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 1qwj_1_A DATA FIRST_RESID 40 DATA SEQUENCE PPHLAALVLA RGGSKGIPLK NIKRLAGVPL IGWVLRAALD AGVFQSVWVS DATA SEQUENCE TDHDEIENVA KQFGAQVHRR SSETSKDSST SLDAIVEFLN YHNEVDIVGN DATA SEQUENCE IQATSPCLHP TDLQKVAEMI REEGYDSVFS VVRRHQFRWS EIQKGVREVT DATA SEQUENCE EPLNLNPAKR PRRQDWDGEL YENGSFYFAK RHLIEMGYLQ GGKMAYYEMR DATA SEQUENCE AEHSVDIDVD IDWPIAEQRV LRFGYFGK 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.334 177.300 0.057 0.000 1.155 40 P CA 0.000 63.120 63.100 0.033 0.000 0.800 40 P CB 0.000 31.709 31.700 0.015 0.000 0.726 41 P HA 0.185 nan 4.420 nan 0.000 0.276 41 P C -0.398 176.985 177.300 0.138 0.000 1.230 41 P CA 0.145 63.309 63.100 0.108 0.000 0.776 41 P CB 0.602 32.363 31.700 0.102 0.000 0.888 42 H N 2.442 121.564 119.070 0.087 0.000 3.086 42 H HA 0.206 4.762 4.556 -0.000 0.000 0.265 42 H C -0.211 175.195 175.328 0.130 0.000 1.092 42 H CA -0.160 55.952 56.048 0.107 0.000 1.487 42 H CB -0.009 29.817 29.762 0.105 0.000 1.514 42 H HN 0.302 nan 8.280 nan 0.000 0.497 43 L N 5.636 126.977 121.223 0.197 0.000 2.270 43 L HA 0.437 4.777 4.340 -0.000 0.000 0.286 43 L C -0.390 176.728 176.870 0.414 0.000 1.059 43 L CA -0.564 54.456 54.840 0.300 0.000 0.839 43 L CB 0.220 42.421 42.059 0.236 0.000 1.221 43 L HN 0.707 nan 8.230 nan 0.000 0.431 44 A N 4.048 127.084 122.820 0.360 0.000 2.305 44 A HA 0.789 5.109 4.320 -0.000 0.000 0.322 44 A C -0.049 177.394 177.584 -0.235 0.000 1.187 44 A CA -0.435 51.735 52.037 0.221 0.000 0.825 44 A CB 1.255 20.448 19.000 0.322 0.000 1.164 44 A HN 0.748 nan 8.150 nan 0.000 0.498 45 A N 2.097 124.546 122.820 -0.619 0.000 2.327 45 A HA 0.648 4.968 4.320 -0.000 0.000 0.283 45 A C -0.456 176.866 177.584 -0.437 0.000 1.127 45 A CA -0.317 51.128 52.037 -0.988 0.000 0.810 45 A CB 0.366 18.586 19.000 -1.300 0.000 1.066 45 A HN 1.088 nan 8.150 nan 0.000 0.492 46 L N 3.684 124.661 121.223 -0.409 0.000 2.441 46 L HA 0.513 4.853 4.340 -0.000 0.000 0.270 46 L C -1.577 175.155 176.870 -0.229 0.000 0.973 46 L CA -0.560 54.065 54.840 -0.359 0.000 0.842 46 L CB 1.853 43.611 42.059 -0.502 0.000 1.239 46 L HN 0.452 nan 8.230 nan 0.000 0.406 47 V N 6.081 125.902 119.914 -0.155 0.000 2.350 47 V HA 0.348 4.468 4.120 -0.000 0.000 0.285 47 V C 0.181 176.247 176.094 -0.046 0.000 1.014 47 V CA -0.468 61.788 62.300 -0.073 0.000 0.831 47 V CB 1.684 33.480 31.823 -0.045 0.000 1.000 47 V HN 0.580 nan 8.190 nan 0.000 0.433 48 L N 4.734 125.938 121.223 -0.031 0.000 2.315 48 L HA 0.658 4.998 4.340 -0.000 0.000 0.283 48 L C 0.526 177.409 176.870 0.023 0.000 1.089 48 L CA 0.058 54.897 54.840 -0.003 0.000 0.833 48 L CB 0.862 42.918 42.059 -0.006 0.000 1.170 48 L HN 0.726 nan 8.230 nan 0.000 0.442 49 A N 5.266 128.108 122.820 0.038 0.000 2.702 49 A HA 0.473 4.793 4.320 -0.000 0.000 0.305 49 A C -0.155 177.458 177.584 0.048 0.000 1.213 49 A CA -0.806 51.255 52.037 0.041 0.000 0.745 49 A CB 0.403 19.427 19.000 0.039 0.000 1.161 49 A HN 0.794 nan 8.150 nan 0.000 0.445 50 R N 0.845 121.369 120.500 0.041 0.000 2.528 50 R HA 0.578 4.918 4.340 -0.000 0.000 0.271 50 R C 0.954 177.268 176.300 0.024 0.000 1.056 50 R CA 0.051 56.178 56.100 0.045 0.000 1.117 50 R CB 0.789 31.113 30.300 0.040 0.000 1.085 50 R HN 0.413 nan 8.270 nan 0.000 0.530 51 G N 1.388 110.208 108.800 0.033 0.000 2.402 51 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 51 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 51 G C 0.676 175.557 174.900 -0.033 0.000 1.162 51 G CA 0.370 45.448 45.100 -0.037 0.000 0.777 51 G HN 0.766 nan 8.290 nan 0.000 0.539 52 G N 0.336 109.140 108.800 0.006 0.000 2.343 52 G HA2 0.413 4.373 3.960 -0.000 0.000 0.254 52 G HA3 0.413 4.373 3.960 -0.000 0.000 0.254 52 G C -0.023 174.876 174.900 -0.001 0.000 1.277 52 G CA 0.562 45.663 45.100 0.002 0.000 0.909 52 G HN 0.716 nan 8.290 nan 0.000 0.502 53 S N 2.299 117.993 115.700 -0.009 0.000 2.605 53 S HA 0.382 4.852 4.470 -0.000 0.000 0.308 53 S C -0.153 174.446 174.600 -0.001 0.000 1.113 53 S CA -1.157 57.042 58.200 -0.001 0.000 1.049 53 S CB 1.887 65.083 63.200 -0.007 0.000 1.001 53 S HN 0.564 nan 8.310 nan 0.000 0.480 54 K N 2.994 123.398 120.400 0.007 0.000 2.036 54 K HA 0.253 4.573 4.320 -0.000 0.000 0.246 54 K C 1.046 177.648 176.600 0.002 0.000 1.189 54 K CA 0.865 57.156 56.287 0.006 0.000 1.255 54 K CB -1.230 31.276 32.500 0.011 0.000 0.909 54 K HN 1.103 nan 8.250 nan 0.000 0.382 55 G N 2.557 111.354 108.800 -0.006 0.000 2.130 55 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.151 55 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.151 55 G C -0.455 174.430 174.900 -0.026 0.000 1.173 55 G CA -0.528 44.565 45.100 -0.012 0.000 1.278 55 G HN 0.538 nan 8.290 nan 0.000 0.479 56 I N 1.612 122.156 120.570 -0.043 0.000 2.347 56 I HA 0.441 4.611 4.170 -0.000 0.000 0.294 56 I C -1.751 174.320 176.117 -0.076 0.000 1.090 56 I CA -1.722 59.537 61.300 -0.067 0.000 1.314 56 I CB 0.703 38.642 38.000 -0.101 0.000 1.423 56 I HN 0.286 nan 8.210 nan 0.000 0.503 57 P HA 0.007 nan 4.420 nan 0.000 0.270 57 P C 0.563 177.798 177.300 -0.109 0.000 1.227 57 P CA -0.082 62.975 63.100 -0.073 0.000 0.788 57 P CB 1.011 32.676 31.700 -0.059 0.000 0.926 58 L N -2.360 118.788 121.223 -0.124 0.000 4.496 58 L HA -0.240 4.100 4.340 -0.000 0.000 0.419 58 L C 1.796 178.606 176.870 -0.100 0.000 1.139 58 L CA 0.826 55.578 54.840 -0.147 0.000 0.975 58 L CB -1.497 40.447 42.059 -0.193 0.000 2.099 58 L HN 0.521 nan 8.230 nan 0.000 0.818 59 K N 0.844 121.194 120.400 -0.082 0.000 2.281 59 K HA -0.146 4.174 4.320 -0.000 0.000 0.203 59 K C 1.327 177.965 176.600 0.062 0.000 1.046 59 K CA 1.938 58.184 56.287 -0.069 0.000 0.938 59 K CB -0.073 32.413 32.500 -0.023 0.000 0.737 59 K HN 0.617 nan 8.250 nan 0.000 0.458 60 N N -0.055 118.673 118.700 0.048 0.000 2.494 60 N HA -0.010 4.730 4.740 -0.000 0.000 0.182 60 N C 1.259 176.817 175.510 0.079 0.000 1.076 60 N CA 0.344 53.443 53.050 0.081 0.000 0.908 60 N CB 0.287 38.801 38.487 0.046 0.000 0.967 60 N HN 0.190 nan 8.380 nan 0.000 0.449 61 I N 0.013 120.612 120.570 0.050 0.000 4.240 61 I HA 0.068 4.238 4.170 -0.000 0.000 0.331 61 I C -0.046 176.114 176.117 0.071 0.000 1.381 61 I CA -0.153 61.179 61.300 0.053 0.000 1.136 61 I CB 0.390 38.395 38.000 0.009 0.000 1.137 61 I HN -0.105 nan 8.210 nan 0.000 0.411 62 K N 2.670 123.105 120.400 0.059 0.000 2.368 62 K HA 0.136 4.456 4.320 -0.000 0.000 0.282 62 K C -0.193 176.564 176.600 0.262 0.000 1.035 62 K CA -0.323 55.974 56.287 0.017 0.000 0.973 62 K CB 0.617 32.936 32.500 -0.302 0.000 0.957 62 K HN 0.190 nan 8.250 nan 0.000 0.474 63 R N 3.110 123.751 120.500 0.235 0.000 2.484 63 R HA 0.027 4.367 4.340 -0.000 0.000 0.293 63 R C -0.367 176.273 176.300 0.566 0.000 1.023 63 R CA -0.095 56.209 56.100 0.340 0.000 1.037 63 R CB 0.191 30.630 30.300 0.233 0.000 0.951 63 R HN 0.385 nan 8.270 nan 0.000 0.418 64 L N 2.582 124.124 121.223 0.531 0.000 2.342 64 L HA 0.400 4.740 4.340 -0.000 0.000 0.276 64 L C -0.038 177.072 176.870 0.400 0.000 0.997 64 L CA 0.343 55.402 54.840 0.365 0.000 0.838 64 L CB 1.655 43.741 42.059 0.045 0.000 1.224 64 L HN 0.867 nan 8.230 nan 0.000 0.416 65 A N 3.665 126.649 122.820 0.273 0.000 2.869 65 A HA 0.075 4.395 4.320 -0.000 0.000 0.280 65 A C 1.466 179.263 177.584 0.355 0.000 1.458 65 A CA 1.253 53.471 52.037 0.303 0.000 0.776 65 A CB -2.245 16.965 19.000 0.349 0.000 1.028 65 A HN 2.434 nan 8.150 nan 0.000 0.547 66 G N -3.549 105.424 108.800 0.288 0.000 2.176 66 G HA2 0.127 4.087 3.960 -0.000 0.000 0.253 66 G HA3 0.127 4.087 3.960 -0.000 0.000 0.253 66 G C 1.012 176.031 174.900 0.197 0.000 0.979 66 G CA 1.113 46.342 45.100 0.215 0.000 0.641 66 G HN 2.484 nan 8.290 nan 0.000 0.530 67 V N 0.144 120.210 119.914 0.254 0.000 2.709 67 V HA 0.807 4.927 4.120 -0.000 0.000 0.308 67 V C -2.529 173.695 176.094 0.216 0.000 1.062 67 V CA -2.295 60.095 62.300 0.150 0.000 0.901 67 V CB 2.355 34.084 31.823 -0.158 0.000 1.003 67 V HN 0.009 nan 8.190 nan 0.000 0.425 68 P HA 0.076 nan 4.420 nan 0.000 0.262 68 P C 0.789 178.165 177.300 0.126 0.000 1.182 68 P CA 0.098 63.297 63.100 0.166 0.000 0.761 68 P CB 0.704 32.487 31.700 0.139 0.000 0.795 69 L N 6.189 127.571 121.223 0.264 0.000 2.026 69 L HA -0.266 4.074 4.340 -0.000 0.000 0.231 69 L C 2.007 178.966 176.870 0.149 0.000 1.095 69 L CA 2.115 57.134 54.840 0.298 0.000 0.810 69 L CB -1.375 40.861 42.059 0.296 0.000 0.909 69 L HN 0.484 nan 8.230 nan 0.000 0.444 70 I N -3.340 117.235 120.570 0.008 0.000 2.399 70 I HA -0.159 4.011 4.170 -0.000 0.000 0.254 70 I C 2.318 178.238 176.117 -0.328 0.000 1.146 70 I CA 1.408 62.652 61.300 -0.093 0.000 1.412 70 I CB -1.605 36.346 38.000 -0.082 0.000 1.076 70 I HN 0.310 nan 8.210 nan 0.000 0.432 71 G N 0.992 109.373 108.800 -0.699 0.000 2.442 71 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 71 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 71 G C 1.135 175.600 174.900 -0.725 0.000 1.141 71 G CA 0.857 45.041 45.100 -1.526 0.000 0.763 71 G HN 0.579 nan 8.290 nan 0.000 0.554 72 W N 0.240 121.362 121.300 -0.296 0.000 2.329 72 W HA -0.080 4.580 4.660 0.000 0.000 0.324 72 W C 2.767 179.234 176.519 -0.087 0.000 1.222 72 W CA 1.038 58.297 57.345 -0.144 0.000 1.270 72 W CB -1.050 28.339 29.460 -0.118 0.000 1.167 72 W HN 0.008 nan 8.180 nan 0.000 0.467 73 V N 0.742 120.746 119.914 0.149 0.000 2.332 73 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 73 V C 2.155 178.272 176.094 0.039 0.000 1.055 73 V CA 1.699 64.057 62.300 0.096 0.000 1.038 73 V CB -0.926 30.945 31.823 0.080 0.000 0.651 73 V HN 0.205 nan 8.190 nan 0.000 0.450 74 L N -0.933 120.265 121.223 -0.042 0.000 2.012 74 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 74 L C 2.784 179.685 176.870 0.050 0.000 1.073 74 L CA 1.722 56.544 54.840 -0.029 0.000 0.748 74 L CB -0.652 41.359 42.059 -0.079 0.000 0.891 74 L HN 0.230 nan 8.230 nan 0.000 0.431 75 R N -0.167 120.371 120.500 0.064 0.000 2.083 75 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 75 R C 2.357 178.783 176.300 0.210 0.000 1.137 75 R CA 1.652 57.852 56.100 0.166 0.000 0.951 75 R CB -0.435 29.955 30.300 0.149 0.000 0.851 75 R HN 0.386 nan 8.270 nan 0.000 0.434 76 A N 0.745 123.666 122.820 0.170 0.000 1.933 76 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 76 A C 2.315 179.917 177.584 0.030 0.000 1.175 76 A CA 1.763 53.799 52.037 -0.001 0.000 0.628 76 A CB -0.576 18.422 19.000 -0.003 0.000 0.814 76 A HN 0.465 nan 8.150 nan 0.000 0.444 77 A N -0.095 122.791 122.820 0.111 0.000 1.845 77 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 77 A C 2.196 179.917 177.584 0.228 0.000 1.195 77 A CA 1.598 53.764 52.037 0.214 0.000 0.616 77 A CB -0.740 18.309 19.000 0.082 0.000 0.832 77 A HN 0.468 nan 8.150 nan 0.000 0.443 78 L N -0.446 120.863 121.223 0.142 0.000 2.017 78 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 78 L C 1.882 178.807 176.870 0.091 0.000 1.073 78 L CA 1.581 56.492 54.840 0.118 0.000 0.745 78 L CB -0.754 41.361 42.059 0.094 0.000 0.894 78 L HN 0.287 nan 8.230 nan 0.000 0.432 79 D N 0.061 120.513 120.400 0.087 0.000 2.350 79 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 79 D C 2.064 178.354 176.300 -0.017 0.000 0.968 79 D CA 1.049 55.084 54.000 0.058 0.000 0.894 79 D CB 0.018 40.892 40.800 0.123 0.000 0.909 79 D HN 0.325 nan 8.370 nan 0.000 0.520 80 A N 0.264 123.067 122.820 -0.029 0.000 1.968 80 A HA 0.228 4.548 4.320 -0.000 0.000 0.217 80 A C 1.978 179.504 177.584 -0.098 0.000 1.169 80 A CA 1.319 53.300 52.037 -0.093 0.000 0.638 80 A CB -0.591 18.335 19.000 -0.123 0.000 0.812 80 A HN 0.268 nan 8.150 nan 0.000 0.446 81 G N -1.733 107.036 108.800 -0.051 0.000 2.249 81 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.273 81 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.273 81 G C 0.603 175.435 174.900 -0.114 0.000 1.036 81 G CA 0.627 45.697 45.100 -0.051 0.000 0.824 81 G HN 1.237 nan 8.290 nan 0.000 0.504 82 V N -1.077 118.701 119.914 -0.228 0.000 3.502 82 V HA 0.541 4.661 4.120 -0.000 0.000 0.288 82 V C 0.453 176.304 176.094 -0.405 0.000 1.461 82 V CA -0.167 61.924 62.300 -0.348 0.000 1.029 82 V CB -0.043 31.492 31.823 -0.480 0.000 0.843 82 V HN 0.292 nan 8.190 nan 0.000 0.438 83 F N 0.164 120.093 119.950 -0.034 0.000 2.421 83 F HA 0.449 4.976 4.527 -0.000 0.000 0.337 83 F C 1.202 176.955 175.800 -0.079 0.000 1.105 83 F CA -0.538 57.436 58.000 -0.043 0.000 1.049 83 F CB 1.870 40.852 39.000 -0.029 0.000 1.139 83 F HN -0.100 nan 8.300 nan 0.000 0.479 84 Q N 0.934 120.761 119.800 0.045 0.000 2.435 84 Q HA 0.063 4.403 4.340 -0.000 0.000 0.207 84 Q C -0.327 175.648 176.000 -0.042 0.000 0.956 84 Q CA 0.189 55.886 55.803 -0.177 0.000 0.917 84 Q CB 0.195 28.521 28.738 -0.686 0.000 0.997 84 Q HN 0.590 nan 8.270 nan 0.000 0.497 85 S N -2.690 113.092 115.700 0.136 0.000 2.558 85 S HA 0.537 5.007 4.470 -0.000 0.000 0.277 85 S C -1.247 173.391 174.600 0.064 0.000 1.143 85 S CA -1.093 57.197 58.200 0.149 0.000 0.865 85 S CB 1.125 64.617 63.200 0.487 0.000 1.102 85 S HN -0.182 nan 8.310 nan 0.000 0.454 86 V N 2.518 122.335 119.914 -0.163 0.000 2.376 86 V HA 0.583 4.703 4.120 -0.000 0.000 0.287 86 V C -1.256 174.663 176.094 -0.291 0.000 1.015 86 V CA -0.229 61.949 62.300 -0.202 0.000 0.834 86 V CB 0.702 32.437 31.823 -0.146 0.000 1.001 86 V HN 0.900 nan 8.190 nan 0.000 0.428 87 W N 3.299 124.483 121.300 -0.193 0.000 2.655 87 W HA 0.804 5.464 4.660 -0.000 0.000 0.358 87 W C -0.563 175.851 176.519 -0.175 0.000 1.100 87 W CA -0.799 56.457 57.345 -0.149 0.000 1.195 87 W CB 1.809 31.147 29.460 -0.202 0.000 1.403 87 W HN 0.219 nan 8.180 nan 0.000 0.589 88 V N 1.966 121.999 119.914 0.198 0.000 2.524 88 V HA 0.315 4.435 4.120 -0.000 0.000 0.297 88 V C -0.641 175.562 176.094 0.181 0.000 1.035 88 V CA -0.921 61.441 62.300 0.103 0.000 0.867 88 V CB 1.612 33.483 31.823 0.080 0.000 1.004 88 V HN 0.462 nan 8.190 nan 0.000 0.426 89 S N 3.925 119.692 115.700 0.112 0.000 2.422 89 S HA 0.726 5.196 4.470 -0.000 0.000 0.298 89 S C -0.292 174.391 174.600 0.138 0.000 1.118 89 S CA -0.042 58.279 58.200 0.203 0.000 1.083 89 S CB 1.006 64.315 63.200 0.181 0.000 0.971 89 S HN 0.912 nan 8.310 nan 0.000 0.478 90 T N 1.908 116.539 114.554 0.128 0.000 2.812 90 T HA 0.487 4.837 4.350 -0.000 0.000 0.294 90 T C -1.123 173.612 174.700 0.059 0.000 1.159 90 T CA -0.567 61.587 62.100 0.091 0.000 1.008 90 T CB 1.411 70.338 68.868 0.098 0.000 1.289 90 T HN 0.708 nan 8.240 nan 0.000 0.514 91 D N -0.075 120.368 120.400 0.072 0.000 2.540 91 D HA 0.177 4.817 4.640 -0.000 0.000 0.229 91 D C 0.005 176.346 176.300 0.068 0.000 1.250 91 D CA -0.110 53.916 54.000 0.044 0.000 0.817 91 D CB -0.270 40.556 40.800 0.044 0.000 1.060 91 D HN 0.510 nan 8.370 nan 0.000 0.508 92 H N -0.051 119.023 119.070 0.006 0.000 2.572 92 H HA 0.309 4.865 4.556 0.000 0.000 0.359 92 H C 0.253 175.588 175.328 0.011 0.000 1.134 92 H CA -0.482 55.570 56.048 0.007 0.000 1.187 92 H CB 1.902 31.671 29.762 0.012 0.000 1.597 92 H HN -0.370 nan 8.280 nan 0.000 0.524 93 D N 2.496 122.760 120.400 -0.228 0.000 2.084 93 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 93 D C 1.393 177.771 176.300 0.131 0.000 0.985 93 D CA 1.246 55.217 54.000 -0.049 0.000 0.826 93 D CB 0.107 40.831 40.800 -0.126 0.000 0.978 93 D HN 0.706 nan 8.370 nan 0.000 0.456 94 E N 0.275 120.673 120.200 0.330 0.000 2.114 94 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 94 E C 2.299 179.008 176.600 0.181 0.000 1.008 94 E CA 0.699 57.258 56.400 0.266 0.000 0.810 94 E CB -0.165 29.703 29.700 0.279 0.000 0.739 94 E HN 0.364 nan 8.360 nan 0.000 0.456 95 I N 0.739 121.430 120.570 0.202 0.000 2.546 95 I HA -0.201 3.969 4.170 -0.000 0.000 0.255 95 I C 2.600 178.785 176.117 0.114 0.000 1.163 95 I CA 0.821 62.192 61.300 0.119 0.000 1.457 95 I CB -0.196 37.863 38.000 0.098 0.000 1.092 95 I HN 0.131 nan 8.210 nan 0.000 0.434 96 E N 1.338 121.608 120.200 0.116 0.000 2.107 96 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 96 E C 1.837 178.486 176.600 0.081 0.000 0.982 96 E CA 1.159 57.612 56.400 0.090 0.000 0.809 96 E CB 0.158 29.899 29.700 0.068 0.000 0.756 96 E HN 0.425 nan 8.360 nan 0.000 0.459 97 N N 0.500 119.248 118.700 0.081 0.000 2.039 97 N HA -0.147 4.593 4.740 -0.000 0.000 0.193 97 N C 1.995 177.557 175.510 0.088 0.000 1.044 97 N CA 1.548 54.639 53.050 0.067 0.000 0.847 97 N CB -0.707 37.816 38.487 0.061 0.000 1.030 97 N HN 0.039 nan 8.380 nan 0.000 0.422 98 V N 1.831 121.817 119.914 0.120 0.000 2.324 98 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 98 V C 2.422 178.678 176.094 0.271 0.000 1.060 98 V CA 1.958 64.376 62.300 0.196 0.000 1.042 98 V CB -1.171 30.768 31.823 0.193 0.000 0.650 98 V HN 0.348 nan 8.190 nan 0.000 0.450 99 A N -0.355 122.570 122.820 0.175 0.000 1.883 99 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 99 A C 2.312 179.979 177.584 0.138 0.000 1.186 99 A CA 2.206 54.334 52.037 0.152 0.000 0.624 99 A CB -0.475 18.581 19.000 0.095 0.000 0.822 99 A HN 0.567 nan 8.150 nan 0.000 0.444 100 K N -0.662 119.789 120.400 0.085 0.000 2.097 100 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 100 K C 2.245 178.849 176.600 0.008 0.000 1.050 100 K CA 1.498 57.804 56.287 0.032 0.000 0.938 100 K CB -0.188 32.320 32.500 0.014 0.000 0.718 100 K HN 0.630 nan 8.250 nan 0.000 0.442 101 Q N -0.396 119.406 119.800 0.003 0.000 2.226 101 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 101 Q C 1.107 176.931 176.000 -0.293 0.000 0.975 101 Q CA 1.220 56.936 55.803 -0.145 0.000 0.866 101 Q CB -0.012 28.609 28.738 -0.196 0.000 0.915 101 Q HN 0.256 nan 8.270 nan 0.000 0.440 102 F N -0.420 119.506 119.950 -0.040 0.000 2.692 102 F HA 0.229 4.756 4.527 0.000 0.000 0.303 102 F C 1.199 176.970 175.800 -0.049 0.000 1.114 102 F CA 0.355 58.326 58.000 -0.048 0.000 1.361 102 F CB 0.517 39.488 39.000 -0.049 0.000 1.063 102 F HN 0.069 nan 8.300 nan 0.000 0.550 103 G N 1.178 109.997 108.800 0.032 0.000 2.272 103 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.280 103 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.280 103 G C -0.028 174.857 174.900 -0.025 0.000 1.067 103 G CA 0.066 45.160 45.100 -0.009 0.000 0.902 103 G HN 0.671 nan 8.290 nan 0.000 0.500 104 A N -0.340 122.468 122.820 -0.021 0.000 2.337 104 A HA 0.803 5.123 4.320 -0.000 0.000 0.329 104 A C 0.321 177.805 177.584 -0.167 0.000 1.146 104 A CA -0.467 51.515 52.037 -0.092 0.000 0.800 104 A CB 0.955 19.940 19.000 -0.025 0.000 1.220 104 A HN 0.472 nan 8.150 nan 0.000 0.472 105 Q N 0.272 119.837 119.800 -0.392 0.000 2.394 105 Q HA 0.442 4.782 4.340 -0.000 0.000 0.248 105 Q C -0.787 175.134 176.000 -0.131 0.000 0.992 105 Q CA -0.124 55.365 55.803 -0.523 0.000 0.888 105 Q CB 1.365 29.174 28.738 -1.550 0.000 1.257 105 Q HN 0.488 nan 8.270 nan 0.000 0.462 106 V N 1.403 121.368 119.914 0.085 0.000 2.540 106 V HA 0.211 4.331 4.120 -0.000 0.000 0.302 106 V C -0.952 175.436 176.094 0.489 0.000 1.035 106 V CA -0.745 61.722 62.300 0.278 0.000 0.873 106 V CB 1.497 33.407 31.823 0.145 0.000 0.992 106 V HN 0.708 nan 8.190 nan 0.000 0.428 107 H N 4.908 124.235 119.070 0.429 0.000 2.539 107 H HA 0.550 5.106 4.556 -0.000 0.000 0.332 107 H C -0.228 175.200 175.328 0.167 0.000 1.031 107 H CA -0.711 55.545 56.048 0.347 0.000 1.206 107 H CB 0.927 30.981 29.762 0.488 0.000 1.446 107 H HN 0.399 nan 8.280 nan 0.000 0.496 108 R N 4.540 124.774 120.500 -0.443 0.000 2.242 108 R HA 0.200 4.540 4.340 -0.000 0.000 0.334 108 R C 0.153 176.120 176.300 -0.555 0.000 1.071 108 R CA -0.357 55.533 56.100 -0.350 0.000 0.922 108 R CB -0.000 30.169 30.300 -0.219 0.000 1.023 108 R HN 0.710 nan 8.270 nan 0.000 0.458 109 R N 0.751 121.102 120.500 -0.248 0.000 2.679 109 R HA 0.088 4.428 4.340 -0.000 0.000 0.269 109 R C 0.250 176.519 176.300 -0.052 0.000 1.076 109 R CA 0.083 56.138 56.100 -0.075 0.000 1.160 109 R CB 0.675 31.022 30.300 0.077 0.000 1.054 109 R HN 0.718 nan 8.270 nan 0.000 0.507 110 S N 0.257 115.967 115.700 0.017 0.000 2.610 110 S HA 0.037 4.507 4.470 -0.000 0.000 0.273 110 S C 1.218 175.834 174.600 0.027 0.000 1.274 110 S CA -0.188 58.023 58.200 0.018 0.000 1.023 110 S CB 1.767 64.999 63.200 0.052 0.000 0.962 110 S HN 0.744 nan 8.310 nan 0.000 0.523 111 S N 1.119 116.829 115.700 0.017 0.000 2.400 111 S HA -0.200 4.270 4.470 -0.000 0.000 0.232 111 S C 1.311 175.925 174.600 0.025 0.000 1.025 111 S CA 1.287 59.498 58.200 0.020 0.000 0.993 111 S CB -0.867 62.340 63.200 0.013 0.000 0.808 111 S HN 0.843 nan 8.310 nan 0.000 0.478 112 E N 1.053 121.269 120.200 0.028 0.000 2.150 112 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 112 E C 1.847 178.465 176.600 0.030 0.000 0.985 112 E CA 1.525 57.941 56.400 0.026 0.000 0.814 112 E CB -0.315 29.402 29.700 0.027 0.000 0.752 112 E HN 0.930 nan 8.360 nan 0.000 0.466 113 T N -2.616 111.963 114.554 0.042 0.000 3.086 113 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 113 T C 1.442 176.167 174.700 0.042 0.000 1.074 113 T CA -0.158 61.969 62.100 0.045 0.000 0.988 113 T CB 0.494 69.404 68.868 0.070 0.000 0.988 113 T HN -0.155 nan 8.240 nan 0.000 0.530 114 S N 0.711 116.434 115.700 0.038 0.000 2.540 114 S HA 0.240 4.710 4.470 -0.000 0.000 0.218 114 S C 0.587 175.203 174.600 0.027 0.000 0.977 114 S CA -0.538 57.684 58.200 0.036 0.000 0.918 114 S CB 0.164 63.388 63.200 0.040 0.000 0.806 114 S HN 0.516 nan 8.310 nan 0.000 0.496 115 K N 1.599 122.012 120.400 0.021 0.000 2.180 115 K HA 0.147 4.467 4.320 -0.000 0.000 0.251 115 K C 0.090 176.697 176.600 0.012 0.000 1.014 115 K CA -0.382 55.914 56.287 0.016 0.000 0.913 115 K CB 0.307 32.814 32.500 0.012 0.000 1.008 115 K HN -0.102 nan 8.250 nan 0.000 0.490 116 D N 0.438 120.844 120.400 0.010 0.000 2.265 116 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 116 D C 1.592 177.894 176.300 0.003 0.000 0.977 116 D CA 1.418 55.422 54.000 0.007 0.000 0.871 116 D CB 0.013 40.817 40.800 0.006 0.000 0.925 116 D HN 0.519 nan 8.370 nan 0.000 0.485 117 S N -1.134 114.567 115.700 0.002 0.000 2.503 117 S HA 0.084 4.554 4.470 -0.000 0.000 0.215 117 S C 1.003 175.600 174.600 -0.006 0.000 1.003 117 S CA -0.438 57.761 58.200 -0.003 0.000 0.910 117 S CB 0.192 63.391 63.200 -0.002 0.000 0.790 117 S HN -0.139 nan 8.310 nan 0.000 0.514 118 S N 4.027 119.727 115.700 -0.001 0.000 2.509 118 S HA 0.264 4.734 4.470 -0.000 0.000 0.287 118 S C 0.703 175.296 174.600 -0.012 0.000 1.248 118 S CA -0.053 58.146 58.200 -0.002 0.000 1.089 118 S CB 0.188 63.394 63.200 0.010 0.000 0.900 118 S HN 0.721 nan 8.310 nan 0.000 0.496 119 T N 1.684 116.224 114.554 -0.024 0.000 2.813 119 T HA 0.205 4.555 4.350 -0.000 0.000 0.297 119 T C 1.479 176.153 174.700 -0.044 0.000 1.036 119 T CA -0.614 61.460 62.100 -0.043 0.000 1.044 119 T CB 0.691 69.524 68.868 -0.059 0.000 0.993 119 T HN 0.316 nan 8.240 nan 0.000 0.535 120 S N 0.447 116.104 115.700 -0.071 0.000 2.356 120 S HA -0.065 4.405 4.470 -0.000 0.000 0.223 120 S C 1.949 176.513 174.600 -0.062 0.000 1.032 120 S CA 0.754 58.909 58.200 -0.075 0.000 1.005 120 S CB -0.692 62.426 63.200 -0.136 0.000 0.867 120 S HN 0.633 nan 8.310 nan 0.000 0.449 121 L N 1.746 122.921 121.223 -0.079 0.000 2.081 121 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 121 L C 1.660 178.512 176.870 -0.031 0.000 1.080 121 L CA 1.887 56.690 54.840 -0.062 0.000 0.754 121 L CB -0.751 41.255 42.059 -0.088 0.000 0.893 121 L HN 0.275 nan 8.230 nan 0.000 0.433 122 D N -0.108 120.276 120.400 -0.027 0.000 2.117 122 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 122 D C 2.151 178.467 176.300 0.026 0.000 0.982 122 D CA 1.448 55.446 54.000 -0.003 0.000 0.828 122 D CB 0.074 40.872 40.800 -0.004 0.000 0.967 122 D HN 0.453 nan 8.370 nan 0.000 0.464 123 A N 0.557 123.393 122.820 0.026 0.000 1.897 123 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 123 A C 2.350 179.982 177.584 0.079 0.000 1.181 123 A CA 0.591 52.664 52.037 0.061 0.000 0.620 123 A CB -0.581 18.446 19.000 0.044 0.000 0.821 123 A HN 0.158 nan 8.150 nan 0.000 0.443 124 I N -0.544 120.047 120.570 0.035 0.000 2.315 124 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 124 I C 2.159 178.331 176.117 0.091 0.000 1.117 124 I CA 0.834 62.158 61.300 0.041 0.000 1.404 124 I CB -0.138 37.858 38.000 -0.007 0.000 1.071 124 I HN 0.132 nan 8.210 nan 0.000 0.419 125 V N 0.536 120.482 119.914 0.053 0.000 2.809 125 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 125 V C 2.412 178.535 176.094 0.048 0.000 1.080 125 V CA 1.501 63.823 62.300 0.037 0.000 1.102 125 V CB -0.434 31.394 31.823 0.009 0.000 0.705 125 V HN 0.450 nan 8.190 nan 0.000 0.475 126 E N -0.664 119.594 120.200 0.097 0.000 2.299 126 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 126 E C 2.015 178.732 176.600 0.194 0.000 0.998 126 E CA 0.661 57.149 56.400 0.147 0.000 0.851 126 E CB 0.052 29.868 29.700 0.194 0.000 0.795 126 E HN 0.597 nan 8.360 nan 0.000 0.492 127 F N 1.313 121.240 119.950 -0.038 0.000 2.098 127 F HA -0.069 4.458 4.527 0.000 0.000 0.294 127 F C 2.048 177.751 175.800 -0.162 0.000 1.107 127 F CA 1.051 58.901 58.000 -0.250 0.000 1.234 127 F CB -0.365 38.481 39.000 -0.256 0.000 1.002 127 F HN -0.068 nan 8.300 nan 0.000 0.472 128 L N 0.699 121.865 121.223 -0.095 0.000 2.129 128 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 128 L C 2.098 178.797 176.870 -0.285 0.000 1.087 128 L CA 1.642 56.371 54.840 -0.185 0.000 0.757 128 L CB -0.935 41.105 42.059 -0.032 0.000 0.896 128 L HN 0.308 nan 8.230 nan 0.000 0.434 129 N N -0.064 118.473 118.700 -0.271 0.000 2.334 129 N HA -0.239 4.501 4.740 -0.000 0.000 0.187 129 N C 1.176 176.268 175.510 -0.697 0.000 1.016 129 N CA 1.545 54.333 53.050 -0.437 0.000 0.879 129 N CB -0.071 38.134 38.487 -0.471 0.000 0.965 129 N HN 0.374 nan 8.380 nan 0.000 0.438 130 Y N -1.897 118.084 120.300 -0.532 0.000 2.507 130 Y HA 0.313 4.863 4.550 -0.000 0.000 0.254 130 Y C -0.040 175.162 175.900 -1.164 0.000 1.171 130 Y CA -0.230 57.429 58.100 -0.734 0.000 1.238 130 Y CB 0.409 38.421 38.460 -0.747 0.000 1.148 130 Y HN 0.141 nan 8.280 nan 0.000 0.525 131 H N 0.661 119.440 119.070 -0.485 0.000 2.562 131 H HA 0.155 4.711 4.556 0.000 0.000 0.230 131 H C 0.123 175.252 175.328 -0.331 0.000 1.415 131 H CA -0.318 55.440 56.048 -0.484 0.000 1.454 131 H CB 0.035 29.306 29.762 -0.819 0.000 1.716 131 H HN 0.408 nan 8.280 nan 0.000 0.538 132 N N 0.762 119.361 118.700 -0.168 0.000 2.571 132 N HA -0.126 4.614 4.740 -0.000 0.000 0.189 132 N C 0.780 176.240 175.510 -0.082 0.000 1.154 132 N CA 0.401 53.383 53.050 -0.115 0.000 0.907 132 N CB 0.227 38.652 38.487 -0.103 0.000 0.977 132 N HN 0.564 nan 8.380 nan 0.000 0.449 133 E N -0.233 119.905 120.200 -0.103 0.000 2.435 133 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 133 E C 0.136 176.592 176.600 -0.240 0.000 1.029 133 E CA -0.044 56.288 56.400 -0.113 0.000 0.865 133 E CB 0.152 29.796 29.700 -0.093 0.000 0.833 133 E HN 0.011 nan 8.360 nan 0.000 0.510 134 V N 2.302 122.066 119.914 -0.250 0.000 2.509 134 V HA 0.054 4.174 4.120 -0.000 0.000 0.284 134 V C 0.230 176.323 176.094 -0.003 0.000 1.047 134 V CA -0.256 61.921 62.300 -0.204 0.000 0.952 134 V CB 1.553 33.293 31.823 -0.139 0.000 0.988 134 V HN 0.156 nan 8.190 nan 0.000 0.469 135 D N 3.066 123.528 120.400 0.103 0.000 2.470 135 D HA 0.287 4.927 4.640 -0.000 0.000 0.238 135 D C 0.231 176.598 176.300 0.111 0.000 1.054 135 D CA 0.754 54.819 54.000 0.109 0.000 0.896 135 D CB 1.138 42.021 40.800 0.138 0.000 1.118 135 D HN 0.395 nan 8.370 nan 0.000 0.497 136 I N 1.338 121.996 120.570 0.146 0.000 2.499 136 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 136 I C -0.798 175.386 176.117 0.112 0.000 1.048 136 I CA -0.852 60.530 61.300 0.137 0.000 1.062 136 I CB 3.256 41.365 38.000 0.182 0.000 1.238 136 I HN -0.391 nan 8.210 nan 0.000 0.426 137 V N 4.687 124.632 119.914 0.050 0.000 2.370 137 V HA 0.467 4.587 4.120 -0.000 0.000 0.279 137 V C 0.622 176.613 176.094 -0.172 0.000 1.029 137 V CA -0.344 61.932 62.300 -0.040 0.000 0.870 137 V CB 1.538 33.346 31.823 -0.026 0.000 0.984 137 V HN 0.913 nan 8.190 nan 0.000 0.451 138 G N 4.120 112.692 108.800 -0.381 0.000 2.857 138 G HA2 0.148 4.108 3.960 -0.000 0.000 0.326 138 G HA3 0.148 4.108 3.960 -0.000 0.000 0.326 138 G C 0.046 174.651 174.900 -0.492 0.000 0.950 138 G CA -0.439 44.163 45.100 -0.831 0.000 1.400 138 G HN 0.699 nan 8.290 nan 0.000 0.473 139 N N 3.013 121.595 118.700 -0.196 0.000 2.405 139 N HA 0.165 4.905 4.740 -0.000 0.000 0.260 139 N C -0.350 175.245 175.510 0.141 0.000 1.152 139 N CA -0.131 52.914 53.050 -0.009 0.000 0.948 139 N CB 0.489 39.047 38.487 0.119 0.000 1.111 139 N HN 0.232 nan 8.380 nan 0.000 0.485 140 I N 2.859 123.465 120.570 0.060 0.000 2.406 140 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 140 I C -0.077 176.120 176.117 0.133 0.000 0.999 140 I CA -0.804 60.590 61.300 0.157 0.000 1.124 140 I CB 1.999 40.051 38.000 0.086 0.000 1.289 140 I HN 0.313 nan 8.210 nan 0.000 0.441 141 Q N 4.470 124.380 119.800 0.183 0.000 2.279 141 Q HA 0.360 4.700 4.340 -0.000 0.000 0.256 141 Q C 0.796 176.859 176.000 0.104 0.000 0.937 141 Q CA -0.379 55.506 55.803 0.136 0.000 0.933 141 Q CB 2.045 30.881 28.738 0.164 0.000 1.189 141 Q HN 0.868 nan 8.270 nan 0.000 0.417 142 A N 2.434 125.303 122.820 0.080 0.000 2.070 142 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 142 A C 1.855 179.481 177.584 0.070 0.000 1.159 142 A CA 1.670 53.753 52.037 0.076 0.000 0.656 142 A CB -0.483 18.559 19.000 0.070 0.000 0.800 142 A HN 0.825 nan 8.150 nan 0.000 0.453 143 T N -2.947 111.647 114.554 0.068 0.000 3.227 143 T HA 0.149 4.499 4.350 -0.000 0.000 0.257 143 T C 0.476 175.182 174.700 0.010 0.000 1.162 143 T CA 0.860 62.987 62.100 0.045 0.000 1.051 143 T CB -0.265 68.640 68.868 0.061 0.000 0.953 143 T HN 0.124 nan 8.240 nan 0.000 0.535 144 S N 2.893 118.605 115.700 0.021 0.000 2.112 144 S HA 0.319 4.789 4.470 -0.000 0.000 0.151 144 S C -1.942 172.663 174.600 0.009 0.000 1.723 144 S CA -0.953 57.251 58.200 0.006 0.000 1.263 144 S CB 1.512 64.733 63.200 0.036 0.000 1.194 144 S HN 0.312 nan 8.310 nan 0.000 0.419 145 P HA 0.054 nan 4.420 nan 0.000 0.239 145 P C 0.279 177.511 177.300 -0.114 0.000 1.184 145 P CA 0.441 63.484 63.100 -0.095 0.000 0.760 145 P CB -0.290 31.180 31.700 -0.382 0.000 0.884 146 C N 0.502 119.767 119.300 -0.057 0.000 2.396 146 C HA 0.282 4.742 4.460 -0.000 0.000 0.334 146 C C 1.250 176.311 174.990 0.119 0.000 1.313 146 C CA -0.671 58.374 59.018 0.046 0.000 1.719 146 C CB -2.174 25.682 27.740 0.194 0.000 1.893 146 C HN 0.234 nan 8.230 nan 0.000 0.589 147 L N 1.341 122.621 121.223 0.093 0.000 2.439 147 L HA 0.247 4.587 4.340 -0.000 0.000 0.269 147 L C -0.294 176.592 176.870 0.025 0.000 1.179 147 L CA 0.634 55.556 54.840 0.137 0.000 0.828 147 L CB 0.543 42.705 42.059 0.171 0.000 1.106 147 L HN 0.407 nan 8.230 nan 0.000 0.467 148 H N 3.438 122.447 119.070 -0.103 0.000 2.637 148 H HA 0.302 4.858 4.556 0.000 0.000 0.363 148 H C -1.760 173.442 175.328 -0.211 0.000 1.131 148 H CA -1.623 54.301 56.048 -0.208 0.000 1.183 148 H CB 1.428 31.065 29.762 -0.208 0.000 1.637 148 H HN 0.328 nan 8.280 nan 0.000 0.531 149 P HA -0.159 nan 4.420 nan 0.000 0.219 149 P C 0.971 178.197 177.300 -0.123 0.000 1.146 149 P CA 1.272 64.243 63.100 -0.214 0.000 0.808 149 P CB 0.216 31.721 31.700 -0.326 0.000 0.779 150 T N 0.231 114.742 114.554 -0.071 0.000 2.720 150 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 150 T C 1.376 176.055 174.700 -0.034 0.000 1.037 150 T CA 1.926 64.007 62.100 -0.031 0.000 1.144 150 T CB -0.808 68.074 68.868 0.023 0.000 0.864 150 T HN 0.145 nan 8.240 nan 0.000 0.444 151 D N 0.819 121.231 120.400 0.021 0.000 2.144 151 D HA 0.031 4.671 4.640 -0.000 0.000 0.200 151 D C 2.099 178.211 176.300 -0.313 0.000 0.978 151 D CA 0.608 54.619 54.000 0.019 0.000 0.833 151 D CB -0.341 40.660 40.800 0.335 0.000 0.961 151 D HN 0.318 nan 8.370 nan 0.000 0.470 152 L N 0.370 121.455 121.223 -0.230 0.000 2.093 152 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 152 L C 2.353 179.008 176.870 -0.359 0.000 1.085 152 L CA 0.967 55.618 54.840 -0.315 0.000 0.755 152 L CB -0.340 41.663 42.059 -0.094 0.000 0.904 152 L HN 0.032 nan 8.230 nan 0.000 0.435 153 Q N 0.033 119.666 119.800 -0.277 0.000 2.123 153 Q HA -0.175 4.165 4.340 -0.000 0.000 0.199 153 Q C 2.088 177.934 176.000 -0.256 0.000 0.966 153 Q CA 1.136 56.789 55.803 -0.249 0.000 0.845 153 Q CB -0.017 28.621 28.738 -0.168 0.000 0.907 153 Q HN 0.460 nan 8.270 nan 0.000 0.439 154 K N 0.076 120.304 120.400 -0.287 0.000 2.155 154 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 154 K C 2.025 178.383 176.600 -0.403 0.000 1.052 154 K CA 0.748 56.873 56.287 -0.269 0.000 0.948 154 K CB 0.146 32.538 32.500 -0.180 0.000 0.728 154 K HN -0.013 nan 8.250 nan 0.000 0.448 155 V N 1.289 120.801 119.914 -0.669 0.000 2.379 155 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 155 V C 2.268 178.037 176.094 -0.542 0.000 1.044 155 V CA 1.879 63.711 62.300 -0.781 0.000 1.036 155 V CB -0.365 30.654 31.823 -1.341 0.000 0.664 155 V HN 0.321 nan 8.190 nan 0.000 0.453 156 A N -0.284 122.274 122.820 -0.437 0.000 1.908 156 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 156 A C 2.270 179.767 177.584 -0.145 0.000 1.181 156 A CA 2.164 54.073 52.037 -0.213 0.000 0.627 156 A CB -0.493 18.373 19.000 -0.222 0.000 0.818 156 A HN 0.654 nan 8.150 nan 0.000 0.445 157 E N -0.803 119.300 120.200 -0.162 0.000 2.152 157 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 157 E C 1.980 178.539 176.600 -0.068 0.000 0.983 157 E CA 0.918 57.258 56.400 -0.101 0.000 0.818 157 E CB -0.197 29.446 29.700 -0.095 0.000 0.758 157 E HN 0.654 nan 8.360 nan 0.000 0.467 158 M N 0.344 119.899 119.600 -0.076 0.000 2.159 158 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 158 M C 2.080 178.430 176.300 0.083 0.000 1.063 158 M CA 1.326 56.646 55.300 0.034 0.000 1.110 158 M CB -0.120 32.508 32.600 0.047 0.000 1.374 158 M HN 0.212 nan 8.290 nan 0.000 0.411 159 I N -1.146 119.449 120.570 0.042 0.000 2.830 159 I HA -0.219 3.951 4.170 -0.000 0.000 0.263 159 I C 2.614 178.738 176.117 0.012 0.000 1.230 159 I CA 0.526 61.870 61.300 0.072 0.000 1.480 159 I CB -0.432 37.623 38.000 0.092 0.000 1.095 159 I HN 0.268 nan 8.210 nan 0.000 0.455 160 R N 1.354 121.843 120.500 -0.017 0.000 2.043 160 R HA -0.027 4.313 4.340 -0.000 0.000 0.221 160 R C 1.998 178.265 176.300 -0.055 0.000 1.196 160 R CA 1.390 57.472 56.100 -0.029 0.000 0.949 160 R CB -0.345 29.935 30.300 -0.033 0.000 0.838 160 R HN 0.291 nan 8.270 nan 0.000 0.446 161 E N 0.785 120.948 120.200 -0.062 0.000 2.000 161 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 161 E C 1.839 178.357 176.600 -0.137 0.000 1.011 161 E CA 1.645 57.998 56.400 -0.078 0.000 0.836 161 E CB -0.205 29.458 29.700 -0.061 0.000 0.778 161 E HN 0.453 nan 8.360 nan 0.000 0.462 162 E N 0.070 120.151 120.200 -0.197 0.000 2.401 162 E HA -0.023 4.327 4.350 -0.000 0.000 0.199 162 E C 0.561 176.825 176.600 -0.561 0.000 1.023 162 E CA 0.292 56.436 56.400 -0.428 0.000 0.859 162 E CB -0.193 29.150 29.700 -0.595 0.000 0.780 162 E HN 0.385 nan 8.360 nan 0.000 0.523 163 G N 1.530 110.145 108.800 -0.308 0.000 2.325 163 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.274 163 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.274 163 G C -0.677 174.086 174.900 -0.228 0.000 0.921 163 G CA 0.219 45.205 45.100 -0.191 0.000 1.340 163 G HN 0.262 nan 8.290 nan 0.000 0.447 164 Y N -0.164 120.147 120.300 0.019 0.000 2.376 164 Y HA 0.362 4.912 4.550 -0.000 0.000 0.325 164 Y C 1.392 177.344 175.900 0.086 0.000 1.199 164 Y CA -0.873 57.248 58.100 0.036 0.000 1.206 164 Y CB 1.418 39.880 38.460 0.004 0.000 1.229 164 Y HN 0.258 nan 8.280 nan 0.000 0.480 165 D N -0.016 120.571 120.400 0.311 0.000 2.277 165 D HA -0.009 4.631 4.640 -0.000 0.000 0.209 165 D C -0.065 176.367 176.300 0.220 0.000 0.970 165 D CA 0.857 55.013 54.000 0.259 0.000 0.874 165 D CB 0.349 41.326 40.800 0.296 0.000 0.982 165 D HN 0.364 nan 8.370 nan 0.000 0.504 166 S N -0.229 115.616 115.700 0.243 0.000 2.572 166 S HA 0.585 5.055 4.470 -0.000 0.000 0.274 166 S C -1.069 173.646 174.600 0.193 0.000 1.150 166 S CA -0.754 57.600 58.200 0.257 0.000 0.944 166 S CB 2.118 65.489 63.200 0.286 0.000 1.071 166 S HN -0.183 nan 8.310 nan 0.000 0.479 167 V N 4.171 124.221 119.914 0.226 0.000 2.668 167 V HA 0.694 4.814 4.120 -0.000 0.000 0.304 167 V C -0.943 175.296 176.094 0.241 0.000 1.071 167 V CA -0.718 61.588 62.300 0.009 0.000 0.894 167 V CB 1.151 32.858 31.823 -0.193 0.000 1.008 167 V HN 0.951 nan 8.190 nan 0.000 0.425 168 F N 1.513 121.559 119.950 0.159 0.000 2.593 168 F HA 0.888 5.415 4.527 -0.000 0.000 0.320 168 F C 0.370 176.143 175.800 -0.045 0.000 1.060 168 F CA -1.091 56.960 58.000 0.084 0.000 0.940 168 F CB 1.533 40.508 39.000 -0.042 0.000 1.268 168 F HN 0.423 nan 8.300 nan 0.000 0.475 169 S N 1.108 116.587 115.700 -0.368 0.000 2.545 169 S HA 0.701 5.171 4.470 -0.000 0.000 0.275 169 S C -0.740 173.726 174.600 -0.223 0.000 1.299 169 S CA -0.581 57.284 58.200 -0.559 0.000 1.048 169 S CB 1.450 63.841 63.200 -1.348 0.000 0.938 169 S HN 0.805 nan 8.310 nan 0.000 0.496 170 V N 2.261 122.066 119.914 -0.182 0.000 3.130 170 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 170 V C -1.090 174.902 176.094 -0.171 0.000 1.158 170 V CA -0.638 61.584 62.300 -0.129 0.000 1.029 170 V CB 2.463 34.176 31.823 -0.183 0.000 1.057 170 V HN 0.931 nan 8.190 nan 0.000 0.436 171 V N 3.035 122.880 119.914 -0.115 0.000 2.841 171 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 171 V C -0.343 175.713 176.094 -0.065 0.000 1.090 171 V CA -0.886 61.349 62.300 -0.109 0.000 0.930 171 V CB 2.016 33.787 31.823 -0.086 0.000 1.014 171 V HN 0.854 nan 8.190 nan 0.000 0.425 172 R N 3.171 123.609 120.500 -0.104 0.000 2.297 172 R HA 0.644 4.984 4.340 -0.000 0.000 0.308 172 R C -0.597 175.691 176.300 -0.019 0.000 1.029 172 R CA -0.433 55.612 56.100 -0.092 0.000 0.929 172 R CB 0.750 30.967 30.300 -0.139 0.000 1.046 172 R HN 0.738 nan 8.270 nan 0.000 0.461 173 R N 2.443 122.962 120.500 0.032 0.000 2.725 173 R HA 0.253 4.593 4.340 -0.000 0.000 0.277 173 R C -1.219 175.060 176.300 -0.036 0.000 0.987 173 R CA -1.036 55.090 56.100 0.042 0.000 0.901 173 R CB 1.910 32.167 30.300 -0.071 0.000 1.207 173 R HN 0.638 nan 8.270 nan 0.000 0.463 174 H N 1.922 120.905 119.070 -0.145 0.000 2.439 174 H HA 0.162 4.718 4.556 0.000 0.000 0.239 174 H C -0.746 174.532 175.328 -0.083 0.000 1.432 174 H CA -0.455 55.487 56.048 -0.176 0.000 1.373 174 H CB 0.740 30.361 29.762 -0.236 0.000 1.463 174 H HN 0.345 nan 8.280 nan 0.000 0.530 175 Q N 1.002 120.830 119.800 0.046 0.000 2.323 175 Q HA 0.409 4.749 4.340 -0.000 0.000 0.271 175 Q C -1.240 174.755 176.000 -0.008 0.000 1.048 175 Q CA -1.052 54.741 55.803 -0.016 0.000 0.792 175 Q CB 1.938 30.698 28.738 0.037 0.000 1.280 175 Q HN 0.116 nan 8.270 nan 0.000 0.441 176 F N 1.410 121.514 119.950 0.256 0.000 2.456 176 F HA 0.323 4.850 4.527 0.000 0.000 0.358 176 F C 0.857 176.798 175.800 0.236 0.000 1.095 176 F CA -0.357 57.754 58.000 0.186 0.000 1.216 176 F CB 0.759 39.875 39.000 0.192 0.000 1.125 176 F HN 0.488 nan 8.300 nan 0.000 0.549 177 R N 2.656 123.325 120.500 0.281 0.000 2.486 177 R HA 0.497 4.837 4.340 -0.000 0.000 0.286 177 R C -1.853 174.489 176.300 0.070 0.000 0.999 177 R CA -0.558 55.673 56.100 0.218 0.000 0.993 177 R CB 0.895 31.273 30.300 0.130 0.000 1.084 177 R HN 0.698 nan 8.270 nan 0.000 0.487 178 W N 1.431 122.778 121.300 0.078 0.000 3.022 178 W HA 0.245 4.905 4.660 -0.000 0.000 0.335 178 W C -0.261 176.281 176.519 0.037 0.000 1.133 178 W CA -0.540 56.834 57.345 0.048 0.000 1.219 178 W CB 2.003 31.488 29.460 0.040 0.000 1.409 178 W HN 0.572 nan 8.180 nan 0.000 0.507 179 S N 1.483 117.314 115.700 0.219 0.000 2.560 179 S HA 0.098 4.568 4.470 -0.000 0.000 0.284 179 S C 0.006 174.701 174.600 0.160 0.000 1.327 179 S CA -0.192 58.093 58.200 0.142 0.000 1.055 179 S CB 0.940 64.194 63.200 0.089 0.000 0.868 179 S HN 0.522 nan 8.310 nan 0.000 0.506 180 E N 2.900 123.165 120.200 0.108 0.000 2.313 180 E HA 0.422 4.772 4.350 -0.000 0.000 0.272 180 E C 0.246 176.886 176.600 0.067 0.000 1.038 180 E CA -0.941 55.510 56.400 0.086 0.000 0.863 180 E CB 0.722 30.462 29.700 0.067 0.000 1.060 180 E HN 0.770 nan 8.360 nan 0.000 0.402 181 I N 0.832 121.434 120.570 0.054 0.000 2.519 181 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 181 I C -0.274 175.862 176.117 0.032 0.000 1.047 181 I CA -0.519 60.806 61.300 0.041 0.000 1.381 181 I CB 1.246 39.266 38.000 0.032 0.000 1.417 181 I HN 0.547 nan 8.210 nan 0.000 0.540 182 Q N 3.567 123.384 119.800 0.028 0.000 2.832 182 Q HA 0.350 4.689 4.340 -0.000 0.000 0.331 182 Q C -1.057 174.954 176.000 0.018 0.000 0.833 182 Q CA -0.730 55.086 55.803 0.022 0.000 0.794 182 Q CB 1.379 30.131 28.738 0.023 0.000 1.387 182 Q HN 0.622 nan 8.270 nan 0.000 0.508 183 K N 0.873 121.283 120.400 0.015 0.000 3.077 183 K HA -0.215 4.105 4.320 -0.000 0.000 0.264 183 K C 0.568 177.175 176.600 0.012 0.000 1.008 183 K CA 0.457 56.752 56.287 0.013 0.000 0.740 183 K CB -2.359 30.149 32.500 0.013 0.000 1.273 183 K HN 1.006 nan 8.250 nan 0.000 0.477 184 G N -0.355 108.452 108.800 0.011 0.000 2.568 184 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.334 184 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.334 184 G C 0.454 175.361 174.900 0.010 0.000 1.348 184 G CA 0.794 45.900 45.100 0.010 0.000 0.949 184 G HN 1.003 nan 8.290 nan 0.000 0.532 185 V N -2.683 117.236 119.914 0.008 0.000 3.859 185 V HA -0.248 3.872 4.120 -0.000 0.000 0.548 185 V C 1.163 177.262 176.094 0.009 0.000 0.687 185 V CA 2.114 64.419 62.300 0.008 0.000 2.116 185 V CB -0.587 31.242 31.823 0.009 0.000 2.502 185 V HN 1.674 nan 8.190 nan 0.000 0.523 186 R N 1.277 121.782 120.500 0.008 0.000 4.556 186 R HA 0.199 4.539 4.340 -0.000 0.000 0.197 186 R C 0.241 176.549 176.300 0.013 0.000 1.791 186 R CA 0.193 56.298 56.100 0.009 0.000 1.526 186 R CB -0.579 29.726 30.300 0.007 0.000 1.410 186 R HN 0.608 nan 8.270 nan 0.000 0.826 187 E N 0.405 120.614 120.200 0.016 0.000 2.415 187 E HA 0.014 4.364 4.350 -0.000 0.000 0.262 187 E C -0.949 175.668 176.600 0.028 0.000 1.038 187 E CA 0.062 56.475 56.400 0.022 0.000 0.921 187 E CB 1.255 30.969 29.700 0.023 0.000 0.950 187 E HN 0.140 nan 8.360 nan 0.000 0.438 188 V N 2.896 122.833 119.914 0.038 0.000 2.715 188 V HA 0.322 4.442 4.120 -0.000 0.000 0.310 188 V C -0.065 176.079 176.094 0.085 0.000 1.054 188 V CA -0.456 61.877 62.300 0.054 0.000 0.928 188 V CB 2.134 33.989 31.823 0.054 0.000 1.007 188 V HN 0.777 nan 8.190 nan 0.000 0.437 189 T N 4.538 119.165 114.554 0.122 0.000 2.889 189 T HA 0.466 4.816 4.350 -0.000 0.000 0.291 189 T C -0.412 174.468 174.700 0.300 0.000 0.995 189 T CA -0.203 62.023 62.100 0.210 0.000 1.092 189 T CB 0.450 69.456 68.868 0.230 0.000 0.954 189 T HN 0.851 nan 8.240 nan 0.000 0.506 190 E N 4.256 124.601 120.200 0.241 0.000 2.312 190 E HA 0.421 4.771 4.350 -0.000 0.000 0.267 190 E C -2.628 173.845 176.600 -0.211 0.000 0.894 190 E CA -2.443 53.999 56.400 0.070 0.000 0.773 190 E CB 2.206 31.904 29.700 -0.003 0.000 1.241 190 E HN 0.487 nan 8.360 nan 0.000 0.432 191 P HA 0.112 nan 4.420 nan 0.000 0.281 191 P C -0.283 176.719 177.300 -0.496 0.000 1.252 191 P CA -0.256 62.212 63.100 -1.053 0.000 0.778 191 P CB 1.009 32.045 31.700 -1.106 0.000 0.895 192 L N 2.808 123.792 121.223 -0.398 0.000 2.731 192 L HA 0.263 4.603 4.340 -0.000 0.000 0.240 192 L C 1.605 178.381 176.870 -0.156 0.000 1.120 192 L CA 0.788 55.510 54.840 -0.197 0.000 0.913 192 L CB -1.374 40.624 42.059 -0.102 0.000 1.213 192 L HN 0.304 nan 8.230 nan 0.000 0.515 193 N N -0.337 118.242 118.700 -0.202 0.000 2.606 193 N HA 0.209 4.949 4.740 -0.000 0.000 0.208 193 N C 0.359 175.772 175.510 -0.161 0.000 1.046 193 N CA 0.479 53.465 53.050 -0.107 0.000 0.891 193 N CB 1.163 39.657 38.487 0.011 0.000 1.344 193 N HN 0.231 nan 8.380 nan 0.000 0.437 194 L N -2.211 118.864 121.223 -0.246 0.000 2.171 194 L HA 0.661 5.001 4.340 -0.000 0.000 0.253 194 L C -0.734 175.947 176.870 -0.316 0.000 1.054 194 L CA -0.917 53.743 54.840 -0.301 0.000 0.927 194 L CB 1.426 43.221 42.059 -0.439 0.000 1.513 194 L HN -0.186 nan 8.230 nan 0.000 0.471 195 N N -0.027 118.504 118.700 -0.281 0.000 2.518 195 N HA 0.372 5.112 4.740 -0.000 0.000 0.254 195 N C -2.291 173.097 175.510 -0.204 0.000 0.979 195 N CA -1.853 51.068 53.050 -0.215 0.000 0.930 195 N CB 2.025 40.422 38.487 -0.150 0.000 1.152 195 N HN 0.386 nan 8.380 nan 0.000 0.505 196 P HA -0.111 nan 4.420 nan 0.000 0.217 196 P C 0.919 178.180 177.300 -0.065 0.000 1.148 196 P CA 1.239 64.298 63.100 -0.068 0.000 0.828 196 P CB 0.341 32.075 31.700 0.058 0.000 0.783 197 A N -0.988 121.792 122.820 -0.066 0.000 1.930 197 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 197 A C 0.951 178.497 177.584 -0.063 0.000 1.175 197 A CA 1.395 53.401 52.037 -0.051 0.000 0.627 197 A CB -0.347 18.626 19.000 -0.044 0.000 0.815 197 A HN 0.070 nan 8.150 nan 0.000 0.443 198 K N 0.966 121.313 120.400 -0.090 0.000 2.616 198 K HA 0.338 4.658 4.320 -0.000 0.000 0.241 198 K C -1.390 175.123 176.600 -0.146 0.000 0.961 198 K CA -0.190 56.043 56.287 -0.091 0.000 0.942 198 K CB 1.584 34.041 32.500 -0.070 0.000 1.153 198 K HN 0.346 nan 8.250 nan 0.000 0.452 199 R N 2.858 123.261 120.500 -0.162 0.000 2.254 199 R HA 0.297 4.637 4.340 -0.000 0.000 0.318 199 R C -1.865 174.352 176.300 -0.140 0.000 1.031 199 R CA -1.547 54.391 56.100 -0.270 0.000 0.905 199 R CB 0.454 30.573 30.300 -0.302 0.000 1.050 199 R HN 0.370 nan 8.270 nan 0.000 0.456 200 P HA 0.144 nan 4.420 nan 0.000 0.274 200 P C -0.660 176.767 177.300 0.212 0.000 1.256 200 P CA -0.375 62.736 63.100 0.018 0.000 0.795 200 P CB 1.014 32.618 31.700 -0.162 0.000 1.038 201 R N -0.040 120.621 120.500 0.268 0.000 2.758 201 R HA 0.334 4.674 4.340 -0.000 0.000 0.265 201 R C 1.864 178.417 176.300 0.421 0.000 1.016 201 R CA -0.930 55.342 56.100 0.286 0.000 1.040 201 R CB 0.895 31.299 30.300 0.172 0.000 1.152 201 R HN 0.332 nan 8.270 nan 0.000 0.503 202 R N 1.276 121.948 120.500 0.287 0.000 2.134 202 R HA -0.248 4.092 4.340 -0.000 0.000 0.248 202 R C 1.848 178.234 176.300 0.143 0.000 1.143 202 R CA 2.146 58.344 56.100 0.162 0.000 0.957 202 R CB -0.361 29.908 30.300 -0.051 0.000 0.867 202 R HN 0.614 nan 8.270 nan 0.000 0.441 203 Q N 0.227 120.102 119.800 0.126 0.000 2.123 203 Q HA -0.084 4.256 4.340 -0.000 0.000 0.199 203 Q C 1.491 177.596 176.000 0.175 0.000 0.966 203 Q CA 1.294 57.158 55.803 0.101 0.000 0.845 203 Q CB -0.184 28.594 28.738 0.068 0.000 0.907 203 Q HN 0.260 nan 8.270 nan 0.000 0.439 204 D N -0.124 120.429 120.400 0.255 0.000 2.357 204 D HA -0.109 4.531 4.640 -0.000 0.000 0.216 204 D C 0.149 176.686 176.300 0.395 0.000 0.973 204 D CA 0.914 55.076 54.000 0.269 0.000 0.912 204 D CB 0.031 40.970 40.800 0.232 0.000 0.900 204 D HN 0.422 nan 8.370 nan 0.000 0.501 205 W N -0.318 121.036 121.300 0.090 0.000 2.937 205 W HA 0.410 5.070 4.660 -0.000 0.000 0.360 205 W C -1.791 174.776 176.519 0.081 0.000 1.215 205 W CA -0.945 56.441 57.345 0.070 0.000 1.183 205 W CB 0.375 29.875 29.460 0.068 0.000 1.458 205 W HN -0.409 nan 8.180 nan 0.000 0.574 206 D N 1.082 121.315 120.400 -0.279 0.000 2.193 206 D HA 0.406 5.046 4.640 -0.000 0.000 0.244 206 D C 0.957 176.500 176.300 -1.262 0.000 1.064 206 D CA -0.042 53.623 54.000 -0.557 0.000 0.845 206 D CB 2.277 42.921 40.800 -0.260 0.000 1.148 206 D HN 0.579 nan 8.370 nan 0.000 0.464 207 G N 1.899 109.540 108.800 -1.932 0.000 2.311 207 G HA2 0.017 3.977 3.960 -0.000 0.000 0.274 207 G HA3 0.017 3.977 3.960 -0.000 0.000 0.274 207 G C 0.038 174.421 174.900 -0.862 0.000 1.511 207 G CA 0.123 44.032 45.100 -1.985 0.000 1.041 207 G HN 0.519 nan 8.290 nan 0.000 0.527 208 E N -1.738 118.160 120.200 -0.503 0.000 2.416 208 E HA 0.498 4.848 4.350 -0.000 0.000 0.273 208 E C -1.135 175.251 176.600 -0.355 0.000 0.935 208 E CA -0.718 55.465 56.400 -0.361 0.000 0.784 208 E CB 2.286 31.786 29.700 -0.333 0.000 1.301 208 E HN 0.175 nan 8.360 nan 0.000 0.454 209 L N 2.290 123.247 121.223 -0.443 0.000 2.296 209 L HA 0.476 4.816 4.340 -0.000 0.000 0.286 209 L C -1.215 175.416 176.870 -0.397 0.000 1.023 209 L CA -0.670 53.954 54.840 -0.359 0.000 0.812 209 L CB 0.273 42.062 42.059 -0.450 0.000 1.223 209 L HN 0.441 nan 8.230 nan 0.000 0.421 210 Y N 0.674 120.900 120.300 -0.124 0.000 2.485 210 Y HA 0.359 4.909 4.550 -0.000 0.000 0.345 210 Y C 0.292 176.168 175.900 -0.039 0.000 0.998 210 Y CA -1.088 56.976 58.100 -0.059 0.000 1.059 210 Y CB 1.358 39.786 38.460 -0.054 0.000 1.234 210 Y HN 0.498 nan 8.280 nan 0.000 0.461 211 E N 1.199 121.500 120.200 0.167 0.000 2.404 211 E HA 0.016 4.366 4.350 -0.000 0.000 0.261 211 E C -0.045 176.599 176.600 0.074 0.000 1.074 211 E CA -0.016 56.461 56.400 0.128 0.000 0.917 211 E CB 0.525 30.314 29.700 0.148 0.000 0.965 211 E HN 0.689 nan 8.360 nan 0.000 0.433 212 N N 0.810 119.506 118.700 -0.007 0.000 2.171 212 N HA 0.105 4.845 4.740 -0.000 0.000 0.212 212 N C 0.983 176.485 175.510 -0.012 0.000 1.184 212 N CA 0.376 53.408 53.050 -0.030 0.000 0.888 212 N CB 1.117 39.555 38.487 -0.081 0.000 1.038 212 N HN 0.695 nan 8.380 nan 0.000 0.517 213 G N -0.306 108.504 108.800 0.017 0.000 2.225 213 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.254 213 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.254 213 G C 1.127 176.067 174.900 0.066 0.000 0.988 213 G CA 0.629 45.808 45.100 0.132 0.000 0.625 213 G HN 0.376 nan 8.290 nan 0.000 0.527 214 S N -0.211 115.425 115.700 -0.106 0.000 2.392 214 S HA 0.209 4.679 4.470 -0.000 0.000 0.225 214 S C 0.775 175.406 174.600 0.052 0.000 1.041 214 S CA 2.202 60.347 58.200 -0.092 0.000 1.100 214 S CB -0.248 62.774 63.200 -0.297 0.000 1.029 214 S HN 1.505 nan 8.310 nan 0.000 0.424 215 F N -1.871 118.060 119.950 -0.031 0.000 2.654 215 F HA 0.683 5.210 4.527 0.000 0.000 0.308 215 F C -1.970 173.747 175.800 -0.140 0.000 1.108 215 F CA -1.974 56.069 58.000 0.071 0.000 0.957 215 F CB 0.761 39.940 39.000 0.298 0.000 1.309 215 F HN -0.084 nan 8.300 nan 0.000 0.446 216 Y N 1.993 122.666 120.300 0.623 0.000 2.349 216 Y HA 0.566 5.116 4.550 0.000 0.000 0.324 216 Y C -1.288 174.905 175.900 0.488 0.000 1.005 216 Y CA -1.344 57.080 58.100 0.539 0.000 1.240 216 Y CB 1.520 40.147 38.460 0.280 0.000 1.117 216 Y HN 0.588 nan 8.280 nan 0.000 0.463 217 F N 2.548 122.716 119.950 0.364 0.000 2.408 217 F HA 0.795 5.322 4.527 0.000 0.000 0.344 217 F C 0.370 176.300 175.800 0.217 0.000 1.112 217 F CA -0.768 57.368 58.000 0.227 0.000 1.096 217 F CB 1.371 40.455 39.000 0.139 0.000 1.129 217 F HN 0.535 nan 8.300 nan 0.000 0.486 218 A N 3.813 126.809 122.820 0.295 0.000 2.574 218 A HA 0.565 4.885 4.320 -0.000 0.000 0.297 218 A C -1.186 176.451 177.584 0.088 0.000 1.062 218 A CA -1.048 51.104 52.037 0.191 0.000 0.686 218 A CB 1.451 20.548 19.000 0.162 0.000 1.285 218 A HN 0.726 nan 8.150 nan 0.000 0.403 219 K N 0.652 121.043 120.400 -0.015 0.000 2.154 219 K HA 0.240 4.560 4.320 -0.000 0.000 0.264 219 K C 1.396 177.873 176.600 -0.206 0.000 1.008 219 K CA -0.490 55.729 56.287 -0.113 0.000 0.937 219 K CB 1.066 33.444 32.500 -0.203 0.000 1.002 219 K HN 0.764 nan 8.250 nan 0.000 0.469 220 R N 1.881 122.331 120.500 -0.084 0.000 2.113 220 R HA -0.269 4.071 4.340 -0.000 0.000 0.244 220 R C 2.034 178.307 176.300 -0.045 0.000 1.142 220 R CA 2.563 58.643 56.100 -0.033 0.000 0.953 220 R CB -0.451 29.866 30.300 0.029 0.000 0.860 220 R HN 0.848 nan 8.270 nan 0.000 0.438 221 H N -0.716 118.394 119.070 0.067 0.000 2.456 221 H HA -0.049 4.507 4.556 -0.000 0.000 0.296 221 H C 1.990 177.368 175.328 0.083 0.000 1.079 221 H CA 1.519 57.605 56.048 0.063 0.000 1.322 221 H CB -0.401 29.393 29.762 0.054 0.000 1.388 221 H HN 0.247 nan 8.280 nan 0.000 0.538 222 L N -0.087 120.956 121.223 -0.300 0.000 2.007 222 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 222 L C 2.488 179.408 176.870 0.084 0.000 1.073 222 L CA 1.129 55.963 54.840 -0.010 0.000 0.744 222 L CB -0.295 41.721 42.059 -0.071 0.000 0.898 222 L HN 0.272 nan 8.230 nan 0.000 0.435 223 I N -0.113 120.468 120.570 0.019 0.000 2.118 223 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 223 I C 2.436 178.580 176.117 0.044 0.000 1.070 223 I CA 1.604 62.926 61.300 0.037 0.000 1.327 223 I CB -0.504 37.507 38.000 0.018 0.000 1.034 223 I HN 0.305 nan 8.210 nan 0.000 0.405 224 E N 0.924 121.150 120.200 0.044 0.000 2.097 224 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 224 E C 1.960 178.600 176.600 0.067 0.000 1.000 224 E CA 1.852 58.280 56.400 0.046 0.000 0.804 224 E CB -0.296 29.435 29.700 0.052 0.000 0.740 224 E HN 0.645 nan 8.360 nan 0.000 0.454 225 M N -1.609 118.064 119.600 0.121 0.000 2.581 225 M HA 0.331 4.811 4.480 -0.000 0.000 0.224 225 M C 0.848 177.253 176.300 0.174 0.000 1.171 225 M CA 0.735 56.133 55.300 0.163 0.000 0.993 225 M CB 0.266 32.998 32.600 0.221 0.000 1.685 225 M HN 0.043 nan 8.290 nan 0.000 0.479 226 G N 0.809 109.644 108.800 0.058 0.000 2.198 226 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 226 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 226 G C -0.839 173.877 174.900 -0.306 0.000 1.042 226 G CA -0.038 44.996 45.100 -0.110 0.000 0.791 226 G HN 0.671 nan 8.290 nan 0.000 0.502 227 Y N -1.698 118.609 120.300 0.012 0.000 2.373 227 Y HA 0.564 5.114 4.550 -0.000 0.000 0.336 227 Y C 0.924 176.835 175.900 0.018 0.000 0.979 227 Y CA -1.077 57.032 58.100 0.015 0.000 1.080 227 Y CB 1.711 40.194 38.460 0.038 0.000 1.190 227 Y HN -0.016 nan 8.280 nan 0.000 0.446 228 L N 1.617 122.911 121.223 0.118 0.000 2.270 228 L HA 0.128 4.468 4.340 -0.000 0.000 0.210 228 L C 0.036 177.025 176.870 0.198 0.000 1.104 228 L CA 1.186 56.092 54.840 0.110 0.000 0.804 228 L CB -0.127 41.930 42.059 -0.003 0.000 0.937 228 L HN 0.595 nan 8.230 nan 0.000 0.450 229 Q N -1.270 118.650 119.800 0.199 0.000 2.320 229 Q HA 0.635 4.975 4.340 -0.000 0.000 0.268 229 Q C -0.238 175.887 176.000 0.209 0.000 1.023 229 Q CA -0.099 55.832 55.803 0.214 0.000 0.744 229 Q CB 2.038 30.804 28.738 0.047 0.000 1.246 229 Q HN 0.131 nan 8.270 nan 0.000 0.462 230 G N 0.328 109.234 108.800 0.177 0.000 2.489 230 G HA2 0.633 4.593 3.960 -0.000 0.000 0.305 230 G HA3 0.633 4.593 3.960 -0.000 0.000 0.305 230 G C -0.136 174.827 174.900 0.105 0.000 1.311 230 G CA 0.127 45.267 45.100 0.067 0.000 0.813 230 G HN 0.854 nan 8.290 nan 0.000 0.480 231 G N -0.280 108.557 108.800 0.062 0.000 2.574 231 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.282 231 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.282 231 G C 0.501 175.481 174.900 0.133 0.000 1.257 231 G CA 0.670 45.838 45.100 0.113 0.000 0.956 231 G HN 1.142 nan 8.290 nan 0.000 0.560 232 K N 0.930 121.436 120.400 0.177 0.000 2.095 232 K HA 0.322 4.642 4.320 -0.000 0.000 0.258 232 K C 0.904 177.689 176.600 0.307 0.000 1.120 232 K CA 0.005 56.436 56.287 0.240 0.000 1.026 232 K CB -0.498 32.143 32.500 0.235 0.000 1.256 232 K HN 0.360 nan 8.250 nan 0.000 0.360 233 M N 2.625 122.326 119.600 0.168 0.000 2.235 233 M HA 0.315 4.795 4.480 -0.000 0.000 0.351 233 M C -0.258 175.910 176.300 -0.220 0.000 1.178 233 M CA -0.202 55.139 55.300 0.070 0.000 1.143 233 M CB 1.632 34.332 32.600 0.166 0.000 1.530 233 M HN 0.620 nan 8.290 nan 0.000 0.461 234 A N 2.827 125.370 122.820 -0.462 0.000 2.572 234 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 234 A C -1.712 175.369 177.584 -0.839 0.000 1.072 234 A CA -0.738 50.801 52.037 -0.829 0.000 0.691 234 A CB 1.175 19.277 19.000 -1.496 0.000 1.291 234 A HN 0.779 nan 8.150 nan 0.000 0.404 235 Y N -1.054 118.825 120.300 -0.703 0.000 2.534 235 Y HA 0.804 5.354 4.550 0.000 0.000 0.329 235 Y C -0.953 174.711 175.900 -0.393 0.000 1.154 235 Y CA -2.485 55.083 58.100 -0.886 0.000 1.192 235 Y CB 0.814 38.882 38.460 -0.654 0.000 1.275 235 Y HN 0.682 nan 8.280 nan 0.000 0.491 236 Y N 1.171 121.407 120.300 -0.107 0.000 2.349 236 Y HA 0.331 4.881 4.550 0.000 0.000 0.324 236 Y C -0.577 175.305 175.900 -0.030 0.000 1.005 236 Y CA -1.428 56.663 58.100 -0.016 0.000 1.240 236 Y CB 1.223 39.697 38.460 0.023 0.000 1.117 236 Y HN 0.898 nan 8.280 nan 0.000 0.463 237 E N 6.967 126.913 120.200 -0.424 0.000 2.265 237 E HA 0.248 4.598 4.350 -0.000 0.000 0.272 237 E C -0.805 175.471 176.600 -0.539 0.000 1.067 237 E CA -0.083 56.066 56.400 -0.417 0.000 0.900 237 E CB 0.530 30.044 29.700 -0.310 0.000 1.017 237 E HN 0.748 nan 8.360 nan 0.000 0.431 238 M N 3.301 122.707 119.600 -0.324 0.000 2.573 238 M HA 0.391 4.871 4.480 -0.000 0.000 0.309 238 M C 0.270 176.486 176.300 -0.141 0.000 1.202 238 M CA -0.734 54.456 55.300 -0.183 0.000 0.975 238 M CB 1.510 34.080 32.600 -0.051 0.000 1.600 238 M HN 0.336 nan 8.290 nan 0.000 0.479 239 R N 0.243 120.697 120.500 -0.077 0.000 2.643 239 R HA 0.186 4.526 4.340 -0.000 0.000 0.270 239 R C 1.027 177.193 176.300 -0.222 0.000 1.061 239 R CA 0.094 56.098 56.100 -0.160 0.000 1.107 239 R CB 0.338 30.521 30.300 -0.195 0.000 0.999 239 R HN 0.907 nan 8.270 nan 0.000 0.460 240 A N 3.258 125.925 122.820 -0.255 0.000 1.908 240 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 240 A C 1.725 179.082 177.584 -0.378 0.000 1.181 240 A CA 1.713 53.592 52.037 -0.265 0.000 0.627 240 A CB -0.399 18.457 19.000 -0.241 0.000 0.818 240 A HN 0.882 nan 8.150 nan 0.000 0.445 241 E N -0.063 119.775 120.200 -0.603 0.000 2.331 241 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 241 E C 0.671 176.879 176.600 -0.654 0.000 1.008 241 E CA 1.317 57.151 56.400 -0.943 0.000 0.843 241 E CB -0.643 28.153 29.700 -1.506 0.000 0.761 241 E HN 0.809 nan 8.360 nan 0.000 0.507 242 H N -0.011 118.926 119.070 -0.221 0.000 2.594 242 H HA 0.331 4.887 4.556 0.000 0.000 0.279 242 H C 0.497 175.773 175.328 -0.085 0.000 1.042 242 H CA -0.015 55.980 56.048 -0.088 0.000 1.177 242 H CB 0.745 30.502 29.762 -0.007 0.000 1.524 242 H HN 0.050 nan 8.280 nan 0.000 0.537 243 S N 0.589 116.254 115.700 -0.059 0.000 2.575 243 S HA 0.151 4.621 4.470 -0.000 0.000 0.237 243 S C 0.560 175.108 174.600 -0.087 0.000 0.975 243 S CA -0.246 57.911 58.200 -0.071 0.000 0.960 243 S CB 0.626 63.765 63.200 -0.101 0.000 0.822 243 S HN -0.042 nan 8.310 nan 0.000 0.472 244 V N 3.064 122.921 119.914 -0.095 0.000 2.353 244 V HA 0.211 4.331 4.120 -0.000 0.000 0.264 244 V C 0.508 176.556 176.094 -0.077 0.000 1.049 244 V CA -1.042 61.200 62.300 -0.095 0.000 0.896 244 V CB 0.634 32.389 31.823 -0.112 0.000 1.025 244 V HN 0.390 nan 8.190 nan 0.000 0.475 245 D N 3.384 123.750 120.400 -0.058 0.000 2.378 245 D HA 0.019 4.659 4.640 -0.000 0.000 0.238 245 D C 0.975 177.244 176.300 -0.051 0.000 1.180 245 D CA -0.413 53.564 54.000 -0.038 0.000 0.895 245 D CB 1.131 41.922 40.800 -0.015 0.000 1.192 245 D HN 0.248 nan 8.370 nan 0.000 0.438 246 I N 2.069 122.615 120.570 -0.040 0.000 2.163 246 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 246 I C 1.763 177.888 176.117 0.013 0.000 1.081 246 I CA 1.215 62.488 61.300 -0.044 0.000 1.353 246 I CB -1.068 36.934 38.000 0.003 0.000 1.054 246 I HN 0.429 nan 8.210 nan 0.000 0.407 247 D N 0.608 121.030 120.400 0.036 0.000 2.221 247 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 247 D C 2.317 178.629 176.300 0.020 0.000 0.982 247 D CA 0.709 54.735 54.000 0.043 0.000 0.857 247 D CB -0.133 40.691 40.800 0.039 0.000 0.934 247 D HN 0.129 nan 8.370 nan 0.000 0.475 248 V N 0.843 120.755 119.914 -0.003 0.000 2.283 248 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 248 V C 1.866 177.949 176.094 -0.019 0.000 1.039 248 V CA 1.583 63.872 62.300 -0.019 0.000 1.016 248 V CB -0.357 31.441 31.823 -0.040 0.000 0.650 248 V HN 0.127 nan 8.190 nan 0.000 0.449 249 D N -0.940 119.443 120.400 -0.028 0.000 2.218 249 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 249 D C 1.690 177.992 176.300 0.003 0.000 0.976 249 D CA 1.529 55.514 54.000 -0.026 0.000 0.853 249 D CB 0.162 40.931 40.800 -0.051 0.000 0.939 249 D HN 0.496 nan 8.370 nan 0.000 0.481 250 I N -0.756 119.829 120.570 0.024 0.000 4.781 250 I HA -0.403 3.767 4.170 -0.000 0.000 0.042 250 I C 0.450 176.621 176.117 0.089 0.000 0.631 250 I CA 1.413 62.744 61.300 0.052 0.000 0.598 250 I CB -0.860 37.161 38.000 0.035 0.000 0.578 250 I HN -0.026 nan 8.210 nan 0.000 0.154 251 D N 2.360 122.803 120.400 0.071 0.000 2.349 251 D HA -0.058 4.582 4.640 -0.000 0.000 0.266 251 D C 0.812 177.194 176.300 0.138 0.000 1.293 251 D CA 0.215 54.276 54.000 0.101 0.000 0.926 251 D CB 0.279 41.116 40.800 0.062 0.000 1.090 251 D HN 0.390 nan 8.370 nan 0.000 0.502 252 W N 6.366 127.666 121.300 0.001 0.000 2.304 252 W HA -0.186 4.474 4.660 0.000 0.000 0.315 252 W C -1.062 175.459 176.519 0.003 0.000 1.233 252 W CA 1.200 58.546 57.345 0.001 0.000 1.261 252 W CB -1.276 28.189 29.460 0.007 0.000 1.150 252 W HN 0.482 nan 8.180 nan 0.000 0.494 253 P HA -0.234 nan 4.420 nan 0.000 0.217 253 P C 1.849 179.136 177.300 -0.021 0.000 1.148 253 P CA 1.967 65.124 63.100 0.096 0.000 0.828 253 P CB -0.463 31.313 31.700 0.127 0.000 0.783 254 I N -0.012 120.547 120.570 -0.018 0.000 2.264 254 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 254 I C 2.547 178.601 176.117 -0.106 0.000 1.111 254 I CA 1.503 62.779 61.300 -0.041 0.000 1.382 254 I CB -0.815 37.173 38.000 -0.020 0.000 1.060 254 I HN -0.063 nan 8.210 nan 0.000 0.418 255 A N 0.326 123.024 122.820 -0.204 0.000 1.969 255 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 255 A C 2.212 179.590 177.584 -0.344 0.000 1.169 255 A CA 1.260 53.110 52.037 -0.312 0.000 0.635 255 A CB -0.413 18.287 19.000 -0.501 0.000 0.810 255 A HN 0.419 nan 8.150 nan 0.000 0.445 256 E N -0.456 119.553 120.200 -0.319 0.000 2.031 256 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 256 E C 2.121 178.650 176.600 -0.118 0.000 0.994 256 E CA 1.216 57.488 56.400 -0.214 0.000 0.800 256 E CB -0.214 29.433 29.700 -0.087 0.000 0.752 256 E HN 0.512 nan 8.360 nan 0.000 0.447 257 Q N 0.409 120.166 119.800 -0.072 0.000 2.226 257 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 257 Q C 2.048 178.026 176.000 -0.036 0.000 0.975 257 Q CA 0.975 56.758 55.803 -0.034 0.000 0.866 257 Q CB -0.269 28.459 28.738 -0.015 0.000 0.915 257 Q HN 0.214 nan 8.270 nan 0.000 0.440 258 R N 0.274 120.746 120.500 -0.047 0.000 2.066 258 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 258 R C 2.261 178.558 176.300 -0.004 0.000 1.131 258 R CA 1.504 57.631 56.100 0.044 0.000 0.955 258 R CB -0.040 30.268 30.300 0.014 0.000 0.851 258 R HN 0.213 nan 8.270 nan 0.000 0.432 259 V N -0.163 119.616 119.914 -0.224 0.000 2.407 259 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 259 V C 2.337 178.290 176.094 -0.235 0.000 1.055 259 V CA 1.560 63.589 62.300 -0.451 0.000 1.049 259 V CB -0.842 30.319 31.823 -1.104 0.000 0.662 259 V HN 0.245 nan 8.190 nan 0.000 0.455 260 L N -0.008 121.204 121.223 -0.018 0.000 2.046 260 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 260 L C 2.872 179.904 176.870 0.270 0.000 1.077 260 L CA 2.204 57.209 54.840 0.274 0.000 0.747 260 L CB -0.490 41.657 42.059 0.148 0.000 0.896 260 L HN 0.330 nan 8.230 nan 0.000 0.432 261 R N -0.361 120.120 120.500 -0.032 0.000 2.210 261 R HA -0.029 4.311 4.340 -0.000 0.000 0.203 261 R C 1.072 177.037 176.300 -0.558 0.000 1.010 261 R CA 1.293 57.180 56.100 -0.355 0.000 1.008 261 R CB 0.074 29.991 30.300 -0.639 0.000 0.923 261 R HN 0.262 nan 8.270 nan 0.000 0.469 262 F N -1.326 118.700 119.950 0.125 0.000 2.838 262 F HA 0.479 5.006 4.527 -0.000 0.000 0.329 262 F C 1.004 176.954 175.800 0.250 0.000 1.116 262 F CA -0.375 57.745 58.000 0.199 0.000 1.155 262 F CB 0.818 39.891 39.000 0.121 0.000 1.106 262 F HN 0.057 nan 8.300 nan 0.000 0.538 263 G N -0.554 108.265 108.800 0.033 0.000 2.557 263 G HA2 0.215 4.175 3.960 -0.000 0.000 0.292 263 G HA3 0.215 4.175 3.960 -0.000 0.000 0.292 263 G C -1.846 172.754 174.900 -0.499 0.000 1.237 263 G CA -0.285 44.654 45.100 -0.267 0.000 0.978 263 G HN 0.116 nan 8.290 nan 0.000 0.498 264 Y N 0.309 120.224 120.300 -0.643 0.000 2.353 264 Y HA 0.513 5.063 4.550 -0.000 0.000 0.340 264 Y C -0.309 175.397 175.900 -0.322 0.000 0.972 264 Y CA -1.707 56.055 58.100 -0.563 0.000 1.157 264 Y CB 0.785 38.881 38.460 -0.606 0.000 1.157 264 Y HN 0.287 nan 8.280 nan 0.000 0.495 265 F N 4.996 124.670 119.950 -0.461 0.000 2.701 265 F HA 0.396 4.923 4.527 -0.000 0.000 0.295 265 F C 1.437 176.865 175.800 -0.621 0.000 1.165 265 F CA 0.220 57.988 58.000 -0.385 0.000 1.399 265 F CB -0.398 38.517 39.000 -0.141 0.000 0.996 265 F HN 0.871 nan 8.300 nan 0.000 0.513 266 G N 0.618 108.716 108.800 -1.170 0.000 2.539 266 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 266 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 266 G C 0.089 174.828 174.900 -0.269 0.000 1.233 266 G CA 0.015 44.751 45.100 -0.606 0.000 0.936 266 G HN 0.625 nan 8.290 nan 0.000 0.571 267 K N 0.000 120.377 120.400 -0.038 0.000 2.780 267 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 267 K CA 0.000 56.304 56.287 0.028 0.000 0.838 267 K CB 0.000 32.507 32.500 0.012 0.000 1.064 267 K HN 0.000 nan 8.250 nan 0.000 0.543