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 2izz_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMSVGFIGAG QLAFALAKGF TAAGVLAAHK IMASSPDMDL ATVSALRKMG DATA SEQUENCE VKLTPHNKET VQHSDVLFLA VKPHIIPFIL DEIGADIEDR HIVVSCAAGV DATA SEQUENCE TISSIEKKLS AFRPAPRVIR CMTNTPVVVR EGATVYATGT HAQVEDGRLM DATA SEQUENCE EQLLSSVGFC TEVEEDLIDA VTGLSGSGPA YAFTALDALA DGGVKMGLPR DATA SEQUENCE RLAVRLGAQA LLGAAKMLLH SEQHPGQLKD NVSSPGGATI HALHVLESGG DATA SEQUENCE FRSLLINAVE ASCIRTRELQ SM 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.555 174.600 -0.075 0.000 1.055 0 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 0 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 1 M N 3.279 122.826 119.600 -0.089 0.000 2.228 1 M HA 0.521 5.001 4.480 -0.000 0.000 0.351 1 M C -0.880 175.351 176.300 -0.114 0.000 1.233 1 M CA 0.280 55.514 55.300 -0.111 0.000 1.129 1 M CB 0.842 33.367 32.600 -0.125 0.000 1.604 1 M HN 0.303 nan 8.290 nan 0.000 0.457 2 S N 3.839 119.452 115.700 -0.146 0.000 2.451 2 S HA 0.609 5.079 4.470 -0.000 0.000 0.301 2 S C -0.826 173.709 174.600 -0.109 0.000 1.116 2 S CA -0.860 57.229 58.200 -0.184 0.000 1.093 2 S CB 1.627 64.555 63.200 -0.454 0.000 1.017 2 S HN 0.598 nan 8.310 nan 0.000 0.482 3 V N 2.320 122.252 119.914 0.031 0.000 2.555 3 V HA 0.815 4.935 4.120 -0.000 0.000 0.302 3 V C 0.561 176.750 176.094 0.158 0.000 1.038 3 V CA -0.493 61.839 62.300 0.053 0.000 0.887 3 V CB 1.881 33.740 31.823 0.059 0.000 0.991 3 V HN 0.965 nan 8.190 nan 0.000 0.434 4 G N 2.669 111.495 108.800 0.043 0.000 2.482 4 G HA2 0.739 4.699 3.960 -0.000 0.000 0.317 4 G HA3 0.739 4.699 3.960 -0.000 0.000 0.317 4 G C -1.585 173.239 174.900 -0.128 0.000 1.241 4 G CA -0.414 44.736 45.100 0.084 0.000 0.967 4 G HN 0.395 nan 8.290 nan 0.000 0.482 5 F N 0.950 121.009 119.950 0.181 0.000 2.477 5 F HA 0.445 4.972 4.527 0.000 0.000 0.335 5 F C 0.401 176.256 175.800 0.091 0.000 1.130 5 F CA -0.680 57.414 58.000 0.158 0.000 0.948 5 F CB 2.187 41.249 39.000 0.103 0.000 1.154 5 F HN 0.142 nan 8.300 nan 0.000 0.439 6 I N 3.725 124.430 120.570 0.227 0.000 2.322 6 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 6 I C 0.462 176.666 176.117 0.144 0.000 1.060 6 I CA -0.018 61.364 61.300 0.136 0.000 1.309 6 I CB 0.299 38.339 38.000 0.067 0.000 1.415 6 I HN 0.797 nan 8.210 nan 0.000 0.492 7 G N 4.685 113.550 108.800 0.107 0.000 3.069 7 G HA2 0.147 4.107 3.960 -0.000 0.000 0.686 7 G HA3 0.147 4.107 3.960 -0.000 0.000 0.686 7 G C -0.529 174.412 174.900 0.069 0.000 1.161 7 G CA -0.352 44.793 45.100 0.076 0.000 0.804 7 G HN 0.927 nan 8.290 nan 0.000 0.608 8 A N 1.416 124.247 122.820 0.018 0.000 2.956 8 A HA 0.838 5.158 4.320 -0.000 0.000 0.294 8 A C 1.083 178.647 177.584 -0.034 0.000 0.993 8 A CA 1.030 53.058 52.037 -0.015 0.000 1.032 8 A CB -0.027 18.971 19.000 -0.004 0.000 1.129 8 A HN 2.150 nan 8.150 nan 0.000 0.505 9 G N -1.266 107.513 108.800 -0.035 0.000 2.940 9 G HA2 0.378 4.338 3.960 -0.000 0.000 0.164 9 G HA3 0.378 4.338 3.960 -0.000 0.000 0.164 9 G C 0.596 175.479 174.900 -0.028 0.000 1.326 9 G CA -0.023 45.057 45.100 -0.033 0.000 1.020 9 G HN 0.125 nan 8.290 nan 0.000 0.586 10 Q N -0.936 118.854 119.800 -0.017 0.000 2.050 10 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 10 Q C 2.526 178.531 176.000 0.008 0.000 0.980 10 Q CA 0.968 56.779 55.803 0.012 0.000 0.840 10 Q CB -0.624 28.116 28.738 0.005 0.000 0.898 10 Q HN 0.363 nan 8.270 nan 0.000 0.424 11 L N 0.640 121.840 121.223 -0.039 0.000 2.056 11 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 11 L C 2.168 178.887 176.870 -0.252 0.000 1.078 11 L CA 1.994 56.779 54.840 -0.091 0.000 0.749 11 L CB -0.853 41.187 42.059 -0.032 0.000 0.901 11 L HN 0.128 nan 8.230 nan 0.000 0.433 12 A N -0.838 121.782 122.820 -0.334 0.000 1.902 12 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 12 A C 2.278 179.429 177.584 -0.721 0.000 1.181 12 A CA 1.922 53.437 52.037 -0.870 0.000 0.623 12 A CB -1.218 17.402 19.000 -0.634 0.000 0.818 12 A HN 0.557 nan 8.150 nan 0.000 0.443 13 F N 1.055 120.747 119.950 -0.431 0.000 2.102 13 F HA -0.073 4.454 4.527 0.000 0.000 0.298 13 F C 2.507 178.133 175.800 -0.289 0.000 1.105 13 F CA 1.237 59.054 58.000 -0.305 0.000 1.239 13 F CB -0.589 38.295 39.000 -0.194 0.000 0.991 13 F HN 0.250 nan 8.300 nan 0.000 0.474 14 A N 0.777 123.384 122.820 -0.354 0.000 1.883 14 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 14 A C 2.345 179.617 177.584 -0.521 0.000 1.186 14 A CA 1.967 53.763 52.037 -0.401 0.000 0.624 14 A CB -1.271 17.624 19.000 -0.174 0.000 0.822 14 A HN 0.506 nan 8.150 nan 0.000 0.444 15 L N -0.900 119.987 121.223 -0.560 0.000 2.056 15 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 15 L C 3.136 179.551 176.870 -0.758 0.000 1.078 15 L CA 0.993 55.373 54.840 -0.768 0.000 0.749 15 L CB -0.554 41.113 42.059 -0.654 0.000 0.901 15 L HN 0.455 nan 8.230 nan 0.000 0.433 16 A N 0.161 122.655 122.820 -0.545 0.000 1.883 16 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 16 A C 2.299 179.711 177.584 -0.287 0.000 1.186 16 A CA 2.221 54.102 52.037 -0.260 0.000 0.624 16 A CB -0.467 18.358 19.000 -0.291 0.000 0.822 16 A HN 0.235 nan 8.150 nan 0.000 0.444 17 K N -0.415 119.668 120.400 -0.528 0.000 2.057 17 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 17 K C 1.957 178.383 176.600 -0.291 0.000 1.049 17 K CA 1.707 57.712 56.287 -0.469 0.000 0.931 17 K CB -0.844 31.205 32.500 -0.753 0.000 0.714 17 K HN 0.358 nan 8.250 nan 0.000 0.440 18 G N -0.369 108.220 108.800 -0.353 0.000 2.421 18 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 18 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 18 G C 1.245 176.092 174.900 -0.088 0.000 1.171 18 G CA 0.771 45.718 45.100 -0.255 0.000 0.775 18 G HN 0.242 nan 8.290 nan 0.000 0.543 19 F N 2.022 121.927 119.950 -0.074 0.000 2.134 19 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 19 F C 3.199 178.977 175.800 -0.037 0.000 1.097 19 F CA 1.511 59.489 58.000 -0.037 0.000 1.264 19 F CB -1.217 37.779 39.000 -0.007 0.000 1.001 19 F HN 0.272 nan 8.300 nan 0.000 0.479 20 T N -2.120 112.515 114.554 0.135 0.000 2.857 20 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 20 T C 2.178 176.896 174.700 0.029 0.000 1.048 20 T CA 0.900 63.035 62.100 0.058 0.000 1.139 20 T CB -0.855 68.025 68.868 0.021 0.000 0.874 20 T HN 0.152 nan 8.240 nan 0.000 0.455 21 A N 1.851 124.673 122.820 0.004 0.000 1.933 21 A HA 0.391 4.711 4.320 -0.000 0.000 0.218 21 A C 2.710 180.306 177.584 0.021 0.000 1.175 21 A CA 1.587 53.623 52.037 -0.001 0.000 0.628 21 A CB -1.242 17.741 19.000 -0.029 0.000 0.814 21 A HN 0.743 nan 8.150 nan 0.000 0.444 22 A N -1.697 121.150 122.820 0.046 0.000 2.119 22 A HA 0.347 4.667 4.320 -0.000 0.000 0.217 22 A C 1.997 179.609 177.584 0.048 0.000 1.153 22 A CA 1.408 53.481 52.037 0.059 0.000 0.692 22 A CB -1.019 18.043 19.000 0.103 0.000 0.799 22 A HN 1.906 nan 8.150 nan 0.000 0.458 23 G N -1.329 107.497 108.800 0.043 0.000 2.153 23 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 23 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 23 G C 1.101 176.011 174.900 0.015 0.000 0.994 23 G CA 1.098 46.214 45.100 0.026 0.000 0.698 23 G HN 1.479 nan 8.290 nan 0.000 0.521 24 V N -2.853 117.075 119.914 0.024 0.000 2.591 24 V HA 0.530 4.650 4.120 -0.000 0.000 0.249 24 V C 1.197 177.261 176.094 -0.050 0.000 1.053 24 V CA 1.512 63.800 62.300 -0.020 0.000 1.068 24 V CB -0.142 31.654 31.823 -0.045 0.000 0.689 24 V HN 0.415 nan 8.190 nan 0.000 0.462 25 L N 0.687 121.895 121.223 -0.024 0.000 2.401 25 L HA 0.828 5.168 4.340 -0.000 0.000 0.266 25 L C 0.026 176.868 176.870 -0.047 0.000 0.991 25 L CA -0.556 54.256 54.840 -0.046 0.000 0.818 25 L CB 1.816 43.859 42.059 -0.027 0.000 1.321 25 L HN 0.165 nan 8.230 nan 0.000 0.413 26 A N 1.541 124.284 122.820 -0.129 0.000 2.401 26 A HA 0.555 4.875 4.320 -0.000 0.000 0.259 26 A C 1.180 178.634 177.584 -0.217 0.000 1.103 26 A CA 0.389 52.289 52.037 -0.228 0.000 0.789 26 A CB 0.922 19.610 19.000 -0.519 0.000 1.035 26 A HN 0.985 nan 8.150 nan 0.000 0.491 27 A N 1.795 124.558 122.820 -0.094 0.000 1.927 27 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 27 A C 1.716 179.308 177.584 0.014 0.000 1.185 27 A CA 2.436 54.473 52.037 0.001 0.000 0.639 27 A CB -1.340 17.693 19.000 0.055 0.000 0.820 27 A HN 1.297 nan 8.150 nan 0.000 0.451 28 H N -1.801 117.313 119.070 0.074 0.000 2.545 28 H HA 0.146 4.702 4.556 -0.000 0.000 0.282 28 H C 1.251 176.654 175.328 0.125 0.000 1.020 28 H CA 1.212 57.305 56.048 0.076 0.000 1.243 28 H CB 0.020 29.817 29.762 0.059 0.000 1.377 28 H HN 0.239 nan 8.280 nan 0.000 0.581 29 K N 0.795 121.140 120.400 -0.092 0.000 2.444 29 K HA 0.206 4.526 4.320 -0.000 0.000 0.193 29 K C -0.084 176.678 176.600 0.271 0.000 1.024 29 K CA 0.078 56.425 56.287 0.100 0.000 1.077 29 K CB 0.420 32.887 32.500 -0.056 0.000 0.833 29 K HN 0.445 nan 8.250 nan 0.000 0.517 30 I N 0.918 121.611 120.570 0.204 0.000 2.412 30 I HA 0.338 4.508 4.170 -0.000 0.000 0.296 30 I C -0.261 175.905 176.117 0.081 0.000 0.987 30 I CA -0.656 60.793 61.300 0.249 0.000 1.180 30 I CB 1.639 39.799 38.000 0.268 0.000 1.340 30 I HN -0.151 nan 8.210 nan 0.000 0.455 31 M N 5.586 125.185 119.600 -0.002 0.000 2.326 31 M HA 0.779 5.259 4.480 -0.000 0.000 0.306 31 M C -1.493 174.875 176.300 0.114 0.000 1.054 31 M CA -0.386 54.836 55.300 -0.130 0.000 0.922 31 M CB 1.983 34.255 32.600 -0.546 0.000 1.632 31 M HN 0.723 nan 8.290 nan 0.000 0.436 32 A N 2.681 125.566 122.820 0.109 0.000 2.374 32 A HA 0.881 5.201 4.320 -0.000 0.000 0.317 32 A C -0.979 176.651 177.584 0.077 0.000 1.094 32 A CA -0.586 51.547 52.037 0.160 0.000 0.765 32 A CB 1.504 20.582 19.000 0.130 0.000 1.268 32 A HN 0.841 nan 8.150 nan 0.000 0.438 33 S N 0.361 116.109 115.700 0.081 0.000 2.536 33 S HA 0.878 5.348 4.470 -0.000 0.000 0.298 33 S C -0.426 174.186 174.600 0.021 0.000 1.083 33 S CA -0.478 57.742 58.200 0.033 0.000 0.995 33 S CB 1.659 64.878 63.200 0.032 0.000 1.058 33 S HN 1.696 nan 8.310 nan 0.000 0.488 34 S N 1.129 116.822 115.700 -0.012 0.000 2.535 34 S HA 0.569 5.039 4.470 -0.000 0.000 0.272 34 S C -2.440 172.136 174.600 -0.040 0.000 1.149 34 S CA -1.217 56.973 58.200 -0.017 0.000 0.888 34 S CB 1.598 64.789 63.200 -0.016 0.000 1.110 34 S HN 0.527 nan 8.310 nan 0.000 0.463 35 P HA 0.069 nan 4.420 nan 0.000 0.221 35 P C -0.143 177.133 177.300 -0.039 0.000 1.150 35 P CA 0.836 63.913 63.100 -0.039 0.000 0.800 35 P CB -0.127 31.560 31.700 -0.021 0.000 0.787 36 D N 0.023 120.405 120.400 -0.031 0.000 2.443 36 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 36 D C 0.813 177.092 176.300 -0.035 0.000 1.097 36 D CA -0.271 53.711 54.000 -0.030 0.000 0.865 36 D CB 0.392 41.179 40.800 -0.022 0.000 1.034 36 D HN -0.209 nan 8.370 nan 0.000 0.511 37 M N 1.811 121.387 119.600 -0.040 0.000 2.505 37 M HA 0.098 4.578 4.480 -0.000 0.000 0.230 37 M C 0.757 177.035 176.300 -0.036 0.000 1.153 37 M CA 0.322 55.598 55.300 -0.040 0.000 0.997 37 M CB -0.321 32.251 32.600 -0.047 0.000 1.606 37 M HN 0.500 nan 8.290 nan 0.000 0.481 38 D N 1.087 121.467 120.400 -0.034 0.000 2.593 38 D HA 0.473 5.113 4.640 -0.000 0.000 0.241 38 D C 0.296 176.573 176.300 -0.039 0.000 1.257 38 D CA -0.093 53.887 54.000 -0.034 0.000 0.828 38 D CB 0.121 40.904 40.800 -0.028 0.000 1.049 38 D HN 0.236 nan 8.370 nan 0.000 0.490 39 L N -0.485 120.711 121.223 -0.045 0.000 2.379 39 L HA 0.610 4.950 4.340 -0.000 0.000 0.269 39 L C 2.297 179.122 176.870 -0.075 0.000 1.084 39 L CA -0.596 54.211 54.840 -0.055 0.000 0.802 39 L CB 1.706 43.733 42.059 -0.053 0.000 1.175 39 L HN 0.168 nan 8.230 nan 0.000 0.448 40 A N 0.889 123.653 122.820 -0.093 0.000 1.940 40 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 40 A C 2.188 179.663 177.584 -0.183 0.000 1.176 40 A CA 2.263 54.223 52.037 -0.128 0.000 0.631 40 A CB -0.941 17.977 19.000 -0.136 0.000 0.814 40 A HN 0.936 nan 8.150 nan 0.000 0.446 41 T N -2.301 112.144 114.554 -0.181 0.000 2.746 41 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 41 T C 1.703 176.323 174.700 -0.134 0.000 1.039 41 T CA 1.511 63.479 62.100 -0.220 0.000 1.142 41 T CB -0.897 67.885 68.868 -0.142 0.000 0.866 41 T HN 0.081 nan 8.240 nan 0.000 0.444 42 V N 1.955 121.819 119.914 -0.084 0.000 2.295 42 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 42 V C 3.077 179.144 176.094 -0.044 0.000 1.049 42 V CA 2.148 64.420 62.300 -0.048 0.000 1.024 42 V CB -1.022 30.777 31.823 -0.041 0.000 0.648 42 V HN 0.537 nan 8.190 nan 0.000 0.447 43 S N 0.222 115.883 115.700 -0.066 0.000 2.383 43 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 43 S C 2.185 176.752 174.600 -0.054 0.000 1.030 43 S CA 1.421 59.587 58.200 -0.056 0.000 1.002 43 S CB -0.476 62.684 63.200 -0.068 0.000 0.829 43 S HN 0.664 nan 8.310 nan 0.000 0.467 44 A N 1.313 124.067 122.820 -0.110 0.000 1.898 44 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 44 A C 2.114 179.758 177.584 0.100 0.000 1.181 44 A CA 1.004 52.980 52.037 -0.103 0.000 0.620 44 A CB -0.657 18.035 19.000 -0.513 0.000 0.819 44 A HN 0.436 nan 8.150 nan 0.000 0.442 45 L N -1.097 120.191 121.223 0.110 0.000 2.046 45 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 45 L C 2.781 179.696 176.870 0.075 0.000 1.077 45 L CA 1.692 56.613 54.840 0.135 0.000 0.747 45 L CB -0.414 41.695 42.059 0.083 0.000 0.896 45 L HN 0.424 nan 8.230 nan 0.000 0.432 46 R N 0.141 120.665 120.500 0.040 0.000 2.073 46 R HA -0.212 4.128 4.340 -0.000 0.000 0.234 46 R C 2.648 178.970 176.300 0.036 0.000 1.134 46 R CA 1.919 58.036 56.100 0.029 0.000 0.952 46 R CB -0.148 30.157 30.300 0.009 0.000 0.850 46 R HN 0.043 nan 8.270 nan 0.000 0.433 47 K N 0.336 120.758 120.400 0.036 0.000 2.097 47 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 47 K C 2.018 178.651 176.600 0.055 0.000 1.049 47 K CA 1.737 58.047 56.287 0.038 0.000 0.933 47 K CB -0.356 32.162 32.500 0.031 0.000 0.717 47 K HN 0.362 nan 8.250 nan 0.000 0.442 48 M N -1.123 118.522 119.600 0.076 0.000 2.358 48 M HA 0.045 4.525 4.480 -0.000 0.000 0.264 48 M C 1.619 177.958 176.300 0.065 0.000 1.064 48 M CA 1.601 56.944 55.300 0.071 0.000 1.093 48 M CB 0.005 32.650 32.600 0.075 0.000 1.401 48 M HN 0.689 nan 8.290 nan 0.000 0.440 49 G N -0.052 108.788 108.800 0.067 0.000 2.159 49 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.227 49 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.227 49 G C 0.051 175.006 174.900 0.091 0.000 0.986 49 G CA -0.146 45.003 45.100 0.081 0.000 0.651 49 G HN 0.287 nan 8.290 nan 0.000 0.523 50 V N 1.519 121.477 119.914 0.074 0.000 2.740 50 V HA 0.228 4.348 4.120 -0.000 0.000 0.303 50 V C 1.119 177.243 176.094 0.051 0.000 1.054 50 V CA 0.183 62.526 62.300 0.071 0.000 1.106 50 V CB 1.206 33.069 31.823 0.067 0.000 0.957 50 V HN 0.317 nan 8.190 nan 0.000 0.486 51 K N 4.931 125.348 120.400 0.028 0.000 2.298 51 K HA 0.523 4.843 4.320 -0.000 0.000 0.280 51 K C -0.889 175.700 176.600 -0.018 0.000 1.032 51 K CA -0.200 56.081 56.287 -0.010 0.000 0.958 51 K CB 0.710 33.166 32.500 -0.072 0.000 0.978 51 K HN 0.430 nan 8.250 nan 0.000 0.472 52 L N 1.534 122.752 121.223 -0.009 0.000 2.381 52 L HA 0.467 4.807 4.340 -0.000 0.000 0.268 52 L C -0.156 176.705 176.870 -0.015 0.000 0.997 52 L CA -0.587 54.248 54.840 -0.008 0.000 0.818 52 L CB 2.305 44.361 42.059 -0.005 0.000 1.310 52 L HN 0.625 nan 8.230 nan 0.000 0.416 53 T N 1.355 115.895 114.554 -0.023 0.000 2.932 53 T HA 0.443 4.793 4.350 -0.000 0.000 0.318 53 T C -2.436 172.197 174.700 -0.112 0.000 1.265 53 T CA -1.252 60.821 62.100 -0.045 0.000 1.036 53 T CB 2.073 70.952 68.868 0.019 0.000 1.209 53 T HN 0.348 nan 8.240 nan 0.000 0.484 54 P HA 0.103 nan 4.420 nan 0.000 0.241 54 P C -0.105 177.002 177.300 -0.322 0.000 1.191 54 P CA 0.412 63.318 63.100 -0.324 0.000 0.771 54 P CB -0.060 31.387 31.700 -0.423 0.000 0.929 55 H N 0.661 119.735 119.070 0.006 0.000 2.597 55 H HA 0.219 4.775 4.556 -0.000 0.000 0.303 55 H C 1.007 176.338 175.328 0.006 0.000 1.057 55 H CA -0.496 55.555 56.048 0.004 0.000 1.261 55 H CB 0.569 30.333 29.762 0.005 0.000 1.397 55 H HN -0.044 nan 8.280 nan 0.000 0.461 56 N N 2.449 121.208 118.700 0.099 0.000 2.289 56 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 56 N C 1.868 177.402 175.510 0.041 0.000 1.016 56 N CA 0.677 53.758 53.050 0.052 0.000 0.872 56 N CB 0.268 38.768 38.487 0.022 0.000 0.973 56 N HN 0.565 nan 8.380 nan 0.000 0.433 57 K N 1.435 121.863 120.400 0.047 0.000 2.097 57 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 57 K C 1.480 178.108 176.600 0.048 0.000 1.049 57 K CA 1.181 57.481 56.287 0.022 0.000 0.933 57 K CB 0.105 32.607 32.500 0.004 0.000 0.717 57 K HN 0.226 nan 8.250 nan 0.000 0.442 58 E N -0.334 119.915 120.200 0.082 0.000 2.072 58 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 58 E C 1.939 178.603 176.600 0.107 0.000 0.985 58 E CA 1.704 58.160 56.400 0.093 0.000 0.801 58 E CB -0.056 29.712 29.700 0.113 0.000 0.750 58 E HN 0.370 nan 8.360 nan 0.000 0.452 59 T N 1.074 115.681 114.554 0.089 0.000 2.684 59 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 59 T C 2.150 176.919 174.700 0.116 0.000 1.036 59 T CA 1.236 63.396 62.100 0.101 0.000 1.148 59 T CB -0.300 68.614 68.868 0.077 0.000 0.863 59 T HN -0.022 nan 8.240 nan 0.000 0.436 60 V N 1.639 121.580 119.914 0.044 0.000 2.295 60 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 60 V C 2.638 178.812 176.094 0.133 0.000 1.049 60 V CA 1.714 63.998 62.300 -0.026 0.000 1.024 60 V CB -0.693 31.064 31.823 -0.110 0.000 0.648 60 V HN 0.527 nan 8.190 nan 0.000 0.447 61 Q N -0.845 119.035 119.800 0.133 0.000 2.167 61 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 61 Q C 2.196 178.283 176.000 0.144 0.000 0.970 61 Q CA 1.714 57.601 55.803 0.140 0.000 0.855 61 Q CB -0.274 28.517 28.738 0.089 0.000 0.911 61 Q HN 0.854 nan 8.270 nan 0.000 0.438 62 H N 0.858 119.972 119.070 0.073 0.000 2.387 62 H HA -0.029 4.527 4.556 0.000 0.000 0.299 62 H C 0.732 176.099 175.328 0.064 0.000 1.090 62 H CA 1.191 57.276 56.048 0.061 0.000 1.332 62 H CB 0.160 29.959 29.762 0.063 0.000 1.386 62 H HN 0.114 nan 8.280 nan 0.000 0.516 63 S N -0.800 114.947 115.700 0.078 0.000 2.610 63 S HA 0.117 4.587 4.470 -0.000 0.000 0.273 63 S C 0.257 174.883 174.600 0.044 0.000 1.274 63 S CA -0.338 57.878 58.200 0.026 0.000 1.023 63 S CB 1.658 64.925 63.200 0.111 0.000 0.962 63 S HN 0.398 nan 8.310 nan 0.000 0.523 64 D N 1.184 121.557 120.400 -0.045 0.000 2.725 64 D HA 0.146 4.786 4.640 -0.000 0.000 0.269 64 D C 0.034 176.320 176.300 -0.023 0.000 1.018 64 D CA 0.630 54.595 54.000 -0.057 0.000 0.956 64 D CB -0.051 40.674 40.800 -0.126 0.000 1.141 64 D HN 0.401 nan 8.370 nan 0.000 0.478 65 V N 2.413 122.264 119.914 -0.105 0.000 2.370 65 V HA 0.266 4.386 4.120 -0.000 0.000 0.279 65 V C -0.500 175.440 176.094 -0.255 0.000 1.029 65 V CA -0.659 61.508 62.300 -0.223 0.000 0.870 65 V CB 1.737 33.379 31.823 -0.302 0.000 0.984 65 V HN 0.017 nan 8.190 nan 0.000 0.451 66 L N 6.772 127.813 121.223 -0.303 0.000 2.316 66 L HA 0.613 4.953 4.340 -0.000 0.000 0.280 66 L C -0.835 175.835 176.870 -0.332 0.000 1.006 66 L CA 0.107 54.797 54.840 -0.250 0.000 0.836 66 L CB 0.771 42.698 42.059 -0.219 0.000 1.221 66 L HN 0.423 nan 8.230 nan 0.000 0.418 67 F N 5.328 125.133 119.950 -0.242 0.000 2.410 67 F HA 0.407 4.934 4.527 -0.000 0.000 0.348 67 F C 0.094 175.883 175.800 -0.018 0.000 1.106 67 F CA -0.351 57.560 58.000 -0.148 0.000 1.163 67 F CB 0.968 39.809 39.000 -0.263 0.000 1.129 67 F HN 0.236 nan 8.300 nan 0.000 0.516 68 L N 4.430 125.764 121.223 0.185 0.000 2.259 68 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 68 L C 0.333 177.322 176.870 0.197 0.000 1.051 68 L CA -0.505 54.422 54.840 0.146 0.000 0.824 68 L CB 0.837 42.938 42.059 0.070 0.000 1.206 68 L HN 0.770 nan 8.230 nan 0.000 0.429 69 A N 4.271 127.218 122.820 0.212 0.000 2.985 69 A HA 0.548 4.868 4.320 -0.000 0.000 0.303 69 A C -0.033 177.613 177.584 0.103 0.000 1.048 69 A CA -0.369 51.781 52.037 0.187 0.000 1.016 69 A CB 0.219 19.375 19.000 0.261 0.000 1.118 69 A HN 0.456 nan 8.150 nan 0.000 0.529 70 V N -3.520 116.436 119.914 0.069 0.000 3.103 70 V HA 0.637 4.757 4.120 -0.000 0.000 0.318 70 V C -0.362 175.736 176.094 0.007 0.000 1.114 70 V CA -1.501 60.811 62.300 0.020 0.000 1.020 70 V CB 1.264 33.080 31.823 -0.013 0.000 1.085 70 V HN 0.208 nan 8.190 nan 0.000 0.446 71 K N 1.740 122.123 120.400 -0.029 0.000 2.414 71 K HA 0.249 4.569 4.320 -0.000 0.000 0.272 71 K C -1.836 174.748 176.600 -0.028 0.000 0.993 71 K CA -1.693 54.594 56.287 -0.001 0.000 0.964 71 K CB 0.679 33.199 32.500 0.034 0.000 0.925 71 K HN 0.460 nan 8.250 nan 0.000 0.487 72 P HA -0.212 nan 4.420 nan 0.000 0.216 72 P C 1.126 178.467 177.300 0.068 0.000 1.154 72 P CA 1.582 64.728 63.100 0.075 0.000 0.865 72 P CB -0.087 31.679 31.700 0.109 0.000 0.789 73 H N -1.575 117.513 119.070 0.030 0.000 2.495 73 H HA 0.021 4.577 4.556 -0.000 0.000 0.287 73 H C 1.529 176.874 175.328 0.028 0.000 1.033 73 H CA 0.809 56.873 56.048 0.028 0.000 1.307 73 H CB -0.819 28.957 29.762 0.024 0.000 1.401 73 H HN 0.102 nan 8.280 nan 0.000 0.555 74 I N 1.269 121.563 120.570 -0.461 0.000 2.761 74 I HA -0.135 4.035 4.170 -0.000 0.000 0.261 74 I C 2.519 178.573 176.117 -0.105 0.000 1.198 74 I CA 0.117 61.242 61.300 -0.290 0.000 1.482 74 I CB -0.507 37.312 38.000 -0.302 0.000 1.100 74 I HN 0.164 nan 8.210 nan 0.000 0.445 75 I N 2.566 123.100 120.570 -0.061 0.000 2.118 75 I HA -0.204 3.966 4.170 -0.000 0.000 0.241 75 I C 0.049 176.168 176.117 0.004 0.000 1.070 75 I CA 2.100 63.392 61.300 -0.013 0.000 1.327 75 I CB -2.612 35.395 38.000 0.012 0.000 1.034 75 I HN 0.155 nan 8.210 nan 0.000 0.405 76 P HA -0.155 nan 4.420 nan 0.000 0.218 76 P C 2.276 179.595 177.300 0.031 0.000 1.148 76 P CA 1.542 64.663 63.100 0.034 0.000 0.822 76 P CB -0.400 31.327 31.700 0.044 0.000 0.784 77 F N 0.442 120.401 119.950 0.015 0.000 2.102 77 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 77 F C 2.551 178.354 175.800 0.005 0.000 1.105 77 F CA 1.257 59.265 58.000 0.013 0.000 1.239 77 F CB -2.155 36.845 39.000 0.001 0.000 0.991 77 F HN -0.059 nan 8.300 nan 0.000 0.474 78 I N -0.741 119.823 120.570 -0.010 0.000 2.546 78 I HA -0.085 4.085 4.170 -0.000 0.000 0.255 78 I C 1.960 178.057 176.117 -0.032 0.000 1.163 78 I CA 1.544 62.832 61.300 -0.020 0.000 1.457 78 I CB -1.171 36.816 38.000 -0.020 0.000 1.092 78 I HN 0.177 nan 8.210 nan 0.000 0.434 79 L N 0.735 121.950 121.223 -0.013 0.000 2.046 79 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 79 L C 2.292 179.157 176.870 -0.009 0.000 1.077 79 L CA 1.433 56.267 54.840 -0.011 0.000 0.747 79 L CB -0.951 41.130 42.059 0.037 0.000 0.896 79 L HN 0.261 nan 8.230 nan 0.000 0.432 80 D N -0.144 120.286 120.400 0.050 0.000 2.104 80 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 80 D C 2.025 178.320 176.300 -0.009 0.000 0.994 80 D CA 1.283 55.342 54.000 0.099 0.000 0.830 80 D CB -0.061 40.799 40.800 0.099 0.000 0.959 80 D HN 0.374 nan 8.370 nan 0.000 0.452 81 E N 0.089 120.268 120.200 -0.035 0.000 2.031 81 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 81 E C 1.661 178.183 176.600 -0.129 0.000 0.994 81 E CA 1.151 57.518 56.400 -0.054 0.000 0.800 81 E CB 0.071 29.753 29.700 -0.029 0.000 0.752 81 E HN 0.317 nan 8.360 nan 0.000 0.447 82 I N -2.266 118.203 120.570 -0.167 0.000 3.976 82 I HA 0.361 4.531 4.170 -0.000 0.000 0.337 82 I C 1.695 177.603 176.117 -0.348 0.000 1.359 82 I CA 0.223 61.400 61.300 -0.205 0.000 1.098 82 I CB 0.134 38.052 38.000 -0.136 0.000 1.027 82 I HN 0.026 nan 8.210 nan 0.000 0.394 83 G N 1.453 109.910 108.800 -0.571 0.000 2.469 83 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 83 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 83 G C 1.645 175.917 174.900 -1.046 0.000 1.136 83 G CA 0.922 45.459 45.100 -0.939 0.000 0.759 83 G HN 0.601 nan 8.290 nan 0.000 0.562 84 A N 0.378 122.580 122.820 -1.031 0.000 2.119 84 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 84 A C 1.828 179.311 177.584 -0.168 0.000 1.153 84 A CA 1.686 53.482 52.037 -0.401 0.000 0.692 84 A CB -0.067 18.833 19.000 -0.168 0.000 0.799 84 A HN 0.312 nan 8.150 nan 0.000 0.458 85 D N -0.325 119.964 120.400 -0.184 0.000 2.360 85 D HA 0.109 4.749 4.640 -0.000 0.000 0.210 85 D C 0.212 176.504 176.300 -0.013 0.000 1.047 85 D CA -0.024 53.932 54.000 -0.073 0.000 0.854 85 D CB 0.171 40.926 40.800 -0.075 0.000 0.936 85 D HN 0.232 nan 8.370 nan 0.000 0.514 86 I N 2.593 123.125 120.570 -0.063 0.000 2.598 86 I HA -0.000 4.170 4.170 -0.000 0.000 0.284 86 I C 1.039 177.260 176.117 0.174 0.000 1.140 86 I CA 0.373 61.698 61.300 0.041 0.000 1.420 86 I CB 0.290 38.265 38.000 -0.042 0.000 1.387 86 I HN -0.181 nan 8.210 nan 0.000 0.553 87 E N 4.862 125.291 120.200 0.382 0.000 2.254 87 E HA 0.193 4.543 4.350 -0.000 0.000 0.258 87 E C 0.246 176.857 176.600 0.018 0.000 1.033 87 E CA -0.665 55.780 56.400 0.075 0.000 0.893 87 E CB 1.093 30.723 29.700 -0.116 0.000 1.204 87 E HN 0.379 nan 8.360 nan 0.000 0.425 88 D N 0.603 120.978 120.400 -0.042 0.000 2.178 88 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 88 D C 1.824 178.077 176.300 -0.078 0.000 0.980 88 D CA 1.055 55.028 54.000 -0.045 0.000 0.842 88 D CB -0.087 40.685 40.800 -0.047 0.000 0.948 88 D HN 0.432 nan 8.370 nan 0.000 0.472 89 R N 0.202 120.606 120.500 -0.161 0.000 2.189 89 R HA -0.038 4.302 4.340 -0.000 0.000 0.223 89 R C 0.358 176.547 176.300 -0.184 0.000 1.092 89 R CA 0.531 56.513 56.100 -0.197 0.000 0.989 89 R CB -0.724 29.415 30.300 -0.268 0.000 0.876 89 R HN 0.234 nan 8.270 nan 0.000 0.457 90 H N 0.439 119.467 119.070 -0.071 0.000 2.803 90 H HA 0.233 4.789 4.556 0.000 0.000 0.330 90 H C -0.392 174.880 175.328 -0.094 0.000 1.057 90 H CA -0.305 55.690 56.048 -0.088 0.000 1.458 90 H CB 0.987 30.701 29.762 -0.079 0.000 1.470 90 H HN 0.064 nan 8.280 nan 0.000 0.560 91 I N 4.212 124.790 120.570 0.013 0.000 2.330 91 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 91 I C -0.546 175.492 176.117 -0.132 0.000 1.001 91 I CA -0.647 60.611 61.300 -0.070 0.000 1.193 91 I CB 1.311 39.232 38.000 -0.133 0.000 1.345 91 I HN 0.282 nan 8.210 nan 0.000 0.461 92 V N 7.698 127.545 119.914 -0.111 0.000 2.364 92 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 92 V C 0.065 176.063 176.094 -0.159 0.000 1.036 92 V CA -0.541 61.673 62.300 -0.144 0.000 0.880 92 V CB 1.573 33.343 31.823 -0.089 0.000 0.991 92 V HN 0.398 nan 8.190 nan 0.000 0.460 93 V N 4.343 124.104 119.914 -0.255 0.000 2.313 93 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 93 V C 0.403 176.465 176.094 -0.053 0.000 1.017 93 V CA -0.257 61.905 62.300 -0.231 0.000 0.823 93 V CB 1.518 33.000 31.823 -0.568 0.000 1.010 93 V HN 0.832 nan 8.190 nan 0.000 0.443 94 S N 3.392 119.103 115.700 0.019 0.000 2.465 94 S HA 0.159 4.629 4.470 -0.000 0.000 0.279 94 S C 0.800 175.475 174.600 0.126 0.000 1.201 94 S CA -0.491 57.753 58.200 0.073 0.000 1.053 94 S CB 0.390 63.622 63.200 0.054 0.000 0.953 94 S HN 0.845 nan 8.310 nan 0.000 0.488 95 C N 4.487 123.889 119.300 0.170 0.000 2.791 95 C HA 0.493 4.953 4.460 -0.000 0.000 0.270 95 C C 1.451 176.511 174.990 0.118 0.000 1.257 95 C CA -0.475 58.647 59.018 0.172 0.000 1.699 95 C CB -1.832 26.041 27.740 0.222 0.000 1.904 95 C HN 0.939 nan 8.230 nan 0.000 0.603 96 A N 1.464 124.344 122.820 0.099 0.000 2.488 96 A HA 0.536 4.856 4.320 -0.000 0.000 0.249 96 A C 0.690 178.316 177.584 0.070 0.000 1.083 96 A CA 0.303 52.387 52.037 0.077 0.000 0.768 96 A CB 0.103 19.142 19.000 0.064 0.000 1.017 96 A HN 0.682 nan 8.150 nan 0.000 0.496 97 A N 2.079 124.938 122.820 0.065 0.000 2.548 97 A HA 0.464 4.784 4.320 -0.000 0.000 0.247 97 A C 1.746 179.364 177.584 0.056 0.000 1.067 97 A CA 0.868 52.940 52.037 0.058 0.000 0.757 97 A CB -0.775 18.257 19.000 0.054 0.000 0.996 97 A HN 2.756 nan 8.150 nan 0.000 0.504 98 G N 1.262 110.093 108.800 0.051 0.000 2.304 98 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 98 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 98 G C 0.396 175.323 174.900 0.045 0.000 1.014 98 G CA 0.250 45.377 45.100 0.046 0.000 0.619 98 G HN 1.519 nan 8.290 nan 0.000 0.525 99 V N 3.267 123.211 119.914 0.050 0.000 2.470 99 V HA 0.479 4.599 4.120 -0.000 0.000 0.276 99 V C 1.276 177.396 176.094 0.043 0.000 1.040 99 V CA 0.427 62.756 62.300 0.047 0.000 1.008 99 V CB 0.867 32.719 31.823 0.049 0.000 0.990 99 V HN 0.785 nan 8.190 nan 0.000 0.477 100 T N 2.736 117.313 114.554 0.038 0.000 2.910 100 T HA 0.424 4.774 4.350 -0.000 0.000 0.293 100 T C 1.307 176.027 174.700 0.033 0.000 1.015 100 T CA -0.545 61.575 62.100 0.033 0.000 1.094 100 T CB 0.860 69.745 68.868 0.027 0.000 0.968 100 T HN 0.355 nan 8.240 nan 0.000 0.521 101 I N 1.600 122.188 120.570 0.030 0.000 2.151 101 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 101 I C 2.964 179.099 176.117 0.029 0.000 1.080 101 I CA 1.762 63.079 61.300 0.028 0.000 1.339 101 I CB -0.670 37.342 38.000 0.020 0.000 1.039 101 I HN 0.863 nan 8.210 nan 0.000 0.409 102 S N 0.638 116.352 115.700 0.023 0.000 2.365 102 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 102 S C 2.276 176.896 174.600 0.034 0.000 1.039 102 S CA 2.340 60.555 58.200 0.024 0.000 1.033 102 S CB -0.393 62.818 63.200 0.018 0.000 0.887 102 S HN 0.651 nan 8.310 nan 0.000 0.447 103 S N 0.818 116.539 115.700 0.034 0.000 2.383 103 S HA -0.003 4.467 4.470 -0.000 0.000 0.227 103 S C 1.844 176.472 174.600 0.047 0.000 1.026 103 S CA 1.251 59.474 58.200 0.039 0.000 0.981 103 S CB -0.752 62.471 63.200 0.038 0.000 0.818 103 S HN 0.610 nan 8.310 nan 0.000 0.472 104 I N 1.870 122.468 120.570 0.047 0.000 2.233 104 I HA -0.095 4.075 4.170 -0.000 0.000 0.243 104 I C 2.845 179.002 176.117 0.066 0.000 1.093 104 I CA 1.453 62.784 61.300 0.051 0.000 1.380 104 I CB -0.392 37.633 38.000 0.042 0.000 1.067 104 I HN 0.323 nan 8.210 nan 0.000 0.413 105 E N 0.829 121.069 120.200 0.068 0.000 2.110 105 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 105 E C 2.108 178.760 176.600 0.086 0.000 0.988 105 E CA 0.993 57.448 56.400 0.092 0.000 0.804 105 E CB -0.068 29.693 29.700 0.103 0.000 0.745 105 E HN 0.344 nan 8.360 nan 0.000 0.458 106 K N 1.167 121.606 120.400 0.065 0.000 2.032 106 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 106 K C 2.038 178.671 176.600 0.054 0.000 1.048 106 K CA 1.171 57.489 56.287 0.050 0.000 0.927 106 K CB 0.185 32.708 32.500 0.038 0.000 0.712 106 K HN -0.114 nan 8.250 nan 0.000 0.441 107 K N 0.678 121.126 120.400 0.079 0.000 2.001 107 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 107 K C 2.207 178.939 176.600 0.219 0.000 1.048 107 K CA 1.184 57.546 56.287 0.125 0.000 0.932 107 K CB -0.290 32.289 32.500 0.132 0.000 0.715 107 K HN 0.247 nan 8.250 nan 0.000 0.437 108 L N 0.846 122.189 121.223 0.200 0.000 2.141 108 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 108 L C 2.272 179.286 176.870 0.241 0.000 1.094 108 L CA 0.728 55.727 54.840 0.265 0.000 0.763 108 L CB -0.300 41.838 42.059 0.132 0.000 0.908 108 L HN 0.054 nan 8.230 nan 0.000 0.437 109 S N 0.021 115.792 115.700 0.119 0.000 2.474 109 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 109 S C 2.105 176.694 174.600 -0.018 0.000 0.997 109 S CA 0.897 59.127 58.200 0.050 0.000 0.949 109 S CB -0.103 63.126 63.200 0.048 0.000 0.766 109 S HN 0.479 nan 8.310 nan 0.000 0.517 110 A N 0.127 122.888 122.820 -0.099 0.000 2.070 110 A HA 0.032 4.352 4.320 -0.000 0.000 0.220 110 A C 1.528 178.838 177.584 -0.458 0.000 1.159 110 A CA 1.126 52.962 52.037 -0.335 0.000 0.656 110 A CB -0.465 18.212 19.000 -0.539 0.000 0.800 110 A HN 0.524 nan 8.150 nan 0.000 0.453 111 F N -0.823 119.122 119.950 -0.008 0.000 2.399 111 F HA 0.271 4.798 4.527 -0.000 0.000 0.282 111 F C 1.189 176.980 175.800 -0.015 0.000 1.027 111 F CA 0.201 58.196 58.000 -0.009 0.000 1.333 111 F CB 0.107 39.105 39.000 -0.005 0.000 1.132 111 F HN -0.105 nan 8.300 nan 0.000 0.590 112 R N 1.072 121.675 120.500 0.172 0.000 2.750 112 R HA 0.295 4.635 4.340 -0.000 0.000 0.281 112 R C -2.170 174.130 176.300 -0.000 0.000 0.972 112 R CA -1.800 54.337 56.100 0.061 0.000 0.912 112 R CB 0.893 31.221 30.300 0.047 0.000 1.187 112 R HN -0.111 nan 8.270 nan 0.000 0.464 113 P HA -0.038 nan 4.420 nan 0.000 0.221 113 P C 0.253 177.388 177.300 -0.275 0.000 1.150 113 P CA 0.930 63.966 63.100 -0.107 0.000 0.800 113 P CB 0.444 32.091 31.700 -0.088 0.000 0.787 114 A N 0.418 123.044 122.820 -0.323 0.000 3.214 114 A HA 0.442 4.762 4.320 -0.000 0.000 0.304 114 A C -2.466 174.937 177.584 -0.302 0.000 0.969 114 A CA -1.347 50.284 52.037 -0.676 0.000 0.986 114 A CB -0.113 18.617 19.000 -0.450 0.000 1.073 114 A HN 0.041 nan 8.150 nan 0.000 0.487 115 P HA 0.149 nan 4.420 nan 0.000 0.267 115 P C -0.546 176.819 177.300 0.108 0.000 1.205 115 P CA 0.205 63.321 63.100 0.027 0.000 0.765 115 P CB 0.536 32.274 31.700 0.063 0.000 0.828 116 R N 2.058 122.601 120.500 0.072 0.000 2.220 116 R HA 0.415 4.755 4.340 -0.000 0.000 0.340 116 R C -0.432 175.888 176.300 0.034 0.000 1.076 116 R CA -0.500 55.642 56.100 0.070 0.000 0.920 116 R CB 0.515 30.834 30.300 0.032 0.000 1.062 116 R HN 0.275 nan 8.270 nan 0.000 0.469 117 V N 5.733 125.674 119.914 0.044 0.000 2.487 117 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 117 V C -0.043 176.059 176.094 0.014 0.000 1.028 117 V CA -0.692 61.620 62.300 0.020 0.000 0.860 117 V CB 1.917 33.764 31.823 0.040 0.000 0.991 117 V HN 0.635 nan 8.190 nan 0.000 0.427 118 I N 4.505 125.072 120.570 -0.006 0.000 2.509 118 I HA 0.568 4.738 4.170 -0.000 0.000 0.293 118 I C -0.052 176.090 176.117 0.041 0.000 1.020 118 I CA -0.664 60.652 61.300 0.026 0.000 1.088 118 I CB 2.060 40.054 38.000 -0.010 0.000 1.267 118 I HN 0.541 nan 8.210 nan 0.000 0.430 119 R N 5.091 125.640 120.500 0.081 0.000 2.407 119 R HA 0.644 4.984 4.340 -0.000 0.000 0.303 119 R C -1.336 175.045 176.300 0.136 0.000 0.981 119 R CA -0.303 55.850 56.100 0.089 0.000 0.905 119 R CB 1.647 31.988 30.300 0.068 0.000 1.099 119 R HN 0.793 nan 8.270 nan 0.000 0.459 120 C N 5.627 125.011 119.300 0.141 0.000 2.626 120 C HA 0.727 5.187 4.460 -0.000 0.000 0.310 120 C C -1.244 173.829 174.990 0.140 0.000 1.191 120 C CA -0.815 58.309 59.018 0.177 0.000 1.517 120 C CB 1.549 29.419 27.740 0.218 0.000 2.102 120 C HN 0.907 nan 8.230 nan 0.000 0.479 121 M N 5.022 124.698 119.600 0.128 0.000 2.259 121 M HA 0.644 5.124 4.480 -0.000 0.000 0.304 121 M C -0.200 176.160 176.300 0.099 0.000 1.019 121 M CA 0.214 55.573 55.300 0.099 0.000 0.922 121 M CB 1.395 34.040 32.600 0.075 0.000 1.600 121 M HN 0.967 nan 8.290 nan 0.000 0.433 122 T N 2.640 117.242 114.554 0.081 0.000 2.604 122 T HA 0.905 5.255 4.350 -0.000 0.000 0.267 122 T C -1.415 173.302 174.700 0.028 0.000 0.923 122 T CA -0.456 61.681 62.100 0.062 0.000 1.077 122 T CB 0.993 69.895 68.868 0.057 0.000 1.392 122 T HN 0.894 nan 8.240 nan 0.000 0.531 123 N N -1.347 117.356 118.700 0.006 0.000 2.825 123 N HA 0.240 4.980 4.740 -0.000 0.000 0.253 123 N C 0.614 176.111 175.510 -0.021 0.000 1.426 123 N CA 0.051 53.094 53.050 -0.012 0.000 0.851 123 N CB 0.358 38.830 38.487 -0.026 0.000 1.470 123 N HN 0.590 nan 8.380 nan 0.000 0.517 124 T N -4.164 110.389 114.554 -0.002 0.000 2.915 124 T HA 0.051 4.401 4.350 -0.000 0.000 0.269 124 T C -1.210 173.494 174.700 0.007 0.000 1.071 124 T CA 1.123 63.230 62.100 0.011 0.000 1.132 124 T CB -1.297 67.617 68.868 0.077 0.000 0.878 124 T HN 0.393 nan 8.240 nan 0.000 0.479 125 P HA 0.010 nan 4.420 nan 0.000 0.234 125 P C 1.759 179.045 177.300 -0.022 0.000 1.162 125 P CA 0.486 63.595 63.100 0.015 0.000 0.759 125 P CB -0.619 31.089 31.700 0.014 0.000 0.813 126 V N -2.275 117.603 119.914 -0.061 0.000 2.546 126 V HA -0.261 3.859 4.120 -0.000 0.000 0.254 126 V C 2.158 178.161 176.094 -0.151 0.000 1.076 126 V CA 2.154 64.383 62.300 -0.118 0.000 1.087 126 V CB -2.152 29.548 31.823 -0.205 0.000 0.674 126 V HN 0.184 nan 8.190 nan 0.000 0.470 127 V N 0.575 120.405 119.914 -0.140 0.000 2.594 127 V HA -0.099 4.021 4.120 -0.000 0.000 0.253 127 V C 2.159 178.199 176.094 -0.089 0.000 1.069 127 V CA 2.042 64.249 62.300 -0.154 0.000 1.082 127 V CB -1.119 30.637 31.823 -0.112 0.000 0.680 127 V HN 0.768 nan 8.190 nan 0.000 0.469 128 V N -3.013 116.876 119.914 -0.041 0.000 3.177 128 V HA 0.501 4.621 4.120 -0.000 0.000 0.342 128 V C 1.045 177.135 176.094 -0.007 0.000 1.379 128 V CA -0.098 62.194 62.300 -0.014 0.000 1.191 128 V CB -1.016 30.814 31.823 0.013 0.000 1.167 128 V HN 0.613 nan 8.190 nan 0.000 0.471 129 R N 0.406 120.892 120.500 -0.023 0.000 3.641 129 R HA -0.145 4.195 4.340 -0.000 0.000 0.286 129 R C -0.070 176.244 176.300 0.024 0.000 1.153 129 R CA 1.058 57.157 56.100 -0.001 0.000 0.775 129 R CB -1.444 28.864 30.300 0.014 0.000 1.215 129 R HN 0.648 nan 8.270 nan 0.000 0.474 130 E N -0.312 119.901 120.200 0.022 0.000 3.306 130 E HA 0.151 4.501 4.350 -0.000 0.000 0.197 130 E C 0.763 177.388 176.600 0.042 0.000 0.980 130 E CA 0.356 56.781 56.400 0.042 0.000 1.259 130 E CB 0.910 30.631 29.700 0.035 0.000 1.112 130 E HN 0.445 nan 8.360 nan 0.000 0.458 131 G N 0.705 109.528 108.800 0.039 0.000 2.667 131 G HA2 0.401 4.361 3.960 -0.000 0.000 0.250 131 G HA3 0.401 4.361 3.960 -0.000 0.000 0.250 131 G C -0.292 174.673 174.900 0.109 0.000 1.212 131 G CA -0.045 45.082 45.100 0.044 0.000 0.874 131 G HN 0.180 nan 8.290 nan 0.000 0.561 132 A N 0.424 123.312 122.820 0.114 0.000 2.310 132 A HA 0.722 5.042 4.320 -0.000 0.000 0.304 132 A C -0.078 177.613 177.584 0.177 0.000 1.231 132 A CA -0.468 51.697 52.037 0.212 0.000 0.799 132 A CB 1.280 20.366 19.000 0.143 0.000 1.162 132 A HN 0.650 nan 8.150 nan 0.000 0.486 133 T N 1.977 116.642 114.554 0.186 0.000 2.861 133 T HA 0.647 4.997 4.350 -0.000 0.000 0.287 133 T C -0.184 174.578 174.700 0.103 0.000 1.003 133 T CA -0.417 61.757 62.100 0.124 0.000 0.977 133 T CB 1.445 70.378 68.868 0.107 0.000 0.996 133 T HN 1.400 nan 8.240 nan 0.000 0.448 134 V N 1.276 121.262 119.914 0.121 0.000 3.001 134 V HA 0.986 5.106 4.120 -0.000 0.000 0.314 134 V C -1.553 174.637 176.094 0.160 0.000 1.099 134 V CA -1.267 61.081 62.300 0.079 0.000 0.989 134 V CB 1.611 33.457 31.823 0.039 0.000 1.040 134 V HN 0.959 nan 8.190 nan 0.000 0.434 135 Y N 0.927 121.231 120.300 0.007 0.000 2.571 135 Y HA 0.975 5.525 4.550 -0.000 0.000 0.341 135 Y C -0.575 175.327 175.900 0.004 0.000 1.076 135 Y CA -0.832 57.276 58.100 0.013 0.000 1.029 135 Y CB 1.495 39.962 38.460 0.013 0.000 1.308 135 Y HN 1.132 nan 8.280 nan 0.000 0.461 136 A N 1.801 124.666 122.820 0.074 0.000 2.371 136 A HA 0.707 5.027 4.320 -0.000 0.000 0.311 136 A C -0.425 177.232 177.584 0.122 0.000 1.068 136 A CA -0.500 51.544 52.037 0.012 0.000 0.744 136 A CB 0.862 19.856 19.000 -0.010 0.000 1.239 136 A HN 1.057 nan 8.150 nan 0.000 0.435 137 T N 0.531 115.147 114.554 0.104 0.000 2.856 137 T HA 0.605 4.955 4.350 -0.000 0.000 0.292 137 T C 0.700 175.417 174.700 0.029 0.000 0.980 137 T CA 0.122 62.278 62.100 0.093 0.000 1.091 137 T CB 1.327 70.252 68.868 0.096 0.000 0.936 137 T HN 1.136 nan 8.240 nan 0.000 0.503 138 G N 1.401 110.211 108.800 0.017 0.000 2.588 138 G HA2 0.366 4.325 3.960 -0.000 0.000 0.278 138 G HA3 0.366 4.325 3.960 -0.000 0.000 0.278 138 G C 1.028 175.879 174.900 -0.081 0.000 1.307 138 G CA -0.423 44.665 45.100 -0.021 0.000 1.016 138 G HN 0.760 nan 8.290 nan 0.000 0.503 139 T N 0.143 114.584 114.554 -0.188 0.000 2.699 139 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 139 T C 1.532 175.970 174.700 -0.436 0.000 1.036 139 T CA 1.688 63.561 62.100 -0.380 0.000 1.147 139 T CB -0.251 68.232 68.868 -0.642 0.000 0.862 139 T HN 0.570 nan 8.240 nan 0.000 0.446 140 H N -0.048 119.027 119.070 0.008 0.000 2.652 140 H HA 0.581 5.137 4.556 -0.000 0.000 0.274 140 H C 0.844 176.172 175.328 0.001 0.000 1.021 140 H CA -0.280 55.771 56.048 0.005 0.000 1.187 140 H CB -0.079 29.686 29.762 0.006 0.000 1.505 140 H HN 0.295 nan 8.280 nan 0.000 0.530 141 A N 2.138 124.994 122.820 0.060 0.000 2.491 141 A HA 0.193 4.513 4.320 -0.000 0.000 0.261 141 A C 0.707 178.307 177.584 0.027 0.000 1.101 141 A CA -0.254 51.805 52.037 0.037 0.000 0.772 141 A CB 0.158 19.173 19.000 0.026 0.000 1.043 141 A HN 0.219 nan 8.150 nan 0.000 0.501 142 Q N 1.444 121.256 119.800 0.020 0.000 2.492 142 Q HA 0.150 4.490 4.340 -0.000 0.000 0.238 142 Q C 1.647 177.653 176.000 0.009 0.000 1.045 142 Q CA 0.090 55.900 55.803 0.012 0.000 0.934 142 Q CB 0.982 29.722 28.738 0.003 0.000 1.276 142 Q HN 0.665 nan 8.270 nan 0.000 0.521 143 V N 0.607 120.527 119.914 0.009 0.000 2.332 143 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 143 V C 2.188 178.285 176.094 0.005 0.000 1.055 143 V CA 1.945 64.253 62.300 0.013 0.000 1.038 143 V CB -0.496 31.333 31.823 0.010 0.000 0.651 143 V HN 0.763 nan 8.190 nan 0.000 0.450 144 E N -0.166 120.029 120.200 -0.009 0.000 2.338 144 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 144 E C 1.829 178.404 176.600 -0.042 0.000 1.007 144 E CA 0.747 57.133 56.400 -0.023 0.000 0.849 144 E CB -0.299 29.384 29.700 -0.027 0.000 0.774 144 E HN 0.632 nan 8.360 nan 0.000 0.506 145 D N 0.041 120.418 120.400 -0.038 0.000 2.097 145 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 145 D C 1.979 178.224 176.300 -0.091 0.000 0.984 145 D CA 1.446 55.408 54.000 -0.064 0.000 0.826 145 D CB -0.610 40.164 40.800 -0.045 0.000 0.973 145 D HN 0.292 nan 8.370 nan 0.000 0.460 146 G N 0.451 109.230 108.800 -0.035 0.000 2.418 146 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 146 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 146 G C 1.994 176.840 174.900 -0.091 0.000 1.158 146 G CA 0.516 45.609 45.100 -0.012 0.000 0.771 146 G HN 0.145 nan 8.290 nan 0.000 0.545 147 R N -0.530 119.946 120.500 -0.040 0.000 2.075 147 R HA 0.049 4.389 4.340 -0.000 0.000 0.232 147 R C 2.570 178.814 176.300 -0.093 0.000 1.126 147 R CA 1.157 57.232 56.100 -0.043 0.000 0.963 147 R CB -1.214 29.073 30.300 -0.022 0.000 0.858 147 R HN 0.421 nan 8.270 nan 0.000 0.435 148 L N 0.532 121.690 121.223 -0.109 0.000 2.012 148 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 148 L C 2.093 178.858 176.870 -0.175 0.000 1.073 148 L CA 2.021 56.785 54.840 -0.127 0.000 0.748 148 L CB -0.600 41.385 42.059 -0.123 0.000 0.891 148 L HN 0.193 nan 8.230 nan 0.000 0.431 149 M N -0.884 118.561 119.600 -0.258 0.000 2.175 149 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 149 M C 2.245 178.330 176.300 -0.358 0.000 1.063 149 M CA 1.570 56.662 55.300 -0.346 0.000 1.119 149 M CB -1.239 31.067 32.600 -0.491 0.000 1.377 149 M HN 0.432 nan 8.290 nan 0.000 0.415 150 E N 0.391 120.360 120.200 -0.385 0.000 2.077 150 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 150 E C 2.034 178.587 176.600 -0.079 0.000 0.989 150 E CA 1.186 57.479 56.400 -0.179 0.000 0.800 150 E CB 0.115 29.808 29.700 -0.011 0.000 0.746 150 E HN 0.559 nan 8.360 nan 0.000 0.452 151 Q N 0.036 119.789 119.800 -0.079 0.000 2.061 151 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 151 Q C 2.333 178.309 176.000 -0.039 0.000 0.984 151 Q CA 1.369 57.142 55.803 -0.049 0.000 0.846 151 Q CB -0.180 28.523 28.738 -0.058 0.000 0.902 151 Q HN 0.269 nan 8.270 nan 0.000 0.421 152 L N 0.393 121.574 121.223 -0.069 0.000 1.994 152 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 152 L C 1.908 178.846 176.870 0.112 0.000 1.071 152 L CA 1.648 56.446 54.840 -0.070 0.000 0.745 152 L CB -0.434 41.530 42.059 -0.159 0.000 0.892 152 L HN 0.219 nan 8.230 nan 0.000 0.431 153 L N -1.009 120.289 121.223 0.125 0.000 2.313 153 L HA -0.023 4.317 4.340 -0.000 0.000 0.214 153 L C 2.378 179.321 176.870 0.120 0.000 1.119 153 L CA 1.108 56.069 54.840 0.201 0.000 0.809 153 L CB -1.268 40.883 42.059 0.153 0.000 0.933 153 L HN 0.316 nan 8.230 nan 0.000 0.449 154 S N 0.043 115.778 115.700 0.059 0.000 2.447 154 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 154 S C 2.057 176.698 174.600 0.069 0.000 1.006 154 S CA 1.136 59.361 58.200 0.040 0.000 0.957 154 S CB -0.049 63.157 63.200 0.009 0.000 0.773 154 S HN 0.620 nan 8.310 nan 0.000 0.507 155 S N 1.349 117.107 115.700 0.096 0.000 2.474 155 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 155 S C 1.397 176.065 174.600 0.113 0.000 0.997 155 S CA 0.807 59.069 58.200 0.105 0.000 0.949 155 S CB -0.422 62.851 63.200 0.121 0.000 0.766 155 S HN 0.491 nan 8.310 nan 0.000 0.517 156 V N -3.071 116.913 119.914 0.116 0.000 3.276 156 V HA 0.793 4.913 4.120 -0.000 0.000 0.319 156 V C 0.683 176.803 176.094 0.043 0.000 1.427 156 V CA -0.087 62.243 62.300 0.049 0.000 1.102 156 V CB -0.508 31.293 31.823 -0.038 0.000 1.020 156 V HN 0.739 nan 8.190 nan 0.000 0.456 157 G N 0.256 109.101 108.800 0.075 0.000 2.339 157 G HA2 0.204 4.164 3.960 -0.000 0.000 0.275 157 G HA3 0.204 4.164 3.960 -0.000 0.000 0.275 157 G C -1.191 173.797 174.900 0.147 0.000 1.323 157 G CA -0.347 44.816 45.100 0.105 0.000 0.927 157 G HN 0.387 nan 8.290 nan 0.000 0.486 158 F N 0.713 120.684 119.950 0.036 0.000 2.529 158 F HA 0.584 5.111 4.527 -0.000 0.000 0.365 158 F C 0.510 176.349 175.800 0.066 0.000 1.102 158 F CA -0.063 57.962 58.000 0.041 0.000 1.271 158 F CB 0.814 39.828 39.000 0.025 0.000 1.120 158 F HN 0.654 nan 8.300 nan 0.000 0.579 159 C N 6.011 124.853 119.300 -0.763 0.000 2.701 159 C HA 0.732 5.192 4.460 -0.000 0.000 0.336 159 C C -0.738 173.839 174.990 -0.688 0.000 1.123 159 C CA -0.071 58.626 59.018 -0.536 0.000 1.326 159 C CB 0.876 28.544 27.740 -0.120 0.000 1.833 159 C HN 1.050 nan 8.230 nan 0.000 0.473 160 T N 3.011 117.290 114.554 -0.459 0.000 2.894 160 T HA 0.403 4.753 4.350 -0.000 0.000 0.309 160 T C -1.295 173.193 174.700 -0.353 0.000 1.208 160 T CA -0.238 61.679 62.100 -0.306 0.000 1.016 160 T CB 1.678 70.381 68.868 -0.275 0.000 1.192 160 T HN 0.888 nan 8.240 nan 0.000 0.491 161 E N 1.827 121.715 120.200 -0.520 0.000 2.354 161 E HA 0.523 4.873 4.350 -0.000 0.000 0.269 161 E C -0.359 176.005 176.600 -0.393 0.000 1.036 161 E CA -0.566 55.319 56.400 -0.859 0.000 0.876 161 E CB 0.720 30.029 29.700 -0.652 0.000 1.009 161 E HN 0.507 nan 8.360 nan 0.000 0.416 162 V N 0.671 120.380 119.914 -0.342 0.000 3.102 162 V HA 0.467 4.587 4.120 -0.000 0.000 0.312 162 V C -0.443 175.573 176.094 -0.129 0.000 1.135 162 V CA -1.173 61.029 62.300 -0.163 0.000 1.022 162 V CB 1.797 33.565 31.823 -0.092 0.000 1.056 162 V HN 0.586 nan 8.190 nan 0.000 0.436 163 E N 1.147 121.302 120.200 -0.075 0.000 2.413 163 E HA 0.041 4.391 4.350 -0.000 0.000 0.263 163 E C 0.858 177.436 176.600 -0.036 0.000 1.015 163 E CA 0.533 56.904 56.400 -0.049 0.000 0.916 163 E CB 1.106 30.788 29.700 -0.031 0.000 0.947 163 E HN 0.948 nan 8.360 nan 0.000 0.440 164 E N 1.938 122.124 120.200 -0.024 0.000 2.160 164 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 164 E C 0.848 177.448 176.600 -0.000 0.000 0.991 164 E CA 1.394 57.790 56.400 -0.008 0.000 0.810 164 E CB 0.201 29.901 29.700 0.000 0.000 0.742 164 E HN 0.459 nan 8.360 nan 0.000 0.466 165 D N -0.066 120.333 120.400 -0.003 0.000 2.378 165 D HA -0.169 4.471 4.640 -0.000 0.000 0.222 165 D C 1.694 177.997 176.300 0.004 0.000 0.980 165 D CA 0.587 54.588 54.000 0.002 0.000 0.907 165 D CB -0.315 40.485 40.800 0.000 0.000 0.899 165 D HN 0.329 nan 8.370 nan 0.000 0.527 166 L N -0.286 120.938 121.223 0.002 0.000 2.509 166 L HA 0.198 4.538 4.340 -0.000 0.000 0.222 166 L C 2.212 179.090 176.870 0.015 0.000 1.123 166 L CA 0.049 54.893 54.840 0.007 0.000 0.856 166 L CB -0.096 41.964 42.059 0.001 0.000 0.985 166 L HN 0.003 nan 8.230 nan 0.000 0.456 167 I N 0.061 120.641 120.570 0.017 0.000 2.315 167 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 167 I C 1.949 178.086 176.117 0.033 0.000 1.117 167 I CA 0.982 62.298 61.300 0.028 0.000 1.404 167 I CB -0.263 37.757 38.000 0.033 0.000 1.071 167 I HN 0.239 nan 8.210 nan 0.000 0.419 168 D N 1.419 121.836 120.400 0.029 0.000 2.123 168 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 168 D C 2.263 178.582 176.300 0.033 0.000 0.992 168 D CA 1.636 55.655 54.000 0.032 0.000 0.833 168 D CB -0.140 40.677 40.800 0.028 0.000 0.954 168 D HN 0.359 nan 8.370 nan 0.000 0.455 169 A N 0.530 123.367 122.820 0.029 0.000 1.930 169 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 169 A C 2.521 180.126 177.584 0.035 0.000 1.175 169 A CA 0.921 52.975 52.037 0.029 0.000 0.627 169 A CB -0.616 18.397 19.000 0.022 0.000 0.815 169 A HN 0.139 nan 8.150 nan 0.000 0.443 170 V N 0.071 120.006 119.914 0.035 0.000 2.343 170 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 170 V C 2.734 178.851 176.094 0.037 0.000 1.051 170 V CA 2.458 64.782 62.300 0.040 0.000 1.036 170 V CB -1.363 30.488 31.823 0.047 0.000 0.654 170 V HN 0.619 nan 8.190 nan 0.000 0.451 171 T N 0.575 115.152 114.554 0.037 0.000 2.665 171 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 171 T C 1.915 176.632 174.700 0.029 0.000 1.035 171 T CA 1.716 63.834 62.100 0.031 0.000 1.151 171 T CB -0.751 68.139 68.868 0.037 0.000 0.862 171 T HN 0.626 nan 8.240 nan 0.000 0.438 172 G N 0.582 109.413 108.800 0.051 0.000 2.432 172 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.219 172 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.219 172 G C 1.417 176.398 174.900 0.135 0.000 1.135 172 G CA 0.639 45.795 45.100 0.093 0.000 0.767 172 G HN 0.375 nan 8.290 nan 0.000 0.550 173 L N 0.997 122.268 121.223 0.080 0.000 2.208 173 L HA 0.205 4.545 4.340 -0.000 0.000 0.196 173 L C 2.941 179.817 176.870 0.011 0.000 1.130 173 L CA 2.446 57.336 54.840 0.083 0.000 0.791 173 L CB -0.580 41.508 42.059 0.049 0.000 0.969 173 L HN 0.214 nan 8.230 nan 0.000 0.468 174 S N -1.207 114.488 115.700 -0.008 0.000 2.458 174 S HA 0.117 4.587 4.470 -0.000 0.000 0.223 174 S C 1.958 176.517 174.600 -0.067 0.000 1.019 174 S CA 0.266 58.444 58.200 -0.037 0.000 0.937 174 S CB -0.960 62.245 63.200 0.008 0.000 0.788 174 S HN 0.446 nan 8.310 nan 0.000 0.511 175 G N 1.857 110.629 108.800 -0.046 0.000 2.433 175 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 175 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 175 G C 1.530 176.354 174.900 -0.127 0.000 1.186 175 G CA 1.059 46.129 45.100 -0.051 0.000 0.779 175 G HN 0.576 nan 8.290 nan 0.000 0.543 176 S N 0.615 116.196 115.700 -0.198 0.000 2.470 176 S HA 0.092 4.562 4.470 -0.000 0.000 0.225 176 S C 2.435 176.519 174.600 -0.860 0.000 1.006 176 S CA 0.692 58.650 58.200 -0.404 0.000 0.934 176 S CB -0.139 62.881 63.200 -0.301 0.000 0.778 176 S HN 0.538 nan 8.310 nan 0.000 0.517 177 G N 3.180 111.578 108.800 -0.670 0.000 2.513 177 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 177 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 177 G C -0.817 173.787 174.900 -0.494 0.000 1.160 177 G CA 1.012 45.763 45.100 -0.582 0.000 0.767 177 G HN 0.430 nan 8.290 nan 0.000 0.571 178 P HA -0.040 nan 4.420 nan 0.000 0.216 178 P C 2.115 178.987 177.300 -0.713 0.000 1.150 178 P CA 1.865 64.604 63.100 -0.603 0.000 0.837 178 P CB -0.164 31.293 31.700 -0.405 0.000 0.786 179 A N -1.427 121.182 122.820 -0.352 0.000 1.930 179 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 179 A C 1.867 179.464 177.584 0.021 0.000 1.175 179 A CA 1.312 53.318 52.037 -0.052 0.000 0.627 179 A CB -1.739 17.254 19.000 -0.012 0.000 0.815 179 A HN 0.107 nan 8.150 nan 0.000 0.443 180 Y N -0.048 120.211 120.300 -0.068 0.000 2.181 180 Y HA -0.034 4.516 4.550 -0.000 0.000 0.288 180 Y C 2.903 178.763 175.900 -0.066 0.000 1.146 180 Y CA 0.146 58.213 58.100 -0.055 0.000 1.164 180 Y CB -1.403 37.013 38.460 -0.074 0.000 0.982 180 Y HN 0.303 nan 8.280 nan 0.000 0.515 181 A N 0.085 122.880 122.820 -0.042 0.000 1.902 181 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 181 A C 1.977 179.532 177.584 -0.048 0.000 1.181 181 A CA 1.562 53.530 52.037 -0.116 0.000 0.623 181 A CB -1.235 17.593 19.000 -0.286 0.000 0.818 181 A HN 0.322 nan 8.150 nan 0.000 0.443 182 F N 0.784 120.762 119.950 0.048 0.000 2.134 182 F HA -0.104 4.423 4.527 0.000 0.000 0.299 182 F C 2.736 178.567 175.800 0.051 0.000 1.097 182 F CA 1.491 59.514 58.000 0.038 0.000 1.264 182 F CB -1.467 37.545 39.000 0.020 0.000 1.001 182 F HN 0.126 nan 8.300 nan 0.000 0.479 183 T N 0.153 114.847 114.554 0.234 0.000 2.684 183 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 183 T C 2.335 177.118 174.700 0.138 0.000 1.036 183 T CA 1.523 63.723 62.100 0.165 0.000 1.148 183 T CB -0.753 68.206 68.868 0.152 0.000 0.863 183 T HN 0.284 nan 8.240 nan 0.000 0.436 184 A N 1.102 124.004 122.820 0.137 0.000 1.902 184 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 184 A C 2.328 179.979 177.584 0.112 0.000 1.181 184 A CA 1.252 53.368 52.037 0.131 0.000 0.623 184 A CB -0.850 18.233 19.000 0.138 0.000 0.818 184 A HN 0.476 nan 8.150 nan 0.000 0.443 185 L N -0.815 120.480 121.223 0.121 0.000 2.056 185 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 185 L C 2.416 179.343 176.870 0.095 0.000 1.078 185 L CA 1.571 56.477 54.840 0.111 0.000 0.749 185 L CB -0.548 41.600 42.059 0.147 0.000 0.901 185 L HN 0.377 nan 8.230 nan 0.000 0.433 186 D N 0.122 120.584 120.400 0.104 0.000 2.123 186 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 186 D C 2.115 178.451 176.300 0.059 0.000 0.992 186 D CA 1.528 55.572 54.000 0.074 0.000 0.833 186 D CB 0.171 41.017 40.800 0.077 0.000 0.954 186 D HN 0.265 nan 8.370 nan 0.000 0.455 187 A N -0.077 122.784 122.820 0.067 0.000 1.897 187 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 187 A C 2.488 180.098 177.584 0.042 0.000 1.181 187 A CA 0.872 52.942 52.037 0.055 0.000 0.620 187 A CB -0.783 18.258 19.000 0.069 0.000 0.821 187 A HN 0.330 nan 8.150 nan 0.000 0.443 188 L N -0.587 120.665 121.223 0.047 0.000 2.042 188 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 188 L C 3.101 179.986 176.870 0.026 0.000 1.076 188 L CA 1.153 56.011 54.840 0.031 0.000 0.749 188 L CB -0.507 41.574 42.059 0.036 0.000 0.893 188 L HN 0.444 nan 8.230 nan 0.000 0.432 189 A N -0.337 122.503 122.820 0.033 0.000 1.902 189 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 189 A C 1.940 179.536 177.584 0.019 0.000 1.181 189 A CA 1.997 54.049 52.037 0.026 0.000 0.623 189 A CB -0.539 18.479 19.000 0.030 0.000 0.818 189 A HN 0.350 nan 8.150 nan 0.000 0.443 190 D N -0.285 120.128 120.400 0.022 0.000 2.123 190 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 190 D C 2.095 178.401 176.300 0.011 0.000 0.992 190 D CA 1.502 55.512 54.000 0.016 0.000 0.833 190 D CB -0.707 40.105 40.800 0.019 0.000 0.954 190 D HN 0.428 nan 8.370 nan 0.000 0.455 191 G N 0.294 109.101 108.800 0.010 0.000 2.421 191 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 191 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 191 G C 1.716 176.617 174.900 0.002 0.000 1.171 191 G CA 1.143 46.245 45.100 0.003 0.000 0.775 191 G HN 0.406 nan 8.290 nan 0.000 0.543 192 G N 0.313 109.115 108.800 0.004 0.000 2.418 192 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 192 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 192 G C 1.783 176.685 174.900 0.002 0.000 1.158 192 G CA 1.197 46.299 45.100 0.003 0.000 0.771 192 G HN 0.324 nan 8.290 nan 0.000 0.545 193 V N 0.785 120.702 119.914 0.004 0.000 2.343 193 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 193 V C 2.681 178.775 176.094 0.002 0.000 1.051 193 V CA 2.227 64.529 62.300 0.003 0.000 1.036 193 V CB -0.401 31.425 31.823 0.005 0.000 0.654 193 V HN 0.422 nan 8.190 nan 0.000 0.451 194 K N -0.445 119.956 120.400 0.002 0.000 2.103 194 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 194 K C 1.810 178.408 176.600 -0.002 0.000 1.048 194 K CA 1.525 57.812 56.287 -0.000 0.000 0.930 194 K CB -0.076 32.423 32.500 -0.000 0.000 0.716 194 K HN 0.272 nan 8.250 nan 0.000 0.444 195 M N -0.686 118.912 119.600 -0.003 0.000 2.561 195 M HA 0.148 4.628 4.480 -0.000 0.000 0.238 195 M C 1.025 177.322 176.300 -0.004 0.000 1.131 195 M CA 0.794 56.091 55.300 -0.005 0.000 1.046 195 M CB 0.343 32.939 32.600 -0.006 0.000 1.532 195 M HN 0.459 nan 8.290 nan 0.000 0.497 196 G N 0.392 109.190 108.800 -0.003 0.000 2.192 196 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.193 196 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.193 196 G C -0.004 174.895 174.900 -0.001 0.000 0.999 196 G CA -0.546 44.552 45.100 -0.002 0.000 0.659 196 G HN 0.391 nan 8.290 nan 0.000 0.503 197 L N 1.573 122.796 121.223 -0.001 0.000 2.371 197 L HA 0.400 4.740 4.340 -0.000 0.000 0.272 197 L C -1.691 175.180 176.870 0.001 0.000 1.124 197 L CA -1.954 52.886 54.840 0.001 0.000 0.816 197 L CB 0.599 42.659 42.059 0.002 0.000 1.129 197 L HN -0.098 nan 8.230 nan 0.000 0.448 198 P HA 0.031 nan 4.420 nan 0.000 0.266 198 P C 0.117 177.419 177.300 0.003 0.000 1.195 198 P CA -0.309 62.792 63.100 0.002 0.000 0.768 198 P CB 0.629 32.330 31.700 0.001 0.000 0.838 199 R N 4.263 124.765 120.500 0.003 0.000 2.096 199 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 199 R C 2.151 178.455 176.300 0.006 0.000 1.139 199 R CA 2.030 58.133 56.100 0.005 0.000 0.952 199 R CB -0.764 29.538 30.300 0.004 0.000 0.854 199 R HN 0.361 nan 8.270 nan 0.000 0.436 200 R N -0.356 120.146 120.500 0.004 0.000 2.083 200 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 200 R C 2.149 178.453 176.300 0.007 0.000 1.137 200 R CA 1.798 57.900 56.100 0.005 0.000 0.951 200 R CB -0.523 29.778 30.300 0.002 0.000 0.851 200 R HN 0.329 nan 8.270 nan 0.000 0.434 201 L N 0.743 121.970 121.223 0.006 0.000 2.046 201 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 201 L C 2.300 179.175 176.870 0.009 0.000 1.077 201 L CA 2.183 57.027 54.840 0.007 0.000 0.747 201 L CB -0.723 41.339 42.059 0.004 0.000 0.896 201 L HN 0.279 nan 8.230 nan 0.000 0.432 202 A N -1.205 121.621 122.820 0.009 0.000 1.902 202 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 202 A C 2.267 179.862 177.584 0.018 0.000 1.181 202 A CA 2.030 54.074 52.037 0.012 0.000 0.623 202 A CB -1.132 17.875 19.000 0.011 0.000 0.818 202 A HN 0.307 nan 8.150 nan 0.000 0.443 203 V N -0.008 119.918 119.914 0.020 0.000 2.255 203 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 203 V C 2.675 178.787 176.094 0.029 0.000 1.051 203 V CA 2.503 64.819 62.300 0.027 0.000 1.018 203 V CB -0.827 31.009 31.823 0.022 0.000 0.641 203 V HN 0.661 nan 8.190 nan 0.000 0.445 204 R N 0.114 120.627 120.500 0.022 0.000 2.083 204 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 204 R C 2.130 178.443 176.300 0.021 0.000 1.137 204 R CA 1.848 57.960 56.100 0.021 0.000 0.951 204 R CB -0.666 29.642 30.300 0.014 0.000 0.851 204 R HN 0.479 nan 8.270 nan 0.000 0.434 205 L N -0.901 120.332 121.223 0.017 0.000 2.027 205 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 205 L C 2.452 179.334 176.870 0.019 0.000 1.074 205 L CA 1.488 56.337 54.840 0.015 0.000 0.745 205 L CB -0.925 41.141 42.059 0.011 0.000 0.898 205 L HN 0.512 nan 8.230 nan 0.000 0.433 206 G N -0.392 108.422 108.800 0.024 0.000 2.421 206 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 206 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 206 G C 1.769 176.692 174.900 0.037 0.000 1.171 206 G CA 0.858 45.976 45.100 0.030 0.000 0.775 206 G HN 0.465 nan 8.290 nan 0.000 0.543 207 A N 0.159 123.005 122.820 0.044 0.000 1.902 207 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 207 A C 2.334 179.939 177.584 0.036 0.000 1.181 207 A CA 2.346 54.413 52.037 0.051 0.000 0.623 207 A CB -0.523 18.514 19.000 0.062 0.000 0.818 207 A HN 0.415 nan 8.150 nan 0.000 0.443 208 Q N -0.157 119.659 119.800 0.027 0.000 2.084 208 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 208 Q C 2.058 178.067 176.000 0.015 0.000 0.978 208 Q CA 2.152 57.967 55.803 0.019 0.000 0.844 208 Q CB -0.641 28.105 28.738 0.014 0.000 0.898 208 Q HN 0.566 nan 8.270 nan 0.000 0.426 209 A N 0.044 122.874 122.820 0.016 0.000 1.883 209 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 209 A C 2.036 179.630 177.584 0.016 0.000 1.186 209 A CA 1.616 53.661 52.037 0.014 0.000 0.624 209 A CB -0.902 18.106 19.000 0.014 0.000 0.822 209 A HN 0.470 nan 8.150 nan 0.000 0.444 210 L N -0.699 120.538 121.223 0.022 0.000 2.027 210 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 210 L C 2.354 179.232 176.870 0.014 0.000 1.074 210 L CA 1.827 56.680 54.840 0.022 0.000 0.745 210 L CB -0.419 41.656 42.059 0.027 0.000 0.898 210 L HN 0.477 nan 8.230 nan 0.000 0.433 211 L N -1.011 120.221 121.223 0.015 0.000 1.989 211 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 211 L C 2.316 179.189 176.870 0.005 0.000 1.071 211 L CA 1.851 56.698 54.840 0.011 0.000 0.749 211 L CB -0.993 41.075 42.059 0.015 0.000 0.890 211 L HN 0.397 nan 8.230 nan 0.000 0.431 212 G N -1.099 107.702 108.800 0.002 0.000 2.440 212 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 212 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 212 G C 1.597 176.494 174.900 -0.004 0.000 1.154 212 G CA 0.790 45.886 45.100 -0.008 0.000 0.767 212 G HN 0.601 nan 8.290 nan 0.000 0.552 213 A N 1.216 124.039 122.820 0.004 0.000 1.873 213 A HA 0.286 4.606 4.320 -0.000 0.000 0.215 213 A C 2.856 180.445 177.584 0.009 0.000 1.186 213 A CA 2.285 54.326 52.037 0.008 0.000 0.616 213 A CB -0.922 18.086 19.000 0.013 0.000 0.823 213 A HN 0.824 nan 8.150 nan 0.000 0.442 214 A N -0.084 122.741 122.820 0.008 0.000 1.892 214 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 214 A C 2.163 179.762 177.584 0.025 0.000 1.188 214 A CA 2.233 54.273 52.037 0.005 0.000 0.631 214 A CB -0.554 18.445 19.000 -0.002 0.000 0.822 214 A HN 0.566 nan 8.150 nan 0.000 0.447 215 K N -1.047 119.371 120.400 0.031 0.000 2.057 215 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 215 K C 2.147 178.802 176.600 0.092 0.000 1.049 215 K CA 1.636 57.962 56.287 0.065 0.000 0.931 215 K CB -0.257 32.231 32.500 -0.019 0.000 0.714 215 K HN 0.517 nan 8.250 nan 0.000 0.440 216 M N 0.406 120.023 119.600 0.028 0.000 2.065 216 M HA -0.212 4.268 4.480 -0.000 0.000 0.259 216 M C 2.204 178.540 176.300 0.061 0.000 1.069 216 M CA 1.275 56.594 55.300 0.032 0.000 1.110 216 M CB -0.320 32.286 32.600 0.011 0.000 1.328 216 M HN 0.214 nan 8.290 nan 0.000 0.405 217 L N 0.684 121.928 121.223 0.034 0.000 2.012 217 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 217 L C 2.076 178.952 176.870 0.010 0.000 1.073 217 L CA 1.851 56.697 54.840 0.008 0.000 0.748 217 L CB -0.740 41.307 42.059 -0.021 0.000 0.891 217 L HN 0.272 nan 8.230 nan 0.000 0.431 218 L N -1.450 119.793 121.223 0.033 0.000 2.131 218 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 218 L C 1.872 178.704 176.870 -0.063 0.000 1.092 218 L CA 0.987 55.816 54.840 -0.019 0.000 0.759 218 L CB -0.597 41.458 42.059 -0.007 0.000 0.903 218 L HN 0.384 nan 8.230 nan 0.000 0.435 219 H N -2.141 116.915 119.070 -0.023 0.000 2.539 219 H HA 0.179 4.735 4.556 -0.000 0.000 0.269 219 H C 0.751 176.074 175.328 -0.009 0.000 0.980 219 H CA -0.123 55.918 56.048 -0.011 0.000 1.152 219 H CB 0.403 30.162 29.762 -0.005 0.000 1.407 219 H HN 0.052 nan 8.280 nan 0.000 0.564 220 S N -0.171 115.573 115.700 0.074 0.000 2.593 220 S HA 0.440 4.910 4.470 -0.000 0.000 0.297 220 S C 1.127 175.736 174.600 0.015 0.000 1.112 220 S CA 0.062 58.288 58.200 0.043 0.000 1.043 220 S CB 1.173 64.394 63.200 0.036 0.000 1.054 220 S HN 0.516 nan 8.310 nan 0.000 0.516 221 E N 2.197 122.408 120.200 0.018 0.000 2.463 221 E HA 0.254 4.604 4.350 -0.000 0.000 0.193 221 E C 0.389 177.004 176.600 0.023 0.000 1.041 221 E CA 0.025 56.433 56.400 0.013 0.000 0.879 221 E CB -0.171 29.538 29.700 0.015 0.000 0.997 221 E HN 0.758 nan 8.360 nan 0.000 0.478 222 Q N -0.051 119.765 119.800 0.028 0.000 2.226 222 Q HA 0.291 4.631 4.340 -0.000 0.000 0.256 222 Q C -0.367 175.667 176.000 0.057 0.000 0.962 222 Q CA -0.901 54.933 55.803 0.051 0.000 0.887 222 Q CB 1.262 30.029 28.738 0.048 0.000 1.282 222 Q HN 0.581 nan 8.270 nan 0.000 0.449 223 H N 2.989 122.061 119.070 0.003 0.000 2.815 223 H HA 0.013 4.569 4.556 -0.000 0.000 0.350 223 H C -1.613 173.718 175.328 0.006 0.000 1.080 223 H CA -1.321 54.729 56.048 0.003 0.000 1.433 223 H CB 1.160 30.923 29.762 0.002 0.000 1.432 223 H HN 0.448 nan 8.280 nan 0.000 0.592 224 P HA -0.133 nan 4.420 nan 0.000 0.218 224 P C 1.370 178.720 177.300 0.085 0.000 1.146 224 P CA 1.550 64.591 63.100 -0.098 0.000 0.813 224 P CB -0.172 31.420 31.700 -0.179 0.000 0.778 225 G N 0.177 109.185 108.800 0.347 0.000 2.422 225 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 225 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 225 G C 1.744 176.731 174.900 0.144 0.000 1.146 225 G CA 0.800 46.059 45.100 0.266 0.000 0.769 225 G HN 0.292 nan 8.290 nan 0.000 0.547 226 Q N 0.237 120.128 119.800 0.151 0.000 2.123 226 Q HA 0.121 4.461 4.340 -0.000 0.000 0.199 226 Q C 2.472 178.506 176.000 0.058 0.000 0.966 226 Q CA 0.869 56.721 55.803 0.080 0.000 0.845 226 Q CB -0.436 28.348 28.738 0.077 0.000 0.907 226 Q HN 0.487 nan 8.270 nan 0.000 0.439 227 L N 0.483 121.740 121.223 0.057 0.000 2.042 227 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 227 L C 2.602 179.492 176.870 0.034 0.000 1.076 227 L CA 1.738 56.600 54.840 0.037 0.000 0.749 227 L CB -0.731 41.344 42.059 0.026 0.000 0.893 227 L HN 0.289 nan 8.230 nan 0.000 0.432 228 K N 0.483 120.909 120.400 0.043 0.000 2.020 228 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 228 K C 1.651 178.269 176.600 0.030 0.000 1.050 228 K CA 2.178 58.487 56.287 0.038 0.000 0.929 228 K CB -0.153 32.377 32.500 0.050 0.000 0.714 228 K HN 0.249 nan 8.250 nan 0.000 0.443 229 D N 0.883 121.302 120.400 0.032 0.000 2.158 229 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 229 D C 1.563 177.874 176.300 0.019 0.000 0.995 229 D CA 1.021 55.034 54.000 0.022 0.000 0.846 229 D CB -0.452 40.360 40.800 0.021 0.000 0.941 229 D HN 0.294 nan 8.370 nan 0.000 0.456 230 N N -0.174 118.539 118.700 0.021 0.000 2.459 230 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 230 N C 1.582 177.101 175.510 0.014 0.000 1.046 230 N CA 0.200 53.260 53.050 0.017 0.000 0.904 230 N CB 0.239 38.736 38.487 0.017 0.000 0.964 230 N HN 0.144 nan 8.380 nan 0.000 0.444 231 V N -0.501 119.423 119.914 0.016 0.000 3.471 231 V HA 0.106 4.226 4.120 -0.000 0.000 0.258 231 V C 0.508 176.611 176.094 0.016 0.000 1.192 231 V CA 0.530 62.839 62.300 0.014 0.000 1.116 231 V CB 0.053 31.884 31.823 0.013 0.000 0.792 231 V HN 0.039 nan 8.190 nan 0.000 0.459 232 S N 2.083 117.793 115.700 0.017 0.000 3.170 232 S HA 0.255 4.725 4.470 -0.000 0.000 0.257 232 S C 0.571 175.183 174.600 0.021 0.000 1.284 232 S CA -0.310 57.903 58.200 0.021 0.000 0.973 232 S CB 0.153 63.364 63.200 0.019 0.000 1.330 232 S HN 0.628 nan 8.310 nan 0.000 0.493 233 S N 2.864 118.578 115.700 0.022 0.000 2.560 233 S HA 0.259 4.729 4.470 -0.000 0.000 0.284 233 S C -2.694 171.924 174.600 0.030 0.000 1.327 233 S CA -1.140 57.073 58.200 0.021 0.000 1.055 233 S CB -0.326 62.883 63.200 0.017 0.000 0.868 233 S HN 0.239 nan 8.310 nan 0.000 0.506 234 P HA 0.232 nan 4.420 nan 0.000 0.261 234 P C 1.127 178.456 177.300 0.048 0.000 1.183 234 P CA 1.280 64.397 63.100 0.029 0.000 0.761 234 P CB -0.022 31.689 31.700 0.017 0.000 0.785 235 G N 2.034 110.881 108.800 0.078 0.000 2.184 235 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.264 235 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.264 235 G C 0.633 175.627 174.900 0.156 0.000 0.975 235 G CA -0.001 45.180 45.100 0.135 0.000 0.642 235 G HN 0.895 nan 8.290 nan 0.000 0.536 236 G N -1.328 107.546 108.800 0.123 0.000 2.537 236 G HA2 0.714 4.674 3.960 -0.000 0.000 0.297 236 G HA3 0.714 4.674 3.960 -0.000 0.000 0.297 236 G C 1.313 176.260 174.900 0.078 0.000 1.310 236 G CA 0.835 45.968 45.100 0.055 0.000 1.027 236 G HN 1.180 nan 8.290 nan 0.000 0.505 237 A N -0.975 121.845 122.820 -0.001 0.000 1.883 237 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 237 A C 2.460 180.080 177.584 0.061 0.000 1.186 237 A CA 2.645 54.678 52.037 -0.006 0.000 0.624 237 A CB -1.106 17.879 19.000 -0.024 0.000 0.822 237 A HN 0.567 nan 8.150 nan 0.000 0.444 238 T N -0.143 114.442 114.554 0.051 0.000 2.737 238 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 238 T C 1.834 176.571 174.700 0.062 0.000 1.038 238 T CA 1.512 63.637 62.100 0.042 0.000 1.144 238 T CB -0.335 68.547 68.868 0.024 0.000 0.866 238 T HN 0.334 nan 8.240 nan 0.000 0.434 239 I N 0.807 121.428 120.570 0.085 0.000 2.361 239 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 239 I C 2.045 178.203 176.117 0.069 0.000 1.133 239 I CA 1.417 62.755 61.300 0.063 0.000 1.413 239 I CB -0.390 37.635 38.000 0.041 0.000 1.073 239 I HN 0.255 nan 8.210 nan 0.000 0.424 240 H N 0.221 119.310 119.070 0.032 0.000 2.352 240 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 240 H C 2.243 177.592 175.328 0.035 0.000 1.097 240 H CA 1.827 57.904 56.048 0.050 0.000 1.311 240 H CB -0.544 29.234 29.762 0.026 0.000 1.377 240 H HN 0.416 nan 8.280 nan 0.000 0.504 241 A N 0.483 123.372 122.820 0.116 0.000 1.898 241 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 241 A C 2.368 179.945 177.584 -0.012 0.000 1.181 241 A CA 1.217 53.270 52.037 0.027 0.000 0.620 241 A CB -0.746 18.252 19.000 -0.003 0.000 0.819 241 A HN 0.337 nan 8.150 nan 0.000 0.442 242 L N -1.547 119.679 121.223 0.005 0.000 2.083 242 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 242 L C 2.612 179.511 176.870 0.047 0.000 1.083 242 L CA 1.810 56.645 54.840 -0.008 0.000 0.752 242 L CB -0.772 41.290 42.059 0.005 0.000 0.899 242 L HN 0.649 nan 8.230 nan 0.000 0.433 243 H N -0.101 118.934 119.070 -0.057 0.000 2.319 243 H HA -0.177 4.379 4.556 0.000 0.000 0.299 243 H C 2.289 177.589 175.328 -0.047 0.000 1.092 243 H CA 1.834 57.846 56.048 -0.059 0.000 1.302 243 H CB 0.274 29.977 29.762 -0.097 0.000 1.373 243 H HN 0.257 nan 8.280 nan 0.000 0.497 244 V N -0.457 119.434 119.914 -0.038 0.000 2.490 244 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 244 V C 2.368 178.421 176.094 -0.068 0.000 1.061 244 V CA 1.507 63.742 62.300 -0.109 0.000 1.064 244 V CB -0.886 30.880 31.823 -0.095 0.000 0.670 244 V HN 0.340 nan 8.190 nan 0.000 0.461 245 L N -0.155 121.016 121.223 -0.086 0.000 2.017 245 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 245 L C 3.122 180.018 176.870 0.043 0.000 1.073 245 L CA 2.053 56.818 54.840 -0.126 0.000 0.745 245 L CB -0.827 41.007 42.059 -0.374 0.000 0.894 245 L HN 0.319 nan 8.230 nan 0.000 0.432 246 E N -0.065 120.178 120.200 0.072 0.000 2.085 246 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 246 E C 2.349 179.009 176.600 0.100 0.000 0.994 246 E CA 1.403 57.873 56.400 0.117 0.000 0.801 246 E CB -0.240 29.540 29.700 0.134 0.000 0.743 246 E HN 0.371 nan 8.360 nan 0.000 0.453 247 S N 0.091 115.831 115.700 0.067 0.000 2.419 247 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 247 S C 1.835 176.448 174.600 0.021 0.000 1.016 247 S CA 1.011 59.223 58.200 0.020 0.000 0.974 247 S CB -0.163 62.985 63.200 -0.088 0.000 0.786 247 S HN 0.433 nan 8.310 nan 0.000 0.492 248 G N 0.009 108.831 108.800 0.036 0.000 2.985 248 G HA2 0.376 4.336 3.960 -0.000 0.000 0.209 248 G HA3 0.376 4.336 3.960 -0.000 0.000 0.209 248 G C 0.900 175.846 174.900 0.077 0.000 1.165 248 G CA 0.205 45.336 45.100 0.052 0.000 0.776 248 G HN 0.742 nan 8.290 nan 0.000 0.541 249 G N -0.160 108.693 108.800 0.089 0.000 2.221 249 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.265 249 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.265 249 G C 0.745 175.710 174.900 0.108 0.000 1.041 249 G CA 0.450 45.598 45.100 0.080 0.000 0.807 249 G HN 0.453 nan 8.290 nan 0.000 0.502 250 F N 0.791 120.736 119.950 -0.008 0.000 2.085 250 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 250 F C 2.661 178.447 175.800 -0.023 0.000 1.096 250 F CA 2.771 60.763 58.000 -0.014 0.000 1.227 250 F CB -0.180 38.818 39.000 -0.004 0.000 0.983 250 F HN 0.341 nan 8.300 nan 0.000 0.482 251 R N 0.029 120.537 120.500 0.013 0.000 2.081 251 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 251 R C 2.596 178.811 176.300 -0.141 0.000 1.131 251 R CA 1.755 57.790 56.100 -0.109 0.000 0.960 251 R CB -0.893 29.417 30.300 0.016 0.000 0.856 251 R HN 0.491 nan 8.270 nan 0.000 0.436 252 S N 1.271 116.927 115.700 -0.074 0.000 2.400 252 S HA -0.122 4.348 4.470 -0.000 0.000 0.232 252 S C 2.052 176.579 174.600 -0.121 0.000 1.025 252 S CA 1.038 59.193 58.200 -0.075 0.000 0.993 252 S CB -0.485 62.693 63.200 -0.036 0.000 0.808 252 S HN 0.236 nan 8.310 nan 0.000 0.478 253 L N 0.395 121.523 121.223 -0.158 0.000 2.093 253 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 253 L C 2.648 179.353 176.870 -0.276 0.000 1.085 253 L CA 1.145 55.872 54.840 -0.188 0.000 0.755 253 L CB -0.660 41.296 42.059 -0.171 0.000 0.904 253 L HN 0.321 nan 8.230 nan 0.000 0.435 254 L N -0.467 120.540 121.223 -0.361 0.000 2.109 254 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 254 L C 2.471 179.172 176.870 -0.282 0.000 1.086 254 L CA 1.057 55.659 54.840 -0.397 0.000 0.760 254 L CB -0.297 41.504 42.059 -0.430 0.000 0.910 254 L HN 0.169 nan 8.230 nan 0.000 0.437 255 I N -0.033 120.419 120.570 -0.196 0.000 2.179 255 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 255 I C 2.203 178.249 176.117 -0.118 0.000 1.088 255 I CA 1.093 62.318 61.300 -0.125 0.000 1.357 255 I CB -0.477 37.473 38.000 -0.084 0.000 1.051 255 I HN 0.317 nan 8.210 nan 0.000 0.409 256 N N 1.233 119.857 118.700 -0.127 0.000 2.094 256 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 256 N C 1.886 177.323 175.510 -0.122 0.000 1.023 256 N CA 1.789 54.776 53.050 -0.105 0.000 0.857 256 N CB -0.525 37.904 38.487 -0.097 0.000 1.013 256 N HN 0.409 nan 8.380 nan 0.000 0.426 257 A N 0.687 123.376 122.820 -0.218 0.000 1.858 257 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 257 A C 2.530 180.035 177.584 -0.130 0.000 1.190 257 A CA 1.571 53.438 52.037 -0.284 0.000 0.617 257 A CB -0.905 17.637 19.000 -0.764 0.000 0.827 257 A HN 0.104 nan 8.150 nan 0.000 0.443 258 V N 0.290 120.133 119.914 -0.120 0.000 2.332 258 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 258 V C 2.566 178.675 176.094 0.025 0.000 1.055 258 V CA 2.432 64.750 62.300 0.030 0.000 1.038 258 V CB -0.822 31.010 31.823 0.015 0.000 0.651 258 V HN 0.816 nan 8.190 nan 0.000 0.450 259 E N 0.457 120.650 120.200 -0.013 0.000 2.051 259 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 259 E C 2.212 178.817 176.600 0.008 0.000 0.991 259 E CA 1.454 57.852 56.400 -0.004 0.000 0.799 259 E CB -0.262 29.427 29.700 -0.018 0.000 0.748 259 E HN 0.548 nan 8.360 nan 0.000 0.449 260 A N 0.576 123.397 122.820 0.002 0.000 1.902 260 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 260 A C 2.357 179.964 177.584 0.039 0.000 1.181 260 A CA 1.839 53.884 52.037 0.013 0.000 0.623 260 A CB -0.860 18.142 19.000 0.003 0.000 0.818 260 A HN 0.364 nan 8.150 nan 0.000 0.443 261 S N -1.211 114.530 115.700 0.068 0.000 2.356 261 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 261 S C 2.110 176.746 174.600 0.059 0.000 1.032 261 S CA 1.596 59.847 58.200 0.085 0.000 1.005 261 S CB -0.972 62.315 63.200 0.145 0.000 0.867 261 S HN 0.747 nan 8.310 nan 0.000 0.449 262 C N 1.098 120.430 119.300 0.053 0.000 2.413 262 C HA 0.023 4.483 4.460 -0.000 0.000 0.276 262 C C 2.468 177.476 174.990 0.031 0.000 1.236 262 C CA 0.961 60.003 59.018 0.039 0.000 1.735 262 C CB -1.647 26.113 27.740 0.033 0.000 2.031 262 C HN 0.719 nan 8.230 nan 0.000 0.474 263 I N 0.496 121.081 120.570 0.026 0.000 2.226 263 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 263 I C 2.791 178.922 176.117 0.023 0.000 1.100 263 I CA 1.620 62.932 61.300 0.021 0.000 1.374 263 I CB -0.554 37.454 38.000 0.014 0.000 1.057 263 I HN 0.304 nan 8.210 nan 0.000 0.413 264 R N 1.030 121.546 120.500 0.028 0.000 2.075 264 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 264 R C 2.157 178.476 176.300 0.032 0.000 1.126 264 R CA 2.058 58.175 56.100 0.028 0.000 0.963 264 R CB -1.073 29.247 30.300 0.033 0.000 0.858 264 R HN 0.184 nan 8.270 nan 0.000 0.435 265 T N 0.605 115.181 114.554 0.036 0.000 2.699 265 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 265 T C 1.767 176.488 174.700 0.035 0.000 1.036 265 T CA 1.853 63.976 62.100 0.038 0.000 1.147 265 T CB -0.192 68.700 68.868 0.040 0.000 0.862 265 T HN 0.346 nan 8.240 nan 0.000 0.446 266 R N 0.726 121.244 120.500 0.030 0.000 2.115 266 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 266 R C 2.536 178.851 176.300 0.025 0.000 1.111 266 R CA 1.186 57.302 56.100 0.026 0.000 0.976 266 R CB -0.129 30.183 30.300 0.021 0.000 0.870 266 R HN 0.547 nan 8.270 nan 0.000 0.445 267 E N 0.724 120.938 120.200 0.024 0.000 2.072 267 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 267 E C 2.010 178.626 176.600 0.026 0.000 0.982 267 E CA 0.790 57.203 56.400 0.021 0.000 0.803 267 E CB -0.062 29.648 29.700 0.017 0.000 0.755 267 E HN 0.256 nan 8.360 nan 0.000 0.453 268 L N 0.928 122.170 121.223 0.032 0.000 2.081 268 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 268 L C 2.687 179.586 176.870 0.048 0.000 1.080 268 L CA 1.159 56.025 54.840 0.042 0.000 0.754 268 L CB -0.300 41.790 42.059 0.052 0.000 0.893 268 L HN 0.164 nan 8.230 nan 0.000 0.433 269 Q N -0.276 119.549 119.800 0.042 0.000 2.033 269 Q HA -0.107 4.233 4.340 -0.000 0.000 0.196 269 Q C 2.332 178.354 176.000 0.035 0.000 0.970 269 Q CA 1.955 57.782 55.803 0.041 0.000 0.828 269 Q CB -0.220 28.540 28.738 0.036 0.000 0.895 269 Q HN 0.270 nan 8.270 nan 0.000 0.440 270 S N 0.648 116.365 115.700 0.029 0.000 2.402 270 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 270 S C 1.116 175.730 174.600 0.024 0.000 1.030 270 S CA 1.437 59.652 58.200 0.024 0.000 1.003 270 S CB -0.453 62.758 63.200 0.019 0.000 0.813 270 S HN 0.631 nan 8.310 nan 0.000 0.477 271 M N 0.000 119.615 119.600 0.026 0.000 2.572 271 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 271 M CA 0.000 55.314 55.300 0.024 0.000 0.988 271 M CB 0.000 32.609 32.600 0.015 0.000 1.302 271 M HN 0.000 nan 8.290 nan 0.000 0.411