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 3gle_1_B DATA FIRST_RESID 27 DATA SEQUENCE VNGAKLTVTK NLDLVNSNAL IPNTDFTFKI EPDTTVNEDG NKFKGVALNT DATA SEQUENCE PMTKVTYTNS DKGGSNTKTA EFDFSEVTFE KPGVYYYKVT EEKIDKVPGV DATA SEQUENCE SYDTTSYTVQ VHVLWNEEQQ KPVATYIVGY KEGSKVPIQF KASLDSTTLT DATA SEQUENCE VKKKVSGTGG DRSKDFNFGL TLKANQYYKA SEKVMIEKTT KGGQAPVQTE DATA SEQUENCE ASIDQLYHFT LKDGESIKVT NLPVGVDYVV TEDDYKSEKY TTNVEVSPQD DATA SEQUENCE GAVKNIAGNS TEQETSTDKD MTITFTNKKV F 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 27 V HA 0.000 nan 4.120 nan 0.000 0.244 27 V C 0.000 176.145 176.094 0.085 0.000 1.182 27 V CA 0.000 62.339 62.300 0.064 0.000 1.235 27 V CB 0.000 31.827 31.823 0.006 0.000 1.184 28 N N 2.676 121.379 118.700 0.004 0.000 2.381 28 N HA 0.893 5.707 4.740 0.125 0.000 0.254 28 N C 0.530 175.966 175.510 -0.122 0.000 1.264 28 N CA 0.843 53.792 53.050 -0.169 0.000 0.942 28 N CB 1.203 39.546 38.487 -0.241 0.000 1.190 28 N HN 2.003 nan 8.380 nan 0.000 0.495 29 G N -2.217 106.487 108.800 -0.161 0.000 2.392 29 G HA2 0.373 4.408 3.960 0.125 0.000 0.677 29 G HA3 0.373 4.408 3.960 0.125 0.000 0.677 29 G C -1.087 173.771 174.900 -0.069 0.000 1.334 29 G CA -0.276 44.769 45.100 -0.091 0.000 0.961 29 G HN 0.743 nan 8.290 nan 0.000 0.616 30 A N 0.133 122.946 122.820 -0.011 0.000 2.793 30 A HA 0.699 5.093 4.320 0.125 0.000 0.301 30 A C 0.506 178.186 177.584 0.159 0.000 1.172 30 A CA 0.406 52.476 52.037 0.056 0.000 0.973 30 A CB -0.003 19.058 19.000 0.101 0.000 1.164 30 A HN 0.580 nan 8.150 nan 0.000 0.542 31 K N -0.580 119.887 120.400 0.113 0.000 2.426 31 K HA 0.682 5.077 4.320 0.125 0.000 0.251 31 K C -1.746 174.941 176.600 0.146 0.000 0.941 31 K CA -0.786 55.606 56.287 0.175 0.000 0.808 31 K CB 2.598 35.158 32.500 0.100 0.000 1.265 31 K HN 0.160 nan 8.250 nan 0.000 0.432 32 L N 1.223 122.584 121.223 0.231 0.000 2.372 32 L HA 0.346 4.761 4.340 0.125 0.000 0.274 32 L C -0.704 176.243 176.870 0.129 0.000 0.988 32 L CA -0.029 54.922 54.840 0.184 0.000 0.833 32 L CB 1.964 44.208 42.059 0.309 0.000 1.236 32 L HN 0.641 nan 8.230 nan 0.000 0.410 33 T N 4.124 118.693 114.554 0.025 0.000 2.869 33 T HA 0.594 5.019 4.350 0.125 0.000 0.295 33 T C -0.675 173.975 174.700 -0.084 0.000 0.987 33 T CA -0.227 61.849 62.100 -0.040 0.000 1.109 33 T CB 0.452 69.286 68.868 -0.056 0.000 0.932 33 T HN 0.402 nan 8.240 nan 0.000 0.518 34 V N 5.350 125.174 119.914 -0.151 0.000 2.417 34 V HA 0.437 4.632 4.120 0.125 0.000 0.291 34 V C 0.346 176.295 176.094 -0.242 0.000 1.024 34 V CA -0.723 61.431 62.300 -0.244 0.000 0.861 34 V CB 2.060 33.634 31.823 -0.415 0.000 0.985 34 V HN 1.017 nan 8.190 nan 0.000 0.436 35 T N 4.804 119.231 114.554 -0.211 0.000 2.794 35 T HA 0.498 4.923 4.350 0.125 0.000 0.280 35 T C -0.377 174.282 174.700 -0.069 0.000 0.987 35 T CA -0.572 61.452 62.100 -0.127 0.000 0.993 35 T CB 1.322 70.127 68.868 -0.104 0.000 0.939 35 T HN 0.530 nan 8.240 nan 0.000 0.449 36 K N 3.348 123.756 120.400 0.014 0.000 2.323 36 K HA 0.476 4.871 4.320 0.125 0.000 0.259 36 K C -0.817 175.847 176.600 0.106 0.000 0.947 36 K CA -0.627 55.728 56.287 0.113 0.000 0.819 36 K CB 0.702 33.361 32.500 0.265 0.000 1.109 36 K HN 0.405 nan 8.250 nan 0.000 0.429 37 N N 3.581 122.308 118.700 0.045 0.000 2.272 37 N HA 0.423 5.238 4.740 0.125 0.000 0.305 37 N C -1.439 174.026 175.510 -0.076 0.000 1.103 37 N CA -0.636 52.428 53.050 0.023 0.000 0.791 37 N CB 1.502 39.993 38.487 0.006 0.000 1.356 37 N HN 0.287 nan 8.380 nan 0.000 0.486 38 L N 1.413 122.587 121.223 -0.082 0.000 2.313 38 L HA 0.305 4.720 4.340 0.125 0.000 0.283 38 L C -0.252 176.568 176.870 -0.083 0.000 1.013 38 L CA -0.463 54.278 54.840 -0.165 0.000 0.816 38 L CB 1.079 42.987 42.059 -0.252 0.000 1.236 38 L HN 0.419 nan 8.230 nan 0.000 0.419 39 D N 3.064 123.415 120.400 -0.081 0.000 2.329 39 D HA 0.409 5.124 4.640 0.125 0.000 0.232 39 D C -1.059 175.213 176.300 -0.047 0.000 1.088 39 D CA -0.294 53.677 54.000 -0.048 0.000 0.835 39 D CB 0.870 41.646 40.800 -0.039 0.000 1.078 39 D HN 0.100 nan 8.370 nan 0.000 0.495 40 L N 5.036 126.240 121.223 -0.032 0.000 2.264 40 L HA 0.223 4.638 4.340 0.125 0.000 0.289 40 L C 1.460 178.317 176.870 -0.022 0.000 1.044 40 L CA -0.358 54.465 54.840 -0.027 0.000 0.807 40 L CB 1.377 43.425 42.059 -0.018 0.000 1.192 40 L HN 0.345 nan 8.230 nan 0.000 0.425 41 V N 1.933 121.833 119.914 -0.023 0.000 2.261 41 V HA -0.151 4.044 4.120 0.125 0.000 0.246 41 V C 1.038 177.119 176.094 -0.022 0.000 1.047 41 V CA 1.357 63.644 62.300 -0.021 0.000 1.015 41 V CB -0.397 31.413 31.823 -0.021 0.000 0.642 41 V HN 0.908 nan 8.190 nan 0.000 0.446 42 N N 0.205 118.890 118.700 -0.025 0.000 2.437 42 N HA 0.065 4.879 4.740 0.125 0.000 0.259 42 N C 1.071 176.569 175.510 -0.021 0.000 0.983 42 N CA 0.649 53.683 53.050 -0.027 0.000 0.937 42 N CB 1.653 40.117 38.487 -0.037 0.000 1.122 42 N HN 0.275 nan 8.380 nan 0.000 0.499 43 S N 2.880 118.569 115.700 -0.017 0.000 2.507 43 S HA -0.021 4.524 4.470 0.125 0.000 0.235 43 S C 0.669 175.264 174.600 -0.008 0.000 0.988 43 S CA 0.496 58.690 58.200 -0.011 0.000 0.944 43 S CB -0.117 63.078 63.200 -0.009 0.000 0.762 43 S HN 0.555 nan 8.310 nan 0.000 0.526 44 N N 1.988 120.678 118.700 -0.016 0.000 2.314 44 N HA 0.332 5.147 4.740 0.125 0.000 0.200 44 N C 0.370 175.871 175.510 -0.016 0.000 1.135 44 N CA 0.484 53.525 53.050 -0.016 0.000 0.835 44 N CB 0.337 38.807 38.487 -0.028 0.000 0.989 44 N HN 0.579 nan 8.380 nan 0.000 0.478 45 A N 0.967 123.780 122.820 -0.013 0.000 2.483 45 A HA 0.214 4.609 4.320 0.125 0.000 0.238 45 A C 0.580 178.180 177.584 0.027 0.000 1.070 45 A CA -0.084 51.947 52.037 -0.010 0.000 0.770 45 A CB 0.209 19.206 19.000 -0.005 0.000 1.008 45 A HN 0.247 nan 8.150 nan 0.000 0.497 46 L N 2.443 123.689 121.223 0.038 0.000 2.397 46 L HA 0.223 4.638 4.340 0.125 0.000 0.271 46 L C -0.133 176.890 176.870 0.255 0.000 1.148 46 L CA -0.592 54.332 54.840 0.140 0.000 0.825 46 L CB 0.413 42.563 42.059 0.151 0.000 1.117 46 L HN 0.479 nan 8.230 nan 0.000 0.456 47 I N 4.165 124.867 120.570 0.220 0.000 2.325 47 I HA 0.267 4.512 4.170 0.125 0.000 0.291 47 I C -1.935 174.254 176.117 0.119 0.000 1.019 47 I CA -2.521 58.877 61.300 0.164 0.000 1.302 47 I CB 0.822 38.906 38.000 0.141 0.000 1.401 47 I HN 0.264 nan 8.210 nan 0.000 0.485 48 P HA 0.059 nan 4.420 nan 0.000 0.271 48 P C -0.658 176.578 177.300 -0.106 0.000 1.218 48 P CA -0.365 62.523 63.100 -0.353 0.000 0.780 48 P CB 0.531 32.021 31.700 -0.350 0.000 0.901 49 N N 1.090 119.728 118.700 -0.103 0.000 2.405 49 N HA 0.218 5.033 4.740 0.125 0.000 0.260 49 N C 0.252 175.803 175.510 0.068 0.000 1.152 49 N CA 0.632 53.687 53.050 0.008 0.000 0.948 49 N CB 0.109 38.578 38.487 -0.029 0.000 1.111 49 N HN 0.420 nan 8.380 nan 0.000 0.485 50 T N 0.686 115.276 114.554 0.059 0.000 2.827 50 T HA 0.172 4.597 4.350 0.125 0.000 0.328 50 T C -1.968 172.715 174.700 -0.029 0.000 1.598 50 T CA -0.743 61.353 62.100 -0.006 0.000 1.043 50 T CB 1.296 70.090 68.868 -0.123 0.000 1.447 50 T HN 0.193 nan 8.240 nan 0.000 0.491 51 D N 1.278 121.611 120.400 -0.112 0.000 2.217 51 D HA 0.580 5.295 4.640 0.125 0.000 0.248 51 D C -0.824 175.311 176.300 -0.275 0.000 1.008 51 D CA -0.024 53.930 54.000 -0.076 0.000 0.914 51 D CB 0.965 41.731 40.800 -0.056 0.000 1.182 51 D HN 0.332 nan 8.370 nan 0.000 0.451 52 F N 0.127 120.080 119.950 0.004 0.000 2.458 52 F HA 0.342 4.943 4.527 0.124 0.000 0.336 52 F C 0.789 176.242 175.800 -0.577 0.000 1.114 52 F CA -0.479 57.405 58.000 -0.193 0.000 0.987 52 F CB 1.993 40.936 39.000 -0.095 0.000 1.130 52 F HN -0.105 nan 8.300 nan 0.000 0.458 53 T N 3.948 118.192 114.554 -0.516 0.000 2.829 53 T HA 0.611 5.036 4.350 0.125 0.000 0.280 53 T C -1.078 173.139 174.700 -0.805 0.000 0.999 53 T CA -0.460 61.319 62.100 -0.535 0.000 0.983 53 T CB 0.572 69.310 68.868 -0.218 0.000 0.968 53 T HN 0.162 nan 8.240 nan 0.000 0.446 54 F N 1.981 121.969 119.950 0.063 0.000 2.495 54 F HA 0.615 5.230 4.527 0.147 0.000 0.327 54 F C 0.369 176.355 175.800 0.310 0.000 1.103 54 F CA -1.136 56.938 58.000 0.122 0.000 0.949 54 F CB 1.622 40.714 39.000 0.155 0.000 1.142 54 F HN 0.217 nan 8.300 nan 0.000 0.457 55 K N 3.465 124.124 120.400 0.431 0.000 2.270 55 K HA 0.715 5.110 4.320 0.125 0.000 0.255 55 K C -1.635 175.083 176.600 0.197 0.000 0.936 55 K CA -0.693 55.781 56.287 0.311 0.000 0.809 55 K CB 2.265 34.864 32.500 0.166 0.000 1.131 55 K HN 0.829 nan 8.250 nan 0.000 0.427 56 I N 2.326 122.871 120.570 -0.042 0.000 2.509 56 I HA 0.363 4.608 4.170 0.125 0.000 0.293 56 I C -1.368 174.756 176.117 0.010 0.000 1.020 56 I CA -0.334 60.841 61.300 -0.208 0.000 1.088 56 I CB 1.639 39.141 38.000 -0.830 0.000 1.267 56 I HN 0.783 nan 8.210 nan 0.000 0.430 57 E N 7.961 128.261 120.200 0.167 0.000 2.343 57 E HA 0.506 4.931 4.350 0.125 0.000 0.278 57 E C -2.687 174.087 176.600 0.290 0.000 0.910 57 E CA -2.305 54.216 56.400 0.202 0.000 0.757 57 E CB 2.392 32.178 29.700 0.143 0.000 1.218 57 E HN 0.233 nan 8.360 nan 0.000 0.435 58 P HA -0.033 nan 4.420 nan 0.000 0.265 58 P C -0.959 176.383 177.300 0.071 0.000 1.187 58 P CA 0.167 63.290 63.100 0.038 0.000 0.766 58 P CB 0.412 32.127 31.700 0.025 0.000 0.820 59 D N 1.921 122.356 120.400 0.057 0.000 2.336 59 D HA 0.048 4.762 4.640 0.125 0.000 0.249 59 D C 0.671 176.994 176.300 0.039 0.000 1.213 59 D CA 0.158 54.212 54.000 0.090 0.000 0.870 59 D CB 0.271 41.164 40.800 0.155 0.000 1.076 59 D HN 0.187 nan 8.370 nan 0.000 0.483 60 T N 1.470 116.044 114.554 0.034 0.000 2.904 60 T HA -0.135 4.290 4.350 0.125 0.000 0.267 60 T C 1.770 176.460 174.700 -0.017 0.000 1.059 60 T CA 1.623 63.730 62.100 0.012 0.000 1.137 60 T CB -0.229 68.651 68.868 0.019 0.000 0.879 60 T HN 0.608 nan 8.240 nan 0.000 0.467 61 T N -0.037 114.504 114.554 -0.022 0.000 3.118 61 T HA 0.154 4.579 4.350 0.125 0.000 0.260 61 T C 0.837 175.473 174.700 -0.106 0.000 1.139 61 T CA -0.238 61.833 62.100 -0.048 0.000 1.085 61 T CB -0.564 68.286 68.868 -0.030 0.000 0.934 61 T HN 0.214 nan 8.240 nan 0.000 0.518 62 V N 2.862 122.687 119.914 -0.149 0.000 2.614 62 V HA 0.318 4.512 4.120 0.125 0.000 0.291 62 V C 0.123 176.070 176.094 -0.245 0.000 1.049 62 V CA -0.833 61.297 62.300 -0.284 0.000 1.038 62 V CB 0.529 32.073 31.823 -0.464 0.000 0.980 62 V HN 0.518 nan 8.190 nan 0.000 0.481 63 N N 4.997 123.534 118.700 -0.272 0.000 2.399 63 N HA 0.080 4.894 4.740 0.125 0.000 0.259 63 N C 0.069 175.420 175.510 -0.266 0.000 1.160 63 N CA 0.284 53.202 53.050 -0.221 0.000 0.946 63 N CB 0.332 38.705 38.487 -0.190 0.000 1.156 63 N HN 0.742 nan 8.380 nan 0.000 0.489 64 E N 2.497 122.551 120.200 -0.243 0.000 1.842 64 E HA -0.016 4.409 4.350 0.125 0.000 0.278 64 E C -0.377 176.030 176.600 -0.321 0.000 1.171 64 E CA -0.302 55.903 56.400 -0.325 0.000 1.127 64 E CB -0.176 29.374 29.700 -0.250 0.000 1.100 64 E HN 0.698 nan 8.360 nan 0.000 0.456 65 D N -0.312 119.891 120.400 -0.328 0.000 2.447 65 D HA 0.045 4.760 4.640 0.125 0.000 0.265 65 D C 1.475 177.552 176.300 -0.373 0.000 1.250 65 D CA -0.410 53.428 54.000 -0.269 0.000 1.046 65 D CB 0.232 40.915 40.800 -0.195 0.000 1.095 65 D HN 0.102 nan 8.370 nan 0.000 0.555 66 G N -0.827 107.836 108.800 -0.228 0.000 2.485 66 G HA2 -0.308 3.727 3.960 0.125 0.000 0.221 66 G HA3 -0.308 3.727 3.960 0.125 0.000 0.221 66 G C 1.216 176.001 174.900 -0.192 0.000 1.115 66 G CA 0.693 45.694 45.100 -0.165 0.000 0.751 66 G HN 0.453 nan 8.290 nan 0.000 0.567 67 N N 0.052 118.614 118.700 -0.229 0.000 2.428 67 N HA 0.062 4.876 4.740 0.125 0.000 0.181 67 N C 0.599 175.983 175.510 -0.210 0.000 1.028 67 N CA 0.463 53.445 53.050 -0.112 0.000 0.877 67 N CB 0.174 38.628 38.487 -0.054 0.000 1.064 67 N HN 0.293 nan 8.380 nan 0.000 0.434 68 K N 0.476 120.653 120.400 -0.372 0.000 2.234 68 K HA 0.337 4.732 4.320 0.125 0.000 0.282 68 K C -0.929 175.299 176.600 -0.620 0.000 1.039 68 K CA -0.077 56.053 56.287 -0.263 0.000 0.928 68 K CB 0.975 33.301 32.500 -0.290 0.000 1.039 68 K HN -0.098 nan 8.250 nan 0.000 0.470 69 F N 1.145 120.981 119.950 -0.191 0.000 2.563 69 F HA 0.328 4.928 4.527 0.122 0.000 0.316 69 F C 0.234 175.989 175.800 -0.075 0.000 1.076 69 F CA -1.137 56.698 58.000 -0.274 0.000 0.921 69 F CB 1.552 40.095 39.000 -0.760 0.000 1.209 69 F HN 0.168 nan 8.300 nan 0.000 0.462 70 K N 1.209 121.697 120.400 0.146 0.000 2.448 70 K HA 0.313 4.708 4.320 0.125 0.000 0.278 70 K C 0.525 177.235 176.600 0.184 0.000 1.009 70 K CA -0.129 56.227 56.287 0.115 0.000 0.995 70 K CB 0.364 32.913 32.500 0.082 0.000 0.917 70 K HN 0.834 nan 8.250 nan 0.000 0.481 71 G N 1.184 109.934 108.800 -0.084 0.000 2.664 71 G HA2 0.184 4.218 3.960 0.125 0.000 0.242 71 G HA3 0.184 4.218 3.960 0.125 0.000 0.242 71 G C -0.441 174.455 174.900 -0.007 0.000 1.225 71 G CA -0.696 44.167 45.100 -0.394 0.000 0.849 71 G HN 0.350 nan 8.290 nan 0.000 0.581 72 V N 1.311 121.360 119.914 0.224 0.000 2.407 72 V HA 0.508 4.703 4.120 0.125 0.000 0.278 72 V C 0.987 177.206 176.094 0.208 0.000 1.037 72 V CA -0.641 61.733 62.300 0.123 0.000 0.900 72 V CB 0.874 32.589 31.823 -0.180 0.000 0.983 72 V HN 1.072 nan 8.190 nan 0.000 0.459 73 A N 5.694 128.587 122.820 0.122 0.000 2.584 73 A HA 0.290 4.685 4.320 0.125 0.000 0.239 73 A C -0.198 177.403 177.584 0.029 0.000 1.043 73 A CA 0.048 52.149 52.037 0.108 0.000 0.756 73 A CB -0.301 18.733 19.000 0.055 0.000 0.963 73 A HN 0.686 nan 8.150 nan 0.000 0.511 74 L N 2.542 123.759 121.223 -0.009 0.000 2.436 74 L HA 0.165 4.580 4.340 0.125 0.000 0.265 74 L C 1.459 178.289 176.870 -0.067 0.000 1.168 74 L CA 0.233 55.005 54.840 -0.115 0.000 0.815 74 L CB 0.357 42.271 42.059 -0.242 0.000 1.109 74 L HN 0.752 nan 8.230 nan 0.000 0.462 75 N N -0.050 118.606 118.700 -0.074 0.000 2.244 75 N HA -0.061 4.753 4.740 0.125 0.000 0.183 75 N C 0.002 175.497 175.510 -0.025 0.000 1.016 75 N CA 0.944 53.968 53.050 -0.043 0.000 0.866 75 N CB 0.005 38.466 38.487 -0.044 0.000 0.980 75 N HN 0.588 nan 8.380 nan 0.000 0.430 76 T N 2.217 116.755 114.554 -0.027 0.000 3.250 76 T HA 0.226 4.651 4.350 0.125 0.000 0.391 76 T C -2.112 172.619 174.700 0.051 0.000 1.502 76 T CA -1.123 60.983 62.100 0.009 0.000 1.320 76 T CB 2.137 71.009 68.868 0.008 0.000 1.102 76 T HN 0.114 nan 8.240 nan 0.000 0.610 77 P HA 0.204 nan 4.420 nan 0.000 0.245 77 P C -0.112 177.334 177.300 0.242 0.000 1.212 77 P CA 0.098 63.245 63.100 0.079 0.000 0.774 77 P CB 0.254 31.980 31.700 0.043 0.000 0.999 78 M N -1.239 118.512 119.600 0.252 0.000 2.457 78 M HA 0.399 4.954 4.480 0.125 0.000 0.300 78 M C -0.216 176.177 176.300 0.154 0.000 1.141 78 M CA -0.326 55.143 55.300 0.281 0.000 0.901 78 M CB 3.133 35.817 32.600 0.140 0.000 1.687 78 M HN -0.332 nan 8.290 nan 0.000 0.449 79 T N 1.460 116.051 114.554 0.062 0.000 2.831 79 T HA 0.841 5.266 4.350 0.125 0.000 0.287 79 T C -1.817 172.913 174.700 0.051 0.000 1.070 79 T CA -0.611 61.447 62.100 -0.069 0.000 1.010 79 T CB 1.635 70.277 68.868 -0.378 0.000 1.264 79 T HN 0.799 nan 8.240 nan 0.000 0.532 80 K N -0.358 120.084 120.400 0.070 0.000 2.548 80 K HA 0.743 5.138 4.320 0.125 0.000 0.282 80 K C -1.542 175.162 176.600 0.173 0.000 1.006 80 K CA -0.986 55.359 56.287 0.097 0.000 0.892 80 K CB 1.476 33.970 32.500 -0.009 0.000 1.499 80 K HN 0.523 nan 8.250 nan 0.000 0.433 81 V N -2.066 117.987 119.914 0.232 0.000 2.823 81 V HA 0.681 4.876 4.120 0.125 0.000 0.312 81 V C -0.941 175.226 176.094 0.122 0.000 1.072 81 V CA -0.496 61.900 62.300 0.159 0.000 0.937 81 V CB 1.746 33.697 31.823 0.214 0.000 1.013 81 V HN 0.845 nan 8.190 nan 0.000 0.430 82 T N 3.536 118.084 114.554 -0.010 0.000 2.807 82 T HA 0.675 5.100 4.350 0.125 0.000 0.279 82 T C -1.179 173.450 174.700 -0.118 0.000 0.993 82 T CA 0.001 62.105 62.100 0.006 0.000 0.970 82 T CB 0.904 69.763 68.868 -0.016 0.000 0.950 82 T HN 0.632 nan 8.240 nan 0.000 0.441 83 Y N 1.775 122.136 120.300 0.101 0.000 2.387 83 Y HA 0.590 5.214 4.550 0.124 0.000 0.336 83 Y C 1.184 177.107 175.900 0.039 0.000 1.067 83 Y CA -0.711 57.443 58.100 0.090 0.000 1.114 83 Y CB 1.726 40.270 38.460 0.140 0.000 1.208 83 Y HN 0.702 nan 8.280 nan 0.000 0.458 84 T N -2.668 111.990 114.554 0.172 0.000 2.907 84 T HA 0.322 4.747 4.350 0.125 0.000 0.290 84 T C 0.459 175.224 174.700 0.109 0.000 1.066 84 T CA -0.949 61.211 62.100 0.100 0.000 1.012 84 T CB 1.191 70.090 68.868 0.052 0.000 1.184 84 T HN 0.671 nan 8.240 nan 0.000 0.522 85 N N 0.619 119.363 118.700 0.073 0.000 2.192 85 N HA -0.169 4.645 4.740 0.125 0.000 0.188 85 N C 1.879 177.444 175.510 0.091 0.000 1.013 85 N CA 1.364 54.469 53.050 0.092 0.000 0.863 85 N CB -0.169 38.370 38.487 0.087 0.000 0.990 85 N HN 0.758 nan 8.380 nan 0.000 0.430 86 S N 0.056 115.800 115.700 0.073 0.000 2.555 86 S HA -0.018 4.526 4.470 0.125 0.000 0.230 86 S C 1.048 175.689 174.600 0.068 0.000 0.978 86 S CA 0.599 58.836 58.200 0.061 0.000 0.934 86 S CB 0.147 63.372 63.200 0.042 0.000 0.766 86 S HN 0.150 nan 8.310 nan 0.000 0.533 87 D N 1.618 122.076 120.400 0.096 0.000 2.348 87 D HA 0.019 4.734 4.640 0.125 0.000 0.216 87 D C 0.665 177.032 176.300 0.111 0.000 0.970 87 D CA 0.503 54.572 54.000 0.116 0.000 0.889 87 D CB -0.161 40.762 40.800 0.205 0.000 0.912 87 D HN 0.520 nan 8.370 nan 0.000 0.524 88 K N 0.146 120.605 120.400 0.099 0.000 2.491 88 K HA 0.075 4.470 4.320 0.125 0.000 0.279 88 K C 1.091 177.727 176.600 0.060 0.000 1.026 88 K CA 0.983 57.318 56.287 0.080 0.000 1.070 88 K CB 0.298 32.842 32.500 0.074 0.000 0.887 88 K HN 0.209 nan 8.250 nan 0.000 0.481 89 G N 2.502 111.333 108.800 0.052 0.000 2.258 89 G HA2 -0.237 3.798 3.960 0.125 0.000 0.233 89 G HA3 -0.237 3.798 3.960 0.125 0.000 0.233 89 G C 0.493 175.417 174.900 0.039 0.000 1.006 89 G CA -0.014 45.109 45.100 0.038 0.000 0.620 89 G HN 0.914 nan 8.290 nan 0.000 0.511 90 G N 0.108 108.939 108.800 0.052 0.000 2.494 90 G HA2 0.534 4.568 3.960 0.125 0.000 0.270 90 G HA3 0.534 4.568 3.960 0.125 0.000 0.270 90 G C 1.499 176.432 174.900 0.055 0.000 1.423 90 G CA 1.165 46.295 45.100 0.049 0.000 1.055 90 G HN 1.325 nan 8.290 nan 0.000 0.536 91 S N -0.937 114.795 115.700 0.053 0.000 2.428 91 S HA -0.094 4.451 4.470 0.125 0.000 0.230 91 S C 1.255 175.906 174.600 0.085 0.000 1.014 91 S CA 1.206 59.438 58.200 0.053 0.000 0.957 91 S CB -0.259 62.963 63.200 0.037 0.000 0.784 91 S HN 0.667 nan 8.310 nan 0.000 0.499 92 N N 0.728 119.513 118.700 0.141 0.000 2.753 92 N HA -0.117 4.698 4.740 0.125 0.000 0.251 92 N C -0.932 174.744 175.510 0.277 0.000 1.097 92 N CA 1.437 54.657 53.050 0.282 0.000 0.786 92 N CB -2.267 36.333 38.487 0.189 0.000 1.137 92 N HN 0.538 nan 8.380 nan 0.000 0.566 93 T N 1.337 115.976 114.554 0.142 0.000 2.767 93 T HA 0.476 4.901 4.350 0.125 0.000 0.288 93 T C 0.488 175.215 174.700 0.045 0.000 0.963 93 T CA -0.216 61.940 62.100 0.093 0.000 1.019 93 T CB 1.983 70.874 68.868 0.038 0.000 0.923 93 T HN 0.029 nan 8.240 nan 0.000 0.468 94 K N 1.694 122.117 120.400 0.038 0.000 2.435 94 K HA 0.699 5.093 4.320 0.125 0.000 0.251 94 K C -0.479 176.111 176.600 -0.017 0.000 0.954 94 K CA -0.959 55.304 56.287 -0.040 0.000 0.820 94 K CB 2.156 34.548 32.500 -0.180 0.000 1.292 94 K HN 0.701 nan 8.250 nan 0.000 0.436 95 T N -1.577 112.954 114.554 -0.039 0.000 2.907 95 T HA 0.875 5.299 4.350 0.125 0.000 0.292 95 T C -0.744 173.923 174.700 -0.055 0.000 1.043 95 T CA -0.850 61.216 62.100 -0.057 0.000 1.003 95 T CB 1.981 70.812 68.868 -0.062 0.000 1.084 95 T HN 0.642 nan 8.240 nan 0.000 0.483 96 A N 1.052 123.815 122.820 -0.094 0.000 2.552 96 A HA 0.907 5.302 4.320 0.125 0.000 0.288 96 A C -1.286 176.189 177.584 -0.181 0.000 1.193 96 A CA -0.914 51.057 52.037 -0.109 0.000 0.713 96 A CB 1.648 20.615 19.000 -0.055 0.000 1.305 96 A HN 1.002 nan 8.150 nan 0.000 0.424 97 E N -0.245 119.815 120.200 -0.233 0.000 2.304 97 E HA 0.570 4.995 4.350 0.125 0.000 0.277 97 E C -1.993 174.432 176.600 -0.292 0.000 0.898 97 E CA -0.429 55.860 56.400 -0.186 0.000 0.764 97 E CB 1.259 30.913 29.700 -0.078 0.000 1.216 97 E HN 0.406 nan 8.360 nan 0.000 0.419 98 F N 2.092 122.058 119.950 0.027 0.000 2.408 98 F HA 0.273 4.825 4.527 0.042 0.000 0.344 98 F C 0.367 176.165 175.800 -0.004 0.000 1.112 98 F CA -0.597 57.385 58.000 -0.030 0.000 1.096 98 F CB 1.144 40.111 39.000 -0.056 0.000 1.129 98 F HN 0.294 nan 8.300 nan 0.000 0.486 99 D N 2.840 123.291 120.400 0.086 0.000 2.392 99 D HA 0.230 4.945 4.640 0.125 0.000 0.228 99 D C -0.155 176.120 176.300 -0.042 0.000 1.074 99 D CA -0.314 53.728 54.000 0.069 0.000 0.838 99 D CB 0.395 41.212 40.800 0.027 0.000 1.067 99 D HN 0.294 nan 8.370 nan 0.000 0.511 100 F N 1.515 121.490 119.950 0.043 0.000 2.732 100 F HA 0.019 4.559 4.527 0.022 0.000 0.303 100 F C 2.473 178.297 175.800 0.042 0.000 1.110 100 F CA 0.021 58.044 58.000 0.038 0.000 1.355 100 F CB 0.001 39.044 39.000 0.072 0.000 1.081 100 F HN 0.358 nan 8.300 nan 0.000 0.565 101 S N 0.043 115.834 115.700 0.151 0.000 2.368 101 S HA -0.209 4.335 4.470 0.125 0.000 0.225 101 S C 1.507 176.132 174.600 0.042 0.000 1.030 101 S CA 1.338 59.593 58.200 0.091 0.000 0.999 101 S CB -0.455 62.776 63.200 0.053 0.000 0.844 101 S HN 0.539 nan 8.310 nan 0.000 0.459 102 E N 0.973 121.175 120.200 0.003 0.000 2.489 102 E HA 0.178 4.603 4.350 0.125 0.000 0.193 102 E C -0.539 176.015 176.600 -0.077 0.000 1.057 102 E CA -0.163 56.218 56.400 -0.032 0.000 0.866 102 E CB 0.218 29.895 29.700 -0.040 0.000 0.916 102 E HN 0.334 nan 8.360 nan 0.000 0.500 103 V N 2.234 122.090 119.914 -0.096 0.000 2.488 103 V HA 0.031 4.226 4.120 0.125 0.000 0.277 103 V C 0.413 176.300 176.094 -0.344 0.000 1.046 103 V CA 0.027 62.161 62.300 -0.278 0.000 0.986 103 V CB 1.218 32.802 31.823 -0.398 0.000 0.989 103 V HN 0.063 nan 8.190 nan 0.000 0.475 104 T N 6.685 121.024 114.554 -0.359 0.000 2.728 104 T HA 0.505 4.930 4.350 0.125 0.000 0.296 104 T C -0.442 174.010 174.700 -0.414 0.000 0.940 104 T CA 0.049 61.997 62.100 -0.254 0.000 1.013 104 T CB -0.066 68.720 68.868 -0.136 0.000 0.912 104 T HN 0.294 nan 8.240 nan 0.000 0.484 105 F N 1.670 121.545 119.950 -0.124 0.000 2.408 105 F HA 0.327 4.920 4.527 0.110 0.000 0.344 105 F C 1.601 177.343 175.800 -0.096 0.000 1.112 105 F CA -0.899 56.966 58.000 -0.224 0.000 1.096 105 F CB 1.223 39.986 39.000 -0.394 0.000 1.129 105 F HN 0.615 nan 8.300 nan 0.000 0.486 106 E N 1.757 122.014 120.200 0.095 0.000 2.158 106 E HA -0.064 4.361 4.350 0.125 0.000 0.191 106 E C 0.042 176.709 176.600 0.112 0.000 0.982 106 E CA 0.787 57.238 56.400 0.084 0.000 0.823 106 E CB 0.279 30.015 29.700 0.059 0.000 0.766 106 E HN 0.543 nan 8.360 nan 0.000 0.468 107 K N -0.156 120.315 120.400 0.119 0.000 2.533 107 K HA 0.463 4.857 4.320 0.125 0.000 0.272 107 K C -3.162 173.530 176.600 0.153 0.000 0.985 107 K CA -2.217 54.137 56.287 0.112 0.000 0.876 107 K CB 1.490 33.997 32.500 0.011 0.000 1.452 107 K HN -0.321 nan 8.250 nan 0.000 0.439 108 P HA 0.338 nan 4.420 nan 0.000 0.272 108 P C -0.483 176.918 177.300 0.168 0.000 1.223 108 P CA 0.074 63.290 63.100 0.195 0.000 0.784 108 P CB 0.965 32.797 31.700 0.220 0.000 0.923 109 G N -0.532 108.394 108.800 0.210 0.000 2.313 109 G HA2 0.328 4.363 3.960 0.125 0.000 0.296 109 G HA3 0.328 4.363 3.960 0.125 0.000 0.296 109 G C -1.911 173.042 174.900 0.090 0.000 1.356 109 G CA -0.611 44.600 45.100 0.184 0.000 0.833 109 G HN 0.318 nan 8.290 nan 0.000 0.552 110 V N 1.109 121.026 119.914 0.005 0.000 2.333 110 V HA 0.452 4.647 4.120 0.125 0.000 0.274 110 V C -0.921 175.133 176.094 -0.067 0.000 1.028 110 V CA -0.580 61.627 62.300 -0.155 0.000 0.851 110 V CB 0.309 31.957 31.823 -0.291 0.000 1.000 110 V HN 0.521 nan 8.190 nan 0.000 0.456 111 Y N 4.092 124.366 120.300 -0.043 0.000 2.320 111 Y HA 0.538 5.162 4.550 0.124 0.000 0.334 111 Y C -0.187 175.691 175.900 -0.037 0.000 1.055 111 Y CA -0.545 57.613 58.100 0.097 0.000 1.143 111 Y CB 1.016 39.575 38.460 0.165 0.000 1.193 111 Y HN 0.519 nan 8.280 nan 0.000 0.477 112 Y N 2.882 123.195 120.300 0.021 0.000 2.341 112 Y HA 0.461 5.092 4.550 0.136 0.000 0.337 112 Y C -0.804 174.996 175.900 -0.167 0.000 1.014 112 Y CA -0.937 57.173 58.100 0.015 0.000 1.111 112 Y CB 0.797 39.253 38.460 -0.006 0.000 1.194 112 Y HN 0.507 nan 8.280 nan 0.000 0.462 113 Y N 0.845 121.315 120.300 0.284 0.000 2.634 113 Y HA 0.594 5.240 4.550 0.159 0.000 0.340 113 Y C -0.537 175.494 175.900 0.218 0.000 1.058 113 Y CA -1.531 56.712 58.100 0.238 0.000 1.081 113 Y CB 2.028 40.627 38.460 0.230 0.000 1.295 113 Y HN 0.255 nan 8.280 nan 0.000 0.487 114 K N 1.227 121.844 120.400 0.362 0.000 2.397 114 K HA 0.673 5.067 4.320 0.125 0.000 0.253 114 K C -1.721 175.041 176.600 0.270 0.000 0.932 114 K CA -0.829 55.636 56.287 0.296 0.000 0.795 114 K CB 2.584 35.224 32.500 0.232 0.000 1.159 114 K HN 0.305 nan 8.250 nan 0.000 0.424 115 V N 2.639 122.753 119.914 0.332 0.000 2.417 115 V HA 0.425 4.620 4.120 0.125 0.000 0.291 115 V C -0.007 176.427 176.094 0.567 0.000 1.024 115 V CA -0.491 62.041 62.300 0.386 0.000 0.861 115 V CB 1.519 33.584 31.823 0.403 0.000 0.985 115 V HN 1.009 nan 8.190 nan 0.000 0.436 116 T N 0.781 115.609 114.554 0.458 0.000 2.865 116 T HA 0.643 5.068 4.350 0.125 0.000 0.294 116 T C -0.765 173.980 174.700 0.075 0.000 1.119 116 T CA -0.824 61.493 62.100 0.363 0.000 1.007 116 T CB 2.270 71.273 68.868 0.224 0.000 1.225 116 T HN 0.654 nan 8.240 nan 0.000 0.515 117 E N 0.212 120.269 120.200 -0.238 0.000 2.197 117 E HA 0.345 4.770 4.350 0.125 0.000 0.281 117 E C -0.767 175.787 176.600 -0.077 0.000 0.995 117 E CA -0.517 55.713 56.400 -0.283 0.000 0.808 117 E CB 0.862 30.308 29.700 -0.424 0.000 1.093 117 E HN 0.589 nan 8.360 nan 0.000 0.394 118 E N 3.197 123.338 120.200 -0.099 0.000 2.207 118 E HA 0.391 4.816 4.350 0.125 0.000 0.270 118 E C -0.851 175.683 176.600 -0.110 0.000 0.927 118 E CA -1.057 55.302 56.400 -0.069 0.000 0.799 118 E CB 1.801 31.472 29.700 -0.049 0.000 1.172 118 E HN 0.160 nan 8.360 nan 0.000 0.404 119 K N 2.455 122.751 120.400 -0.172 0.000 2.553 119 K HA 0.222 4.617 4.320 0.125 0.000 0.250 119 K C 0.133 176.584 176.600 -0.248 0.000 0.953 119 K CA -0.332 55.795 56.287 -0.267 0.000 0.800 119 K CB 1.476 33.648 32.500 -0.546 0.000 1.243 119 K HN 0.366 nan 8.250 nan 0.000 0.435 120 I N 0.375 120.842 120.570 -0.171 0.000 2.400 120 I HA 0.005 4.250 4.170 0.125 0.000 0.248 120 I C 0.790 176.837 176.117 -0.118 0.000 1.109 120 I CA 0.851 62.080 61.300 -0.119 0.000 1.425 120 I CB 0.081 38.033 38.000 -0.080 0.000 1.094 120 I HN 0.395 nan 8.210 nan 0.000 0.425 121 D N 1.535 121.862 120.400 -0.123 0.000 2.400 121 D HA 0.202 4.917 4.640 0.125 0.000 0.272 121 D C -0.550 175.696 176.300 -0.090 0.000 1.220 121 D CA -0.472 53.485 54.000 -0.072 0.000 0.897 121 D CB 0.451 41.243 40.800 -0.014 0.000 1.134 121 D HN 0.016 nan 8.370 nan 0.000 0.507 122 K N 0.924 121.225 120.400 -0.164 0.000 2.451 122 K HA 0.165 4.560 4.320 0.125 0.000 0.280 122 K C 0.073 176.656 176.600 -0.028 0.000 1.020 122 K CA -0.211 55.957 56.287 -0.197 0.000 1.008 122 K CB 1.281 33.609 32.500 -0.287 0.000 0.917 122 K HN 0.123 nan 8.250 nan 0.000 0.478 123 V N 6.308 126.241 119.914 0.032 0.000 2.555 123 V HA 0.085 4.280 4.120 0.125 0.000 0.286 123 V C -1.986 174.026 176.094 -0.137 0.000 1.044 123 V CA -1.826 60.312 62.300 -0.271 0.000 1.026 123 V CB 0.775 32.334 31.823 -0.439 0.000 0.981 123 V HN 0.668 nan 8.190 nan 0.000 0.480 124 P HA 0.176 nan 4.420 nan 0.000 0.266 124 P C 0.978 178.263 177.300 -0.025 0.000 1.195 124 P CA 1.318 64.393 63.100 -0.041 0.000 0.768 124 P CB 0.588 32.290 31.700 0.002 0.000 0.838 125 G N 1.089 109.895 108.800 0.010 0.000 2.184 125 G HA2 -0.223 3.812 3.960 0.125 0.000 0.264 125 G HA3 -0.223 3.812 3.960 0.125 0.000 0.264 125 G C 0.027 174.920 174.900 -0.011 0.000 0.975 125 G CA 0.019 45.123 45.100 0.006 0.000 0.642 125 G HN 0.531 nan 8.290 nan 0.000 0.536 126 V N 1.668 121.571 119.914 -0.019 0.000 2.370 126 V HA 0.599 4.794 4.120 0.125 0.000 0.279 126 V C 0.524 176.577 176.094 -0.069 0.000 1.029 126 V CA -0.192 62.047 62.300 -0.102 0.000 0.870 126 V CB 1.695 33.384 31.823 -0.224 0.000 0.984 126 V HN 0.309 nan 8.190 nan 0.000 0.451 127 S N 4.593 120.238 115.700 -0.092 0.000 2.475 127 S HA 0.581 5.126 4.470 0.125 0.000 0.281 127 S C -0.803 173.751 174.600 -0.077 0.000 1.198 127 S CA -0.281 57.920 58.200 0.002 0.000 1.063 127 S CB 0.312 63.519 63.200 0.011 0.000 0.972 127 S HN 0.524 nan 8.310 nan 0.000 0.486 128 Y N 1.469 121.828 120.300 0.099 0.000 2.330 128 Y HA 0.227 4.851 4.550 0.122 0.000 0.336 128 Y C 0.674 176.648 175.900 0.123 0.000 1.036 128 Y CA -0.964 57.216 58.100 0.134 0.000 1.125 128 Y CB 0.654 39.186 38.460 0.120 0.000 1.194 128 Y HN 0.509 nan 8.280 nan 0.000 0.469 129 D N 1.664 122.220 120.400 0.261 0.000 2.450 129 D HA -0.035 4.680 4.640 0.125 0.000 0.247 129 D C 0.931 177.404 176.300 0.289 0.000 1.162 129 D CA 0.434 54.601 54.000 0.278 0.000 0.879 129 D CB 1.055 42.109 40.800 0.424 0.000 1.163 129 D HN 0.761 nan 8.370 nan 0.000 0.472 130 T N -0.361 114.324 114.554 0.220 0.000 3.086 130 T HA 0.063 4.488 4.350 0.125 0.000 0.250 130 T C 0.787 175.595 174.700 0.180 0.000 1.074 130 T CA -0.358 61.849 62.100 0.179 0.000 0.988 130 T CB -0.163 68.777 68.868 0.120 0.000 0.988 130 T HN 0.223 nan 8.240 nan 0.000 0.530 131 T N 3.050 117.735 114.554 0.219 0.000 2.902 131 T HA 0.282 4.707 4.350 0.125 0.000 0.301 131 T C 0.055 174.854 174.700 0.166 0.000 1.012 131 T CA 0.038 62.185 62.100 0.077 0.000 1.151 131 T CB 0.860 69.656 68.868 -0.119 0.000 0.946 131 T HN 0.371 nan 8.240 nan 0.000 0.542 132 S N 2.884 118.595 115.700 0.017 0.000 2.498 132 S HA 0.504 5.049 4.470 0.125 0.000 0.317 132 S C -1.065 173.518 174.600 -0.027 0.000 1.090 132 S CA -0.809 57.458 58.200 0.111 0.000 1.089 132 S CB 0.149 63.426 63.200 0.127 0.000 0.997 132 S HN 0.513 nan 8.310 nan 0.000 0.470 133 Y N 2.397 122.827 120.300 0.218 0.000 2.310 133 Y HA 0.344 4.988 4.550 0.156 0.000 0.326 133 Y C 1.229 177.255 175.900 0.209 0.000 1.151 133 Y CA -0.460 57.744 58.100 0.174 0.000 1.195 133 Y CB 1.294 39.832 38.460 0.130 0.000 1.210 133 Y HN 0.435 nan 8.280 nan 0.000 0.483 134 T N 3.419 118.200 114.554 0.378 0.000 2.767 134 T HA 0.440 4.865 4.350 0.125 0.000 0.288 134 T C -0.585 174.341 174.700 0.377 0.000 0.963 134 T CA -0.582 61.733 62.100 0.359 0.000 1.019 134 T CB 0.454 69.519 68.868 0.328 0.000 0.923 134 T HN 0.286 nan 8.240 nan 0.000 0.468 135 V N 4.778 124.887 119.914 0.325 0.000 2.417 135 V HA 0.345 4.540 4.120 0.125 0.000 0.291 135 V C -0.051 176.145 176.094 0.170 0.000 1.024 135 V CA -0.816 61.631 62.300 0.245 0.000 0.861 135 V CB 1.615 33.569 31.823 0.218 0.000 0.985 135 V HN 0.812 nan 8.190 nan 0.000 0.436 136 Q N 3.223 123.069 119.800 0.077 0.000 2.314 136 Q HA 0.572 4.987 4.340 0.125 0.000 0.259 136 Q C -1.104 174.898 176.000 0.004 0.000 0.951 136 Q CA -0.537 55.185 55.803 -0.136 0.000 0.909 136 Q CB 2.458 31.133 28.738 -0.104 0.000 1.236 136 Q HN 0.589 nan 8.270 nan 0.000 0.444 137 V N 3.241 123.145 119.914 -0.017 0.000 2.347 137 V HA 0.177 4.372 4.120 0.125 0.000 0.280 137 V C -0.764 175.299 176.094 -0.051 0.000 1.021 137 V CA -0.774 61.493 62.300 -0.055 0.000 0.847 137 V CB 0.779 32.533 31.823 -0.116 0.000 0.990 137 V HN 0.708 nan 8.190 nan 0.000 0.444 138 H N 3.005 122.048 119.070 -0.045 0.000 2.761 138 H HA 0.466 5.093 4.556 0.118 0.000 0.284 138 H C -0.287 175.021 175.328 -0.035 0.000 1.105 138 H CA -0.179 55.894 56.048 0.041 0.000 1.352 138 H CB 1.166 31.041 29.762 0.189 0.000 1.423 138 H HN 0.424 nan 8.280 nan 0.000 0.464 139 V N 6.400 126.315 119.914 0.001 0.000 2.328 139 V HA 0.227 4.422 4.120 0.125 0.000 0.278 139 V C -0.024 176.110 176.094 0.066 0.000 1.021 139 V CA -0.602 61.642 62.300 -0.093 0.000 0.838 139 V CB 0.660 32.285 31.823 -0.330 0.000 0.999 139 V HN 0.587 nan 8.190 nan 0.000 0.447 140 L N 3.209 124.473 121.223 0.069 0.000 2.334 140 L HA 0.504 4.919 4.340 0.125 0.000 0.272 140 L C 0.038 176.999 176.870 0.151 0.000 1.020 140 L CA -0.583 54.341 54.840 0.140 0.000 0.812 140 L CB 1.861 44.000 42.059 0.133 0.000 1.264 140 L HN 0.686 nan 8.230 nan 0.000 0.439 141 W N 3.982 125.308 121.300 0.044 0.000 2.322 141 W HA -0.008 4.728 4.660 0.127 0.000 0.328 141 W C -0.419 176.116 176.519 0.026 0.000 1.395 141 W CA 0.208 57.574 57.345 0.035 0.000 1.267 141 W CB 0.630 30.112 29.460 0.038 0.000 1.259 141 W HN 0.566 nan 8.180 nan 0.000 0.560 142 N N 4.959 123.220 118.700 -0.732 0.000 2.511 142 N HA 0.027 4.842 4.740 0.125 0.000 0.249 142 N C 0.654 175.706 175.510 -0.764 0.000 0.971 142 N CA -0.024 52.699 53.050 -0.546 0.000 0.938 142 N CB 0.947 39.210 38.487 -0.374 0.000 1.131 142 N HN 0.521 nan 8.380 nan 0.000 0.505 143 E N 1.812 121.798 120.200 -0.357 0.000 2.150 143 E HA -0.182 4.243 4.350 0.125 0.000 0.193 143 E C 0.978 177.513 176.600 -0.109 0.000 0.985 143 E CA 0.776 57.109 56.400 -0.111 0.000 0.814 143 E CB 0.398 30.163 29.700 0.109 0.000 0.752 143 E HN 0.709 nan 8.360 nan 0.000 0.466 144 E N 1.266 121.389 120.200 -0.129 0.000 2.047 144 E HA -0.197 4.228 4.350 0.125 0.000 0.191 144 E C 1.755 178.283 176.600 -0.121 0.000 0.987 144 E CA 0.969 57.314 56.400 -0.092 0.000 0.799 144 E CB 0.147 29.799 29.700 -0.079 0.000 0.752 144 E HN 0.249 nan 8.360 nan 0.000 0.449 145 Q N -0.419 119.263 119.800 -0.197 0.000 2.360 145 Q HA 0.028 4.443 4.340 0.125 0.000 0.202 145 Q C -0.174 175.670 176.000 -0.259 0.000 0.915 145 Q CA -0.044 55.642 55.803 -0.194 0.000 0.943 145 Q CB 0.707 29.328 28.738 -0.195 0.000 1.064 145 Q HN 0.197 nan 8.270 nan 0.000 0.511 146 Q N 0.598 120.169 119.800 -0.382 0.000 2.435 146 Q HA -0.214 4.201 4.340 0.125 0.000 0.286 146 Q C -0.609 175.017 176.000 -0.624 0.000 1.229 146 Q CA 1.571 57.118 55.803 -0.426 0.000 0.884 146 Q CB -1.687 27.042 28.738 -0.015 0.000 1.245 146 Q HN 0.606 nan 8.270 nan 0.000 0.488 147 K N -2.670 117.177 120.400 -0.922 0.000 2.533 147 K HA 0.730 5.125 4.320 0.125 0.000 0.284 147 K C -3.202 173.097 176.600 -0.501 0.000 1.025 147 K CA -2.196 53.761 56.287 -0.549 0.000 0.900 147 K CB 1.848 34.249 32.500 -0.165 0.000 1.519 147 K HN -0.298 nan 8.250 nan 0.000 0.432 148 P HA 0.169 nan 4.420 nan 0.000 0.276 148 P C -1.125 176.167 177.300 -0.014 0.000 1.235 148 P CA -0.482 62.647 63.100 0.048 0.000 0.772 148 P CB 0.999 32.803 31.700 0.175 0.000 0.871 149 V N 3.058 122.941 119.914 -0.053 0.000 2.588 149 V HA 0.541 4.736 4.120 0.125 0.000 0.304 149 V C 0.180 176.224 176.094 -0.083 0.000 1.042 149 V CA -1.136 61.130 62.300 -0.057 0.000 0.877 149 V CB 1.811 33.568 31.823 -0.110 0.000 0.996 149 V HN 0.607 nan 8.190 nan 0.000 0.425 150 A N 3.391 126.171 122.820 -0.066 0.000 2.515 150 A HA 0.445 4.840 4.320 0.125 0.000 0.263 150 A C 1.006 178.503 177.584 -0.146 0.000 1.096 150 A CA 0.556 52.508 52.037 -0.142 0.000 0.769 150 A CB -0.052 18.936 19.000 -0.020 0.000 1.040 150 A HN 0.943 nan 8.150 nan 0.000 0.505 151 T N 1.504 115.942 114.554 -0.195 0.000 3.019 151 T HA 0.239 4.664 4.350 0.125 0.000 0.247 151 T C -0.366 173.980 174.700 -0.591 0.000 0.992 151 T CA 0.849 62.709 62.100 -0.400 0.000 1.036 151 T CB 0.005 68.572 68.868 -0.503 0.000 1.063 151 T HN 0.569 nan 8.240 nan 0.000 0.476 152 Y N 0.242 120.506 120.300 -0.061 0.000 2.477 152 Y HA 0.683 5.303 4.550 0.117 0.000 0.347 152 Y C -0.620 175.224 175.900 -0.093 0.000 0.981 152 Y CA -1.548 56.490 58.100 -0.104 0.000 1.033 152 Y CB 1.466 39.805 38.460 -0.201 0.000 1.245 152 Y HN -0.029 nan 8.280 nan 0.000 0.455 153 I N 3.637 124.223 120.570 0.026 0.000 2.447 153 I HA 0.518 4.763 4.170 0.125 0.000 0.287 153 I C -1.276 174.814 176.117 -0.045 0.000 1.023 153 I CA -0.937 60.324 61.300 -0.065 0.000 1.083 153 I CB 1.665 39.533 38.000 -0.219 0.000 1.245 153 I HN 0.252 nan 8.210 nan 0.000 0.434 154 V N 4.592 124.497 119.914 -0.015 0.000 2.487 154 V HA 0.636 4.830 4.120 0.125 0.000 0.298 154 V C 0.462 176.478 176.094 -0.129 0.000 1.028 154 V CA -0.591 61.645 62.300 -0.107 0.000 0.860 154 V CB 1.774 33.536 31.823 -0.100 0.000 0.991 154 V HN 0.861 nan 8.190 nan 0.000 0.427 155 G N 2.862 111.522 108.800 -0.234 0.000 2.367 155 G HA2 0.626 4.661 3.960 0.125 0.000 0.314 155 G HA3 0.626 4.661 3.960 0.125 0.000 0.314 155 G C -1.558 173.176 174.900 -0.277 0.000 1.130 155 G CA -0.227 44.792 45.100 -0.135 0.000 0.864 155 G HN 0.503 nan 8.290 nan 0.000 0.486 156 Y N 0.082 120.484 120.300 0.170 0.000 2.462 156 Y HA 0.521 5.151 4.550 0.133 0.000 0.346 156 Y C 0.291 176.325 175.900 0.223 0.000 0.976 156 Y CA -0.897 57.304 58.100 0.168 0.000 1.044 156 Y CB 2.932 41.469 38.460 0.129 0.000 1.230 156 Y HN 0.416 nan 8.280 nan 0.000 0.455 157 K N 3.082 123.658 120.400 0.295 0.000 2.535 157 K HA 0.234 4.628 4.320 0.125 0.000 0.253 157 K C -0.835 175.831 176.600 0.110 0.000 0.953 157 K CA -0.366 55.990 56.287 0.115 0.000 0.863 157 K CB 0.684 33.186 32.500 0.003 0.000 1.111 157 K HN 0.762 nan 8.250 nan 0.000 0.431 158 E N 2.548 122.801 120.200 0.087 0.000 2.252 158 E HA -0.229 4.196 4.350 0.125 0.000 0.218 158 E C 0.500 177.152 176.600 0.086 0.000 1.253 158 E CA 1.216 57.654 56.400 0.064 0.000 0.705 158 E CB -1.807 27.914 29.700 0.034 0.000 1.172 158 E HN 1.186 nan 8.360 nan 0.000 0.369 159 G N -0.724 108.144 108.800 0.114 0.000 2.189 159 G HA2 -0.366 3.668 3.960 0.125 0.000 0.267 159 G HA3 -0.366 3.668 3.960 0.125 0.000 0.267 159 G C 0.261 175.297 174.900 0.227 0.000 0.975 159 G CA 0.649 45.803 45.100 0.090 0.000 0.644 159 G HN 0.461 nan 8.290 nan 0.000 0.537 160 S N 0.334 116.193 115.700 0.265 0.000 2.437 160 S HA 0.494 5.039 4.470 0.125 0.000 0.305 160 S C 0.243 174.965 174.600 0.203 0.000 1.109 160 S CA -0.642 57.693 58.200 0.224 0.000 1.099 160 S CB 1.777 65.043 63.200 0.111 0.000 1.004 160 S HN 0.518 nan 8.310 nan 0.000 0.475 161 K N 3.219 123.655 120.400 0.061 0.000 2.447 161 K HA 0.279 4.674 4.320 0.125 0.000 0.281 161 K C -0.383 176.131 176.600 -0.144 0.000 1.031 161 K CA -0.019 56.098 56.287 -0.284 0.000 1.019 161 K CB 0.018 32.347 32.500 -0.284 0.000 0.918 161 K HN 0.510 nan 8.250 nan 0.000 0.476 162 V N 1.474 121.290 119.914 -0.164 0.000 3.178 162 V HA 0.584 4.779 4.120 0.125 0.000 0.302 162 V C -2.760 173.245 176.094 -0.148 0.000 1.262 162 V CA -2.074 60.176 62.300 -0.084 0.000 1.030 162 V CB 1.425 33.272 31.823 0.040 0.000 1.074 162 V HN 0.767 nan 8.190 nan 0.000 0.438 163 P HA 0.456 nan 4.420 nan 0.000 0.274 163 P C -0.452 176.625 177.300 -0.371 0.000 1.237 163 P CA -0.238 62.736 63.100 -0.210 0.000 0.793 163 P CB 0.927 32.533 31.700 -0.156 0.000 0.977 164 I N 2.058 122.334 120.570 -0.491 0.000 2.322 164 I HA 0.143 4.388 4.170 0.125 0.000 0.292 164 I C 0.797 176.538 176.117 -0.628 0.000 1.060 164 I CA 0.165 60.931 61.300 -0.890 0.000 1.309 164 I CB -0.046 37.536 38.000 -0.696 0.000 1.415 164 I HN 0.346 nan 8.210 nan 0.000 0.492 165 Q N 6.118 125.512 119.800 -0.677 0.000 2.309 165 Q HA 0.575 4.989 4.340 0.125 0.000 0.273 165 Q C -1.786 173.954 176.000 -0.433 0.000 1.040 165 Q CA -0.816 54.758 55.803 -0.382 0.000 0.834 165 Q CB 2.270 30.896 28.738 -0.185 0.000 1.345 165 Q HN 0.315 nan 8.270 nan 0.000 0.414 166 F N 0.977 120.946 119.950 0.032 0.000 2.522 166 F HA 0.600 5.193 4.527 0.110 0.000 0.324 166 F C -0.045 175.763 175.800 0.014 0.000 1.077 166 F CA -0.695 57.371 58.000 0.110 0.000 0.944 166 F CB 2.338 41.481 39.000 0.238 0.000 1.175 166 F HN 0.480 nan 8.300 nan 0.000 0.468 167 K N 2.112 122.620 120.400 0.179 0.000 2.471 167 K HA 0.825 5.220 4.320 0.125 0.000 0.252 167 K C -1.690 174.890 176.600 -0.033 0.000 0.938 167 K CA -0.556 55.746 56.287 0.025 0.000 0.796 167 K CB 1.732 34.240 32.500 0.014 0.000 1.161 167 K HN 0.777 nan 8.250 nan 0.000 0.425 168 A N 2.358 125.071 122.820 -0.179 0.000 2.324 168 A HA 0.480 4.875 4.320 0.125 0.000 0.330 168 A C -0.693 176.800 177.584 -0.151 0.000 1.165 168 A CA -0.567 51.342 52.037 -0.214 0.000 0.813 168 A CB 1.615 20.367 19.000 -0.414 0.000 1.197 168 A HN 0.596 nan 8.150 nan 0.000 0.484 169 S N 0.536 116.173 115.700 -0.105 0.000 2.508 169 S HA 0.547 5.092 4.470 0.125 0.000 0.284 169 S C -0.824 173.729 174.600 -0.078 0.000 1.192 169 S CA -0.446 57.709 58.200 -0.075 0.000 1.070 169 S CB 0.482 63.658 63.200 -0.040 0.000 1.004 169 S HN 0.929 nan 8.310 nan 0.000 0.493 170 L N 4.922 126.106 121.223 -0.065 0.000 2.298 170 L HA 0.618 5.033 4.340 0.125 0.000 0.284 170 L C -0.538 176.315 176.870 -0.028 0.000 1.013 170 L CA -0.249 54.563 54.840 -0.047 0.000 0.824 170 L CB 1.355 43.387 42.059 -0.045 0.000 1.221 170 L HN 0.544 nan 8.230 nan 0.000 0.418 171 D N 2.195 122.583 120.400 -0.021 0.000 2.294 171 D HA 0.743 5.457 4.640 0.125 0.000 0.250 171 D C -0.663 175.623 176.300 -0.024 0.000 1.058 171 D CA 0.216 54.204 54.000 -0.019 0.000 0.950 171 D CB 1.711 42.504 40.800 -0.012 0.000 1.158 171 D HN 0.724 nan 8.370 nan 0.000 0.453 172 S N -0.015 115.664 115.700 -0.035 0.000 2.776 172 S HA 0.721 5.266 4.470 0.125 0.000 0.292 172 S C -0.439 174.128 174.600 -0.055 0.000 1.187 172 S CA -0.788 57.378 58.200 -0.056 0.000 0.834 172 S CB 1.929 65.084 63.200 -0.074 0.000 1.199 172 S HN 0.442 nan 8.310 nan 0.000 0.514 173 T N 0.207 114.717 114.554 -0.075 0.000 2.654 173 T HA 0.845 5.270 4.350 0.125 0.000 0.289 173 T C -1.305 173.338 174.700 -0.094 0.000 1.062 173 T CA 0.109 62.168 62.100 -0.069 0.000 1.041 173 T CB 1.385 70.222 68.868 -0.050 0.000 1.417 173 T HN 1.340 nan 8.240 nan 0.000 0.510 174 T N 0.190 114.688 114.554 -0.093 0.000 2.906 174 T HA 0.772 5.197 4.350 0.125 0.000 0.295 174 T C -1.600 173.014 174.700 -0.143 0.000 1.075 174 T CA -0.811 61.218 62.100 -0.119 0.000 1.005 174 T CB 1.569 70.379 68.868 -0.097 0.000 1.136 174 T HN 0.558 nan 8.240 nan 0.000 0.498 175 L N 1.447 122.558 121.223 -0.186 0.000 2.441 175 L HA 0.689 5.104 4.340 0.125 0.000 0.270 175 L C -0.779 175.987 176.870 -0.172 0.000 0.973 175 L CA -0.054 54.660 54.840 -0.211 0.000 0.842 175 L CB 2.102 43.932 42.059 -0.381 0.000 1.239 175 L HN 0.954 nan 8.230 nan 0.000 0.406 176 T N 4.326 118.811 114.554 -0.114 0.000 2.794 176 T HA 0.704 5.129 4.350 0.125 0.000 0.280 176 T C -0.661 174.003 174.700 -0.061 0.000 0.987 176 T CA -0.439 61.602 62.100 -0.098 0.000 0.993 176 T CB 1.587 70.414 68.868 -0.069 0.000 0.939 176 T HN 0.357 nan 8.240 nan 0.000 0.449 177 V N 4.162 124.025 119.914 -0.085 0.000 2.487 177 V HA 0.541 4.736 4.120 0.125 0.000 0.298 177 V C -0.185 175.876 176.094 -0.055 0.000 1.028 177 V CA -0.871 61.418 62.300 -0.018 0.000 0.860 177 V CB 1.716 33.527 31.823 -0.021 0.000 0.991 177 V HN 0.758 nan 8.190 nan 0.000 0.427 178 K N 2.717 123.127 120.400 0.017 0.000 2.385 178 K HA 0.723 5.118 4.320 0.125 0.000 0.248 178 K C -1.150 175.481 176.600 0.050 0.000 0.955 178 K CA -1.172 55.116 56.287 0.002 0.000 0.816 178 K CB 2.757 35.266 32.500 0.015 0.000 1.250 178 K HN 0.461 nan 8.250 nan 0.000 0.434 179 K N 2.084 122.496 120.400 0.021 0.000 2.292 179 K HA 0.275 4.670 4.320 0.125 0.000 0.257 179 K C -1.480 175.127 176.600 0.012 0.000 0.940 179 K CA -0.594 55.722 56.287 0.048 0.000 0.811 179 K CB 1.384 33.911 32.500 0.045 0.000 1.120 179 K HN 0.463 nan 8.250 nan 0.000 0.428 180 K N 3.671 124.068 120.400 -0.005 0.000 2.376 180 K HA 0.474 4.868 4.320 0.125 0.000 0.257 180 K C -1.433 175.130 176.600 -0.061 0.000 0.939 180 K CA -0.842 55.435 56.287 -0.017 0.000 0.809 180 K CB 1.543 34.045 32.500 0.004 0.000 1.121 180 K HN 0.392 nan 8.250 nan 0.000 0.425 181 V N 3.363 123.257 119.914 -0.034 0.000 2.483 181 V HA 0.446 4.641 4.120 0.125 0.000 0.295 181 V C -0.331 175.785 176.094 0.036 0.000 1.035 181 V CA -0.446 61.852 62.300 -0.003 0.000 0.896 181 V CB 1.447 33.310 31.823 0.066 0.000 0.986 181 V HN 1.009 nan 8.190 nan 0.000 0.447 182 S N 2.342 118.071 115.700 0.049 0.000 2.697 182 S HA 0.985 5.530 4.470 0.125 0.000 0.289 182 S C -0.100 174.503 174.600 0.006 0.000 1.149 182 S CA -0.335 57.881 58.200 0.026 0.000 0.850 182 S CB 1.752 64.960 63.200 0.013 0.000 1.151 182 S HN 2.230 nan 8.310 nan 0.000 0.491 183 G N 0.389 109.175 108.800 -0.025 0.000 2.722 183 G HA2 -0.045 3.990 3.960 0.125 0.000 0.686 183 G HA3 -0.045 3.990 3.960 0.125 0.000 0.686 183 G C 0.442 175.279 174.900 -0.106 0.000 1.282 183 G CA 0.124 45.178 45.100 -0.077 0.000 0.817 183 G HN 1.938 nan 8.290 nan 0.000 0.605 184 T N -1.100 113.378 114.554 -0.128 0.000 3.051 184 T HA 0.177 4.602 4.350 0.125 0.000 0.269 184 T C 2.279 176.840 174.700 -0.231 0.000 1.127 184 T CA 1.760 63.800 62.100 -0.100 0.000 1.107 184 T CB 0.136 68.994 68.868 -0.017 0.000 0.898 184 T HN 1.788 nan 8.240 nan 0.000 0.517 185 G N 0.947 109.417 108.800 -0.550 0.000 2.777 185 G HA2 0.386 4.421 3.960 0.125 0.000 0.211 185 G HA3 0.386 4.421 3.960 0.125 0.000 0.211 185 G C 0.768 175.469 174.900 -0.333 0.000 1.149 185 G CA -0.109 44.484 45.100 -0.845 0.000 0.785 185 G HN 0.730 nan 8.290 nan 0.000 0.536 186 G N 0.519 109.220 108.800 -0.165 0.000 2.361 186 G HA2 0.352 4.386 3.960 0.125 0.000 0.260 186 G HA3 0.352 4.386 3.960 0.125 0.000 0.260 186 G C -0.964 174.030 174.900 0.155 0.000 1.261 186 G CA -0.259 44.889 45.100 0.079 0.000 0.897 186 G HN 0.055 nan 8.290 nan 0.000 0.499 187 D N 1.698 122.264 120.400 0.277 0.000 2.365 187 D HA 0.202 4.917 4.640 0.125 0.000 0.237 187 D C 1.396 177.806 176.300 0.183 0.000 1.190 187 D CA -0.594 53.520 54.000 0.190 0.000 0.867 187 D CB 0.933 41.832 40.800 0.165 0.000 1.050 187 D HN 0.179 nan 8.370 nan 0.000 0.491 188 R N 1.431 122.008 120.500 0.129 0.000 2.307 188 R HA 0.117 4.532 4.340 0.125 0.000 0.199 188 R C 1.417 177.776 176.300 0.099 0.000 1.000 188 R CA 0.371 56.541 56.100 0.116 0.000 1.023 188 R CB 0.180 30.529 30.300 0.082 0.000 0.908 188 R HN 0.204 nan 8.270 nan 0.000 0.473 189 S N -0.451 115.295 115.700 0.077 0.000 2.540 189 S HA 0.125 4.670 4.470 0.125 0.000 0.218 189 S C 0.478 175.090 174.600 0.019 0.000 0.977 189 S CA -0.330 57.899 58.200 0.049 0.000 0.918 189 S CB 0.318 63.539 63.200 0.034 0.000 0.806 189 S HN 0.152 nan 8.310 nan 0.000 0.496 190 K N 2.390 122.789 120.400 -0.001 0.000 2.326 190 K HA 0.051 4.445 4.320 0.125 0.000 0.275 190 K C -1.126 175.375 176.600 -0.166 0.000 1.018 190 K CA -0.021 56.161 56.287 -0.175 0.000 0.962 190 K CB 0.364 32.629 32.500 -0.391 0.000 0.953 190 K HN -0.010 nan 8.250 nan 0.000 0.475 191 D N 4.016 124.277 120.400 -0.231 0.000 2.317 191 D HA 0.163 4.877 4.640 0.125 0.000 0.234 191 D C -0.721 175.415 176.300 -0.274 0.000 1.112 191 D CA -0.102 53.839 54.000 -0.098 0.000 0.840 191 D CB 0.418 41.191 40.800 -0.045 0.000 1.078 191 D HN 0.245 nan 8.370 nan 0.000 0.486 192 F N 1.763 121.635 119.950 -0.129 0.000 2.394 192 F HA 0.219 4.820 4.527 0.125 0.000 0.340 192 F C 1.269 176.978 175.800 -0.152 0.000 1.105 192 F CA -0.734 57.102 58.000 -0.274 0.000 1.124 192 F CB 0.751 39.502 39.000 -0.415 0.000 1.145 192 F HN 0.005 nan 8.300 nan 0.000 0.505 193 N N 3.170 121.856 118.700 -0.022 0.000 2.499 193 N HA 0.402 5.216 4.740 0.125 0.000 0.281 193 N C -1.111 174.088 175.510 -0.517 0.000 1.098 193 N CA -0.035 52.931 53.050 -0.140 0.000 0.979 193 N CB 1.032 39.474 38.487 -0.074 0.000 1.121 193 N HN 0.346 nan 8.380 nan 0.000 0.466 194 F N -0.708 118.951 119.950 -0.484 0.000 2.603 194 F HA 0.624 5.226 4.527 0.125 0.000 0.317 194 F C 0.777 176.187 175.800 -0.651 0.000 1.066 194 F CA -0.847 56.692 58.000 -0.768 0.000 0.941 194 F CB 2.229 40.248 39.000 -1.634 0.000 1.291 194 F HN 0.355 nan 8.300 nan 0.000 0.472 195 G N 1.308 109.987 108.800 -0.201 0.000 2.617 195 G HA2 0.610 4.645 3.960 0.125 0.000 0.306 195 G HA3 0.610 4.645 3.960 0.125 0.000 0.306 195 G C -2.516 172.505 174.900 0.202 0.000 1.360 195 G CA -0.647 44.402 45.100 -0.084 0.000 0.983 195 G HN 0.553 nan 8.290 nan 0.000 0.496 196 L N 1.461 122.901 121.223 0.362 0.000 2.333 196 L HA 0.808 5.222 4.340 0.125 0.000 0.280 196 L C -0.328 176.679 176.870 0.228 0.000 1.004 196 L CA -0.264 54.792 54.840 0.360 0.000 0.820 196 L CB 2.174 44.475 42.059 0.404 0.000 1.247 196 L HN 0.403 nan 8.230 nan 0.000 0.416 197 T N 6.387 121.055 114.554 0.190 0.000 2.809 197 T HA 0.563 4.988 4.350 0.125 0.000 0.284 197 T C -0.452 174.344 174.700 0.160 0.000 0.992 197 T CA -0.314 61.873 62.100 0.144 0.000 0.957 197 T CB 0.862 69.795 68.868 0.108 0.000 0.942 197 T HN 0.453 nan 8.240 nan 0.000 0.439 198 L N 3.487 124.781 121.223 0.119 0.000 2.282 198 L HA 0.515 4.930 4.340 0.125 0.000 0.288 198 L C 0.438 177.368 176.870 0.101 0.000 1.033 198 L CA -1.102 53.808 54.840 0.117 0.000 0.807 198 L CB 0.795 42.884 42.059 0.050 0.000 1.209 198 L HN 0.254 nan 8.230 nan 0.000 0.423 199 K N 2.705 123.170 120.400 0.109 0.000 2.234 199 K HA 0.507 4.902 4.320 0.125 0.000 0.282 199 K C 0.007 176.665 176.600 0.097 0.000 1.039 199 K CA -0.310 56.030 56.287 0.089 0.000 0.928 199 K CB 1.859 34.405 32.500 0.076 0.000 1.039 199 K HN 0.698 nan 8.250 nan 0.000 0.470 200 A N 3.580 126.451 122.820 0.085 0.000 2.425 200 A HA 0.180 4.575 4.320 0.125 0.000 0.242 200 A C 0.346 177.979 177.584 0.082 0.000 1.077 200 A CA -0.083 52.011 52.037 0.094 0.000 0.781 200 A CB -0.137 18.904 19.000 0.069 0.000 1.020 200 A HN 0.939 nan 8.150 nan 0.000 0.494 201 N N -1.320 117.434 118.700 0.090 0.000 3.204 201 N HA 0.198 5.012 4.740 0.125 0.000 0.285 201 N C 0.368 175.837 175.510 -0.069 0.000 1.536 201 N CA -0.118 52.949 53.050 0.028 0.000 0.832 201 N CB 0.295 38.837 38.487 0.092 0.000 1.645 201 N HN 0.600 nan 8.380 nan 0.000 0.586 202 Q N -1.187 118.464 119.800 -0.249 0.000 2.226 202 Q HA -0.157 4.258 4.340 0.125 0.000 0.204 202 Q C 0.325 176.066 176.000 -0.432 0.000 0.975 202 Q CA 1.530 57.100 55.803 -0.388 0.000 0.866 202 Q CB -0.551 27.846 28.738 -0.568 0.000 0.915 202 Q HN 0.673 nan 8.270 nan 0.000 0.440 203 Y N -0.547 119.668 120.300 -0.143 0.000 2.365 203 Y HA 0.098 4.722 4.550 0.124 0.000 0.293 203 Y C 0.082 175.566 175.900 -0.692 0.000 1.119 203 Y CA 0.148 57.992 58.100 -0.427 0.000 1.203 203 Y CB 0.303 38.458 38.460 -0.509 0.000 1.026 203 Y HN 0.053 nan 8.280 nan 0.000 0.549 204 Y N 0.490 120.874 120.300 0.140 0.000 2.349 204 Y HA 0.384 5.010 4.550 0.125 0.000 0.324 204 Y C -0.067 175.864 175.900 0.052 0.000 1.005 204 Y CA -1.839 56.316 58.100 0.092 0.000 1.240 204 Y CB 0.895 39.410 38.460 0.092 0.000 1.117 204 Y HN -0.257 nan 8.280 nan 0.000 0.463 205 K N 0.795 121.273 120.400 0.131 0.000 2.120 205 K HA 0.494 4.889 4.320 0.125 0.000 0.245 205 K C 0.993 177.646 176.600 0.089 0.000 1.024 205 K CA 0.181 56.516 56.287 0.080 0.000 0.906 205 K CB 0.778 33.306 32.500 0.047 0.000 1.051 205 K HN 0.770 nan 8.250 nan 0.000 0.491 206 A N 0.749 123.607 122.820 0.064 0.000 2.121 206 A HA -0.120 4.275 4.320 0.125 0.000 0.218 206 A C 1.774 179.392 177.584 0.056 0.000 1.154 206 A CA 1.675 53.748 52.037 0.059 0.000 0.679 206 A CB -0.654 18.374 19.000 0.048 0.000 0.795 206 A HN 0.700 nan 8.150 nan 0.000 0.458 207 S N -0.409 115.323 115.700 0.054 0.000 2.607 207 S HA 0.058 4.602 4.470 0.125 0.000 0.224 207 S C 0.315 174.948 174.600 0.055 0.000 0.969 207 S CA -0.009 58.220 58.200 0.049 0.000 0.927 207 S CB -0.036 63.190 63.200 0.043 0.000 0.772 207 S HN 0.445 nan 8.310 nan 0.000 0.533 208 E N 1.648 121.888 120.200 0.067 0.000 2.248 208 E HA 0.508 4.933 4.350 0.125 0.000 0.272 208 E C -0.560 176.066 176.600 0.043 0.000 1.008 208 E CA -0.322 56.120 56.400 0.070 0.000 0.856 208 E CB 1.157 30.925 29.700 0.114 0.000 1.120 208 E HN 0.362 nan 8.360 nan 0.000 0.397 209 K N 0.516 120.931 120.400 0.025 0.000 2.259 209 K HA 0.492 4.887 4.320 0.125 0.000 0.252 209 K C -0.299 176.278 176.600 -0.037 0.000 0.936 209 K CA -0.865 55.419 56.287 -0.006 0.000 0.810 209 K CB 2.041 34.540 32.500 -0.002 0.000 1.143 209 K HN 0.331 nan 8.250 nan 0.000 0.427 210 V N -0.857 119.008 119.914 -0.081 0.000 2.994 210 V HA 0.580 4.775 4.120 0.125 0.000 0.318 210 V C -0.317 175.690 176.094 -0.145 0.000 1.085 210 V CA -1.183 61.045 62.300 -0.120 0.000 0.998 210 V CB 1.530 33.258 31.823 -0.158 0.000 1.063 210 V HN 0.688 nan 8.190 nan 0.000 0.447 211 M N 3.563 123.078 119.600 -0.141 0.000 2.209 211 M HA 0.572 5.127 4.480 0.125 0.000 0.355 211 M C -0.944 175.245 176.300 -0.185 0.000 1.171 211 M CA -0.303 54.914 55.300 -0.137 0.000 1.069 211 M CB 1.463 34.005 32.600 -0.097 0.000 1.622 211 M HN 0.511 nan 8.290 nan 0.000 0.459 212 I N 2.429 122.877 120.570 -0.203 0.000 2.433 212 I HA 0.418 4.663 4.170 0.125 0.000 0.292 212 I C -0.475 175.555 176.117 -0.145 0.000 1.001 212 I CA -0.487 60.670 61.300 -0.238 0.000 1.119 212 I CB 1.754 39.529 38.000 -0.375 0.000 1.289 212 I HN 0.726 nan 8.210 nan 0.000 0.438 213 E N 4.828 124.946 120.200 -0.137 0.000 2.165 213 E HA 0.311 4.736 4.350 0.125 0.000 0.266 213 E C -0.754 175.791 176.600 -0.092 0.000 0.889 213 E CA -0.737 55.609 56.400 -0.091 0.000 0.756 213 E CB 2.849 32.501 29.700 -0.080 0.000 1.131 213 E HN 0.368 nan 8.360 nan 0.000 0.411 214 K N 2.428 122.796 120.400 -0.054 0.000 2.213 214 K HA 0.293 4.688 4.320 0.125 0.000 0.270 214 K C -0.970 175.616 176.600 -0.023 0.000 1.002 214 K CA -0.282 55.980 56.287 -0.041 0.000 0.868 214 K CB 1.087 33.588 32.500 0.000 0.000 1.093 214 K HN 0.325 nan 8.250 nan 0.000 0.454 215 T N 3.099 117.637 114.554 -0.027 0.000 2.767 215 T HA 0.223 4.648 4.350 0.125 0.000 0.284 215 T C -0.155 174.546 174.700 0.002 0.000 0.973 215 T CA -0.657 61.434 62.100 -0.014 0.000 0.996 215 T CB 1.256 70.111 68.868 -0.022 0.000 0.927 215 T HN 0.724 nan 8.240 nan 0.000 0.456 216 T N 0.044 114.604 114.554 0.010 0.000 2.952 216 T HA 0.490 4.915 4.350 0.125 0.000 0.286 216 T C 1.374 176.085 174.700 0.019 0.000 1.024 216 T CA -0.984 61.129 62.100 0.022 0.000 1.029 216 T CB 1.645 70.529 68.868 0.027 0.000 1.094 216 T HN 0.301 nan 8.240 nan 0.000 0.515 217 K N 1.632 122.048 120.400 0.026 0.000 2.066 217 K HA -0.103 4.291 4.320 0.125 0.000 0.221 217 K C 1.250 177.861 176.600 0.018 0.000 1.056 217 K CA 2.218 58.520 56.287 0.025 0.000 0.950 217 K CB -1.000 31.519 32.500 0.032 0.000 0.726 217 K HN 0.925 nan 8.250 nan 0.000 0.456 218 G N -0.747 108.063 108.800 0.017 0.000 4.956 218 G HA2 0.495 4.530 3.960 0.125 0.000 0.290 218 G HA3 0.495 4.530 3.960 0.125 0.000 0.290 218 G C -0.327 174.579 174.900 0.011 0.000 1.352 218 G CA -0.170 44.938 45.100 0.013 0.000 0.983 218 G HN 0.459 nan 8.290 nan 0.000 0.581 219 G N -0.623 108.183 108.800 0.009 0.000 2.410 219 G HA2 0.385 4.420 3.960 0.125 0.000 0.330 219 G HA3 0.385 4.420 3.960 0.125 0.000 0.330 219 G C 0.678 175.580 174.900 0.004 0.000 1.142 219 G CA -0.356 44.749 45.100 0.008 0.000 0.902 219 G HN 0.248 nan 8.290 nan 0.000 0.491 220 Q N 0.076 119.878 119.800 0.004 0.000 2.181 220 Q HA 0.111 4.526 4.340 0.125 0.000 0.205 220 Q C 0.697 176.696 176.000 -0.001 0.000 0.980 220 Q CA 1.579 57.383 55.803 0.002 0.000 0.862 220 Q CB -0.009 28.730 28.738 0.002 0.000 0.905 220 Q HN 0.819 nan 8.270 nan 0.000 0.429 221 A N 0.489 123.307 122.820 -0.002 0.000 2.569 221 A HA 0.508 4.903 4.320 0.125 0.000 0.292 221 A C -2.775 174.805 177.584 -0.006 0.000 1.032 221 A CA -1.153 50.880 52.037 -0.006 0.000 0.669 221 A CB 0.579 19.575 19.000 -0.006 0.000 1.290 221 A HN 0.156 nan 8.150 nan 0.000 0.422 222 P HA 0.468 nan 4.420 nan 0.000 0.272 222 P C -0.659 176.635 177.300 -0.011 0.000 1.230 222 P CA -0.155 62.935 63.100 -0.015 0.000 0.788 222 P CB 0.781 32.465 31.700 -0.028 0.000 0.949 223 V N 2.554 122.464 119.914 -0.007 0.000 2.370 223 V HA 0.169 4.364 4.120 0.125 0.000 0.283 223 V C 0.519 176.611 176.094 -0.003 0.000 1.023 223 V CA -0.481 61.820 62.300 0.002 0.000 0.857 223 V CB 0.928 32.761 31.823 0.016 0.000 0.985 223 V HN 0.469 nan 8.190 nan 0.000 0.443 224 Q N 3.353 123.149 119.800 -0.006 0.000 2.267 224 Q HA 0.541 4.956 4.340 0.125 0.000 0.255 224 Q C 0.116 176.116 176.000 0.001 0.000 0.923 224 Q CA -0.246 55.547 55.803 -0.017 0.000 0.925 224 Q CB 1.828 30.553 28.738 -0.023 0.000 1.195 224 Q HN 0.930 nan 8.270 nan 0.000 0.417 225 T N -0.828 113.722 114.554 -0.007 0.000 2.742 225 T HA 0.601 5.026 4.350 0.125 0.000 0.282 225 T C -0.574 174.101 174.700 -0.043 0.000 1.025 225 T CA -1.036 61.077 62.100 0.023 0.000 1.020 225 T CB 1.722 70.667 68.868 0.129 0.000 1.317 225 T HN 0.462 nan 8.240 nan 0.000 0.538 226 E N -0.544 119.645 120.200 -0.018 0.000 2.266 226 E HA 0.651 5.075 4.350 0.125 0.000 0.268 226 E C -1.098 175.444 176.600 -0.096 0.000 0.879 226 E CA -1.240 55.113 56.400 -0.077 0.000 0.762 226 E CB 2.313 31.999 29.700 -0.023 0.000 1.199 226 E HN 0.904 nan 8.360 nan 0.000 0.422 227 A N 1.605 124.291 122.820 -0.224 0.000 2.340 227 A HA 0.622 5.016 4.320 0.125 0.000 0.331 227 A C -0.483 177.076 177.584 -0.042 0.000 1.140 227 A CA -0.663 51.276 52.037 -0.164 0.000 0.801 227 A CB 1.484 20.217 19.000 -0.445 0.000 1.234 227 A HN 0.475 nan 8.150 nan 0.000 0.469 228 S N 1.163 116.889 115.700 0.043 0.000 2.513 228 S HA 0.385 4.929 4.470 0.125 0.000 0.276 228 S C 0.271 174.896 174.600 0.041 0.000 1.254 228 S CA -0.276 57.951 58.200 0.044 0.000 1.053 228 S CB 0.318 63.558 63.200 0.067 0.000 0.958 228 S HN 0.525 nan 8.310 nan 0.000 0.491 229 I N 2.881 123.472 120.570 0.035 0.000 2.752 229 I HA -0.069 4.176 4.170 0.125 0.000 0.289 229 I C 0.807 176.961 176.117 0.062 0.000 1.197 229 I CA 0.814 62.143 61.300 0.049 0.000 1.432 229 I CB 0.118 38.156 38.000 0.064 0.000 1.359 229 I HN 0.741 nan 8.210 nan 0.000 0.571 230 D N 2.577 123.017 120.400 0.067 0.000 2.981 230 D HA -0.203 4.512 4.640 0.125 0.000 0.203 230 D C -0.121 176.218 176.300 0.065 0.000 1.049 230 D CA 1.079 55.117 54.000 0.065 0.000 1.003 230 D CB -0.532 40.303 40.800 0.058 0.000 1.085 230 D HN 0.589 nan 8.370 nan 0.000 0.432 231 Q N 0.359 120.205 119.800 0.075 0.000 2.330 231 Q HA 0.562 4.976 4.340 0.125 0.000 0.269 231 Q C -1.117 174.941 176.000 0.097 0.000 1.022 231 Q CA -0.929 54.923 55.803 0.083 0.000 0.796 231 Q CB 1.400 30.192 28.738 0.090 0.000 1.271 231 Q HN 0.216 nan 8.270 nan 0.000 0.450 232 L N 4.765 126.026 121.223 0.064 0.000 2.628 232 L HA 0.111 4.526 4.340 0.125 0.000 0.274 232 L C -1.425 175.469 176.870 0.040 0.000 1.209 232 L CA 0.815 55.663 54.840 0.012 0.000 0.930 232 L CB -0.087 41.917 42.059 -0.092 0.000 1.183 232 L HN 0.728 nan 8.230 nan 0.000 0.492 233 Y N 5.729 126.011 120.300 -0.030 0.000 2.385 233 Y HA 0.355 4.980 4.550 0.125 0.000 0.341 233 Y C -0.118 175.832 175.900 0.083 0.000 0.965 233 Y CA -0.506 57.629 58.100 0.059 0.000 1.180 233 Y CB 0.128 38.649 38.460 0.101 0.000 1.139 233 Y HN 0.586 nan 8.280 nan 0.000 0.502 234 H N 7.747 126.651 119.070 -0.277 0.000 2.610 234 H HA 0.271 4.902 4.556 0.125 0.000 0.336 234 H C -0.759 174.384 175.328 -0.309 0.000 1.087 234 H CA 0.460 56.370 56.048 -0.231 0.000 1.405 234 H CB 0.681 30.340 29.762 -0.171 0.000 1.460 234 H HN 0.714 nan 8.280 nan 0.000 0.538 235 F N -0.728 119.171 119.950 -0.085 0.000 2.711 235 F HA 0.527 5.129 4.527 0.125 0.000 0.313 235 F C -0.774 175.116 175.800 0.150 0.000 1.141 235 F CA -1.139 56.841 58.000 -0.034 0.000 0.941 235 F CB 1.380 40.388 39.000 0.012 0.000 1.349 235 F HN 0.359 nan 8.300 nan 0.000 0.464 236 T N 0.124 114.843 114.554 0.275 0.000 2.907 236 T HA 0.851 5.275 4.350 0.125 0.000 0.292 236 T C -1.318 173.583 174.700 0.336 0.000 1.043 236 T CA -0.790 61.464 62.100 0.257 0.000 1.003 236 T CB 1.858 70.811 68.868 0.141 0.000 1.084 236 T HN 0.871 nan 8.240 nan 0.000 0.483 237 L N 1.374 122.831 121.223 0.390 0.000 2.455 237 L HA 0.576 4.991 4.340 0.125 0.000 0.264 237 L C -0.170 176.890 176.870 0.317 0.000 0.968 237 L CA -1.102 53.907 54.840 0.281 0.000 0.827 237 L CB 2.597 44.737 42.059 0.135 0.000 1.317 237 L HN 0.645 nan 8.230 nan 0.000 0.407 238 K N 0.297 120.821 120.400 0.206 0.000 2.109 238 K HA 0.262 4.657 4.320 0.125 0.000 0.243 238 K C -0.754 175.929 176.600 0.137 0.000 1.006 238 K CA -0.965 55.443 56.287 0.202 0.000 0.917 238 K CB 0.973 33.549 32.500 0.127 0.000 1.081 238 K HN 0.517 nan 8.250 nan 0.000 0.468 239 D N -0.057 120.415 120.400 0.120 0.000 2.648 239 D HA -0.040 4.674 4.640 0.125 0.000 0.229 239 D C 0.915 177.244 176.300 0.049 0.000 1.119 239 D CA 2.208 56.243 54.000 0.060 0.000 0.850 239 D CB 0.116 40.955 40.800 0.066 0.000 1.169 239 D HN 0.671 nan 8.370 nan 0.000 0.489 240 G N 2.670 111.489 108.800 0.030 0.000 2.179 240 G HA2 -0.281 3.753 3.960 0.125 0.000 0.260 240 G HA3 -0.281 3.753 3.960 0.125 0.000 0.260 240 G C 0.229 175.140 174.900 0.020 0.000 0.977 240 G CA 0.445 45.559 45.100 0.023 0.000 0.641 240 G HN 0.606 nan 8.290 nan 0.000 0.533 241 E N 0.140 120.356 120.200 0.026 0.000 2.232 241 E HA 0.683 5.107 4.350 0.125 0.000 0.265 241 E C 0.214 176.810 176.600 -0.007 0.000 1.001 241 E CA 0.027 56.439 56.400 0.020 0.000 0.870 241 E CB 1.659 31.387 29.700 0.047 0.000 1.175 241 E HN 0.593 nan 8.360 nan 0.000 0.407 242 S N 0.272 115.957 115.700 -0.026 0.000 2.596 242 S HA 0.687 5.232 4.470 0.125 0.000 0.270 242 S C -0.747 173.789 174.600 -0.108 0.000 1.155 242 S CA -0.986 57.173 58.200 -0.069 0.000 0.827 242 S CB 0.821 63.984 63.200 -0.061 0.000 1.130 242 S HN 0.552 nan 8.310 nan 0.000 0.467 243 I N -1.556 118.894 120.570 -0.199 0.000 2.846 243 I HA 0.827 5.072 4.170 0.125 0.000 0.307 243 I C -0.963 175.012 176.117 -0.236 0.000 1.053 243 I CA -0.929 60.215 61.300 -0.261 0.000 1.050 243 I CB 2.129 39.832 38.000 -0.495 0.000 1.239 243 I HN 0.811 nan 8.210 nan 0.000 0.439 244 K N 3.875 124.145 120.400 -0.215 0.000 2.601 244 K HA 0.500 4.895 4.320 0.125 0.000 0.249 244 K C -1.702 174.772 176.600 -0.211 0.000 0.966 244 K CA -0.655 55.519 56.287 -0.189 0.000 0.827 244 K CB 2.228 34.649 32.500 -0.132 0.000 1.178 244 K HN 0.644 nan 8.250 nan 0.000 0.437 245 V N 4.189 123.961 119.914 -0.237 0.000 2.439 245 V HA 0.016 4.210 4.120 0.125 0.000 0.271 245 V C 1.439 177.425 176.094 -0.180 0.000 1.040 245 V CA 0.256 62.415 62.300 -0.234 0.000 1.002 245 V CB 0.586 32.250 31.823 -0.265 0.000 1.000 245 V HN 0.998 nan 8.190 nan 0.000 0.477 246 T N 0.107 114.569 114.554 -0.153 0.000 3.057 246 T HA 0.008 4.433 4.350 0.125 0.000 0.254 246 T C 0.803 175.438 174.700 -0.108 0.000 1.094 246 T CA 0.476 62.505 62.100 -0.118 0.000 1.088 246 T CB -0.157 68.653 68.868 -0.097 0.000 0.934 246 T HN 0.674 nan 8.240 nan 0.000 0.497 247 N N 0.942 119.569 118.700 -0.123 0.000 2.610 247 N HA 0.221 5.036 4.740 0.125 0.000 0.307 247 N C -0.696 174.725 175.510 -0.149 0.000 1.813 247 N CA -0.685 52.296 53.050 -0.115 0.000 0.901 247 N CB -0.196 38.235 38.487 -0.092 0.000 1.354 247 N HN 0.270 nan 8.380 nan 0.000 0.491 248 L N 1.444 122.568 121.223 -0.165 0.000 2.477 248 L HA 0.462 4.877 4.340 0.125 0.000 0.272 248 L C -2.502 174.247 176.870 -0.201 0.000 1.157 248 L CA -1.232 53.492 54.840 -0.194 0.000 0.889 248 L CB 0.172 42.108 42.059 -0.206 0.000 1.158 248 L HN 0.110 nan 8.230 nan 0.000 0.473 249 P HA 0.109 nan 4.420 nan 0.000 0.274 249 P C -0.835 176.352 177.300 -0.188 0.000 1.231 249 P CA -0.383 62.495 63.100 -0.371 0.000 0.790 249 P CB 0.616 31.710 31.700 -1.010 0.000 0.951 250 V N 2.085 121.946 119.914 -0.089 0.000 2.655 250 V HA 0.320 4.515 4.120 0.125 0.000 0.300 250 V C 1.590 177.717 176.094 0.056 0.000 1.044 250 V CA 1.602 63.901 62.300 -0.003 0.000 1.095 250 V CB -0.416 31.414 31.823 0.012 0.000 0.952 250 V HN 1.025 nan 8.190 nan 0.000 0.485 251 G N 3.443 112.292 108.800 0.081 0.000 2.131 251 G HA2 -0.170 3.865 3.960 0.125 0.000 0.223 251 G HA3 -0.170 3.865 3.960 0.125 0.000 0.223 251 G C -0.212 174.783 174.900 0.157 0.000 0.990 251 G CA -0.068 45.108 45.100 0.126 0.000 0.671 251 G HN 0.765 nan 8.290 nan 0.000 0.521 252 V N 1.282 121.275 119.914 0.131 0.000 2.370 252 V HA 0.434 4.629 4.120 0.125 0.000 0.283 252 V C -0.023 176.180 176.094 0.183 0.000 1.023 252 V CA -0.941 61.446 62.300 0.144 0.000 0.857 252 V CB 1.619 33.486 31.823 0.072 0.000 0.985 252 V HN 0.258 nan 8.190 nan 0.000 0.443 253 D N 4.149 124.628 120.400 0.131 0.000 2.382 253 D HA 0.410 5.125 4.640 0.125 0.000 0.245 253 D C -0.548 175.844 176.300 0.153 0.000 1.120 253 D CA 0.674 54.715 54.000 0.068 0.000 0.890 253 D CB 0.684 41.500 40.800 0.027 0.000 1.201 253 D HN 0.593 nan 8.370 nan 0.000 0.433 254 Y N -1.502 118.821 120.300 0.038 0.000 2.609 254 Y HA 0.683 5.308 4.550 0.124 0.000 0.336 254 Y C -1.678 174.259 175.900 0.062 0.000 1.129 254 Y CA -1.247 56.881 58.100 0.046 0.000 1.040 254 Y CB 0.874 39.356 38.460 0.037 0.000 1.310 254 Y HN 0.098 nan 8.280 nan 0.000 0.460 255 V N 2.668 122.727 119.914 0.242 0.000 2.709 255 V HA 0.660 4.855 4.120 0.125 0.000 0.308 255 V C -1.026 175.254 176.094 0.310 0.000 1.062 255 V CA -0.849 61.566 62.300 0.192 0.000 0.901 255 V CB 1.860 33.751 31.823 0.112 0.000 1.003 255 V HN 0.763 nan 8.190 nan 0.000 0.425 256 V N 3.255 123.381 119.914 0.354 0.000 2.495 256 V HA 0.700 4.895 4.120 0.125 0.000 0.298 256 V C -0.037 176.324 176.094 0.445 0.000 1.031 256 V CA -0.264 62.289 62.300 0.422 0.000 0.871 256 V CB 2.106 34.253 31.823 0.540 0.000 0.988 256 V HN 0.944 nan 8.190 nan 0.000 0.432 257 T N 3.842 118.580 114.554 0.306 0.000 2.893 257 T HA 0.469 4.893 4.350 0.125 0.000 0.293 257 T C -0.807 173.844 174.700 -0.080 0.000 1.027 257 T CA -0.505 61.705 62.100 0.184 0.000 0.988 257 T CB 2.160 71.080 68.868 0.086 0.000 1.043 257 T HN 0.820 nan 8.240 nan 0.000 0.461 258 E N 1.567 121.638 120.200 -0.214 0.000 2.207 258 E HA 0.361 4.786 4.350 0.125 0.000 0.270 258 E C -0.905 175.499 176.600 -0.327 0.000 0.927 258 E CA -0.747 55.275 56.400 -0.630 0.000 0.799 258 E CB 1.081 30.262 29.700 -0.866 0.000 1.172 258 E HN 0.458 nan 8.360 nan 0.000 0.404 259 D N 1.548 121.717 120.400 -0.385 0.000 2.378 259 D HA -0.007 4.708 4.640 0.125 0.000 0.238 259 D C -0.527 175.494 176.300 -0.464 0.000 1.180 259 D CA 0.393 54.145 54.000 -0.415 0.000 0.895 259 D CB 0.534 40.987 40.800 -0.577 0.000 1.192 259 D HN 0.303 nan 8.370 nan 0.000 0.438 260 D N 0.480 120.620 120.400 -0.434 0.000 2.277 260 D HA 0.024 4.739 4.640 0.125 0.000 0.249 260 D C -0.511 175.535 176.300 -0.424 0.000 1.134 260 D CA -0.156 53.683 54.000 -0.268 0.000 0.863 260 D CB 0.302 41.018 40.800 -0.140 0.000 1.143 260 D HN 0.289 nan 8.370 nan 0.000 0.458 261 Y N 2.411 122.734 120.300 0.039 0.000 2.660 261 Y HA 0.204 4.829 4.550 0.124 0.000 0.254 261 Y C 1.866 177.865 175.900 0.165 0.000 1.176 261 Y CA -0.362 57.791 58.100 0.089 0.000 1.195 261 Y CB 0.549 39.060 38.460 0.086 0.000 1.190 261 Y HN 0.323 nan 8.280 nan 0.000 0.535 262 K N 0.056 120.569 120.400 0.188 0.000 2.152 262 K HA -0.161 4.233 4.320 0.125 0.000 0.206 262 K C 2.109 178.784 176.600 0.125 0.000 1.048 262 K CA 1.751 58.127 56.287 0.148 0.000 0.933 262 K CB -0.050 32.500 32.500 0.083 0.000 0.721 262 K HN 0.323 nan 8.250 nan 0.000 0.447 263 S N 0.612 116.374 115.700 0.104 0.000 2.489 263 S HA -0.049 4.496 4.470 0.125 0.000 0.228 263 S C 1.308 175.977 174.600 0.114 0.000 0.995 263 S CA 0.612 58.861 58.200 0.081 0.000 0.934 263 S CB 0.033 63.259 63.200 0.043 0.000 0.771 263 S HN 0.254 nan 8.310 nan 0.000 0.522 264 E N 0.990 121.308 120.200 0.197 0.000 2.444 264 E HA 0.134 4.559 4.350 0.125 0.000 0.191 264 E C -0.442 176.256 176.600 0.163 0.000 1.041 264 E CA -0.281 56.255 56.400 0.228 0.000 0.883 264 E CB 0.150 30.064 29.700 0.358 0.000 1.024 264 E HN 0.270 nan 8.360 nan 0.000 0.470 265 K N -0.624 119.850 120.400 0.122 0.000 3.251 265 K HA -0.199 4.196 4.320 0.125 0.000 0.282 265 K C -0.994 175.555 176.600 -0.085 0.000 1.201 265 K CA 0.828 57.120 56.287 0.007 0.000 0.827 265 K CB -2.704 29.765 32.500 -0.052 0.000 1.286 265 K HN 0.251 nan 8.250 nan 0.000 0.503 266 Y N 1.058 121.420 120.300 0.103 0.000 2.334 266 Y HA 0.283 4.907 4.550 0.125 0.000 0.328 266 Y C 1.518 177.475 175.900 0.094 0.000 1.130 266 Y CA -0.099 58.063 58.100 0.104 0.000 1.163 266 Y CB 1.349 39.919 38.460 0.184 0.000 1.207 266 Y HN 0.150 nan 8.280 nan 0.000 0.471 267 T N -0.886 113.792 114.554 0.206 0.000 2.907 267 T HA 0.673 5.098 4.350 0.125 0.000 0.284 267 T C -0.349 174.452 174.700 0.169 0.000 1.004 267 T CA -0.705 61.487 62.100 0.152 0.000 1.063 267 T CB 1.316 70.233 68.868 0.082 0.000 0.992 267 T HN 0.552 nan 8.240 nan 0.000 0.483 268 T N 3.542 118.180 114.554 0.140 0.000 2.881 268 T HA 0.550 4.975 4.350 0.125 0.000 0.290 268 T C -0.769 173.986 174.700 0.091 0.000 1.000 268 T CA -0.892 61.289 62.100 0.135 0.000 0.978 268 T CB 1.040 70.018 68.868 0.184 0.000 0.997 268 T HN 0.711 nan 8.240 nan 0.000 0.443 269 N N 1.178 119.913 118.700 0.057 0.000 2.262 269 N HA 0.646 5.460 4.740 0.125 0.000 0.295 269 N C -1.413 174.039 175.510 -0.097 0.000 1.161 269 N CA -0.555 52.491 53.050 -0.006 0.000 0.767 269 N CB 2.723 41.205 38.487 -0.008 0.000 1.499 269 N HN 0.256 nan 8.380 nan 0.000 0.476 270 V N 0.677 120.477 119.914 -0.191 0.000 2.487 270 V HA 0.310 4.505 4.120 0.125 0.000 0.298 270 V C -0.073 175.883 176.094 -0.230 0.000 1.028 270 V CA -0.705 61.359 62.300 -0.394 0.000 0.860 270 V CB 1.866 33.349 31.823 -0.566 0.000 0.991 270 V HN 0.656 nan 8.190 nan 0.000 0.427 271 E N 3.868 123.945 120.200 -0.206 0.000 2.133 271 E HA 0.591 5.015 4.350 0.125 0.000 0.274 271 E C -1.599 174.944 176.600 -0.095 0.000 0.930 271 E CA -0.454 55.879 56.400 -0.111 0.000 0.770 271 E CB 1.858 31.516 29.700 -0.069 0.000 1.104 271 E HN 0.486 nan 8.360 nan 0.000 0.403 272 V N 3.766 123.642 119.914 -0.063 0.000 2.398 272 V HA 0.400 4.594 4.120 0.125 0.000 0.286 272 V C -0.319 175.769 176.094 -0.009 0.000 1.026 272 V CA -0.531 61.754 62.300 -0.026 0.000 0.868 272 V CB 1.468 33.281 31.823 -0.016 0.000 0.982 272 V HN 0.637 nan 8.190 nan 0.000 0.443 273 S N 6.473 122.176 115.700 0.005 0.000 2.775 273 S HA 0.504 5.048 4.470 0.125 0.000 0.277 273 S C -2.348 172.259 174.600 0.012 0.000 1.156 273 S CA -1.069 57.133 58.200 0.004 0.000 1.081 273 S CB 2.072 65.270 63.200 -0.004 0.000 1.054 273 S HN 0.506 nan 8.310 nan 0.000 0.482 274 P HA 0.120 nan 4.420 nan 0.000 0.245 274 P C -0.111 177.194 177.300 0.007 0.000 1.212 274 P CA 0.482 63.591 63.100 0.016 0.000 0.774 274 P CB 0.078 31.790 31.700 0.019 0.000 0.999 275 Q N -1.218 118.584 119.800 0.003 0.000 2.504 275 Q HA -0.160 4.255 4.340 0.125 0.000 0.269 275 Q C -0.115 175.884 176.000 -0.000 0.000 0.970 275 Q CA 1.418 57.221 55.803 -0.001 0.000 1.064 275 Q CB -2.765 25.971 28.738 -0.003 0.000 1.355 275 Q HN 0.478 nan 8.270 nan 0.000 0.557 276 D N -0.918 119.483 120.400 0.002 0.000 2.366 276 D HA 0.368 5.083 4.640 0.125 0.000 0.205 276 D C 1.171 177.472 176.300 0.000 0.000 1.022 276 D CA 0.844 54.844 54.000 0.001 0.000 0.868 276 D CB 0.382 41.184 40.800 0.003 0.000 0.953 276 D HN 0.419 nan 8.370 nan 0.000 0.514 277 G N -0.462 108.338 108.800 -0.000 0.000 2.337 277 G HA2 0.288 4.322 3.960 0.125 0.000 0.134 277 G HA3 0.288 4.322 3.960 0.125 0.000 0.134 277 G C -0.165 174.734 174.900 -0.001 0.000 1.052 277 G CA -0.372 44.728 45.100 -0.001 0.000 0.737 277 G HN 0.858 nan 8.290 nan 0.000 0.485 278 A N -0.237 122.582 122.820 -0.002 0.000 2.667 278 A HA 0.719 5.114 4.320 0.125 0.000 0.291 278 A C -0.393 177.189 177.584 -0.004 0.000 1.123 278 A CA -0.266 51.769 52.037 -0.003 0.000 0.832 278 A CB 1.350 20.349 19.000 -0.001 0.000 1.396 278 A HN 1.266 nan 8.150 nan 0.000 0.401 279 V N 2.432 122.342 119.914 -0.007 0.000 2.439 279 V HA 0.401 4.595 4.120 0.125 0.000 0.282 279 V C 0.413 176.498 176.094 -0.014 0.000 1.039 279 V CA -0.358 61.936 62.300 -0.010 0.000 0.913 279 V CB 1.641 33.456 31.823 -0.012 0.000 0.983 279 V HN 0.808 nan 8.190 nan 0.000 0.460 280 K N 4.283 124.672 120.400 -0.018 0.000 2.185 280 K HA 0.422 4.817 4.320 0.125 0.000 0.269 280 K C -0.600 175.979 176.600 -0.035 0.000 0.987 280 K CA -0.556 55.718 56.287 -0.023 0.000 0.865 280 K CB 0.770 33.258 32.500 -0.021 0.000 1.090 280 K HN 0.709 nan 8.250 nan 0.000 0.450 281 N N 4.250 122.930 118.700 -0.034 0.000 2.314 281 N HA 0.478 5.293 4.740 0.125 0.000 0.304 281 N C -0.996 174.489 175.510 -0.042 0.000 1.073 281 N CA -0.421 52.603 53.050 -0.043 0.000 0.822 281 N CB 1.611 40.079 38.487 -0.031 0.000 1.280 281 N HN 0.483 nan 8.380 nan 0.000 0.489 282 I N 1.051 121.586 120.570 -0.057 0.000 2.571 282 I HA 0.317 4.562 4.170 0.125 0.000 0.289 282 I C -0.087 176.006 176.117 -0.039 0.000 1.115 282 I CA -0.952 60.320 61.300 -0.047 0.000 1.045 282 I CB 1.971 39.937 38.000 -0.057 0.000 1.238 282 I HN 0.423 nan 8.210 nan 0.000 0.424 283 A N 4.547 127.358 122.820 -0.016 0.000 2.477 283 A HA 0.763 5.158 4.320 0.125 0.000 0.246 283 A C 0.621 178.212 177.584 0.013 0.000 1.078 283 A CA 0.871 52.909 52.037 0.001 0.000 0.770 283 A CB 0.115 19.119 19.000 0.008 0.000 1.011 283 A HN 1.242 nan 8.150 nan 0.000 0.494 284 G N 1.622 110.443 108.800 0.034 0.000 2.422 284 G HA2 0.061 4.096 3.960 0.125 0.000 0.607 284 G HA3 0.061 4.096 3.960 0.125 0.000 0.607 284 G C -0.272 174.692 174.900 0.106 0.000 1.270 284 G CA 0.043 45.178 45.100 0.060 0.000 0.992 284 G HN 1.730 nan 8.290 nan 0.000 0.499 285 N N -0.859 117.927 118.700 0.143 0.000 2.234 285 N HA 0.487 5.301 4.740 0.125 0.000 0.227 285 N C 0.159 175.887 175.510 0.364 0.000 1.151 285 N CA 0.654 53.864 53.050 0.267 0.000 0.865 285 N CB 1.342 39.921 38.487 0.153 0.000 1.066 285 N HN 0.884 nan 8.380 nan 0.000 0.515 286 S N -0.203 115.643 115.700 0.244 0.000 2.540 286 S HA 0.541 5.085 4.470 0.125 0.000 0.275 286 S C -0.405 174.279 174.600 0.140 0.000 1.123 286 S CA -0.634 57.711 58.200 0.240 0.000 0.907 286 S CB 0.836 64.121 63.200 0.142 0.000 1.081 286 S HN 0.344 nan 8.310 nan 0.000 0.476 287 T N 1.659 116.315 114.554 0.170 0.000 2.828 287 T HA 0.477 4.902 4.350 0.125 0.000 0.290 287 T C 0.133 174.859 174.700 0.044 0.000 1.019 287 T CA -0.555 61.589 62.100 0.073 0.000 1.031 287 T CB 0.389 69.325 68.868 0.114 0.000 1.001 287 T HN 0.624 nan 8.240 nan 0.000 0.531 288 E N 0.626 120.824 120.200 -0.003 0.000 2.376 288 E HA 0.098 4.523 4.350 0.125 0.000 0.254 288 E C 0.104 176.666 176.600 -0.063 0.000 1.213 288 E CA -0.484 55.904 56.400 -0.021 0.000 0.945 288 E CB 0.439 30.122 29.700 -0.029 0.000 1.057 288 E HN 0.756 nan 8.360 nan 0.000 0.479 289 Q N 1.376 121.134 119.800 -0.071 0.000 2.281 289 Q HA -0.006 4.409 4.340 0.125 0.000 0.267 289 Q C -0.561 175.317 176.000 -0.204 0.000 1.053 289 Q CA 0.244 55.975 55.803 -0.121 0.000 0.905 289 Q CB 0.417 29.114 28.738 -0.068 0.000 1.195 289 Q HN 0.205 nan 8.270 nan 0.000 0.398 290 E N 2.522 122.469 120.200 -0.421 0.000 2.227 290 E HA 0.355 4.780 4.350 0.125 0.000 0.268 290 E C -0.851 175.478 176.600 -0.452 0.000 0.990 290 E CA -0.568 55.537 56.400 -0.492 0.000 0.856 290 E CB 1.882 31.126 29.700 -0.759 0.000 1.159 290 E HN 0.475 nan 8.360 nan 0.000 0.401 291 T N 1.035 115.470 114.554 -0.198 0.000 2.770 291 T HA 0.211 4.636 4.350 0.125 0.000 0.283 291 T C 0.122 174.876 174.700 0.090 0.000 0.988 291 T CA -0.720 61.360 62.100 -0.034 0.000 0.957 291 T CB 0.924 69.793 68.868 0.001 0.000 0.930 291 T HN 0.477 nan 8.240 nan 0.000 0.443 292 S N 3.095 118.931 115.700 0.227 0.000 2.560 292 S HA 0.434 4.979 4.470 0.125 0.000 0.284 292 S C 0.622 175.286 174.600 0.106 0.000 1.327 292 S CA -0.495 57.841 58.200 0.227 0.000 1.055 292 S CB 0.270 63.570 63.200 0.166 0.000 0.868 292 S HN 0.852 nan 8.310 nan 0.000 0.506 293 T N -1.308 113.294 114.554 0.079 0.000 2.676 293 T HA 0.436 4.860 4.350 0.125 0.000 0.269 293 T C 0.484 175.200 174.700 0.027 0.000 0.952 293 T CA -0.146 61.982 62.100 0.047 0.000 1.040 293 T CB 0.580 69.473 68.868 0.042 0.000 1.352 293 T HN 0.617 nan 8.240 nan 0.000 0.554 294 D N -0.412 119.999 120.400 0.019 0.000 2.371 294 D HA -0.020 4.695 4.640 0.125 0.000 0.221 294 D C 0.108 176.410 176.300 0.004 0.000 0.986 294 D CA 0.346 54.351 54.000 0.008 0.000 0.899 294 D CB -0.039 40.766 40.800 0.009 0.000 0.902 294 D HN 0.225 nan 8.370 nan 0.000 0.530 295 K N 1.663 122.069 120.400 0.011 0.000 2.172 295 K HA 0.170 4.564 4.320 0.125 0.000 0.276 295 K C -0.184 176.417 176.600 0.002 0.000 1.013 295 K CA -0.604 55.688 56.287 0.007 0.000 0.913 295 K CB 1.136 33.645 32.500 0.014 0.000 1.055 295 K HN 0.043 nan 8.250 nan 0.000 0.461 296 D N 2.356 122.751 120.400 -0.009 0.000 2.425 296 D HA 0.023 4.738 4.640 0.125 0.000 0.247 296 D C 0.116 176.410 176.300 -0.010 0.000 1.147 296 D CA 0.113 54.101 54.000 -0.021 0.000 0.879 296 D CB 0.668 41.452 40.800 -0.026 0.000 1.179 296 D HN 0.197 nan 8.370 nan 0.000 0.456 297 M N 1.692 121.283 119.600 -0.015 0.000 2.336 297 M HA 0.283 4.837 4.480 0.125 0.000 0.342 297 M C -0.939 175.356 176.300 -0.008 0.000 1.128 297 M CA -0.166 55.140 55.300 0.010 0.000 1.016 297 M CB 1.803 34.437 32.600 0.057 0.000 1.665 297 M HN 0.043 nan 8.290 nan 0.000 0.445 298 T N 6.274 120.833 114.554 0.007 0.000 2.812 298 T HA 0.672 5.097 4.350 0.125 0.000 0.282 298 T C -0.685 174.027 174.700 0.020 0.000 0.990 298 T CA -0.422 61.679 62.100 0.002 0.000 0.960 298 T CB 0.649 69.514 68.868 -0.006 0.000 0.948 298 T HN 0.581 nan 8.240 nan 0.000 0.438 299 I N 3.192 123.784 120.570 0.038 0.000 2.439 299 I HA 0.312 4.557 4.170 0.125 0.000 0.283 299 I C -0.199 175.963 176.117 0.074 0.000 1.023 299 I CA -0.676 60.654 61.300 0.050 0.000 1.100 299 I CB 1.830 39.910 38.000 0.134 0.000 1.238 299 I HN 0.506 nan 8.210 nan 0.000 0.445 300 T N 6.151 120.705 114.554 0.001 0.000 2.770 300 T HA 0.491 4.916 4.350 0.125 0.000 0.283 300 T C -0.451 174.250 174.700 0.001 0.000 0.988 300 T CA -0.287 61.843 62.100 0.050 0.000 0.957 300 T CB 0.582 69.460 68.868 0.015 0.000 0.930 300 T HN 0.091 nan 8.240 nan 0.000 0.443 301 F N 2.377 122.366 119.950 0.064 0.000 2.411 301 F HA 0.360 4.961 4.527 0.124 0.000 0.355 301 F C 1.157 176.958 175.800 0.001 0.000 1.117 301 F CA -0.607 57.446 58.000 0.088 0.000 1.139 301 F CB 1.077 40.228 39.000 0.252 0.000 1.120 301 F HN 0.349 nan 8.300 nan 0.000 0.493 302 T N 4.352 118.968 114.554 0.104 0.000 2.758 302 T HA 0.302 4.726 4.350 0.125 0.000 0.285 302 T C -0.317 174.393 174.700 0.016 0.000 0.981 302 T CA -0.865 61.252 62.100 0.030 0.000 0.965 302 T CB 0.295 69.172 68.868 0.015 0.000 0.927 302 T HN 0.360 nan 8.240 nan 0.000 0.448 303 N N 3.435 122.094 118.700 -0.069 0.000 2.446 303 N HA 0.286 5.101 4.740 0.125 0.000 0.265 303 N C -0.571 175.036 175.510 0.162 0.000 0.975 303 N CA -0.543 52.493 53.050 -0.022 0.000 0.928 303 N CB 2.264 40.484 38.487 -0.445 0.000 1.160 303 N HN 0.507 nan 8.380 nan 0.000 0.495 304 K N 1.860 122.390 120.400 0.216 0.000 2.292 304 K HA 0.349 4.744 4.320 0.125 0.000 0.257 304 K C -1.103 175.520 176.600 0.038 0.000 0.940 304 K CA -0.644 55.711 56.287 0.113 0.000 0.811 304 K CB 1.632 34.158 32.500 0.045 0.000 1.120 304 K HN 0.384 nan 8.250 nan 0.000 0.428 305 K N 3.877 124.190 120.400 -0.144 0.000 2.535 305 K HA 0.318 4.713 4.320 0.125 0.000 0.250 305 K C -1.314 175.047 176.600 -0.398 0.000 0.948 305 K CA -0.777 55.273 56.287 -0.396 0.000 0.796 305 K CB 1.675 33.638 32.500 -0.896 0.000 1.216 305 K HN 0.454 nan 8.250 nan 0.000 0.432 306 V N 0.363 120.064 119.914 -0.356 0.000 2.960 306 V HA 0.680 4.875 4.120 0.125 0.000 0.315 306 V C -0.613 175.264 176.094 -0.363 0.000 1.087 306 V CA -0.886 61.201 62.300 -0.354 0.000 0.982 306 V CB 1.099 32.833 31.823 -0.149 0.000 1.039 306 V HN 0.567 nan 8.190 nan 0.000 0.437 307 F N 0.000 119.926 119.950 -0.040 0.000 2.286 307 F HA 0.000 4.602 4.527 0.125 0.000 0.279 307 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 307 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 307 F HN 0.000 nan 8.300 nan 0.000 0.574