000 0.987 108 Y CA -1.373 56.727 58.100 -0.001 0.000 1.044 108 Y CB 1.011 39.487 38.460 0.027 0.000 1.245 108 Y HN 0.054 nan 8.280 nan 0.000 0.461 109 E N 1.660 121.942 120.200 0.136 0.000 2.374 109 E HA 0.113 4.463 4.350 -0.000 0.000 0.260 109 E C 0.441 177.151 176.600 0.183 0.000 1.101 109 E CA -0.330 56.115 56.400 0.075 0.000 0.907 109 E CB 1.585 31.327 29.700 0.070 0.000 1.014 109 E HN 0.838 nan 8.360 nan 0.000 0.427 110 I N 1.809 122.440 120.570 0.101 0.000 2.335 110 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 110 I C 2.015 178.218 176.117 0.144 0.000 1.129 110 I CA 1.574 62.949 61.300 0.126 0.000 1.402 110 I CB -0.107 37.924 38.000 0.052 0.000 1.069 110 I HN 0.504 nan 8.210 nan 0.000 0.424 111 S N -1.759 114.012 115.700 0.119 0.000 2.500 111 S HA -0.041 4.429 4.470 -0.000 0.000 0.239 111 S C 1.596 176.296 174.600 0.167 0.000 0.989 111 S CA 1.051 59.314 58.200 0.105 0.000 0.951 111 S CB -0.419 62.819 63.200 0.062 0.000 0.759 111 S HN 0.379 nan 8.310 nan 0.000 0.523 112 S N 2.078 117.940 115.700 0.269 0.000 2.588 112 S HA 0.132 4.602 4.470 -0.000 0.000 0.245 112 S C 0.809 175.535 174.600 0.210 0.000 1.021 112 S CA -0.112 58.334 58.200 0.409 0.000 1.006 112 S CB 0.228 63.705 63.200 0.462 0.000 0.830 112 S HN 0.745 nan 8.310 nan 0.000 0.468 113 D N 1.065 121.560 120.400 0.159 0.000 2.349 113 D HA 0.094 4.734 4.640 -0.000 0.000 0.215 113 D C 1.331 177.578 176.300 -0.089 0.000 1.016 113 D CA 0.798 54.785 54.000 -0.022 0.000 0.870 113 D CB -0.355 40.557 40.800 0.186 0.000 0.917 113 D HN 0.387 nan 8.370 nan 0.000 0.524 114 G N 0.618 109.425 108.800 0.012 0.000 2.143 114 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 114 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 114 G C 0.390 175.237 174.900 -0.087 0.000 0.991 114 G CA 0.775 45.867 45.100 -0.014 0.000 0.689 114 G HN 0.809 nan 8.290 nan 0.000 0.522 115 T N -3.259 111.203 114.554 -0.154 0.000 2.925 115 T HA 0.811 5.161 4.350 -0.000 0.000 0.285 115 T C 1.527 176.192 174.700 -0.057 0.000 1.021 115 T CA 0.293 62.269 62.100 -0.208 0.000 1.042 115 T CB 1.987 70.641 68.868 -0.356 0.000 1.037 115 T HN 1.304 nan 8.240 nan 0.000 0.481 116 A N 2.383 125.184 122.820 -0.032 0.000 1.902 116 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 116 A C 2.277 179.855 177.584 -0.011 0.000 1.181 116 A CA 1.653 53.691 52.037 0.001 0.000 0.623 116 A CB -0.940 18.066 19.000 0.010 0.000 0.818 116 A HN 0.961 nan 8.150 nan 0.000 0.443 117 M N -0.305 119.274 119.600 -0.034 0.000 2.149 117 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 117 M C 0.362 176.654 176.300 -0.014 0.000 1.064 117 M CA 1.621 56.907 55.300 -0.024 0.000 1.102 117 M CB -0.278 32.300 32.600 -0.036 0.000 1.369 117 M HN 0.335 nan 8.290 nan 0.000 0.408 118 N N 1.047 119.736 118.700 -0.018 0.000 2.295 118 N HA 0.074 4.814 4.740 -0.000 0.000 0.221 118 N C -0.563 174.956 175.510 0.016 0.000 1.129 118 N CA 0.162 53.214 53.050 0.003 0.000 0.836 118 N CB 0.179 38.672 38.487 0.010 0.000 1.040 118 N HN 0.294 nan 8.380 nan 0.000 0.494 119 K N -0.259 120.150 120.400 0.015 0.000 3.156 119 K HA -0.163 4.157 4.320 -0.000 0.000 0.266 119 K C 0.364 176.986 176.600 0.036 0.000 0.966 119 K CA 0.401 56.702 56.287 0.023 0.000 0.719 119 K CB -1.521 30.989 32.500 0.016 0.000 1.333 119 K HN 0.004 nan 8.250 nan 0.000 0.468 120 S N -0.175 115.559 115.700 0.057 0.000 2.629 120 S HA 0.008 4.477 4.470 -0.000 0.000 0.236 120 S C 0.141 174.847 174.600 0.176 0.000 1.010 120 S CA -0.076 58.186 58.200 0.104 0.000 0.981 120 S CB 0.291 63.566 63.200 0.125 0.000 0.919 120 S HN 0.511 nan 8.310 nan 0.000 0.514 121 D N 0.408 120.892 120.400 0.140 0.000 2.529 121 D HA 0.429 5.069 4.640 -0.000 0.000 0.273 121 D C -0.325 176.083 176.300 0.180 0.000 1.197 121 D CA -0.652 53.465 54.000 0.195 0.000 1.070 121 D CB 0.755 41.646 40.800 0.153 0.000 1.134 121 D HN -0.008 nan 8.370 nan 0.000 0.590 122 V N 0.216 120.264 119.914 0.224 0.000 2.577 122 V HA 0.211 4.331 4.120 -0.000 0.000 0.303 122 V C -0.644 175.522 176.094 0.120 0.000 1.042 122 V CA -0.988 61.418 62.300 0.176 0.000 0.872 122 V CB 1.338 33.322 31.823 0.269 0.000 0.998 122 V HN 0.503 nan 8.190 nan 0.000 0.423 123 E N 5.487 125.726 120.200 0.065 0.000 2.459 123 E HA 0.115 4.465 4.350 -0.000 0.000 0.264 123 E C -2.560 174.061 176.600 0.035 0.000 1.055 123 E CA -1.094 55.332 56.400 0.044 0.000 0.957 123 E CB -0.419 29.294 29.700 0.022 0.000 0.952 123 E HN 0.398 nan 8.360 nan 0.000 0.448 124 P HA -0.035 nan 4.420 nan 0.000 0.263 124 P C 0.840 178.141 177.300 0.003 0.000 1.175 124 P CA 1.535 64.647 63.100 0.020 0.000 0.761 124 P CB 0.443 32.155 31.700 0.020 0.000 0.794 125 G N 1.695 110.489 108.800 -0.010 0.000 2.212 125 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.266 125 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.266 125 G C 0.671 175.550 174.900 -0.035 0.000 0.978 125 G CA 0.114 45.203 45.100 -0.019 0.000 0.632 125 G HN 0.899 nan 8.290 nan 0.000 0.537 126 G N -1.358 107.417 108.800 -0.042 0.000 2.557 126 G HA2 0.658 4.618 3.960 -0.000 0.000 0.292 126 G HA3 0.658 4.618 3.960 -0.000 0.000 0.292 126 G C -0.357 174.481 174.900 -0.103 0.000 1.237 126 G CA 0.617 45.687 45.100 -0.051 0.000 0.978 126 G HN 0.719 nan 8.290 nan 0.000 0.498 127 T N -0.520 113.982 114.554 -0.087 0.000 2.909 127 T HA 0.688 5.038 4.350 -0.000 0.000 0.299 127 T C -0.587 174.061 174.700 -0.087 0.000 1.073 127 T CA -0.553 61.477 62.100 -0.116 0.000 0.999 127 T CB 2.166 70.972 68.868 -0.103 0.000 1.098 127 T HN 0.603 nan 8.240 nan 0.000 0.477 128 R N 0.832 121.279 120.500 -0.089 0.000 2.629 128 R HA 0.490 4.830 4.340 -0.000 0.000 0.266 128 R C -1.553 174.619 176.300 -0.213 0.000 1.051 128 R CA -0.520 55.479 56.100 -0.168 0.000 0.895 128 R CB 1.820 31.971 30.300 -0.248 0.000 1.246 128 R HN 0.668 nan 8.270 nan 0.000 0.459 129 T N 3.858 118.274 114.554 -0.230 0.000 2.733 129 T HA 0.349 4.699 4.350 -0.000 0.000 0.294 129 T C -0.917 173.635 174.700 -0.247 0.000 0.956 129 T CA -0.083 61.912 62.100 -0.176 0.000 0.987 129 T CB -0.007 68.802 68.868 -0.098 0.000 0.920 129 T HN 0.234 nan 8.240 nan 0.000 0.470 130 Y N 1.548 121.792 120.300 -0.092 0.000 2.335 130 Y HA 0.460 5.010 4.550 -0.000 0.000 0.323 130 Y C 1.213 177.001 175.900 -0.186 0.000 1.224 130 Y CA -0.636 57.386 58.100 -0.130 0.000 1.241 130 Y CB 1.209 39.524 38.460 -0.241 0.000 1.235 130 Y HN 0.422 nan 8.280 nan 0.000 0.492 131 T N 3.069 117.692 114.554 0.115 0.000 2.840 131 T HA 0.285 4.634 4.350 -0.000 0.000 0.287 131 T C -1.381 173.452 174.700 0.221 0.000 0.991 131 T CA -0.677 61.453 62.100 0.050 0.000 0.964 131 T CB 0.219 69.177 68.868 0.150 0.000 0.954 131 T HN 0.331 nan 8.240 nan 0.000 0.438 132 W N 2.984 124.234 121.300 -0.084 0.000 2.606 132 W HA 0.652 5.312 4.660 -0.000 0.000 0.332 132 W C 0.370 176.817 176.519 -0.120 0.000 1.052 132 W CA -1.367 55.934 57.345 -0.074 0.000 1.223 132 W CB 0.803 30.194 29.460 -0.115 0.000 1.383 132 W HN 0.420 nan 8.180 nan 0.000 0.524 133 R N 0.671 121.254 120.500 0.138 0.000 2.892 133 R HA 0.766 5.106 4.340 -0.000 0.000 0.265 133 R C -0.154 176.154 176.300 0.013 0.000 1.025 133 R CA -0.765 55.356 56.100 0.034 0.000 0.982 133 R CB 2.254 32.562 30.300 0.013 0.000 1.185 133 R HN 0.458 nan 8.270 nan 0.000 0.484 134 T N -1.725 112.829 114.554 0.000 0.000 2.883 134 T HA 0.482 4.831 4.350 -0.000 0.000 0.296 134 T C -0.915 173.794 174.700 0.014 0.000 1.117 134 T CA -0.977 61.103 62.100 -0.033 0.000 1.006 134 T CB 1.880 70.708 68.868 -0.066 0.000 1.191 134 T HN 0.788 nan 8.240 nan 0.000 0.508 135 H N -0.559 118.472 119.070 -0.065 0.000 2.895 135 H HA 0.578 5.134 4.556 -0.000 0.000 0.373 135 H C -1.283 174.007 175.328 -0.063 0.000 1.174 135 H CA -1.007 54.999 56.048 -0.070 0.000 1.144 135 H CB 1.452 31.159 29.762 -0.091 0.000 1.793 135 H HN 0.624 nan 8.280 nan 0.000 0.551 136 K N 2.001 122.394 120.400 -0.012 0.000 2.202 136 K HA 0.254 4.574 4.320 -0.000 0.000 0.264 136 K C -2.218 174.351 176.600 -0.053 0.000 1.010 136 K CA -1.495 54.760 56.287 -0.054 0.000 0.940 136 K CB 0.599 33.083 32.500 -0.026 0.000 0.983 136 K HN 0.453 nan 8.250 nan 0.000 0.475 137 P HA 0.168 nan 4.420 nan 0.000 0.273 137 P C -0.329 176.635 177.300 -0.560 0.000 1.250 137 P CA -0.254 62.673 63.100 -0.288 0.000 0.793 137 P CB 0.830 32.492 31.700 -0.063 0.000 1.011 138 G N -0.340 107.728 108.800 -1.221 0.000 2.325 138 G HA2 0.203 4.163 3.960 -0.000 0.000 0.297 138 G HA3 0.203 4.163 3.960 -0.000 0.000 0.297 138 G C -1.358 173.004 174.900 -0.898 0.000 1.448 138 G CA -0.868 43.612 45.100 -1.033 0.000 0.838 138 G HN 0.349 nan 8.290 nan 0.000 0.579 139 R N 0.856 121.167 120.500 -0.315 0.000 2.401 139 R HA 0.242 4.582 4.340 -0.000 0.000 0.299 139 R C 0.670 176.929 176.300 -0.068 0.000 1.064 139 R CA -0.202 55.891 56.100 -0.012 0.000 1.000 139 R CB 0.808 31.190 30.300 0.136 0.000 0.973 139 R HN 0.491 nan 8.270 nan 0.000 0.438 140 R N 1.340 121.810 120.500 -0.049 0.000 2.637 140 R HA 0.003 4.343 4.340 -0.000 0.000 0.269 140 R C 0.864 177.157 176.300 -0.011 0.000 1.089 140 R CA -0.706 55.366 56.100 -0.046 0.000 1.177 140 R CB 0.523 30.799 30.300 -0.040 0.000 1.091 140 R HN 0.522 nan 8.270 nan 0.000 0.540 141 D N 1.601 121.990 120.400 -0.018 0.000 2.172 141 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 141 D C 1.137 177.440 176.300 0.005 0.000 0.999 141 D CA 1.752 55.748 54.000 -0.006 0.000 0.856 141 D CB -0.269 40.524 40.800 -0.013 0.000 0.934 141 D HN 0.614 nan 8.370 nan 0.000 0.453 142 D N -0.647 119.756 120.400 0.004 0.000 2.392 142 D HA 0.029 4.669 4.640 -0.000 0.000 0.228 142 D C 1.534 177.851 176.300 0.028 0.000 1.003 142 D CA 1.013 55.021 54.000 0.013 0.000 0.917 142 D CB -0.416 40.389 40.800 0.009 0.000 0.890 142 D HN 0.270 nan 8.370 nan 0.000 0.532 143 G N -0.267 108.557 108.800 0.039 0.000 2.184 143 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 143 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 143 G C 0.568 175.526 174.900 0.097 0.000 0.975 143 G CA 0.859 45.998 45.100 0.065 0.000 0.642 143 G HN 0.845 nan 8.290 nan 0.000 0.536 144 T N -2.784 111.824 114.554 0.089 0.000 2.824 144 T HA 0.486 4.836 4.350 -0.000 0.000 0.277 144 T C 0.100 174.918 174.700 0.197 0.000 0.975 144 T CA -0.236 61.942 62.100 0.131 0.000 0.966 144 T CB 1.829 70.750 68.868 0.089 0.000 1.054 144 T HN 0.718 nan 8.240 nan 0.000 0.533 145 W N 2.091 123.401 121.300 0.016 0.000 2.294 145 W HA 0.410 5.070 4.660 -0.000 0.000 0.314 145 W C -0.165 176.375 176.519 0.035 0.000 1.044 145 W CA -0.983 56.377 57.345 0.025 0.000 1.284 145 W CB 0.992 30.468 29.460 0.026 0.000 1.231 145 W HN 0.755 nan 8.180 nan 0.000 0.419 146 R N 7.082 127.349 120.500 -0.389 0.000 2.316 146 R HA 0.094 4.433 4.340 -0.000 0.000 0.314 146 R C -1.492 174.608 176.300 -0.332 0.000 1.069 146 R CA -0.871 55.058 56.100 -0.285 0.000 0.959 146 R CB 1.153 31.291 30.300 -0.270 0.000 0.987 146 R HN 0.224 nan 8.270 nan 0.000 0.446 147 P HA -0.136 nan 4.420 nan 0.000 0.216 147 P C -0.159 177.183 177.300 0.069 0.000 1.157 147 P CA 1.541 64.716 63.100 0.125 0.000 0.880 147 P CB 0.073 31.873 31.700 0.166 0.000 0.791 148 G N -2.034 106.767 108.800 0.002 0.000 2.777 148 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 148 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 148 G C 0.619 175.315 174.900 -0.340 0.000 1.177 148 G CA -0.196 44.705 45.100 -0.332 0.000 0.775 148 G HN 0.033 nan 8.290 nan 0.000 0.613 149 S N 0.530 115.905 115.700 -0.542 0.000 2.555 149 S HA 0.335 4.805 4.470 -0.000 0.000 0.230 149 S C 1.752 176.419 174.600 0.112 0.000 0.978 149 S CA 1.107 59.178 58.200 -0.215 0.000 0.934 149 S CB -0.011 63.020 63.200 -0.281 0.000 0.766 149 S HN 1.900 nan 8.310 nan 0.000 0.533 150 A N 1.355 124.206 122.820 0.053 0.000 2.540 150 A HA 0.562 4.882 4.320 -0.000 0.000 0.239 150 A C 0.880 178.526 177.584 0.103 0.000 1.061 150 A CA 0.609 52.684 52.037 0.063 0.000 0.758 150 A CB -0.315 18.681 19.000 -0.007 0.000 0.991 150 A HN 0.568 nan 8.150 nan 0.000 0.502 151 G N 0.345 109.112 108.800 -0.055 0.000 2.327 151 G HA2 0.412 4.372 3.960 -0.000 0.000 0.291 151 G HA3 0.412 4.372 3.960 -0.000 0.000 0.291 151 G C -1.644 172.806 174.900 -0.751 0.000 1.290 151 G CA -0.846 43.989 45.100 -0.443 0.000 0.857 151 G HN 0.607 nan 8.290 nan 0.000 0.520 152 Y N 0.108 119.987 120.300 -0.702 0.000 2.342 152 Y HA 0.661 5.211 4.550 0.000 0.000 0.338 152 Y C 0.099 175.644 175.900 -0.592 0.000 0.965 152 Y CA -0.177 57.634 58.100 -0.482 0.000 1.159 152 Y CB 1.156 39.394 38.460 -0.370 0.000 1.157 152 Y HN 0.609 nan 8.280 nan 0.000 0.486 153 W N 0.984 122.340 121.300 0.093 0.000 3.505 153 W HA 0.634 5.293 4.660 -0.000 0.000 0.338 153 W C -0.785 175.817 176.519 0.139 0.000 1.159 153 W CA -0.793 56.611 57.345 0.098 0.000 0.981 153 W CB 1.253 30.709 29.460 -0.007 0.000 1.575 153 W HN 0.548 nan 8.180 nan 0.000 0.608 154 H N -1.703 117.503 119.070 0.227 0.000 3.003 154 H HA 0.539 5.095 4.556 -0.000 0.000 0.327 154 H C -1.662 173.718 175.328 0.087 0.000 1.353 154 H CA -1.423 54.665 56.048 0.065 0.000 1.142 154 H CB 1.332 31.076 29.762 -0.030 0.000 1.864 154 H HN 0.440 nan 8.280 nan 0.000 0.529 155 Y N -0.348 120.009 120.300 0.094 0.000 2.536 155 Y HA 0.825 5.375 4.550 -0.000 0.000 0.347 155 Y C -0.742 175.307 175.900 0.248 0.000 1.000 155 Y CA -1.009 57.057 58.100 -0.057 0.000 1.051 155 Y CB 1.616 40.013 38.460 -0.105 0.000 1.259 155 Y HN 1.181 nan 8.280 nan 0.000 0.468 156 H N -1.541 117.740 119.070 0.352 0.000 3.003 156 H HA 0.409 4.965 4.556 -0.000 0.000 0.327 156 H C -1.961 173.599 175.328 0.386 0.000 1.353 156 H CA -1.254 55.039 56.048 0.408 0.000 1.142 156 H CB 1.075 31.016 29.762 0.298 0.000 1.864 156 H HN 0.739 nan 8.280 nan 0.000 0.529 157 D N -0.655 120.052 120.400 0.513 0.000 2.399 157 D HA 0.051 4.691 4.640 -0.000 0.000 0.241 157 D C 0.096 176.610 176.300 0.357 0.000 1.133 157 D CA 0.115 54.328 54.000 0.354 0.000 0.890 157 D CB 0.556 41.496 40.800 0.233 0.000 1.201 157 D HN 0.714 nan 8.370 nan 0.000 0.432 158 H N 2.881 122.045 119.070 0.157 0.000 2.767 158 H HA 0.293 4.849 4.556 -0.000 0.000 0.260 158 H C -0.143 175.208 175.328 0.037 0.000 1.172 158 H CA 0.075 56.179 56.048 0.093 0.000 1.048 158 H CB 0.595 30.319 29.762 -0.063 0.000 1.697 158 H HN 0.284 nan 8.280 nan 0.000 0.606 159 V N 0.088 120.102 119.914 0.166 0.000 3.406 159 V HA 0.075 4.195 4.120 -0.000 0.000 0.266 159 V C 0.060 176.211 176.094 0.095 0.000 1.697 159 V CA 0.051 62.426 62.300 0.126 0.000 1.046 159 V CB 1.416 33.320 31.823 0.135 0.000 0.879 159 V HN -0.024 nan 8.190 nan 0.000 0.399 160 V N 1.669 121.639 119.914 0.093 0.000 2.498 160 V HA 0.641 4.761 4.120 -0.000 0.000 0.279 160 V C 1.521 177.648 176.094 0.055 0.000 1.048 160 V CA 1.284 63.626 62.300 0.071 0.000 0.967 160 V CB 0.367 32.228 31.823 0.062 0.000 0.988 160 V HN 0.623 nan 8.190 nan 0.000 0.473 161 G N 4.599 113.427 108.800 0.048 0.000 2.900 161 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.223 161 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.223 161 G C 0.449 175.378 174.900 0.047 0.000 1.293 161 G CA 0.820 45.945 45.100 0.042 0.000 0.792 161 G HN 1.431 nan 8.290 nan 0.000 0.527 162 T N -3.132 111.455 114.554 0.055 0.000 2.787 162 T HA 0.648 4.998 4.350 -0.000 0.000 0.297 162 T C 0.428 175.162 174.700 0.056 0.000 1.221 162 T CA 0.430 62.569 62.100 0.066 0.000 1.006 162 T CB 1.684 70.607 68.868 0.091 0.000 1.328 162 T HN 0.123 nan 8.240 nan 0.000 0.509 163 E N -0.371 119.854 120.200 0.041 0.000 2.515 163 E HA -0.067 4.283 4.350 -0.000 0.000 0.201 163 E C 0.269 176.734 176.600 -0.225 0.000 1.071 163 E CA 0.815 57.187 56.400 -0.048 0.000 0.880 163 E CB -0.196 29.452 29.700 -0.088 0.000 0.828 163 E HN 0.648 nan 8.360 nan 0.000 0.540 164 H N -1.043 118.039 119.070 0.021 0.000 2.592 164 H HA 0.213 4.769 4.556 -0.000 0.000 0.279 164 H C 1.047 176.228 175.328 -0.245 0.000 1.089 164 H CA 0.362 56.302 56.048 -0.180 0.000 1.150 164 H CB 1.164 30.874 29.762 -0.087 0.000 1.575 164 H HN 0.234 nan 8.280 nan 0.000 0.547 165 G N 0.280 109.060 108.800 -0.034 0.000 2.153 165 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.252 165 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.252 165 G C 1.365 176.277 174.900 0.020 0.000 0.994 165 G CA 0.869 45.981 45.100 0.020 0.000 0.698 165 G HN 0.434 nan 8.290 nan 0.000 0.521 166 T N 0.177 114.746 114.554 0.025 0.000 2.699 166 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 166 T C 2.554 177.262 174.700 0.012 0.000 1.036 166 T CA 2.367 64.474 62.100 0.012 0.000 1.147 166 T CB -0.456 68.424 68.868 0.021 0.000 0.862 166 T HN 0.967 nan 8.240 nan 0.000 0.446 167 G N 0.474 109.289 108.800 0.025 0.000 2.421 167 G HA2 0.059 4.019 3.960 -0.000 0.000 0.217 167 G HA3 0.059 4.019 3.960 -0.000 0.000 0.217 167 G C 1.659 176.573 174.900 0.023 0.000 1.143 167 G CA 0.865 45.979 45.100 0.024 0.000 0.784 167 G HN 0.568 nan 8.290 nan 0.000 0.541 168 G N 1.188 110.006 108.800 0.030 0.000 2.404 168 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.214 168 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.214 168 G C 1.759 176.676 174.900 0.028 0.000 1.189 168 G CA 0.745 45.861 45.100 0.028 0.000 0.789 168 G HN 0.402 nan 8.290 nan 0.000 0.533 169 I N 0.535 121.119 120.570 0.024 0.000 2.163 169 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 169 I C 2.833 178.994 176.117 0.073 0.000 1.085 169 I CA 1.626 62.923 61.300 -0.005 0.000 1.347 169 I CB -0.246 37.624 38.000 -0.217 0.000 1.044 169 I HN 0.148 nan 8.210 nan 0.000 0.408 170 R N 1.257 121.779 120.500 0.037 0.000 2.105 170 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 170 R C 1.914 178.259 176.300 0.076 0.000 1.135 170 R CA 1.860 57.995 56.100 0.060 0.000 0.967 170 R CB -0.158 30.162 30.300 0.033 0.000 0.861 170 R HN 0.341 nan 8.270 nan 0.000 0.442 171 N N -0.922 117.803 118.700 0.041 0.000 2.457 171 N HA 0.016 4.756 4.740 -0.000 0.000 0.180 171 N C 0.790 176.286 175.510 -0.024 0.000 1.050 171 N CA 1.391 54.448 53.050 0.012 0.000 0.906 171 N CB 0.869 39.350 38.487 -0.010 0.000 0.968 171 N HN 0.550 nan 8.380 nan 0.000 0.445 172 G N -0.617 108.161 108.800 -0.038 0.000 2.234 172 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.153 172 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.153 172 G C -0.167 174.437 174.900 -0.493 0.000 1.013 172 G CA -0.541 44.392 45.100 -0.278 0.000 0.712 172 G HN 0.191 nan 8.290 nan 0.000 0.491 173 L N 2.168 123.256 121.223 -0.225 0.000 2.376 173 L HA 0.466 4.805 4.340 -0.000 0.000 0.250 173 L C 0.265 177.265 176.870 0.217 0.000 1.335 173 L CA -0.416 54.298 54.840 -0.209 0.000 1.214 173 L CB -0.954 40.952 42.059 -0.256 0.000 1.395 173 L HN 0.418 nan 8.230 nan 0.000 0.424 174 Y N -1.042 119.391 120.300 0.221 0.000 2.581 174 Y HA 0.900 5.450 4.550 -0.000 0.000 0.337 174 Y C -0.150 175.698 175.900 -0.085 0.000 1.108 174 Y CA -1.355 56.824 58.100 0.131 0.000 1.033 174 Y CB 1.334 39.814 38.460 0.034 0.000 1.318 174 Y HN 0.078 nan 8.280 nan 0.000 0.459 175 G N 0.714 109.235 108.800 -0.466 0.000 2.608 175 G HA2 0.693 4.653 3.960 -0.000 0.000 0.291 175 G HA3 0.693 4.653 3.960 -0.000 0.000 0.291 175 G C -3.649 170.896 174.900 -0.593 0.000 1.425 175 G CA -1.878 42.878 45.100 -0.574 0.000 0.787 175 G HN 0.484 nan 8.290 nan 0.000 0.484 176 P HA 0.646 nan 4.420 nan 0.000 0.287 176 P C -0.936 176.493 177.300 0.215 0.000 1.270 176 P CA -0.735 62.389 63.100 0.040 0.000 0.844 176 P CB 2.398 34.106 31.700 0.013 0.000 1.068 177 V N 2.961 123.015 119.914 0.235 0.000 2.760 177 V HA 0.464 4.584 4.120 -0.000 0.000 0.309 177 V C 0.088 176.297 176.094 0.192 0.000 1.077 177 V CA -0.528 61.931 62.300 0.265 0.000 0.910 177 V CB 1.993 33.984 31.823 0.280 0.000 1.008 177 V HN 0.403 nan 8.190 nan 0.000 0.424 178 I N 3.955 124.594 120.570 0.115 0.000 2.465 178 I HA 0.601 4.771 4.170 -0.000 0.000 0.291 178 I C -0.965 175.153 176.117 0.001 0.000 1.014 178 I CA -0.959 60.325 61.300 -0.027 0.000 1.093 178 I CB 2.327 40.264 38.000 -0.105 0.000 1.267 178 I HN 0.273 nan 8.210 nan 0.000 0.431 179 V N 6.211 126.112 119.914 -0.023 0.000 2.444 179 V HA 0.482 4.602 4.120 -0.000 0.000 0.294 179 V C -0.067 175.978 176.094 -0.082 0.000 1.022 179 V CA -0.796 61.505 62.300 0.002 0.000 0.850 179 V CB 1.649 33.528 31.823 0.094 0.000 0.992 179 V HN 0.626 nan 8.190 nan 0.000 0.426 180 R N 3.202 123.660 120.500 -0.071 0.000 2.428 180 R HA 0.564 4.904 4.340 -0.000 0.000 0.294 180 R C -0.153 176.120 176.300 -0.045 0.000 1.000 180 R CA -0.786 55.268 56.100 -0.078 0.000 0.960 180 R CB 2.008 32.272 30.300 -0.059 0.000 1.076 180 R HN 0.681 nan 8.270 nan 0.000 0.475 181 R N 1.391 121.870 120.500 -0.036 0.000 2.459 181 R HA 0.123 4.463 4.340 -0.000 0.000 0.281 181 R C -0.218 176.080 176.300 -0.003 0.000 1.050 181 R CA -0.497 55.597 56.100 -0.011 0.000 1.055 181 R CB 0.886 31.191 30.300 0.008 0.000 1.045 181 R HN 0.437 nan 8.270 nan 0.000 0.495 182 K N 2.063 122.467 120.400 0.006 0.000 2.484 182 K HA 0.006 4.326 4.320 -0.000 0.000 0.280 182 K C 0.425 177.035 176.600 0.016 0.000 1.013 182 K CA 1.523 57.816 56.287 0.010 0.000 1.029 182 K CB 0.171 32.681 32.500 0.016 0.000 0.902 182 K HN 0.845 nan 8.250 nan 0.000 0.481 183 G N 2.936 111.743 108.800 0.012 0.000 2.176 183 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 183 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 183 G C -0.223 174.685 174.900 0.014 0.000 0.979 183 G CA 0.191 45.300 45.100 0.015 0.000 0.641 183 G HN 0.736 nan 8.290 nan 0.000 0.530 184 D N 0.165 120.570 120.400 0.008 0.000 2.419 184 D HA 0.358 4.998 4.640 -0.000 0.000 0.236 184 D C 0.980 177.285 176.300 0.008 0.000 1.165 184 D CA 0.076 54.079 54.000 0.006 0.000 0.882 184 D CB 1.268 42.060 40.800 -0.013 0.000 1.201 184 D HN 0.173 nan 8.370 nan 0.000 0.443 185 V N 3.341 123.266 119.914 0.017 0.000 2.508 185 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 185 V C 0.554 176.655 176.094 0.011 0.000 1.041 185 V CA -0.382 61.929 62.300 0.018 0.000 1.016 185 V CB 0.397 32.238 31.823 0.030 0.000 0.984 185 V HN 0.253 nan 8.190 nan 0.000 0.478 186 L N 8.214 129.440 121.223 0.004 0.000 2.334 186 L HA 0.506 4.846 4.340 -0.000 0.000 0.277 186 L C -1.847 175.018 176.870 -0.007 0.000 1.075 186 L CA -1.539 53.298 54.840 -0.005 0.000 0.804 186 L CB 1.579 43.634 42.059 -0.007 0.000 1.174 186 L HN 0.468 nan 8.230 nan 0.000 0.438 187 P HA 0.193 nan 4.420 nan 0.000 0.281 187 P C -0.599 176.684 177.300 -0.029 0.000 1.281 187 P CA -0.472 62.609 63.100 -0.032 0.000 0.811 187 P CB 1.401 33.058 31.700 -0.072 0.000 1.154 188 D N -1.149 119.237 120.400 -0.023 0.000 2.305 188 D HA 0.234 4.874 4.640 -0.000 0.000 0.206 188 D C 0.477 176.751 176.300 -0.042 0.000 0.974 188 D CA 0.858 54.850 54.000 -0.014 0.000 0.871 188 D CB 0.445 41.254 40.800 0.014 0.000 0.947 188 D HN 0.468 nan 8.370 nan 0.000 0.516 189 A N -0.326 122.433 122.820 -0.101 0.000 2.589 189 A HA 0.551 4.871 4.320 -0.000 0.000 0.296 189 A C -0.942 176.414 177.584 -0.380 0.000 1.062 189 A CA -0.544 51.367 52.037 -0.210 0.000 0.686 189 A CB 1.704 20.595 19.000 -0.181 0.000 1.282 189 A HN -0.114 nan 8.150 nan 0.000 0.404 190 T N 2.693 116.959 114.554 -0.481 0.000 2.824 190 T HA 0.658 5.008 4.350 -0.000 0.000 0.282 190 T C -1.099 173.184 174.700 -0.695 0.000 0.993 190 T CA -0.300 61.499 62.100 -0.502 0.000 0.967 190 T CB 0.647 69.360 68.868 -0.258 0.000 0.960 190 T HN 0.590 nan 8.240 nan 0.000 0.441 191 H N 1.270 120.079 119.070 -0.435 0.000 2.572 191 H HA 0.457 5.013 4.556 -0.000 0.000 0.359 191 H C -0.387 174.592 175.328 -0.582 0.000 1.134 191 H CA -0.550 55.150 56.048 -0.579 0.000 1.187 191 H CB 1.832 30.878 29.762 -1.194 0.000 1.597 191 H HN 0.432 nan 8.280 nan 0.000 0.524 192 T N 4.189 118.601 114.554 -0.237 0.000 2.758 192 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 192 T C 0.655 175.250 174.700 -0.175 0.000 0.981 192 T CA -0.479 61.481 62.100 -0.234 0.000 0.965 192 T CB 0.258 69.073 68.868 -0.088 0.000 0.927 192 T HN 0.323 nan 8.240 nan 0.000 0.448 193 I N 3.610 123.967 120.570 -0.354 0.000 2.382 193 I HA 0.442 4.611 4.170 -0.000 0.000 0.286 193 I C -0.620 175.292 176.117 -0.342 0.000 1.002 193 I CA -0.905 60.237 61.300 -0.263 0.000 1.135 193 I CB 1.752 39.485 38.000 -0.445 0.000 1.288 193 I HN 0.264 nan 8.210 nan 0.000 0.448 194 V N 6.442 126.280 119.914 -0.128 0.000 2.409 194 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 194 V C -0.532 175.575 176.094 0.021 0.000 1.020 194 V CA -0.592 61.592 62.300 -0.192 0.000 0.848 194 V CB 1.546 33.257 31.823 -0.188 0.000 0.990 194 V HN 0.339 nan 8.190 nan 0.000 0.430 195 F N 3.731 123.545 119.950 -0.226 0.000 2.375 195 F HA 0.434 4.961 4.527 -0.000 0.000 0.362 195 F C 0.515 176.175 175.800 -0.234 0.000 1.129 195 F CA -1.182 56.653 58.000 -0.276 0.000 1.154 195 F CB 0.560 39.264 39.000 -0.493 0.000 1.205 195 F HN 0.481 nan 8.300 nan 0.000 0.513 196 N N 3.979 122.693 118.700 0.024 0.000 2.476 196 N HA 0.225 4.965 4.740 -0.000 0.000 0.257 196 N C 0.214 175.780 175.510 0.094 0.000 0.970 196 N CA 0.032 53.095 53.050 0.023 0.000 0.938 196 N CB 0.562 39.044 38.487 -0.009 0.000 1.144 196 N HN 0.527 nan 8.380 nan 0.000 0.500 197 D N 1.446 121.956 120.400 0.183 0.000 3.899 197 D HA -0.280 4.360 4.640 -0.000 0.000 0.146 197 D C 0.331 176.798 176.300 0.279 0.000 0.820 197 D CA 1.387 55.577 54.000 0.316 0.000 1.056 197 D CB -0.358 40.563 40.800 0.203 0.000 0.474 197 D HN 0.532 nan 8.370 nan 0.000 0.457 198 M N 1.203 120.860 119.600 0.096 0.000 2.738 198 M HA 0.161 4.641 4.480 -0.000 0.000 0.295 198 M C 0.360 176.574 176.300 -0.144 0.000 1.266 198 M CA 0.226 55.444 55.300 -0.137 0.000 0.985 198 M CB -0.338 32.122 32.600 -0.233 0.000 1.365 198 M HN 0.364 nan 8.290 nan 0.000 0.492 199 T N -1.882 112.622 114.554 -0.084 0.000 2.916 199 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 199 T C -0.279 174.411 174.700 -0.017 0.000 1.064 199 T CA -0.723 61.348 62.100 -0.049 0.000 1.011 199 T CB 2.310 71.192 68.868 0.023 0.000 1.152 199 T HN 0.184 nan 8.240 nan 0.000 0.510 200 I N 2.414 123.012 120.570 0.046 0.000 2.330 200 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 200 I C -0.150 176.074 176.117 0.178 0.000 1.001 200 I CA -0.809 60.605 61.300 0.191 0.000 1.193 200 I CB 0.919 39.086 38.000 0.279 0.000 1.345 200 I HN 0.721 nan 8.210 nan 0.000 0.461 201 N N 4.397 123.228 118.700 0.218 0.000 2.725 201 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 201 N C 0.134 175.767 175.510 0.205 0.000 1.103 201 N CA 0.941 54.142 53.050 0.251 0.000 0.707 201 N CB -1.429 37.180 38.487 0.204 0.000 1.043 201 N HN 0.816 nan 8.380 nan 0.000 0.553 202 N N -2.026 116.793 118.700 0.198 0.000 2.708 202 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 202 N C -0.276 175.277 175.510 0.072 0.000 1.123 202 N CA 1.440 54.569 53.050 0.131 0.000 0.739 202 N CB -0.667 37.897 38.487 0.129 0.000 1.113 202 N HN 0.561 nan 8.380 nan 0.000 0.561 203 R N 0.761 121.299 120.500 0.064 0.000 2.582 203 R HA 0.249 4.589 4.340 -0.000 0.000 0.271 203 R C 0.547 176.853 176.300 0.010 0.000 1.078 203 R CA -0.506 55.614 56.100 0.032 0.000 1.127 203 R CB 0.552 30.870 30.300 0.029 0.000 1.038 203 R HN -0.039 nan 8.270 nan 0.000 0.500 204 K N 2.190 122.594 120.400 0.006 0.000 2.440 204 K HA 0.054 4.374 4.320 -0.000 0.000 0.270 204 K C -2.213 174.371 176.600 -0.027 0.000 0.980 204 K CA -1.322 54.964 56.287 -0.003 0.000 0.953 204 K CB -0.148 32.357 32.500 0.009 0.000 0.925 204 K HN 0.362 nan 8.250 nan 0.000 0.497 205 P HA -0.003 nan 4.420 nan 0.000 0.266 205 P C -0.826 176.431 177.300 -0.072 0.000 1.195 205 P CA 0.451 63.467 63.100 -0.141 0.000 0.768 205 P CB 0.097 31.735 31.700 -0.104 0.000 0.838 206 H N -0.797 118.246 119.070 -0.045 0.000 2.820 206 H HA -0.143 4.413 4.556 -0.000 0.000 0.295 206 H C 0.176 175.481 175.328 -0.039 0.000 1.187 206 H CA 1.296 57.315 56.048 -0.049 0.000 1.144 206 H CB -2.382 27.353 29.762 -0.045 0.000 1.354 206 H HN 0.500 nan 8.280 nan 0.000 0.395 207 T N -2.523 112.044 114.554 0.022 0.000 3.331 207 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 207 T C 1.195 175.888 174.700 -0.013 0.000 1.010 207 T CA 0.351 62.459 62.100 0.014 0.000 0.928 207 T CB 0.722 69.597 68.868 0.013 0.000 1.154 207 T HN 1.166 nan 8.240 nan 0.000 0.516 208 G N 2.603 111.386 108.800 -0.030 0.000 2.498 208 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.245 208 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.245 208 G C -2.731 172.172 174.900 0.006 0.000 1.204 208 G CA -0.448 44.622 45.100 -0.049 0.000 0.933 208 G HN 0.589 nan 8.290 nan 0.000 0.574 209 P HA 0.384 nan 4.420 nan 0.000 0.274 209 P C -0.964 176.138 177.300 -0.330 0.000 1.237 209 P CA 0.005 62.975 63.100 -0.216 0.000 0.793 209 P CB 0.709 32.195 31.700 -0.357 0.000 0.977 210 D N 0.667 120.813 120.400 -0.423 0.000 2.228 210 D HA 0.540 5.180 4.640 -0.000 0.000 0.247 210 D C -0.531 175.416 176.300 -0.589 0.000 0.995 210 D CA 0.169 53.981 54.000 -0.314 0.000 0.903 210 D CB 0.731 41.457 40.800 -0.123 0.000 1.205 210 D HN 0.208 nan 8.370 nan 0.000 0.459 211 F N 0.193 120.166 119.950 0.039 0.000 2.569 211 F HA 0.275 4.802 4.527 -0.000 0.000 0.312 211 F C 0.526 176.318 175.800 -0.013 0.000 1.109 211 F CA -0.878 57.055 58.000 -0.112 0.000 0.919 211 F CB 1.812 40.518 39.000 -0.490 0.000 1.211 211 F HN -0.034 nan 8.300 nan 0.000 0.446 212 E N 1.913 122.216 120.200 0.172 0.000 2.204 212 E HA 0.824 5.174 4.350 -0.000 0.000 0.276 212 E C -0.737 175.941 176.600 0.129 0.000 0.974 212 E CA -0.900 55.555 56.400 0.092 0.000 0.815 212 E CB 2.366 32.111 29.700 0.075 0.000 1.119 212 E HN 0.692 nan 8.360 nan 0.000 0.393 213 A N 1.855 124.675 122.820 -0.001 0.000 2.567 213 A HA 0.741 5.061 4.320 -0.000 0.000 0.289 213 A C -0.875 176.705 177.584 -0.005 0.000 1.177 213 A CA -0.645 51.416 52.037 0.040 0.000 0.694 213 A CB 2.014 21.055 19.000 0.068 0.000 1.292 213 A HN 0.448 nan 8.150 nan 0.000 0.425 214 T N 0.429 115.003 114.554 0.033 0.000 2.863 214 T HA 0.505 4.855 4.350 -0.000 0.000 0.285 214 T C -0.317 174.416 174.700 0.055 0.000 1.009 214 T CA -0.405 61.718 62.100 0.038 0.000 0.989 214 T CB 1.463 70.359 68.868 0.048 0.000 1.004 214 T HN 0.712 nan 8.240 nan 0.000 0.455 215 V N 2.884 122.837 119.914 0.065 0.000 2.625 215 V HA 0.259 4.379 4.120 -0.000 0.000 0.305 215 V C 1.653 177.794 176.094 0.079 0.000 1.055 215 V CA 1.975 64.327 62.300 0.087 0.000 1.209 215 V CB -0.125 31.752 31.823 0.090 0.000 0.877 215 V HN 1.320 nan 8.190 nan 0.000 0.489 216 G N 3.767 112.621 108.800 0.090 0.000 2.234 216 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.235 216 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.235 216 G C -0.063 174.885 174.900 0.079 0.000 0.997 216 G CA 0.015 45.161 45.100 0.078 0.000 0.623 216 G HN 0.688 nan 8.290 nan 0.000 0.514 217 D N 0.636 121.089 120.400 0.088 0.000 2.424 217 D HA 0.352 4.992 4.640 -0.000 0.000 0.244 217 D C 0.866 177.221 176.300 0.092 0.000 1.134 217 D CA -0.015 54.037 54.000 0.086 0.000 0.881 217 D CB 0.679 41.538 40.800 0.099 0.000 1.191 217 D HN 0.445 nan 8.370 nan 0.000 0.445 218 R N 2.121 122.659 120.500 0.063 0.000 2.248 218 R HA 0.287 4.627 4.340 -0.000 0.000 0.337 218 R C -1.180 175.130 176.300 0.017 0.000 1.085 218 R CA -0.370 55.758 56.100 0.047 0.000 0.934 218 R CB 0.136 30.455 30.300 0.031 0.000 1.034 218 R HN 0.140 nan 8.270 nan 0.000 0.465 219 V N 4.476 124.397 119.914 0.013 0.000 2.435 219 V HA 0.223 4.343 4.120 -0.000 0.000 0.290 219 V C -0.047 175.924 176.094 -0.205 0.000 1.030 219 V CA -0.656 61.609 62.300 -0.059 0.000 0.881 219 V CB 1.548 33.397 31.823 0.044 0.000 0.983 219 V HN 0.746 nan 8.190 nan 0.000 0.445 220 E N 4.582 124.603 120.200 -0.298 0.000 2.175 220 E HA 0.478 4.828 4.350 -0.000 0.000 0.278 220 E C -1.248 174.960 176.600 -0.653 0.000 0.969 220 E CA -0.637 55.511 56.400 -0.421 0.000 0.796 220 E CB 1.088 30.626 29.700 -0.269 0.000 1.104 220 E HN 0.470 nan 8.360 nan 0.000 0.395 221 I N 4.852 124.790 120.570 -1.053 0.000 2.404 221 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 221 I C -0.467 174.896 176.117 -1.257 0.000 0.992 221 I CA -0.867 59.688 61.300 -1.241 0.000 1.149 221 I CB 1.448 38.398 38.000 -1.750 0.000 1.315 221 I HN 0.338 nan 8.210 nan 0.000 0.446 222 V N 6.863 126.220 119.914 -0.930 0.000 2.370 222 V HA 0.442 4.562 4.120 -0.000 0.000 0.283 222 V C 0.159 175.701 176.094 -0.921 0.000 1.023 222 V CA -0.499 61.297 62.300 -0.840 0.000 0.857 222 V CB 1.887 33.459 31.823 -0.420 0.000 0.985 222 V HN 0.605 nan 8.190 nan 0.000 0.443 223 M N 6.832 125.726 119.600 -1.177 0.000 2.125 223 M HA 0.616 5.096 4.480 -0.000 0.000 0.321 223 M C -1.344 174.374 176.300 -0.969 0.000 0.983 223 M CA -0.317 54.208 55.300 -1.293 0.000 0.934 223 M CB 1.196 32.572 32.600 -2.040 0.000 1.542 223 M HN 0.530 nan 8.290 nan 0.000 0.424 224 I N 2.816 122.946 120.570 -0.733 0.000 2.646 224 I HA 0.510 4.680 4.170 -0.000 0.000 0.299 224 I C -0.072 175.710 176.117 -0.558 0.000 1.036 224 I CA -0.467 60.444 61.300 -0.648 0.000 1.074 224 I CB 2.607 40.230 38.000 -0.630 0.000 1.258 224 I HN 0.506 nan 8.210 nan 0.000 0.430 225 T N 3.212 117.458 114.554 -0.514 0.000 2.887 225 T HA 0.562 4.912 4.350 -0.000 0.000 0.288 225 T C -0.891 173.526 174.700 -0.472 0.000 1.021 225 T CA -0.626 61.298 62.100 -0.293 0.000 1.000 225 T CB 1.220 70.085 68.868 -0.005 0.000 1.034 225 T HN 0.387 nan 8.240 nan 0.000 0.467 226 H N -0.342 118.642 119.070 -0.143 0.000 3.016 226 H HA 0.679 5.235 4.556 -0.000 0.000 0.362 226 H C 0.469 175.764 175.328 -0.054 0.000 1.233 226 H CA 0.505 56.456 56.048 -0.162 0.000 1.124 226 H CB 1.925 31.501 29.762 -0.311 0.000 1.850 226 H HN 0.996 nan 8.280 nan 0.000 0.549 227 G N 1.575 110.435 108.800 0.100 0.000 2.545 227 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.211 227 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.211 227 G C 0.329 175.170 174.900 -0.098 0.000 1.167 227 G CA 0.119 45.217 45.100 -0.004 0.000 1.151 227 G HN 0.475 nan 8.290 nan 0.000 0.581 228 E N -0.308 119.705 120.200 -0.311 0.000 2.413 228 E HA 0.261 4.611 4.350 -0.000 0.000 0.203 228 E C -0.045 176.308 176.600 -0.413 0.000 0.957 228 E CA 0.636 56.736 56.400 -0.499 0.000 0.950 228 E CB 0.492 29.615 29.700 -0.961 0.000 0.957 228 E HN 0.425 nan 8.360 nan 0.000 0.497 229 Y N 0.094 120.416 120.300 0.036 0.000 2.487 229 Y HA 0.278 4.828 4.550 -0.000 0.000 0.337 229 Y C 0.221 176.040 175.900 -0.135 0.000 1.076 229 Y CA -1.988 56.070 58.100 -0.070 0.000 1.115 229 Y CB 0.433 38.764 38.460 -0.215 0.000 1.235 229 Y HN -0.095 nan 8.280 nan 0.000 0.468 230 Y N 0.632 120.938 120.300 0.010 0.000 2.300 230 Y HA 0.623 5.172 4.550 -0.000 0.000 0.328 230 Y C -0.588 175.136 175.900 -0.292 0.000 1.270 230 Y CA -0.624 57.454 58.100 -0.037 0.000 1.352 230 Y CB 0.682 39.159 38.460 0.028 0.000 1.286 230 Y HN 0.562 nan 8.280 nan 0.000 0.536 231 H N 0.478 119.652 119.070 0.173 0.000 2.960 231 H HA 0.468 5.024 4.556 -0.000 0.000 0.338 231 H C -1.099 174.447 175.328 0.364 0.000 1.261 231 H CA -0.612 55.540 56.048 0.174 0.000 1.136 231 H CB 2.078 32.100 29.762 0.434 0.000 1.875 231 H HN 0.777 nan 8.280 nan 0.000 0.550 232 T N -0.873 113.987 114.554 0.509 0.000 2.881 232 T HA 0.370 4.720 4.350 -0.000 0.000 0.291 232 T C -0.742 174.324 174.700 0.611 0.000 0.990 232 T CA -0.750 61.638 62.100 0.480 0.000 0.976 232 T CB 0.781 69.845 68.868 0.326 0.000 0.970 232 T HN 0.329 nan 8.240 nan 0.000 0.438 233 F N 3.894 124.147 119.950 0.505 0.000 2.420 233 F HA 0.606 5.133 4.527 -0.000 0.000 0.352 233 F C -0.143 175.959 175.800 0.503 0.000 1.108 233 F CA -0.325 57.990 58.000 0.525 0.000 1.162 233 F CB 0.619 39.852 39.000 0.387 0.000 1.118 233 F HN 0.872 nan 8.300 nan 0.000 0.510 234 H N 6.523 125.330 119.070 -0.439 0.000 2.771 234 H HA 0.520 5.076 4.556 -0.000 0.000 0.361 234 H C -1.504 173.552 175.328 -0.452 0.000 1.108 234 H CA -1.055 54.792 56.048 -0.335 0.000 1.201 234 H CB 1.353 31.028 29.762 -0.146 0.000 1.681 234 H HN 0.729 nan 8.280 nan 0.000 0.534 235 M N 4.397 123.639 119.600 -0.597 0.000 2.243 235 M HA 0.267 4.747 4.480 -0.000 0.000 0.324 235 M C -0.464 175.692 176.300 -0.240 0.000 1.031 235 M CA -0.545 54.578 55.300 -0.295 0.000 0.949 235 M CB 1.481 34.120 32.600 0.065 0.000 1.615 235 M HN 0.689 nan 8.290 nan 0.000 0.430 236 H N 0.805 119.786 119.070 -0.149 0.000 2.707 236 H HA 0.178 4.734 4.556 -0.000 0.000 0.359 236 H C 1.135 176.578 175.328 0.191 0.000 1.113 236 H CA 0.788 56.920 56.048 0.140 0.000 1.422 236 H CB 0.797 30.812 29.762 0.422 0.000 1.443 236 H HN 1.054 nan 8.280 nan 0.000 0.591 237 G N 1.826 110.656 108.800 0.051 0.000 2.205 237 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.261 237 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.261 237 G C -0.284 174.090 174.900 -0.878 0.000 0.980 237 G CA 0.472 45.158 45.100 -0.689 0.000 0.632 237 G HN 0.807 nan 8.290 nan 0.000 0.533 238 H N -0.762 118.239 119.070 -0.115 0.000 2.980 238 H HA 0.829 5.385 4.556 -0.000 0.000 0.367 238 H C 0.231 175.607 175.328 0.080 0.000 1.206 238 H CA -0.395 55.644 56.048 -0.016 0.000 1.126 238 H CB 1.392 31.180 29.762 0.043 0.000 1.838 238 H HN 0.582 nan 8.280 nan 0.000 0.552 239 R N 0.557 121.188 120.500 0.219 0.000 2.734 239 R HA 0.558 4.898 4.340 -0.000 0.000 0.271 239 R C -1.858 174.536 176.300 0.157 0.000 1.021 239 R CA -1.132 55.004 56.100 0.060 0.000 0.893 239 R CB 2.115 32.343 30.300 -0.121 0.000 1.244 239 R HN 0.760 nan 8.270 nan 0.000 0.464 240 W N -0.563 120.614 121.300 -0.206 0.000 3.025 240 W HA 0.782 5.442 4.660 -0.000 0.000 0.343 240 W C -1.662 174.767 176.519 -0.149 0.000 1.246 240 W CA -1.133 56.095 57.345 -0.195 0.000 1.178 240 W CB 0.939 30.158 29.460 -0.403 0.000 1.463 240 W HN 0.808 nan 8.180 nan 0.000 0.578 241 A N 1.582 124.442 122.820 0.067 0.000 2.363 241 A HA 0.303 4.623 4.320 -0.000 0.000 0.270 241 A C -0.304 177.302 177.584 0.035 0.000 1.121 241 A CA -0.197 51.832 52.037 -0.013 0.000 0.800 241 A CB 0.416 19.444 19.000 0.046 0.000 1.052 241 A HN 0.607 nan 8.150 nan 0.000 0.493 242 D N 1.618 121.970 120.400 -0.080 0.000 2.713 242 D HA 0.194 4.834 4.640 -0.000 0.000 0.229 242 D C -0.015 176.289 176.300 0.006 0.000 1.136 242 D CA 0.099 54.071 54.000 -0.046 0.000 1.010 242 D CB -0.447 40.270 40.800 -0.138 0.000 1.084 242 D HN 0.645 nan 8.370 nan 0.000 0.495 243 N N -0.674 118.068 118.700 0.070 0.000 3.343 243 N HA 0.218 4.958 4.740 -0.000 0.000 0.330 243 N C 0.975 176.545 175.510 0.100 0.000 1.560 243 N CA -0.767 52.321 53.050 0.063 0.000 0.752 243 N CB 0.689 39.207 38.487 0.051 0.000 1.863 243 N HN -0.044 nan 8.380 nan 0.000 0.636 244 R N -0.931 119.622 120.500 0.088 0.000 2.080 244 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 244 R C 1.158 177.567 176.300 0.181 0.000 1.137 244 R CA 2.682 58.842 56.100 0.099 0.000 0.943 244 R CB -0.753 29.586 30.300 0.066 0.000 0.846 244 R HN 0.836 nan 8.270 nan 0.000 0.431 245 T N -3.939 110.719 114.554 0.173 0.000 3.065 245 T HA 0.237 4.587 4.350 -0.000 0.000 0.252 245 T C 1.321 176.166 174.700 0.242 0.000 1.099 245 T CA 0.483 62.722 62.100 0.230 0.000 1.063 245 T CB 0.663 69.616 68.868 0.141 0.000 0.948 245 T HN 0.507 nan 8.240 nan 0.000 0.506 246 G N 1.218 110.157 108.800 0.232 0.000 2.179 246 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 246 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 246 G C -0.038 175.013 174.900 0.251 0.000 0.977 246 G CA 0.258 45.540 45.100 0.304 0.000 0.641 246 G HN 0.653 nan 8.290 nan 0.000 0.533 247 I N 0.637 121.309 120.570 0.169 0.000 2.569 247 I HA 0.476 4.646 4.170 -0.000 0.000 0.296 247 I C 0.600 176.767 176.117 0.083 0.000 1.028 247 I CA -1.189 60.185 61.300 0.124 0.000 1.082 247 I CB 1.901 39.963 38.000 0.104 0.000 1.264 247 I HN -0.092 nan 8.210 nan 0.000 0.429 248 L N 3.829 125.088 121.223 0.059 0.000 2.397 248 L HA 0.198 4.537 4.340 -0.000 0.000 0.271 248 L C 1.549 178.438 176.870 0.032 0.000 1.148 248 L CA -0.123 54.738 54.840 0.035 0.000 0.825 248 L CB 1.359 43.429 42.059 0.018 0.000 1.117 248 L HN 0.790 nan 8.230 nan 0.000 0.456 249 T N -1.176 113.391 114.554 0.023 0.000 2.851 249 T HA 0.217 4.566 4.350 -0.000 0.000 0.262 249 T C 0.767 175.474 174.700 0.013 0.000 1.043 249 T CA 0.532 62.643 62.100 0.019 0.000 1.140 249 T CB 0.223 69.098 68.868 0.011 0.000 0.872 249 T HN 0.805 nan 8.240 nan 0.000 0.446 250 G N 1.081 109.885 108.800 0.007 0.000 2.450 250 G HA2 0.440 4.400 3.960 -0.000 0.000 0.273 250 G HA3 0.440 4.400 3.960 -0.000 0.000 0.273 250 G C -2.339 172.560 174.900 -0.001 0.000 1.221 250 G CA -0.197 44.905 45.100 0.004 0.000 0.900 250 G HN -0.027 nan 8.290 nan 0.000 0.483 251 P HA 0.126 nan 4.420 nan 0.000 0.229 251 P C 0.294 177.587 177.300 -0.011 0.000 1.160 251 P CA 0.935 64.031 63.100 -0.008 0.000 0.777 251 P CB 0.269 31.964 31.700 -0.007 0.000 0.814 252 D N -0.414 119.979 120.400 -0.012 0.000 2.349 252 D HA -0.032 4.608 4.640 -0.000 0.000 0.215 252 D C 0.361 176.651 176.300 -0.017 0.000 1.016 252 D CA 0.542 54.533 54.000 -0.016 0.000 0.870 252 D CB -0.148 40.641 40.800 -0.017 0.000 0.917 252 D HN 0.169 nan 8.370 nan 0.000 0.524 253 D N 1.787 122.179 120.400 -0.014 0.000 2.338 253 D HA 0.035 4.675 4.640 -0.000 0.000 0.255 253 D C -1.493 174.796 176.300 -0.019 0.000 1.237 253 D CA -1.510 52.482 54.000 -0.013 0.000 0.883 253 D CB 1.514 42.311 40.800 -0.005 0.000 1.087 253 D HN 0.029 nan 8.370 nan 0.000 0.485 254 P HA 0.080 nan 4.420 nan 0.000 0.257 254 P C -0.256 177.022 177.300 -0.036 0.000 1.281 254 P CA -0.319 62.764 63.100 -0.029 0.000 0.826 254 P CB 0.209 31.893 31.700 -0.027 0.000 1.237 255 S N 1.105 116.785 115.700 -0.033 0.000 2.563 255 S HA 0.064 4.534 4.470 -0.000 0.000 0.284 255 S C 0.594 175.154 174.600 -0.068 0.000 1.331 255 S CA -0.311 57.863 58.200 -0.043 0.000 1.047 255 S CB 0.623 63.806 63.200 -0.029 0.000 0.859 255 S HN 0.199 nan 8.310 nan 0.000 0.514 256 R N 1.614 122.061 120.500 -0.090 0.000 2.570 256 R HA 0.171 4.511 4.340 -0.000 0.000 0.277 256 R C -0.996 175.204 176.300 -0.167 0.000 1.039 256 R CA -0.120 55.906 56.100 -0.123 0.000 1.065 256 R CB 0.194 30.410 30.300 -0.139 0.000 0.964 256 R HN 0.432 nan 8.270 nan 0.000 0.428 257 V N 7.240 127.048 119.914 -0.178 0.000 2.432 257 V HA 0.321 4.441 4.120 -0.000 0.000 0.275 257 V C 0.408 176.302 176.094 -0.332 0.000 1.043 257 V CA -0.257 61.899 62.300 -0.240 0.000 0.925 257 V CB 0.890 32.614 31.823 -0.165 0.000 0.985 257 V HN 0.678 nan 8.190 nan 0.000 0.466 258 I N 1.488 121.720 120.570 -0.564 0.000 3.145 258 I HA 0.760 4.930 4.170 -0.000 0.000 0.313 258 I C -0.352 175.201 176.117 -0.940 0.000 1.122 258 I CA -0.828 60.080 61.300 -0.654 0.000 0.987 258 I CB 2.712 40.313 38.000 -0.666 0.000 1.236 258 I HN 0.540 nan 8.210 nan 0.000 0.453 259 D N 0.543 120.550 120.400 -0.656 0.000 2.594 259 D HA 0.258 4.898 4.640 -0.000 0.000 0.256 259 D C -0.678 175.582 176.300 -0.066 0.000 1.393 259 D CA -0.057 53.624 54.000 -0.532 0.000 0.797 259 D CB -0.158 40.590 40.800 -0.088 0.000 1.110 259 D HN 0.726 nan 8.370 nan 0.000 0.495 260 N N -0.080 118.525 118.700 -0.159 0.000 2.431 260 N HA 0.393 5.133 4.740 -0.000 0.000 0.275 260 N C -2.041 173.491 175.510 0.037 0.000 1.091 260 N CA -0.590 52.507 53.050 0.078 0.000 0.922 260 N CB 2.044 40.492 38.487 -0.065 0.000 1.666 260 N HN 0.048 nan 8.380 nan 0.000 0.484 261 K N 3.747 124.264 120.400 0.196 0.000 2.571 261 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 261 K C -1.533 175.184 176.600 0.196 0.000 0.956 261 K CA -0.629 55.722 56.287 0.106 0.000 0.822 261 K CB 1.336 33.842 32.500 0.011 0.000 1.286 261 K HN 0.601 nan 8.250 nan 0.000 0.439 262 I N 3.533 124.180 120.570 0.129 0.000 2.575 262 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 262 I C -0.576 175.664 176.117 0.205 0.000 1.085 262 I CA 0.535 61.959 61.300 0.206 0.000 1.403 262 I CB 0.947 39.027 38.000 0.133 0.000 1.409 262 I HN 0.838 nan 8.210 nan 0.000 0.557 263 T N 2.948 117.683 114.554 0.303 0.000 2.923 263 T HA 0.755 5.105 4.350 -0.000 0.000 0.311 263 T C -0.522 174.350 174.700 0.287 0.000 1.183 263 T CA -0.545 61.715 62.100 0.266 0.000 1.020 263 T CB 1.516 70.571 68.868 0.311 0.000 1.165 263 T HN 0.821 nan 8.240 nan 0.000 0.482 264 G N 0.933 109.851 108.800 0.197 0.000 2.816 264 G HA2 0.767 4.727 3.960 -0.000 0.000 0.288 264 G HA3 0.767 4.727 3.960 -0.000 0.000 0.288 264 G C -3.175 171.786 174.900 0.102 0.000 1.334 264 G CA -2.150 43.061 45.100 0.186 0.000 0.978 264 G HN 0.659 nan 8.290 nan 0.000 0.493 265 P HA 0.236 nan 4.420 nan 0.000 0.260 265 P C 0.612 177.883 177.300 -0.048 0.000 1.172 265 P CA 1.810 64.910 63.100 0.001 0.000 0.760 265 P CB 1.084 32.807 31.700 0.038 0.000 0.773 266 A N 2.724 125.377 122.820 -0.279 0.000 3.201 266 A HA -0.197 4.123 4.320 -0.000 0.000 0.260 266 A C 0.432 177.893 177.584 -0.204 0.000 1.222 266 A CA 0.766 52.623 52.037 -0.300 0.000 1.124 266 A CB -2.503 16.574 19.000 0.129 0.000 1.155 266 A HN 0.479 nan 8.150 nan 0.000 0.924 267 D N 1.075 121.374 120.400 -0.167 0.000 2.389 267 D HA 0.514 5.154 4.640 -0.000 0.000 0.247 267 D C 0.555 176.731 176.300 -0.207 0.000 1.128 267 D CA 1.267 55.228 54.000 -0.064 0.000 0.884 267 D CB 1.179 42.001 40.800 0.036 0.000 1.194 267 D HN 0.858 nan 8.370 nan 0.000 0.441 268 S N 1.111 116.750 115.700 -0.100 0.000 2.541 268 S HA 0.831 5.300 4.470 -0.000 0.000 0.280 268 S C -0.761 173.811 174.600 -0.047 0.000 1.112 268 S CA -0.959 57.123 58.200 -0.197 0.000 0.925 268 S CB 1.225 64.328 63.200 -0.162 0.000 1.067 268 S HN 0.400 nan 8.310 nan 0.000 0.479 269 F N -0.966 118.806 119.950 -0.297 0.000 2.711 269 F HA 0.987 5.514 4.527 -0.000 0.000 0.313 269 F C -0.315 175.136 175.800 -0.581 0.000 1.141 269 F CA -0.597 57.225 58.000 -0.297 0.000 0.941 269 F CB 1.068 39.964 39.000 -0.173 0.000 1.349 269 F HN 0.972 nan 8.300 nan 0.000 0.464 270 G N 0.287 108.641 108.800 -0.744 0.000 2.695 270 G HA2 0.767 4.727 3.960 -0.000 0.000 0.290 270 G HA3 0.767 4.727 3.960 -0.000 0.000 0.290 270 G C -2.152 172.250 174.900 -0.830 0.000 1.410 270 G CA -0.732 43.421 45.100 -1.578 0.000 0.844 270 G HN 1.367 nan 8.290 nan 0.000 0.478 271 F N -2.196 117.227 119.950 -0.878 0.000 2.773 271 F HA 0.761 5.288 4.527 -0.000 0.000 0.314 271 F C -1.099 174.491 175.800 -0.350 0.000 1.160 271 F CA -1.337 56.389 58.000 -0.456 0.000 0.920 271 F CB 1.281 39.960 39.000 -0.534 0.000 1.323 271 F HN 0.500 nan 8.300 nan 0.000 0.457 272 Q N 2.286 122.125 119.800 0.065 0.000 2.365 272 Q HA 0.808 5.148 4.340 -0.000 0.000 0.269 272 Q C -0.986 175.123 176.000 0.182 0.000 1.061 272 Q CA -1.091 54.723 55.803 0.019 0.000 0.816 272 Q CB 3.320 32.075 28.738 0.029 0.000 1.325 272 Q HN 0.741 nan 8.270 nan 0.000 0.446 273 I N -1.951 118.691 120.570 0.121 0.000 2.934 273 I HA 0.562 4.732 4.170 -0.000 0.000 0.306 273 I C -0.858 175.343 176.117 0.140 0.000 1.110 273 I CA -1.430 59.977 61.300 0.179 0.000 1.019 273 I CB 1.759 39.883 38.000 0.205 0.000 1.227 273 I HN 0.403 nan 8.210 nan 0.000 0.434 274 I N 3.363 124.035 120.570 0.170 0.000 2.304 274 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 274 I C 0.911 177.168 176.117 0.232 0.000 1.018 274 I CA -0.283 61.111 61.300 0.158 0.000 1.260 274 I CB 1.104 39.176 38.000 0.119 0.000 1.390 274 I HN 0.800 nan 8.210 nan 0.000 0.475 275 A N 4.831 127.793 122.820 0.236 0.000 2.545 275 A HA 0.406 4.726 4.320 -0.000 0.000 0.253 275 A C 1.389 179.128 177.584 0.260 0.000 1.074 275 A CA 0.707 52.924 52.037 0.299 0.000 0.760 275 A CB -0.416 18.706 19.000 0.203 0.000 1.005 275 A HN 1.341 nan 8.150 nan 0.000 0.506 276 G N 1.472 110.493 108.800 0.368 0.000 2.168 276 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 276 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 276 G C 0.207 175.129 174.900 0.037 0.000 0.977 276 G CA 0.573 45.751 45.100 0.129 0.000 0.659 276 G HN 1.192 nan 8.290 nan 0.000 0.533 277 E N 0.244 120.473 120.200 0.048 0.000 2.415 277 E HA 0.393 4.743 4.350 -0.000 0.000 0.260 277 E C 1.619 178.198 176.600 -0.035 0.000 1.016 277 E CA 0.724 57.141 56.400 0.027 0.000 0.924 277 E CB -0.369 29.365 29.700 0.057 0.000 0.961 277 E HN 1.472 nan 8.360 nan 0.000 0.459 278 G N 2.753 111.550 108.800 -0.005 0.000 2.196 278 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.268 278 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.268 278 G C 0.705 175.600 174.900 -0.010 0.000 0.975 278 G CA 0.787 45.882 45.100 -0.009 0.000 0.648 278 G HN 1.011 nan 8.290 nan 0.000 0.538 279 V N -3.801 116.104 119.914 -0.015 0.000 3.426 279 V HA 0.681 4.801 4.120 -0.000 0.000 0.271 279 V C 1.530 177.770 176.094 0.242 0.000 1.530 279 V CA 1.051 63.379 62.300 0.048 0.000 1.021 279 V CB 0.124 31.812 31.823 -0.225 0.000 0.824 279 V HN 2.273 nan 8.190 nan 0.000 0.432 280 G N 0.929 109.845 108.800 0.194 0.000 2.782 280 G HA2 0.252 4.212 3.960 -0.000 0.000 0.228 280 G HA3 0.252 4.212 3.960 -0.000 0.000 0.228 280 G C 0.207 175.343 174.900 0.393 0.000 1.372 280 G CA -0.074 45.169 45.100 0.238 0.000 0.862 280 G HN 1.874 nan 8.290 nan 0.000 0.547 281 A N -0.630 122.346 122.820 0.261 0.000 2.386 281 A HA 0.928 5.248 4.320 -0.000 0.000 0.246 281 A C 1.273 178.948 177.584 0.151 0.000 1.089 281 A CA 1.520 53.697 52.037 0.233 0.000 0.790 281 A CB 0.484 19.546 19.000 0.102 0.000 1.042 281 A HN 2.865 nan 8.150 nan 0.000 0.497 282 G N -2.130 106.650 108.800 -0.034 0.000 2.328 282 G HA2 0.598 4.558 3.960 -0.000 0.000 0.299 282 G HA3 0.598 4.558 3.960 -0.000 0.000 0.299 282 G C -0.577 174.021 174.900 -0.504 0.000 1.435 282 G CA -0.077 44.755 45.100 -0.448 0.000 0.865 282 G HN 1.832 nan 8.290 nan 0.000 0.601 283 A N -0.006 122.521 122.820 -0.489 0.000 2.805 283 A HA 0.551 4.871 4.320 -0.000 0.000 0.301 283 A C -0.454 176.933 177.584 -0.328 0.000 1.557 283 A CA -0.258 51.536 52.037 -0.405 0.000 1.254 283 A CB -0.738 17.996 19.000 -0.443 0.000 1.114 283 A HN 0.582 nan 8.150 nan 0.000 0.553 284 W N 2.989 124.303 121.300 0.024 0.000 2.388 284 W HA 0.428 5.088 4.660 -0.000 0.000 0.308 284 W C 0.542 177.132 176.519 0.119 0.000 1.263 284 W CA -0.502 56.938 57.345 0.159 0.000 1.286 284 W CB 0.488 30.172 29.460 0.374 0.000 1.294 284 W HN 0.466 nan 8.180 nan 0.000 0.493 285 M N 4.360 124.021 119.600 0.103 0.000 2.248 285 M HA 0.111 4.591 4.480 -0.000 0.000 0.337 285 M C -0.343 175.967 176.300 0.016 0.000 1.121 285 M CA -0.029 55.205 55.300 -0.111 0.000 1.155 285 M CB 0.239 32.549 32.600 -0.484 0.000 1.514 285 M HN 0.456 nan 8.290 nan 0.000 0.452 286 Y N 0.724 121.042 120.300 0.031 0.000 2.499 286 Y HA 0.794 5.344 4.550 -0.000 0.000 0.347 286 Y C -0.804 175.155 175.900 0.097 0.000 0.987 286 Y CA -1.116 56.955 58.100 -0.049 0.000 1.044 286 Y CB 1.014 39.471 38.460 -0.005 0.000 1.245 286 Y HN 0.827 nan 8.280 nan 0.000 0.461 287 H N -0.077 119.025 119.070 0.054 0.000 2.917 287 H HA 0.450 5.006 4.556 -0.000 0.000 0.299 287 H C -1.679 173.791 175.328 0.237 0.000 1.418 287 H CA -1.536 54.547 56.048 0.058 0.000 1.138 287 H CB 0.662 30.372 29.762 -0.086 0.000 1.830 287 H HN 1.069 nan 8.280 nan 0.000 0.514 288 C N 1.617 121.064 119.300 0.245 0.000 2.585 288 C HA 0.155 4.615 4.460 -0.000 0.000 0.406 288 C C 1.335 176.531 174.990 0.342 0.000 1.312 288 C CA -0.052 59.111 59.018 0.241 0.000 1.924 288 C CB -0.762 26.989 27.740 0.017 0.000 2.578 288 C HN 0.962 nan 8.230 nan 0.000 0.580 289 H N 2.918 122.128 119.070 0.233 0.000 2.548 289 H HA 0.159 4.714 4.556 -0.000 0.000 0.265 289 H C 0.624 176.013 175.328 0.103 0.000 0.969 289 H CA 0.540 56.718 56.048 0.217 0.000 1.155 289 H CB 0.247 30.069 29.762 0.100 0.000 1.394 289 H HN 0.513 nan 8.280 nan 0.000 0.570 290 V N 3.310 123.297 119.914 0.122 0.000 2.493 290 V HA -0.092 4.028 4.120 -0.000 0.000 0.292 290 V C 1.403 177.452 176.094 -0.074 0.000 1.016 290 V CA 0.139 62.367 62.300 -0.120 0.000 1.097 290 V CB 1.266 32.675 31.823 -0.690 0.000 0.947 290 V HN 0.370 nan 8.190 nan 0.000 0.479 291 Q N 3.374 123.171 119.800 -0.006 0.000 2.084 291 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 291 Q C 2.388 178.394 176.000 0.009 0.000 0.978 291 Q CA 1.917 57.739 55.803 0.030 0.000 0.844 291 Q CB -0.393 28.372 28.738 0.046 0.000 0.898 291 Q HN 1.007 nan 8.270 nan 0.000 0.426 292 S N -0.546 115.151 115.700 -0.006 0.000 2.423 292 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 292 S C 1.675 176.338 174.600 0.105 0.000 1.014 292 S CA 0.808 59.032 58.200 0.040 0.000 0.965 292 S CB -0.567 62.657 63.200 0.039 0.000 0.785 292 S HN 0.488 nan 8.310 nan 0.000 0.495 293 H N 1.947 120.965 119.070 -0.087 0.000 2.326 293 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 293 H C 2.856 178.112 175.328 -0.120 0.000 1.081 293 H CA 1.355 57.332 56.048 -0.118 0.000 1.334 293 H CB -0.127 29.571 29.762 -0.107 0.000 1.385 293 H HN 0.678 nan 8.280 nan 0.000 0.504 294 S N 0.796 116.533 115.700 0.060 0.000 2.383 294 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 294 S C 1.563 176.137 174.600 -0.043 0.000 1.026 294 S CA 1.456 59.635 58.200 -0.035 0.000 0.981 294 S CB -0.126 63.023 63.200 -0.085 0.000 0.818 294 S HN 0.297 nan 8.310 nan 0.000 0.472 295 D N 1.416 121.814 120.400 -0.002 0.000 2.219 295 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 295 D C 1.597 177.945 176.300 0.079 0.000 0.970 295 D CA 1.019 55.044 54.000 0.041 0.000 0.851 295 D CB -0.268 40.547 40.800 0.025 0.000 0.943 295 D HN 0.472 nan 8.370 nan 0.000 0.488 296 M N -1.212 118.382 119.600 -0.010 0.000 2.495 296 M HA 0.200 4.680 4.480 -0.000 0.000 0.237 296 M C 0.888 176.998 176.300 -0.318 0.000 1.131 296 M CA 0.271 55.533 55.300 -0.062 0.000 1.032 296 M CB 1.165 33.722 32.600 -0.071 0.000 1.513 296 M HN 0.110 nan 8.290 nan 0.000 0.488 297 G N 0.058 108.543 108.800 -0.525 0.000 2.273 297 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.162 297 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.162 297 G C 0.183 174.809 174.900 -0.458 0.000 1.006 297 G CA -0.652 43.880 45.100 -0.946 0.000 0.704 297 G HN 0.325 nan 8.290 nan 0.000 0.487 298 M N 1.927 121.351 119.600 -0.295 0.000 3.436 298 M HA 0.464 4.944 4.480 -0.000 0.000 0.240 298 M C -0.466 175.742 176.300 -0.154 0.000 1.469 298 M CA 0.378 55.533 55.300 -0.242 0.000 1.622 298 M CB 0.473 32.874 32.600 -0.332 0.000 1.098 298 M HN -0.025 nan 8.290 nan 0.000 0.568 299 V N 0.030 119.836 119.914 -0.179 0.000 2.851 299 V HA 0.894 5.013 4.120 -0.000 0.000 0.307 299 V C 0.071 175.954 176.094 -0.351 0.000 1.129 299 V CA -0.831 61.336 62.300 -0.222 0.000 0.932 299 V CB 2.089 33.818 31.823 -0.156 0.000 1.024 299 V HN 0.725 nan 8.190 nan 0.000 0.426 300 G N 2.608 110.964 108.800 -0.740 0.000 2.866 300 G HA2 0.837 4.797 3.960 -0.000 0.000 0.289 300 G HA3 0.837 4.797 3.960 -0.000 0.000 0.289 300 G C -1.945 172.694 174.900 -0.434 0.000 1.396 300 G CA -0.759 43.935 45.100 -0.675 0.000 0.848 300 G HN 0.585 nan 8.290 nan 0.000 0.515 301 L N 0.064 121.283 121.223 -0.007 0.000 2.386 301 L HA 0.486 4.825 4.340 -0.000 0.000 0.271 301 L C -1.422 175.688 176.870 0.400 0.000 0.993 301 L CA -0.758 54.153 54.840 0.119 0.000 0.819 301 L CB 2.595 44.605 42.059 -0.081 0.000 1.294 301 L HN 0.471 nan 8.230 nan 0.000 0.414 302 F N 4.844 124.957 119.950 0.271 0.000 2.291 302 F HA 0.437 4.964 4.527 -0.000 0.000 0.368 302 F C -0.523 175.398 175.800 0.201 0.000 1.085 302 F CA -0.875 57.281 58.000 0.259 0.000 1.165 302 F CB 0.376 39.529 39.000 0.255 0.000 1.429 302 F HN 0.221 nan 8.300 nan 0.000 0.503 303 L N 6.792 127.954 121.223 -0.101 0.000 2.363 303 L HA 0.268 4.608 4.340 -0.000 0.000 0.286 303 L C -0.412 176.301 176.870 -0.262 0.000 1.106 303 L CA -0.539 54.175 54.840 -0.210 0.000 0.859 303 L CB 0.266 42.208 42.059 -0.196 0.000 1.223 303 L HN 0.205 nan 8.230 nan 0.000 0.446 304 V N 4.434 124.229 119.914 -0.198 0.000 2.383 304 V HA 0.279 4.399 4.120 -0.000 0.000 0.275 304 V C 0.274 176.361 176.094 -0.012 0.000 1.036 304 V CA -0.690 61.531 62.300 -0.132 0.000 0.889 304 V CB 1.313 33.135 31.823 -0.001 0.000 0.985 304 V HN 0.646 nan 8.190 nan 0.000 0.459 305 K N 3.593 123.989 120.400 -0.007 0.000 2.156 305 K HA 0.592 4.912 4.320 -0.000 0.000 0.250 305 K C -0.471 176.153 176.600 0.041 0.000 0.955 305 K CA -0.963 55.337 56.287 0.021 0.000 0.855 305 K CB 1.991 34.504 32.500 0.022 0.000 1.101 305 K HN 0.463 nan 8.250 nan 0.000 0.434 306 K N 1.453 121.879 120.400 0.044 0.000 2.180 306 K HA 0.060 4.380 4.320 -0.000 0.000 0.251 306 K C -1.763 174.862 176.600 0.041 0.000 1.014 306 K CA -1.461 54.855 56.287 0.047 0.000 0.913 306 K CB 0.176 32.702 32.500 0.043 0.000 1.008 306 K HN 0.226 nan 8.250 nan 0.000 0.490 307 P HA -0.243 nan 4.420 nan 0.000 0.218 307 P C 0.104 177.424 177.300 0.033 0.000 1.152 307 P CA 1.630 64.752 63.100 0.037 0.000 0.857 307 P CB -0.012 31.709 31.700 0.035 0.000 0.787 308 D N -2.459 117.959 120.400 0.031 0.000 2.378 308 D HA 0.085 4.724 4.640 -0.000 0.000 0.227 308 D C 1.320 177.637 176.300 0.029 0.000 1.012 308 D CA 0.765 54.782 54.000 0.028 0.000 0.905 308 D CB -0.937 39.878 40.800 0.025 0.000 0.895 308 D HN 0.232 nan 8.370 nan 0.000 0.532 309 G N -0.305 108.515 108.800 0.032 0.000 2.176 309 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 309 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 309 G C 0.438 175.361 174.900 0.037 0.000 0.979 309 G CA 0.465 45.586 45.100 0.034 0.000 0.641 309 G HN 0.802 nan 8.290 nan 0.000 0.530 310 T N -1.035 113.541 114.554 0.035 0.000 2.928 310 T HA 0.754 5.104 4.350 -0.000 0.000 0.284 310 T C -0.091 174.633 174.700 0.040 0.000 1.008 310 T CA -0.748 61.374 62.100 0.038 0.000 1.057 310 T CB 2.432 71.318 68.868 0.030 0.000 1.018 310 T HN 0.415 nan 8.240 nan 0.000 0.493 311 I N 3.307 123.907 120.570 0.050 0.000 2.378 311 I HA 0.365 4.534 4.170 -0.000 0.000 0.291 311 I C -2.052 174.083 176.117 0.030 0.000 0.992 311 I CA -2.519 58.802 61.300 0.036 0.000 1.154 311 I CB 1.775 39.804 38.000 0.047 0.000 1.315 311 I HN 0.527 nan 8.210 nan 0.000 0.448 312 P HA 0.213 nan 4.420 nan 0.000 0.265 312 P C 0.564 177.858 177.300 -0.009 0.000 1.222 312 P CA 0.653 63.752 63.100 -0.002 0.000 0.767 312 P CB 0.707 32.400 31.700 -0.012 0.000 0.801 313 G N 3.586 112.390 108.800 0.007 0.000 2.947 313 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 313 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 313 G C -0.058 174.872 174.900 0.051 0.000 1.481 313 G CA -0.094 45.015 45.100 0.016 0.000 1.006 313 G HN 0.506 nan 8.290 nan 0.000 0.561 314 Y N 0.000 120.262 120.300 -0.063 0.000 2.660 314 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 314 Y CA 0.000 58.068 58.100 -0.054 0.000 1.940 314 Y CB 0.000 38.421 38.460 -0.066 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758