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 2ch8_1_A DATA FIRST_RESID 21 DATA SEQUENCE VTAFLGERVT LTSYWRRVSL GPEIEVSWFK LGPGEEQVLI GRMHHDVIFI DATA SEQUENCE EWPFRGFFDI HRSANTFFLV VTAANISHDG NYLCRMKLGE TEVTKQEHLS DATA SEQUENCE VVKPLTLSVH SERSQFPDFS VLTVTcTVNA FPHPHVQWLM PXXXXXXXXX DATA SEQUENCE XXGGVMKEKD GSLSVAVDLS LPKPWHLPVT cVGKNDKEEA HGVYVSGYL 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.107 176.094 0.022 0.000 1.182 21 V CA 0.000 62.328 62.300 0.046 0.000 1.235 21 V CB 0.000 31.837 31.823 0.023 0.000 1.184 22 T N 3.677 118.218 114.554 -0.021 0.000 2.797 22 T HA 0.918 5.268 4.350 -0.000 0.000 0.279 22 T C -0.145 174.448 174.700 -0.178 0.000 0.991 22 T CA 0.219 62.248 62.100 -0.119 0.000 0.979 22 T CB 1.353 70.125 68.868 -0.161 0.000 0.943 22 T HN 1.717 nan 8.240 nan 0.000 0.444 23 A N 2.916 125.583 122.820 -0.254 0.000 2.374 23 A HA 0.817 5.137 4.320 -0.000 0.000 0.305 23 A C -0.956 176.431 177.584 -0.328 0.000 1.053 23 A CA -0.762 51.170 52.037 -0.175 0.000 0.726 23 A CB 0.711 19.672 19.000 -0.065 0.000 1.229 23 A HN 0.686 nan 8.150 nan 0.000 0.431 24 F N 0.964 120.938 119.950 0.040 0.000 2.380 24 F HA 0.439 4.966 4.527 -0.000 0.000 0.325 24 F C 0.693 176.513 175.800 0.033 0.000 1.136 24 F CA -0.585 57.441 58.000 0.043 0.000 1.171 24 F CB 0.727 39.747 39.000 0.035 0.000 1.230 24 F HN 0.487 nan 8.300 nan 0.000 0.554 25 L N 2.516 123.854 121.223 0.192 0.000 2.601 25 L HA 0.271 4.611 4.340 -0.000 0.000 0.277 25 L C 1.011 177.935 176.870 0.090 0.000 1.219 25 L CA 1.388 56.286 54.840 0.097 0.000 0.915 25 L CB -0.216 41.887 42.059 0.074 0.000 1.160 25 L HN 0.858 nan 8.230 nan 0.000 0.494 26 G N 2.456 111.292 108.800 0.060 0.000 2.217 26 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 26 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 26 G C 0.313 175.241 174.900 0.046 0.000 0.990 26 G CA 0.237 45.367 45.100 0.048 0.000 0.627 26 G HN 0.624 nan 8.290 nan 0.000 0.522 27 E N 0.699 120.938 120.200 0.065 0.000 2.354 27 E HA 0.371 4.721 4.350 -0.000 0.000 0.269 27 E C 0.709 177.316 176.600 0.012 0.000 1.036 27 E CA -0.743 55.689 56.400 0.053 0.000 0.876 27 E CB 0.870 30.629 29.700 0.098 0.000 1.009 27 E HN 0.337 nan 8.360 nan 0.000 0.416 28 R N 1.978 122.475 120.500 -0.005 0.000 2.502 28 R HA 0.095 4.435 4.340 -0.000 0.000 0.292 28 R C -0.919 175.363 176.300 -0.030 0.000 0.998 28 R CA 0.115 56.194 56.100 -0.035 0.000 1.056 28 R CB 0.350 30.630 30.300 -0.033 0.000 0.939 28 R HN 0.237 nan 8.270 nan 0.000 0.411 29 V N 3.177 123.050 119.914 -0.068 0.000 2.914 29 V HA 0.403 4.523 4.120 -0.000 0.000 0.314 29 V C -0.607 175.435 176.094 -0.086 0.000 1.084 29 V CA -0.502 61.757 62.300 -0.069 0.000 0.963 29 V CB 2.805 34.567 31.823 -0.102 0.000 1.025 29 V HN 0.836 nan 8.190 nan 0.000 0.432 30 T N 4.960 119.483 114.554 -0.053 0.000 2.879 30 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 30 T C -0.800 173.863 174.700 -0.062 0.000 0.993 30 T CA -0.258 61.822 62.100 -0.034 0.000 0.975 30 T CB 0.863 69.785 68.868 0.090 0.000 0.981 30 T HN 0.375 nan 8.240 nan 0.000 0.439 31 L N 3.465 124.579 121.223 -0.181 0.000 2.343 31 L HA 0.743 5.083 4.340 -0.000 0.000 0.275 31 L C 0.835 177.692 176.870 -0.021 0.000 1.056 31 L CA -0.866 53.906 54.840 -0.113 0.000 0.804 31 L CB 1.567 43.513 42.059 -0.188 0.000 1.203 31 L HN 0.679 nan 8.230 nan 0.000 0.440 32 T N -1.124 113.498 114.554 0.113 0.000 2.916 32 T HA 0.713 5.063 4.350 -0.000 0.000 0.292 32 T C -0.592 174.203 174.700 0.158 0.000 1.055 32 T CA -0.735 61.390 62.100 0.041 0.000 1.009 32 T CB 2.133 70.890 68.868 -0.184 0.000 1.118 32 T HN 0.556 nan 8.240 nan 0.000 0.497 33 S N 0.757 116.504 115.700 0.079 0.000 2.565 33 S HA 0.754 5.224 4.470 -0.000 0.000 0.269 33 S C -2.071 172.529 174.600 0.001 0.000 1.153 33 S CA -0.861 57.333 58.200 -0.011 0.000 0.835 33 S CB 1.062 64.201 63.200 -0.101 0.000 1.122 33 S HN 1.193 nan 8.310 nan 0.000 0.462 34 Y N -0.180 120.069 120.300 -0.085 0.000 2.638 34 Y HA 0.774 5.324 4.550 -0.000 0.000 0.335 34 Y C -1.768 174.194 175.900 0.104 0.000 1.155 34 Y CA -1.323 56.710 58.100 -0.110 0.000 1.046 34 Y CB 0.507 38.846 38.460 -0.202 0.000 1.303 34 Y HN 0.665 nan 8.280 nan 0.000 0.460 35 W N 5.165 126.560 121.300 0.158 0.000 2.308 35 W HA 0.624 5.284 4.660 0.000 0.000 0.311 35 W C 0.383 176.997 176.519 0.158 0.000 1.088 35 W CA -1.010 56.390 57.345 0.092 0.000 1.309 35 W CB 0.915 30.453 29.460 0.130 0.000 1.229 35 W HN 0.945 nan 8.180 nan 0.000 0.427 36 R N 2.529 123.302 120.500 0.456 0.000 3.273 36 R HA -0.324 4.015 4.340 -0.000 0.000 0.128 36 R C 1.275 177.751 176.300 0.292 0.000 0.805 36 R CA 2.949 59.269 56.100 0.366 0.000 1.339 36 R CB -1.237 29.278 30.300 0.359 0.000 0.739 36 R HN 0.695 nan 8.270 nan 0.000 0.645 37 R N -3.063 117.554 120.500 0.195 0.000 3.296 37 R HA -0.126 4.214 4.340 -0.000 0.000 0.488 37 R C -0.932 175.380 176.300 0.020 0.000 0.695 37 R CA 0.975 57.130 56.100 0.093 0.000 1.396 37 R CB -1.710 28.635 30.300 0.075 0.000 2.084 37 R HN 0.149 nan 8.270 nan 0.000 0.427 38 V N 1.774 121.692 119.914 0.006 0.000 2.293 38 V HA 0.245 4.364 4.120 -0.000 0.000 0.275 38 V C 0.360 176.419 176.094 -0.057 0.000 1.021 38 V CA -0.093 62.106 62.300 -0.169 0.000 0.815 38 V CB 1.762 33.205 31.823 -0.634 0.000 1.025 38 V HN 0.132 nan 8.190 nan 0.000 0.448 39 S N 5.886 121.559 115.700 -0.046 0.000 3.965 39 S HA 0.389 4.859 4.470 -0.000 0.000 0.195 39 S C 0.931 175.535 174.600 0.007 0.000 1.449 39 S CA -0.272 57.925 58.200 -0.006 0.000 0.965 39 S CB -0.125 63.068 63.200 -0.012 0.000 1.459 39 S HN 0.599 nan 8.310 nan 0.000 0.476 40 L N 0.649 121.893 121.223 0.034 0.000 2.766 40 L HA 0.245 4.585 4.340 -0.000 0.000 0.242 40 L C 1.905 178.856 176.870 0.134 0.000 1.136 40 L CA 0.121 54.989 54.840 0.048 0.000 0.933 40 L CB -0.690 41.357 42.059 -0.021 0.000 1.241 40 L HN 0.683 nan 8.230 nan 0.000 0.522 41 G N 2.747 111.666 108.800 0.198 0.000 2.684 41 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.358 41 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.358 41 G C -0.935 174.153 174.900 0.313 0.000 1.164 41 G CA 0.962 46.229 45.100 0.279 0.000 0.935 41 G HN 0.299 nan 8.290 nan 0.000 0.574 42 P HA 0.110 nan 4.420 nan 0.000 0.233 42 P C 1.251 178.670 177.300 0.198 0.000 1.167 42 P CA 1.240 64.468 63.100 0.214 0.000 0.770 42 P CB 0.098 31.915 31.700 0.196 0.000 0.837 43 E N 0.060 120.380 120.200 0.200 0.000 2.274 43 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 43 E C 1.010 177.721 176.600 0.186 0.000 0.996 43 E CA 0.244 56.765 56.400 0.202 0.000 0.840 43 E CB -0.210 29.587 29.700 0.160 0.000 0.772 43 E HN 0.407 nan 8.360 nan 0.000 0.491 44 I N 2.350 122.997 120.570 0.128 0.000 2.416 44 I HA 0.009 4.179 4.170 -0.000 0.000 0.288 44 I C 0.225 176.246 176.117 -0.159 0.000 1.051 44 I CA -0.067 61.247 61.300 0.023 0.000 1.375 44 I CB 0.674 38.741 38.000 0.111 0.000 1.407 44 I HN -0.209 nan 8.210 nan 0.000 0.516 45 E N 5.907 125.877 120.200 -0.383 0.000 2.180 45 E HA 0.288 4.638 4.350 -0.000 0.000 0.283 45 E C -0.988 175.416 176.600 -0.327 0.000 1.061 45 E CA -0.383 55.711 56.400 -0.511 0.000 0.861 45 E CB 1.216 30.543 29.700 -0.622 0.000 1.056 45 E HN 0.276 nan 8.360 nan 0.000 0.407 46 V N 3.036 122.752 119.914 -0.331 0.000 2.435 46 V HA 0.365 4.485 4.120 -0.000 0.000 0.290 46 V C -0.118 175.848 176.094 -0.214 0.000 1.030 46 V CA -0.594 61.487 62.300 -0.365 0.000 0.881 46 V CB 1.568 33.093 31.823 -0.498 0.000 0.983 46 V HN 0.756 nan 8.190 nan 0.000 0.445 47 S N 2.650 118.220 115.700 -0.216 0.000 2.536 47 S HA 0.756 5.226 4.470 -0.000 0.000 0.287 47 S C -1.580 172.892 174.600 -0.214 0.000 1.101 47 S CA -0.860 57.241 58.200 -0.165 0.000 0.950 47 S CB 1.427 64.564 63.200 -0.106 0.000 1.056 47 S HN 0.563 nan 8.310 nan 0.000 0.481 48 W N 1.366 122.467 121.300 -0.332 0.000 2.632 48 W HA 0.730 5.390 4.660 -0.000 0.000 0.328 48 W C -1.296 174.919 176.519 -0.507 0.000 1.044 48 W CA -0.618 56.581 57.345 -0.242 0.000 1.225 48 W CB 1.412 30.750 29.460 -0.204 0.000 1.396 48 W HN 0.576 nan 8.180 nan 0.000 0.499 49 F N 2.262 122.254 119.950 0.070 0.000 2.551 49 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 49 F C 0.144 175.862 175.800 -0.137 0.000 1.089 49 F CA -1.409 56.540 58.000 -0.085 0.000 0.915 49 F CB 1.861 40.807 39.000 -0.090 0.000 1.186 49 F HN 0.025 nan 8.300 nan 0.000 0.456 50 K N 3.747 124.056 120.400 -0.151 0.000 2.211 50 K HA 0.549 4.869 4.320 -0.000 0.000 0.275 50 K C -1.077 175.403 176.600 -0.201 0.000 1.024 50 K CA -0.424 55.625 56.287 -0.397 0.000 0.887 50 K CB 0.755 32.991 32.500 -0.440 0.000 1.084 50 K HN 0.662 nan 8.250 nan 0.000 0.463 51 L N 3.227 124.296 121.223 -0.257 0.000 2.326 51 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 51 L C 0.766 177.575 176.870 -0.103 0.000 1.092 51 L CA -0.449 54.316 54.840 -0.126 0.000 0.810 51 L CB 1.398 43.401 42.059 -0.095 0.000 1.153 51 L HN 0.794 nan 8.230 nan 0.000 0.439 52 G N 1.866 110.639 108.800 -0.045 0.000 2.685 52 G HA2 0.560 4.520 3.960 -0.000 0.000 0.298 52 G HA3 0.560 4.520 3.960 -0.000 0.000 0.298 52 G C -2.328 172.569 174.900 -0.006 0.000 1.277 52 G CA -1.247 43.843 45.100 -0.016 0.000 0.986 52 G HN 0.367 nan 8.290 nan 0.000 0.487 53 P HA -0.289 nan 4.420 nan 0.000 0.246 53 P C 1.436 178.741 177.300 0.007 0.000 0.762 53 P CA 3.721 66.827 63.100 0.010 0.000 1.095 53 P CB 0.007 31.714 31.700 0.012 0.000 0.775 54 G N -4.442 104.360 108.800 0.003 0.000 3.180 54 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.197 54 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.197 54 G C 0.304 175.199 174.900 -0.008 0.000 1.149 54 G CA 0.540 45.640 45.100 -0.000 0.000 0.847 54 G HN 0.288 nan 8.290 nan 0.000 0.469 55 E N 0.300 120.491 120.200 -0.015 0.000 4.273 55 E HA -0.139 4.211 4.350 -0.000 0.000 0.390 55 E C 0.283 176.862 176.600 -0.035 0.000 0.590 55 E CA 1.468 57.851 56.400 -0.028 0.000 1.435 55 E CB -1.845 27.838 29.700 -0.029 0.000 1.844 55 E HN 0.937 nan 8.360 nan 0.000 0.369 56 E N 1.946 122.134 120.200 -0.021 0.000 2.289 56 E HA 0.363 4.713 4.350 -0.000 0.000 0.278 56 E C 0.046 176.640 176.600 -0.009 0.000 1.032 56 E CA -0.047 56.347 56.400 -0.010 0.000 0.854 56 E CB 0.609 30.315 29.700 0.011 0.000 1.046 56 E HN 0.093 nan 8.360 nan 0.000 0.409 57 Q N 1.882 121.678 119.800 -0.006 0.000 2.347 57 Q HA 0.362 4.702 4.340 -0.000 0.000 0.262 57 Q C -0.922 175.208 176.000 0.217 0.000 0.980 57 Q CA -0.660 55.165 55.803 0.037 0.000 0.867 57 Q CB 2.043 30.662 28.738 -0.198 0.000 1.242 57 Q HN 0.331 nan 8.270 nan 0.000 0.453 58 V N 3.766 123.814 119.914 0.224 0.000 2.370 58 V HA 0.186 4.306 4.120 -0.000 0.000 0.283 58 V C -0.257 175.883 176.094 0.078 0.000 1.023 58 V CA -0.824 61.594 62.300 0.197 0.000 0.857 58 V CB 1.395 33.333 31.823 0.191 0.000 0.985 58 V HN 0.636 nan 8.190 nan 0.000 0.443 59 L N 5.879 127.098 121.223 -0.007 0.000 2.477 59 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 59 L C 0.830 177.462 176.870 -0.397 0.000 1.157 59 L CA 0.961 55.525 54.840 -0.460 0.000 0.889 59 L CB 0.273 42.150 42.059 -0.304 0.000 1.158 59 L HN 0.596 nan 8.230 nan 0.000 0.473 60 I N 3.658 123.834 120.570 -0.655 0.000 2.429 60 I HA 0.269 4.439 4.170 -0.000 0.000 0.247 60 I C 1.195 177.119 176.117 -0.323 0.000 1.099 60 I CA 0.809 61.646 61.300 -0.771 0.000 1.422 60 I CB -0.260 37.162 38.000 -0.963 0.000 1.112 60 I HN 0.774 nan 8.210 nan 0.000 0.430 61 G N 0.145 108.777 108.800 -0.279 0.000 2.451 61 G HA2 0.583 4.543 3.960 -0.000 0.000 0.292 61 G HA3 0.583 4.543 3.960 -0.000 0.000 0.292 61 G C -1.461 173.390 174.900 -0.081 0.000 1.427 61 G CA -0.789 44.231 45.100 -0.133 0.000 0.792 61 G HN -0.052 nan 8.290 nan 0.000 0.498 62 R N -0.842 119.662 120.500 0.007 0.000 2.771 62 R HA 0.754 5.094 4.340 -0.000 0.000 0.274 62 R C -0.884 175.455 176.300 0.064 0.000 0.987 62 R CA -0.837 55.274 56.100 0.018 0.000 0.908 62 R CB 2.656 32.966 30.300 0.018 0.000 1.213 62 R HN 0.589 nan 8.270 nan 0.000 0.468 63 M N 1.828 121.452 119.600 0.040 0.000 2.326 63 M HA 0.408 4.888 4.480 -0.000 0.000 0.292 63 M C -1.962 174.378 176.300 0.066 0.000 1.081 63 M CA -0.595 54.745 55.300 0.067 0.000 0.919 63 M CB 1.920 34.563 32.600 0.071 0.000 1.634 63 M HN 0.771 nan 8.290 nan 0.000 0.451 64 H N 2.491 121.532 119.070 -0.048 0.000 3.129 64 H HA 0.307 4.863 4.556 -0.000 0.000 0.342 64 H C -1.119 174.177 175.328 -0.054 0.000 1.092 64 H CA -0.158 55.803 56.048 -0.146 0.000 1.310 64 H CB 0.688 30.331 29.762 -0.199 0.000 1.932 64 H HN 0.945 nan 8.280 nan 0.000 0.507 65 H N 3.346 122.347 119.070 -0.114 0.000 2.791 65 H HA -0.171 4.385 4.556 0.000 0.000 0.302 65 H C -0.258 175.056 175.328 -0.022 0.000 1.198 65 H CA 0.642 56.601 56.048 -0.149 0.000 1.145 65 H CB -0.781 28.802 29.762 -0.298 0.000 1.385 65 H HN 0.751 nan 8.280 nan 0.000 0.409 66 D N -2.030 118.450 120.400 0.134 0.000 2.911 66 D HA -0.148 4.492 4.640 -0.000 0.000 0.227 66 D C -0.358 176.006 176.300 0.107 0.000 1.164 66 D CA 1.219 55.295 54.000 0.126 0.000 0.782 66 D CB -1.175 39.696 40.800 0.117 0.000 1.094 66 D HN 0.309 nan 8.370 nan 0.000 0.425 67 V N 0.992 120.971 119.914 0.108 0.000 2.370 67 V HA 0.498 4.618 4.120 -0.000 0.000 0.283 67 V C 0.590 176.755 176.094 0.119 0.000 1.023 67 V CA -0.664 61.699 62.300 0.105 0.000 0.857 67 V CB 1.731 33.613 31.823 0.098 0.000 0.985 67 V HN -0.031 nan 8.190 nan 0.000 0.443 68 I N 5.422 126.062 120.570 0.116 0.000 2.406 68 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 68 I C -0.759 175.435 176.117 0.128 0.000 0.999 68 I CA -0.173 61.192 61.300 0.108 0.000 1.124 68 I CB 1.674 39.724 38.000 0.084 0.000 1.289 68 I HN 0.567 nan 8.210 nan 0.000 0.441 69 F N 7.364 127.292 119.950 -0.036 0.000 2.477 69 F HA 0.597 5.124 4.527 0.000 0.000 0.335 69 F C -0.829 174.902 175.800 -0.116 0.000 1.130 69 F CA -0.757 57.188 58.000 -0.092 0.000 0.948 69 F CB 0.942 39.893 39.000 -0.083 0.000 1.154 69 F HN 0.122 nan 8.300 nan 0.000 0.439 70 I N 5.718 125.854 120.570 -0.724 0.000 2.315 70 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 70 I C 0.212 175.827 176.117 -0.837 0.000 1.006 70 I CA -0.687 60.274 61.300 -0.565 0.000 1.265 70 I CB 0.858 38.649 38.000 -0.348 0.000 1.387 70 I HN 0.521 nan 8.210 nan 0.000 0.475 71 E N 4.649 124.647 120.200 -0.336 0.000 2.481 71 E HA -0.147 4.203 4.350 -0.000 0.000 0.263 71 E C 0.676 177.210 176.600 -0.110 0.000 0.992 71 E CA 0.386 56.705 56.400 -0.136 0.000 0.938 71 E CB 0.597 30.405 29.700 0.181 0.000 0.933 71 E HN 0.537 nan 8.360 nan 0.000 0.453 72 W N 3.029 124.355 121.300 0.043 0.000 2.304 72 W HA -0.172 4.488 4.660 -0.000 0.000 0.315 72 W C -0.399 176.138 176.519 0.030 0.000 1.233 72 W CA 0.988 58.352 57.345 0.031 0.000 1.261 72 W CB -1.471 28.026 29.460 0.061 0.000 1.150 72 W HN 0.612 nan 8.180 nan 0.000 0.494 73 P HA -0.163 nan 4.420 nan 0.000 0.223 73 P C 0.793 177.960 177.300 -0.221 0.000 1.144 73 P CA 1.502 64.536 63.100 -0.110 0.000 0.783 73 P CB -0.278 31.194 31.700 -0.380 0.000 0.771 74 F N -2.251 117.839 119.950 0.233 0.000 2.724 74 F HA 0.255 4.782 4.527 -0.000 0.000 0.306 74 F C 1.217 177.233 175.800 0.359 0.000 1.100 74 F CA -0.574 57.631 58.000 0.340 0.000 1.255 74 F CB -0.232 38.858 39.000 0.150 0.000 1.072 74 F HN -0.379 nan 8.300 nan 0.000 0.589 75 R N 0.618 121.298 120.500 0.299 0.000 2.504 75 R HA 0.322 4.662 4.340 -0.000 0.000 0.291 75 R C 1.257 177.585 176.300 0.046 0.000 0.974 75 R CA 1.427 57.590 56.100 0.105 0.000 1.077 75 R CB -0.266 30.055 30.300 0.034 0.000 0.926 75 R HN 0.477 nan 8.270 nan 0.000 0.407 76 G N 2.753 111.512 108.800 -0.069 0.000 2.317 76 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.227 76 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.227 76 G C 0.652 175.336 174.900 -0.361 0.000 1.042 76 G CA 0.268 45.204 45.100 -0.274 0.000 0.623 76 G HN 0.565 nan 8.290 nan 0.000 0.509 77 F N -0.257 119.715 119.950 0.037 0.000 2.446 77 F HA 0.582 5.109 4.527 -0.000 0.000 0.292 77 F C 0.909 176.493 175.800 -0.360 0.000 1.096 77 F CA 0.343 58.290 58.000 -0.088 0.000 1.438 77 F CB 0.266 39.325 39.000 0.098 0.000 1.107 77 F HN 0.085 nan 8.300 nan 0.000 0.546 78 F N -0.706 119.302 119.950 0.098 0.000 2.588 78 F HA 0.421 4.948 4.527 -0.000 0.000 0.310 78 F C -0.707 175.042 175.800 -0.085 0.000 1.082 78 F CA -1.275 56.692 58.000 -0.056 0.000 0.929 78 F CB 1.687 40.628 39.000 -0.098 0.000 1.254 78 F HN -0.381 nan 8.300 nan 0.000 0.455 79 D N 1.132 121.573 120.400 0.069 0.000 2.523 79 D HA 0.715 5.355 4.640 -0.000 0.000 0.236 79 D C -1.356 174.939 176.300 -0.009 0.000 1.094 79 D CA -0.274 53.739 54.000 0.023 0.000 0.942 79 D CB 2.054 42.866 40.800 0.020 0.000 1.447 79 D HN 0.388 nan 8.370 nan 0.000 0.479 80 I N 1.616 122.202 120.570 0.027 0.000 2.545 80 I HA 0.476 4.645 4.170 -0.000 0.000 0.292 80 I C -0.747 175.486 176.117 0.193 0.000 1.040 80 I CA -0.694 60.634 61.300 0.047 0.000 1.068 80 I CB 1.915 39.962 38.000 0.078 0.000 1.251 80 I HN 0.523 nan 8.210 nan 0.000 0.424 81 H N 3.536 122.730 119.070 0.205 0.000 2.960 81 H HA 0.715 5.271 4.556 -0.000 0.000 0.323 81 H C -1.344 174.250 175.328 0.443 0.000 1.326 81 H CA -1.185 55.001 56.048 0.230 0.000 1.124 81 H CB 1.394 31.212 29.762 0.093 0.000 1.853 81 H HN 0.480 nan 8.280 nan 0.000 0.536 82 R N 0.677 121.496 120.500 0.532 0.000 2.670 82 R HA 0.659 4.999 4.340 -0.000 0.000 0.289 82 R C -1.404 175.201 176.300 0.508 0.000 0.965 82 R CA -0.862 55.577 56.100 0.565 0.000 0.899 82 R CB 1.894 32.496 30.300 0.503 0.000 1.173 82 R HN 0.766 nan 8.270 nan 0.000 0.456 83 S N 2.431 118.434 115.700 0.504 0.000 2.707 83 S HA 0.500 4.970 4.470 -0.000 0.000 0.312 83 S C 0.234 174.949 174.600 0.191 0.000 1.116 83 S CA -0.002 58.389 58.200 0.318 0.000 1.078 83 S CB 1.499 64.881 63.200 0.303 0.000 0.997 83 S HN 1.003 nan 8.310 nan 0.000 0.477 84 A N 4.064 126.969 122.820 0.142 0.000 5.110 84 A HA -0.314 4.006 4.320 -0.000 0.000 0.349 84 A C 1.252 178.868 177.584 0.052 0.000 1.690 84 A CA 1.894 53.984 52.037 0.088 0.000 0.696 84 A CB -1.491 17.534 19.000 0.042 0.000 1.479 84 A HN 0.710 nan 8.150 nan 0.000 0.403 85 N N 0.472 119.133 118.700 -0.065 0.000 2.205 85 N HA 0.168 4.908 4.740 -0.000 0.000 0.201 85 N C -0.377 174.749 175.510 -0.640 0.000 1.128 85 N CA 0.915 53.842 53.050 -0.205 0.000 0.867 85 N CB 0.525 38.960 38.487 -0.087 0.000 0.996 85 N HN 0.682 nan 8.380 nan 0.000 0.503 86 T N 1.275 115.512 114.554 -0.528 0.000 2.829 86 T HA 0.461 4.811 4.350 -0.000 0.000 0.282 86 T C -0.415 173.836 174.700 -0.747 0.000 0.990 86 T CA -0.265 61.439 62.100 -0.660 0.000 1.028 86 T CB 0.723 69.356 68.868 -0.393 0.000 0.951 86 T HN -0.123 nan 8.240 nan 0.000 0.460 87 F N 2.298 122.150 119.950 -0.163 0.000 2.458 87 F HA 0.652 5.179 4.527 -0.000 0.000 0.336 87 F C -0.433 175.281 175.800 -0.144 0.000 1.114 87 F CA -1.892 56.111 58.000 0.006 0.000 0.987 87 F CB 0.779 39.871 39.000 0.154 0.000 1.130 87 F HN 0.439 nan 8.300 nan 0.000 0.458 88 F N 3.298 123.336 119.950 0.146 0.000 2.507 88 F HA 0.573 5.100 4.527 -0.000 0.000 0.325 88 F C -0.617 174.940 175.800 -0.405 0.000 1.116 88 F CA -1.026 56.861 58.000 -0.188 0.000 0.930 88 F CB 1.909 40.530 39.000 -0.631 0.000 1.146 88 F HN 0.245 nan 8.300 nan 0.000 0.447 89 L N 4.606 125.446 121.223 -0.638 0.000 2.280 89 L HA 0.685 5.025 4.340 -0.000 0.000 0.287 89 L C -1.156 175.471 176.870 -0.406 0.000 1.023 89 L CA -0.452 53.849 54.840 -0.899 0.000 0.819 89 L CB 1.157 42.143 42.059 -1.788 0.000 1.212 89 L HN 0.399 nan 8.230 nan 0.000 0.420 90 V N 6.012 125.807 119.914 -0.198 0.000 2.370 90 V HA 0.368 4.488 4.120 -0.000 0.000 0.279 90 V C -0.185 175.810 176.094 -0.165 0.000 1.029 90 V CA -0.617 61.616 62.300 -0.112 0.000 0.870 90 V CB 1.627 33.450 31.823 -0.001 0.000 0.984 90 V HN 0.589 nan 8.190 nan 0.000 0.451 91 V N 5.176 124.930 119.914 -0.266 0.000 2.383 91 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 91 V C 1.285 177.198 176.094 -0.301 0.000 1.036 91 V CA 0.688 62.684 62.300 -0.507 0.000 0.889 91 V CB 1.571 32.916 31.823 -0.797 0.000 0.985 91 V HN 1.039 nan 8.190 nan 0.000 0.459 92 T N 3.566 117.956 114.554 -0.273 0.000 2.942 92 T HA 0.305 4.655 4.350 -0.000 0.000 0.265 92 T C 0.727 175.372 174.700 -0.091 0.000 1.062 92 T CA 0.724 62.736 62.100 -0.147 0.000 1.139 92 T CB 0.064 68.851 68.868 -0.135 0.000 0.883 92 T HN 1.744 nan 8.240 nan 0.000 0.468 93 A N 0.740 123.522 122.820 -0.063 0.000 2.684 93 A HA 0.775 5.095 4.320 -0.000 0.000 0.289 93 A C 0.007 177.635 177.584 0.074 0.000 1.139 93 A CA -0.527 51.516 52.037 0.009 0.000 0.793 93 A CB 0.444 19.464 19.000 0.032 0.000 1.334 93 A HN 0.736 nan 8.150 nan 0.000 0.408 94 A N 3.034 125.890 122.820 0.059 0.000 2.561 94 A HA 0.415 4.735 4.320 -0.000 0.000 0.251 94 A C 0.495 178.137 177.584 0.096 0.000 1.062 94 A CA 0.728 52.851 52.037 0.143 0.000 0.761 94 A CB -0.566 18.471 19.000 0.061 0.000 0.986 94 A HN 1.398 nan 8.150 nan 0.000 0.510 95 N N 1.329 120.036 118.700 0.012 0.000 2.457 95 N HA 0.467 5.207 4.740 -0.000 0.000 0.290 95 N C 0.261 175.563 175.510 -0.346 0.000 1.232 95 N CA -0.898 51.991 53.050 -0.268 0.000 0.852 95 N CB 0.682 38.967 38.487 -0.337 0.000 1.313 95 N HN 0.297 nan 8.380 nan 0.000 0.522 96 I N -0.112 120.239 120.570 -0.365 0.000 2.493 96 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 96 I C 1.999 177.907 176.117 -0.348 0.000 1.160 96 I CA 1.183 62.200 61.300 -0.471 0.000 1.445 96 I CB -0.304 37.235 38.000 -0.769 0.000 1.086 96 I HN 0.771 nan 8.210 nan 0.000 0.433 97 S N -0.275 115.223 115.700 -0.337 0.000 2.442 97 S HA -0.222 4.248 4.470 -0.000 0.000 0.236 97 S C 1.639 176.231 174.600 -0.013 0.000 1.007 97 S CA 1.069 59.153 58.200 -0.193 0.000 0.965 97 S CB -0.806 62.272 63.200 -0.203 0.000 0.773 97 S HN 0.583 nan 8.310 nan 0.000 0.504 98 H N 0.315 119.433 119.070 0.080 0.000 2.547 98 H HA 0.234 4.790 4.556 0.000 0.000 0.272 98 H C 0.199 175.667 175.328 0.233 0.000 0.989 98 H CA 0.185 56.379 56.048 0.243 0.000 1.214 98 H CB -0.088 29.778 29.762 0.173 0.000 1.389 98 H HN 0.470 nan 8.280 nan 0.000 0.577 99 D N 0.639 121.153 120.400 0.190 0.000 2.401 99 D HA 0.310 4.950 4.640 -0.000 0.000 0.254 99 D C 0.670 177.027 176.300 0.095 0.000 1.192 99 D CA 1.152 55.238 54.000 0.143 0.000 0.885 99 D CB 0.415 41.334 40.800 0.198 0.000 1.147 99 D HN 0.513 nan 8.370 nan 0.000 0.478 100 G N 2.815 111.584 108.800 -0.051 0.000 2.339 100 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.275 100 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.275 100 G C -1.220 173.576 174.900 -0.173 0.000 1.323 100 G CA -1.041 44.006 45.100 -0.089 0.000 0.927 100 G HN 0.587 nan 8.290 nan 0.000 0.486 101 N N -0.662 117.992 118.700 -0.077 0.000 2.487 101 N HA 0.685 5.425 4.740 -0.000 0.000 0.292 101 N C -1.342 174.034 175.510 -0.222 0.000 1.108 101 N CA -0.341 52.726 53.050 0.028 0.000 0.956 101 N CB 1.411 39.960 38.487 0.104 0.000 1.176 101 N HN 0.466 nan 8.380 nan 0.000 0.484 102 Y N 0.422 120.772 120.300 0.084 0.000 2.545 102 Y HA 0.584 5.134 4.550 -0.000 0.000 0.348 102 Y C -0.898 175.092 175.900 0.152 0.000 1.002 102 Y CA -1.084 57.098 58.100 0.137 0.000 1.039 102 Y CB 1.461 40.043 38.460 0.203 0.000 1.271 102 Y HN 0.209 nan 8.280 nan 0.000 0.467 103 L N 2.123 123.528 121.223 0.303 0.000 2.410 103 L HA 0.551 4.891 4.340 -0.000 0.000 0.270 103 L C -1.320 175.513 176.870 -0.061 0.000 0.983 103 L CA -0.860 54.034 54.840 0.091 0.000 0.822 103 L CB 1.650 43.727 42.059 0.029 0.000 1.285 103 L HN 0.830 nan 8.230 nan 0.000 0.409 104 C N 5.636 124.657 119.300 -0.465 0.000 2.281 104 C HA 0.670 5.130 4.460 -0.000 0.000 0.323 104 C C 0.073 174.753 174.990 -0.517 0.000 1.270 104 C CA -0.690 57.770 59.018 -0.930 0.000 1.559 104 C CB 0.275 27.013 27.740 -1.671 0.000 2.239 104 C HN 0.910 nan 8.230 nan 0.000 0.488 105 R N 5.662 125.940 120.500 -0.369 0.000 2.255 105 R HA 0.681 5.021 4.340 -0.000 0.000 0.326 105 R C -0.859 175.252 176.300 -0.314 0.000 0.986 105 R CA -0.260 55.675 56.100 -0.276 0.000 0.847 105 R CB 0.731 30.964 30.300 -0.111 0.000 1.111 105 R HN 0.823 nan 8.270 nan 0.000 0.452 106 M N 3.946 123.332 119.600 -0.357 0.000 2.243 106 M HA 0.374 4.854 4.480 -0.000 0.000 0.324 106 M C -0.727 175.457 176.300 -0.194 0.000 1.031 106 M CA -0.426 54.708 55.300 -0.276 0.000 0.949 106 M CB 2.167 34.648 32.600 -0.197 0.000 1.615 106 M HN 0.372 nan 8.290 nan 0.000 0.430 107 K N 3.753 124.151 120.400 -0.003 0.000 2.378 107 K HA 0.728 5.048 4.320 -0.000 0.000 0.252 107 K C -1.943 174.774 176.600 0.195 0.000 0.931 107 K CA -0.587 55.757 56.287 0.095 0.000 0.794 107 K CB 1.752 34.219 32.500 -0.055 0.000 1.181 107 K HN 0.766 nan 8.250 nan 0.000 0.425 108 L N 4.552 125.939 121.223 0.272 0.000 2.457 108 L HA 0.362 4.702 4.340 -0.000 0.000 0.266 108 L C 0.326 177.242 176.870 0.076 0.000 0.979 108 L CA -0.005 54.900 54.840 0.108 0.000 0.857 108 L CB 1.415 43.443 42.059 -0.051 0.000 1.213 108 L HN 1.135 nan 8.230 nan 0.000 0.418 109 G N 2.799 111.622 108.800 0.038 0.000 2.531 109 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.274 109 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.274 109 G C 0.520 175.441 174.900 0.036 0.000 1.159 109 G CA 0.161 45.282 45.100 0.035 0.000 0.969 109 G HN 0.566 nan 8.290 nan 0.000 0.554 110 E N 1.242 121.465 120.200 0.038 0.000 2.489 110 E HA 0.150 4.500 4.350 -0.000 0.000 0.193 110 E C 1.413 178.043 176.600 0.050 0.000 1.057 110 E CA 1.057 57.477 56.400 0.032 0.000 0.866 110 E CB 0.207 29.920 29.700 0.021 0.000 0.916 110 E HN 0.653 nan 8.360 nan 0.000 0.500 111 T N -0.347 114.270 114.554 0.105 0.000 2.859 111 T HA 0.431 4.781 4.350 -0.000 0.000 0.281 111 T C -0.452 174.363 174.700 0.191 0.000 1.005 111 T CA -0.554 61.636 62.100 0.150 0.000 1.025 111 T CB 1.873 70.852 68.868 0.184 0.000 0.977 111 T HN -0.192 nan 8.240 nan 0.000 0.458 112 E N 1.344 121.546 120.200 0.003 0.000 2.288 112 E HA 0.628 4.978 4.350 -0.000 0.000 0.268 112 E C -0.958 175.373 176.600 -0.449 0.000 0.885 112 E CA -1.116 55.151 56.400 -0.222 0.000 0.767 112 E CB 2.341 31.930 29.700 -0.184 0.000 1.220 112 E HN 0.704 nan 8.360 nan 0.000 0.427 113 V N -0.994 118.430 119.914 -0.816 0.000 2.823 113 V HA 0.752 4.872 4.120 -0.000 0.000 0.312 113 V C -0.537 175.226 176.094 -0.552 0.000 1.072 113 V CA -0.522 61.339 62.300 -0.731 0.000 0.937 113 V CB 2.009 33.170 31.823 -1.102 0.000 1.013 113 V HN 0.594 nan 8.190 nan 0.000 0.430 114 T N 3.585 117.897 114.554 -0.403 0.000 2.841 114 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 114 T C -0.777 173.749 174.700 -0.291 0.000 1.000 114 T CA -0.558 61.345 62.100 -0.328 0.000 0.977 114 T CB 1.451 70.160 68.868 -0.264 0.000 0.979 114 T HN 0.916 nan 8.240 nan 0.000 0.446 115 K N 2.670 122.896 120.400 -0.290 0.000 2.345 115 K HA 0.334 4.654 4.320 -0.000 0.000 0.255 115 K C -1.058 175.451 176.600 -0.151 0.000 0.934 115 K CA -0.661 55.489 56.287 -0.228 0.000 0.801 115 K CB 1.538 33.882 32.500 -0.259 0.000 1.137 115 K HN 0.494 nan 8.250 nan 0.000 0.424 116 Q N 2.934 122.690 119.800 -0.073 0.000 2.314 116 Q HA 0.222 4.562 4.340 -0.000 0.000 0.259 116 Q C -0.970 175.076 176.000 0.077 0.000 0.951 116 Q CA -0.294 55.518 55.803 0.014 0.000 0.909 116 Q CB 1.722 30.463 28.738 0.004 0.000 1.236 116 Q HN 0.550 nan 8.270 nan 0.000 0.444 117 E N 1.706 122.014 120.200 0.179 0.000 2.238 117 E HA 0.230 4.580 4.350 -0.000 0.000 0.267 117 E C -1.304 175.474 176.600 0.296 0.000 0.887 117 E CA -0.726 55.807 56.400 0.222 0.000 0.769 117 E CB 1.794 31.655 29.700 0.269 0.000 1.187 117 E HN 0.497 nan 8.360 nan 0.000 0.416 118 H N 1.552 120.722 119.070 0.168 0.000 2.458 118 H HA 0.429 4.985 4.556 -0.000 0.000 0.330 118 H C -1.197 174.228 175.328 0.163 0.000 1.111 118 H CA -0.663 55.495 56.048 0.183 0.000 1.245 118 H CB 0.857 30.685 29.762 0.110 0.000 1.456 118 H HN 0.149 nan 8.280 nan 0.000 0.488 119 L N 4.083 125.169 121.223 -0.229 0.000 2.298 119 L HA 0.422 4.762 4.340 -0.000 0.000 0.284 119 L C -0.892 175.875 176.870 -0.170 0.000 1.013 119 L CA -0.102 54.668 54.840 -0.117 0.000 0.824 119 L CB 1.342 43.358 42.059 -0.071 0.000 1.221 119 L HN 0.607 nan 8.230 nan 0.000 0.418 120 S N 4.306 120.038 115.700 0.052 0.000 2.430 120 S HA 0.528 4.998 4.470 -0.000 0.000 0.289 120 S C -0.273 174.330 174.600 0.005 0.000 1.143 120 S CA -0.601 57.659 58.200 0.099 0.000 1.067 120 S CB 0.982 64.259 63.200 0.128 0.000 0.964 120 S HN 0.408 nan 8.310 nan 0.000 0.485 121 V N 4.457 124.413 119.914 0.070 0.000 2.439 121 V HA 0.467 4.587 4.120 -0.000 0.000 0.282 121 V C -0.069 176.112 176.094 0.145 0.000 1.039 121 V CA -0.567 61.762 62.300 0.047 0.000 0.913 121 V CB 1.330 33.182 31.823 0.049 0.000 0.983 121 V HN 0.646 nan 8.190 nan 0.000 0.460 122 V N 4.498 124.418 119.914 0.011 0.000 2.588 122 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 122 V C -0.165 176.066 176.094 0.228 0.000 1.042 122 V CA -1.003 61.355 62.300 0.096 0.000 0.877 122 V CB 1.961 33.702 31.823 -0.137 0.000 0.996 122 V HN 0.859 nan 8.190 nan 0.000 0.425 123 K N 5.627 126.200 120.400 0.289 0.000 2.253 123 K HA 0.482 4.802 4.320 -0.000 0.000 0.277 123 K C -2.669 174.076 176.600 0.242 0.000 1.053 123 K CA -1.926 54.508 56.287 0.245 0.000 0.892 123 K CB 1.575 34.190 32.500 0.191 0.000 1.102 123 K HN 0.352 nan 8.250 nan 0.000 0.469 124 P HA -0.063 nan 4.420 nan 0.000 0.268 124 P C -0.797 176.560 177.300 0.095 0.000 1.204 124 P CA -0.422 62.768 63.100 0.149 0.000 0.768 124 P CB 0.286 32.009 31.700 0.038 0.000 0.842 125 L N 1.201 122.470 121.223 0.078 0.000 2.461 125 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 125 L C -0.037 176.856 176.870 0.038 0.000 1.197 125 L CA 0.830 55.707 54.840 0.061 0.000 0.836 125 L CB -0.625 41.467 42.059 0.055 0.000 1.105 125 L HN 0.178 nan 8.230 nan 0.000 0.477 126 T N 5.047 119.622 114.554 0.034 0.000 2.770 126 T HA 0.537 4.887 4.350 -0.000 0.000 0.283 126 T C -0.397 174.311 174.700 0.014 0.000 0.988 126 T CA -0.229 61.883 62.100 0.021 0.000 0.957 126 T CB 0.910 69.791 68.868 0.022 0.000 0.930 126 T HN 0.713 nan 8.240 nan 0.000 0.443 127 L N 3.322 124.550 121.223 0.008 0.000 2.287 127 L HA 0.617 4.957 4.340 -0.000 0.000 0.287 127 L C -0.394 176.480 176.870 0.007 0.000 1.022 127 L CA -0.171 54.667 54.840 -0.004 0.000 0.814 127 L CB 0.981 43.035 42.059 -0.009 0.000 1.217 127 L HN 0.550 nan 8.230 nan 0.000 0.420 128 S N 4.059 119.762 115.700 0.007 0.000 2.472 128 S HA 0.681 5.151 4.470 -0.000 0.000 0.303 128 S C -0.696 173.936 174.600 0.054 0.000 1.099 128 S CA -0.689 57.532 58.200 0.035 0.000 1.077 128 S CB 1.804 65.024 63.200 0.033 0.000 1.031 128 S HN 0.485 nan 8.310 nan 0.000 0.487 129 V N 1.434 121.415 119.914 0.112 0.000 2.555 129 V HA 0.815 4.935 4.120 -0.000 0.000 0.302 129 V C -0.691 175.564 176.094 0.267 0.000 1.038 129 V CA -0.734 61.682 62.300 0.192 0.000 0.887 129 V CB 1.274 33.252 31.823 0.259 0.000 0.991 129 V HN 1.066 nan 8.190 nan 0.000 0.434 130 H N 1.990 121.130 119.070 0.118 0.000 3.064 130 H HA 0.757 5.313 4.556 -0.000 0.000 0.352 130 H C -0.768 174.515 175.328 -0.075 0.000 1.260 130 H CA 0.304 56.391 56.048 0.064 0.000 1.160 130 H CB 2.254 32.046 29.762 0.050 0.000 1.879 130 H HN 1.079 nan 8.280 nan 0.000 0.544 131 S N 2.780 118.053 115.700 -0.710 0.000 2.566 131 S HA 0.535 5.005 4.470 -0.000 0.000 0.298 131 S C -0.752 173.411 174.600 -0.728 0.000 1.083 131 S CA -0.958 56.806 58.200 -0.727 0.000 0.978 131 S CB 2.308 64.927 63.200 -0.969 0.000 1.073 131 S HN 0.786 nan 8.310 nan 0.000 0.491 132 E N 0.829 120.782 120.200 -0.413 0.000 2.293 132 E HA 0.477 4.827 4.350 -0.000 0.000 0.270 132 E C -0.591 175.903 176.600 -0.177 0.000 0.879 132 E CA -0.985 55.285 56.400 -0.217 0.000 0.756 132 E CB 1.499 31.165 29.700 -0.057 0.000 1.208 132 E HN 0.825 nan 8.360 nan 0.000 0.428 133 R N 1.644 122.103 120.500 -0.069 0.000 2.573 133 R HA 0.491 4.831 4.340 -0.000 0.000 0.272 133 R C -0.325 176.015 176.300 0.067 0.000 1.009 133 R CA -0.644 55.462 56.100 0.010 0.000 1.059 133 R CB 1.140 31.530 30.300 0.150 0.000 1.112 133 R HN 0.516 nan 8.270 nan 0.000 0.517 134 S N 0.636 116.372 115.700 0.060 0.000 2.593 134 S HA 0.032 4.502 4.470 -0.000 0.000 0.269 134 S C 0.401 174.979 174.600 -0.037 0.000 1.334 134 S CA -0.522 57.684 58.200 0.011 0.000 1.015 134 S CB 1.368 64.555 63.200 -0.022 0.000 0.912 134 S HN 0.824 nan 8.310 nan 0.000 0.541 135 Q N -0.380 119.359 119.800 -0.103 0.000 2.280 135 Q HA 0.412 4.752 4.340 -0.000 0.000 0.244 135 Q C -0.961 174.882 176.000 -0.262 0.000 0.847 135 Q CA 0.085 55.755 55.803 -0.223 0.000 0.945 135 Q CB 0.769 29.531 28.738 0.040 0.000 1.115 135 Q HN 0.732 nan 8.270 nan 0.000 0.513 136 F N 0.527 120.300 119.950 -0.295 0.000 2.641 136 F HA 0.315 4.842 4.527 -0.000 0.000 0.308 136 F C -2.070 173.636 175.800 -0.158 0.000 1.105 136 F CA -1.817 56.041 58.000 -0.235 0.000 0.964 136 F CB 1.627 40.543 39.000 -0.140 0.000 1.294 136 F HN -0.200 nan 8.300 nan 0.000 0.442 137 P HA 0.051 nan 4.420 nan 0.000 0.226 137 P C -0.939 175.877 177.300 -0.806 0.000 1.153 137 P CA 1.167 63.465 63.100 -1.337 0.000 0.777 137 P CB 0.003 31.216 31.700 -0.812 0.000 0.794 138 D N -2.021 118.062 120.400 -0.528 0.000 3.057 138 D HA 0.190 4.830 4.640 -0.000 0.000 0.328 138 D C -0.480 175.504 176.300 -0.527 0.000 1.317 138 D CA -0.746 52.972 54.000 -0.470 0.000 0.973 138 D CB -0.453 40.233 40.800 -0.190 0.000 1.424 138 D HN -0.152 nan 8.370 nan 0.000 0.569 139 F N -0.208 119.759 119.950 0.028 0.000 2.698 139 F HA 0.244 4.771 4.527 -0.000 0.000 0.304 139 F C 1.903 177.802 175.800 0.164 0.000 1.108 139 F CA -0.065 57.986 58.000 0.086 0.000 1.263 139 F CB 0.747 39.796 39.000 0.083 0.000 1.013 139 F HN 0.356 nan 8.300 nan 0.000 0.532 140 S N -1.165 114.680 115.700 0.241 0.000 2.501 140 S HA 0.105 4.575 4.470 -0.000 0.000 0.220 140 S C 0.511 175.394 174.600 0.471 0.000 0.997 140 S CA 0.021 58.387 58.200 0.277 0.000 0.919 140 S CB -0.336 62.924 63.200 0.100 0.000 0.778 140 S HN -0.056 nan 8.310 nan 0.000 0.523 141 V N 3.016 123.098 119.914 0.280 0.000 2.406 141 V HA 0.381 4.501 4.120 -0.000 0.000 0.272 141 V C -0.071 176.020 176.094 -0.005 0.000 1.043 141 V CA -0.574 61.835 62.300 0.182 0.000 0.915 141 V CB 1.220 33.075 31.823 0.053 0.000 0.988 141 V HN 0.499 nan 8.190 nan 0.000 0.466 142 L N 5.399 126.426 121.223 -0.327 0.000 2.264 142 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 142 L C 0.455 177.037 176.870 -0.479 0.000 1.044 142 L CA -0.013 54.419 54.840 -0.679 0.000 0.807 142 L CB 1.818 42.973 42.059 -1.506 0.000 1.192 142 L HN 0.826 nan 8.230 nan 0.000 0.425 143 T N 3.573 117.907 114.554 -0.367 0.000 2.771 143 T HA 0.521 4.871 4.350 -0.000 0.000 0.281 143 T C -0.430 174.046 174.700 -0.374 0.000 0.982 143 T CA -0.662 61.248 62.100 -0.315 0.000 0.978 143 T CB 1.277 70.040 68.868 -0.175 0.000 0.930 143 T HN 0.360 nan 8.240 nan 0.000 0.447 144 V N 2.544 122.205 119.914 -0.421 0.000 2.398 144 V HA 0.772 4.892 4.120 -0.000 0.000 0.286 144 V C -0.066 176.035 176.094 0.012 0.000 1.026 144 V CA -0.570 61.508 62.300 -0.370 0.000 0.868 144 V CB 1.133 32.576 31.823 -0.634 0.000 0.982 144 V HN 0.966 nan 8.190 nan 0.000 0.443 145 T N 4.780 119.444 114.554 0.184 0.000 2.797 145 T HA 0.499 4.849 4.350 -0.000 0.000 0.279 145 T C -0.597 174.293 174.700 0.317 0.000 0.991 145 T CA -0.274 61.997 62.100 0.285 0.000 0.979 145 T CB 1.208 70.181 68.868 0.176 0.000 0.943 145 T HN 1.051 nan 8.240 nan 0.000 0.444 146 c N 3.704 122.437 118.600 0.221 0.000 2.369 146 c HA 0.774 5.344 4.570 -0.000 0.000 0.322 146 c C -0.213 173.831 174.090 -0.077 0.000 1.258 146 c CA -0.152 56.137 56.329 -0.066 0.000 1.487 146 c CB -0.039 42.120 42.510 -0.586 0.000 2.165 146 c HN 0.940 nan 8.230 nan 0.000 0.483 147 T N 4.947 119.471 114.554 -0.051 0.000 2.848 147 T HA 0.549 4.899 4.350 -0.000 0.000 0.285 147 T C -0.873 173.804 174.700 -0.038 0.000 0.995 147 T CA -0.344 61.738 62.100 -0.030 0.000 0.970 147 T CB 1.535 70.404 68.868 0.002 0.000 0.976 147 T HN 0.532 nan 8.240 nan 0.000 0.441 148 V N 4.520 124.412 119.914 -0.036 0.000 2.409 148 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 148 V C 0.010 176.113 176.094 0.015 0.000 1.020 148 V CA -1.003 61.289 62.300 -0.013 0.000 0.848 148 V CB 1.541 33.353 31.823 -0.018 0.000 0.990 148 V HN 0.830 nan 8.190 nan 0.000 0.430 149 N N 3.610 122.327 118.700 0.028 0.000 2.400 149 N HA 0.810 5.550 4.740 -0.000 0.000 0.288 149 N C -0.693 174.858 175.510 0.069 0.000 1.024 149 N CA 0.138 53.217 53.050 0.048 0.000 0.894 149 N CB 2.208 40.719 38.487 0.041 0.000 1.173 149 N HN 0.862 nan 8.380 nan 0.000 0.487 150 A N 2.389 125.268 122.820 0.099 0.000 2.511 150 A HA 0.649 4.969 4.320 -0.000 0.000 0.293 150 A C -2.209 175.498 177.584 0.204 0.000 1.098 150 A CA -0.633 51.481 52.037 0.129 0.000 0.643 150 A CB 0.971 20.029 19.000 0.098 0.000 1.302 150 A HN 0.569 nan 8.150 nan 0.000 0.446 151 F N 0.593 120.556 119.950 0.022 0.000 2.581 151 F HA 0.700 5.227 4.527 -0.000 0.000 0.311 151 F C -2.164 173.605 175.800 -0.050 0.000 1.113 151 F CA -1.842 56.147 58.000 -0.018 0.000 0.935 151 F CB 2.974 41.963 39.000 -0.019 0.000 1.232 151 F HN 0.307 nan 8.300 nan 0.000 0.445 152 P HA 0.034 nan 4.420 nan 0.000 0.234 152 P C -0.379 176.468 177.300 -0.754 0.000 1.175 152 P CA 1.110 63.228 63.100 -1.637 0.000 0.801 152 P CB 0.387 31.068 31.700 -1.698 0.000 0.891 153 H N 0.953 119.885 119.070 -0.231 0.000 2.386 153 H HA 0.297 4.853 4.556 -0.000 0.000 0.232 153 H C -2.190 173.133 175.328 -0.008 0.000 1.416 153 H CA -2.310 53.676 56.048 -0.103 0.000 1.285 153 H CB 0.366 30.072 29.762 -0.093 0.000 1.625 153 H HN 0.209 nan 8.280 nan 0.000 0.521 154 P HA -0.039 nan 4.420 nan 0.000 0.269 154 P C -0.416 176.973 177.300 0.148 0.000 1.209 154 P CA 0.494 63.658 63.100 0.108 0.000 0.776 154 P CB 1.433 33.179 31.700 0.076 0.000 0.876 155 H N 0.886 119.965 119.070 0.015 0.000 3.029 155 H HA 0.543 5.099 4.556 -0.000 0.000 0.358 155 H C -1.415 173.897 175.328 -0.027 0.000 1.129 155 H CA -0.711 55.335 56.048 -0.003 0.000 1.230 155 H CB 1.458 31.217 29.762 -0.004 0.000 1.827 155 H HN 0.188 nan 8.280 nan 0.000 0.530 156 V N 2.647 122.235 119.914 -0.543 0.000 2.876 156 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 156 V C -0.722 175.101 176.094 -0.451 0.000 1.085 156 V CA -0.874 61.196 62.300 -0.384 0.000 0.945 156 V CB 1.809 33.455 31.823 -0.294 0.000 1.017 156 V HN 0.866 nan 8.190 nan 0.000 0.428 157 Q N 1.325 120.942 119.800 -0.304 0.000 2.313 157 Q HA 0.376 4.716 4.340 -0.000 0.000 0.260 157 Q C -2.178 173.712 176.000 -0.183 0.000 0.972 157 Q CA -0.454 55.248 55.803 -0.169 0.000 0.886 157 Q CB 2.386 31.114 28.738 -0.017 0.000 1.373 157 Q HN 0.853 nan 8.270 nan 0.000 0.416 158 W N 4.657 125.941 121.300 -0.026 0.000 2.287 158 W HA 0.451 5.111 4.660 0.000 0.000 0.313 158 W C -0.453 176.061 176.519 -0.008 0.000 1.267 158 W CA -0.371 56.964 57.345 -0.016 0.000 1.201 158 W CB 0.712 30.164 29.460 -0.013 0.000 1.196 158 W HN 0.410 nan 8.180 nan 0.000 0.536 159 L N 4.654 126.070 121.223 0.321 0.000 2.346 159 L HA 0.537 4.877 4.340 -0.000 0.000 0.276 159 L C 0.090 177.078 176.870 0.198 0.000 1.006 159 L CA -1.096 53.861 54.840 0.196 0.000 0.817 159 L CB 1.193 43.302 42.059 0.083 0.000 1.272 159 L HN 0.281 nan 8.230 nan 0.000 0.421 160 M N 3.397 123.098 119.600 0.168 0.000 2.314 160 M HA 0.384 4.864 4.480 -0.000 0.000 0.342 160 M C -1.920 174.441 176.300 0.102 0.000 1.171 160 M CA -1.518 53.893 55.300 0.185 0.000 1.098 160 M CB 1.428 34.253 32.600 0.375 0.000 1.559 160 M HN 0.395 nan 8.290 nan 0.000 0.459 174 G N -0.359 108.450 108.800 0.015 0.000 2.535 174 G HA2 0.656 4.616 3.960 -0.000 0.000 0.303 174 G HA3 0.656 4.616 3.960 -0.000 0.000 0.303 174 G C -0.266 174.647 174.900 0.021 0.000 1.237 174 G CA -0.647 44.464 45.100 0.019 0.000 0.986 174 G HN 1.025 nan 8.290 nan 0.000 0.494 175 V N 0.629 120.560 119.914 0.029 0.000 2.465 175 V HA 0.366 4.486 4.120 -0.000 0.000 0.279 175 V C 0.287 176.403 176.094 0.036 0.000 1.045 175 V CA -0.385 61.937 62.300 0.037 0.000 0.938 175 V CB 1.205 33.059 31.823 0.050 0.000 0.986 175 V HN 0.692 nan 8.190 nan 0.000 0.467 176 M N 4.634 124.255 119.600 0.034 0.000 2.233 176 M HA 0.398 4.878 4.480 -0.000 0.000 0.355 176 M C -0.174 176.150 176.300 0.040 0.000 1.191 176 M CA -0.075 55.243 55.300 0.030 0.000 1.101 176 M CB 0.849 33.463 32.600 0.023 0.000 1.592 176 M HN 0.582 nan 8.290 nan 0.000 0.461 177 K N 3.650 124.071 120.400 0.035 0.000 2.264 177 K HA 0.205 4.525 4.320 -0.000 0.000 0.277 177 K C -0.665 175.947 176.600 0.020 0.000 1.067 177 K CA -0.544 55.766 56.287 0.037 0.000 0.900 177 K CB 0.667 33.189 32.500 0.036 0.000 1.124 177 K HN 0.559 nan 8.250 nan 0.000 0.469 178 E N 2.872 123.083 120.200 0.019 0.000 2.409 178 E HA -0.031 4.319 4.350 -0.000 0.000 0.257 178 E C 0.656 177.249 176.600 -0.012 0.000 1.150 178 E CA 0.097 56.500 56.400 0.005 0.000 0.942 178 E CB 0.497 30.202 29.700 0.008 0.000 0.979 178 E HN 0.536 nan 8.360 nan 0.000 0.447 179 K N 0.997 121.388 120.400 -0.016 0.000 2.152 179 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 179 K C 0.971 177.543 176.600 -0.046 0.000 1.048 179 K CA 1.598 57.869 56.287 -0.026 0.000 0.933 179 K CB -0.065 32.424 32.500 -0.020 0.000 0.721 179 K HN 0.444 nan 8.250 nan 0.000 0.447 180 D N -0.676 119.694 120.400 -0.050 0.000 2.340 180 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 180 D C 1.183 177.400 176.300 -0.138 0.000 1.039 180 D CA 0.844 54.796 54.000 -0.080 0.000 0.866 180 D CB 0.282 41.046 40.800 -0.060 0.000 0.913 180 D HN 0.327 nan 8.370 nan 0.000 0.523 181 G N 0.060 108.787 108.800 -0.121 0.000 2.176 181 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 181 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 181 G C 0.439 175.244 174.900 -0.159 0.000 0.986 181 G CA 0.347 45.339 45.100 -0.179 0.000 0.643 181 G HN 0.786 nan 8.290 nan 0.000 0.522 182 S N -0.122 115.540 115.700 -0.063 0.000 2.681 182 S HA 0.849 5.319 4.470 -0.000 0.000 0.270 182 S C -0.290 174.390 174.600 0.134 0.000 1.209 182 S CA -0.592 57.664 58.200 0.094 0.000 0.988 182 S CB 2.038 65.291 63.200 0.090 0.000 1.006 182 S HN 0.629 nan 8.310 nan 0.000 0.558 183 L N 1.206 122.536 121.223 0.178 0.000 2.386 183 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 183 L C -0.273 176.651 176.870 0.090 0.000 0.993 183 L CA -0.285 54.635 54.840 0.132 0.000 0.819 183 L CB 1.750 43.904 42.059 0.159 0.000 1.294 183 L HN 0.902 nan 8.230 nan 0.000 0.414 184 S N 1.435 117.173 115.700 0.062 0.000 2.536 184 S HA 0.889 5.358 4.470 -0.000 0.000 0.298 184 S C -0.871 173.746 174.600 0.028 0.000 1.083 184 S CA -0.619 57.606 58.200 0.041 0.000 0.995 184 S CB 2.612 65.830 63.200 0.030 0.000 1.058 184 S HN 0.283 nan 8.310 nan 0.000 0.488 185 V N 1.430 121.351 119.914 0.012 0.000 2.808 185 V HA 0.850 4.970 4.120 -0.000 0.000 0.308 185 V C -1.015 175.066 176.094 -0.023 0.000 1.099 185 V CA -0.378 61.918 62.300 -0.007 0.000 0.920 185 V CB 1.884 33.699 31.823 -0.014 0.000 1.014 185 V HN 1.067 nan 8.190 nan 0.000 0.425 186 A N 4.529 127.338 122.820 -0.018 0.000 2.455 186 A HA 0.931 5.251 4.320 -0.000 0.000 0.300 186 A C -1.588 176.004 177.584 0.012 0.000 1.040 186 A CA -0.515 51.519 52.037 -0.005 0.000 0.697 186 A CB 2.097 21.108 19.000 0.020 0.000 1.265 186 A HN 0.768 nan 8.150 nan 0.000 0.407 187 V N 2.022 121.959 119.914 0.039 0.000 2.656 187 V HA 0.492 4.612 4.120 -0.000 0.000 0.307 187 V C -1.142 175.152 176.094 0.333 0.000 1.051 187 V CA -0.725 61.656 62.300 0.134 0.000 0.893 187 V CB 2.132 34.011 31.823 0.093 0.000 0.999 187 V HN 0.905 nan 8.190 nan 0.000 0.426 188 D N 2.897 123.441 120.400 0.240 0.000 2.192 188 D HA 0.662 5.302 4.640 -0.000 0.000 0.246 188 D C -0.913 175.393 176.300 0.010 0.000 1.042 188 D CA -0.183 53.904 54.000 0.145 0.000 0.847 188 D CB 2.344 43.172 40.800 0.046 0.000 1.186 188 D HN 0.399 nan 8.370 nan 0.000 0.461 189 L N 1.268 122.333 121.223 -0.263 0.000 2.376 189 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 189 L C -0.948 175.695 176.870 -0.378 0.000 0.987 189 L CA -0.239 54.331 54.840 -0.451 0.000 0.828 189 L CB 1.732 43.156 42.059 -1.059 0.000 1.249 189 L HN 0.150 nan 8.230 nan 0.000 0.409 190 S N 5.910 121.466 115.700 -0.240 0.000 2.525 190 S HA 0.700 5.170 4.470 -0.000 0.000 0.278 190 S C -0.535 173.957 174.600 -0.180 0.000 1.234 190 S CA -0.446 57.633 58.200 -0.202 0.000 1.058 190 S CB 0.836 63.965 63.200 -0.117 0.000 0.983 190 S HN 0.536 nan 8.310 nan 0.000 0.495 191 L N 4.645 125.752 121.223 -0.194 0.000 2.345 191 L HA 0.440 4.780 4.340 -0.000 0.000 0.274 191 L C -2.600 174.345 176.870 0.125 0.000 0.999 191 L CA -2.144 52.650 54.840 -0.078 0.000 0.849 191 L CB 1.583 43.529 42.059 -0.189 0.000 1.220 191 L HN 0.357 nan 8.230 nan 0.000 0.422 192 P HA 0.171 nan 4.420 nan 0.000 0.276 192 P C -0.838 176.654 177.300 0.321 0.000 1.244 192 P CA -0.684 62.555 63.100 0.233 0.000 0.801 192 P CB 0.533 32.290 31.700 0.094 0.000 1.006 193 K N 1.810 122.306 120.400 0.160 0.000 2.485 193 K HA 0.115 4.435 4.320 -0.000 0.000 0.277 193 K C -1.754 174.830 176.600 -0.028 0.000 0.990 193 K CA -0.728 55.491 56.287 -0.113 0.000 0.994 193 K CB -0.970 31.395 32.500 -0.225 0.000 0.906 193 K HN 0.482 nan 8.250 nan 0.000 0.488 194 P HA 0.142 nan 4.420 nan 0.000 0.286 194 P C -0.549 176.803 177.300 0.087 0.000 1.269 194 P CA -0.535 62.514 63.100 -0.085 0.000 0.787 194 P CB 0.421 32.097 31.700 -0.041 0.000 0.920 195 W N 2.092 123.414 121.300 0.038 0.000 2.347 195 W HA -0.009 4.651 4.660 0.000 0.000 0.333 195 W C 1.359 177.927 176.519 0.082 0.000 1.383 195 W CA 0.103 57.476 57.345 0.047 0.000 1.283 195 W CB -0.847 28.636 29.460 0.039 0.000 1.253 195 W HN 0.567 nan 8.180 nan 0.000 0.563 196 H N 4.084 123.272 119.070 0.196 0.000 3.319 196 H HA 0.033 4.589 4.556 -0.000 0.000 0.213 196 H C -0.051 175.330 175.328 0.089 0.000 1.782 196 H CA -0.383 55.724 56.048 0.099 0.000 1.339 196 H CB -0.133 29.656 29.762 0.045 0.000 1.651 196 H HN 0.039 nan 8.280 nan 0.000 0.622 197 L N 2.199 123.450 121.223 0.047 0.000 2.479 197 L HA 0.217 4.557 4.340 -0.000 0.000 0.249 197 L C -1.556 175.276 176.870 -0.065 0.000 1.178 197 L CA -1.900 52.959 54.840 0.031 0.000 0.811 197 L CB -0.184 41.966 42.059 0.151 0.000 1.187 197 L HN 0.447 nan 8.230 nan 0.000 0.480 198 P HA -0.165 nan 4.420 nan 0.000 0.181 198 P C -1.195 176.097 177.300 -0.013 0.000 0.948 198 P CA 0.513 63.611 63.100 -0.004 0.000 0.911 198 P CB -0.683 31.006 31.700 -0.018 0.000 1.105 199 V N 0.905 120.864 119.914 0.074 0.000 2.483 199 V HA 0.813 4.933 4.120 -0.000 0.000 0.295 199 V C 0.229 176.522 176.094 0.332 0.000 1.035 199 V CA -0.293 62.085 62.300 0.130 0.000 0.896 199 V CB 2.247 34.048 31.823 -0.038 0.000 0.986 199 V HN 0.516 nan 8.190 nan 0.000 0.447 200 T N 4.199 118.954 114.554 0.335 0.000 2.812 200 T HA 0.386 4.736 4.350 -0.000 0.000 0.282 200 T C -0.388 174.409 174.700 0.161 0.000 0.990 200 T CA -0.398 61.846 62.100 0.240 0.000 0.960 200 T CB 0.842 69.743 68.868 0.054 0.000 0.948 200 T HN 1.200 nan 8.240 nan 0.000 0.438 201 c N 5.967 124.481 118.600 -0.143 0.000 2.415 201 c HA 0.689 5.259 4.570 -0.000 0.000 0.369 201 c C -0.000 173.908 174.090 -0.303 0.000 1.279 201 c CA -0.333 55.618 56.329 -0.629 0.000 1.886 201 c CB -1.144 40.768 42.510 -0.996 0.000 2.468 201 c HN 0.773 nan 8.230 nan 0.000 0.553 202 V N 6.910 126.667 119.914 -0.262 0.000 2.347 202 V HA 0.618 4.738 4.120 -0.000 0.000 0.280 202 V C 0.903 176.979 176.094 -0.029 0.000 1.021 202 V CA 0.030 62.276 62.300 -0.090 0.000 0.847 202 V CB 1.175 32.949 31.823 -0.081 0.000 0.990 202 V HN 1.104 nan 8.190 nan 0.000 0.444 203 G N 4.404 113.231 108.800 0.045 0.000 2.379 203 G HA2 0.720 4.680 3.960 -0.000 0.000 0.327 203 G HA3 0.720 4.680 3.960 -0.000 0.000 0.327 203 G C -0.802 174.150 174.900 0.087 0.000 1.145 203 G CA -0.589 44.532 45.100 0.034 0.000 0.905 203 G HN 0.612 nan 8.290 nan 0.000 0.466 204 K N 0.503 120.971 120.400 0.113 0.000 2.482 204 K HA 0.418 4.738 4.320 -0.000 0.000 0.257 204 K C -1.045 175.617 176.600 0.103 0.000 0.969 204 K CA -0.957 55.393 56.287 0.105 0.000 0.842 204 K CB 2.926 35.482 32.500 0.093 0.000 1.359 204 K HN 0.563 nan 8.250 nan 0.000 0.441 205 N N 2.206 120.958 118.700 0.085 0.000 2.732 205 N HA 0.037 4.777 4.740 -0.000 0.000 0.247 205 N C -1.149 174.411 175.510 0.083 0.000 1.305 205 N CA -0.030 53.073 53.050 0.089 0.000 0.762 205 N CB 0.506 39.041 38.487 0.080 0.000 1.361 205 N HN 0.657 nan 8.380 nan 0.000 0.545 206 D N 1.282 121.741 120.400 0.097 0.000 3.996 206 D HA -0.286 4.354 4.640 -0.000 0.000 0.140 206 D C 0.681 177.008 176.300 0.046 0.000 0.829 206 D CA 1.320 55.367 54.000 0.078 0.000 1.111 206 D CB -0.287 40.569 40.800 0.094 0.000 0.516 206 D HN 0.562 nan 8.370 nan 0.000 0.517 207 K N 1.437 121.866 120.400 0.049 0.000 2.366 207 K HA -0.006 4.314 4.320 -0.000 0.000 0.198 207 K C 0.881 177.507 176.600 0.044 0.000 1.044 207 K CA 0.290 56.602 56.287 0.041 0.000 0.973 207 K CB 0.003 32.528 32.500 0.042 0.000 0.767 207 K HN 0.324 nan 8.250 nan 0.000 0.475 208 E N 2.032 122.267 120.200 0.058 0.000 2.415 208 E HA -0.057 4.293 4.350 -0.000 0.000 0.263 208 E C -0.843 175.781 176.600 0.040 0.000 0.995 208 E CA 0.331 56.761 56.400 0.051 0.000 0.915 208 E CB 0.526 30.268 29.700 0.070 0.000 0.951 208 E HN 0.074 nan 8.360 nan 0.000 0.449 209 E N 2.190 122.401 120.200 0.018 0.000 2.308 209 E HA 0.598 4.948 4.350 -0.000 0.000 0.275 209 E C -1.977 174.603 176.600 -0.034 0.000 0.890 209 E CA -0.747 55.661 56.400 0.015 0.000 0.754 209 E CB 1.600 31.312 29.700 0.021 0.000 1.207 209 E HN 0.495 nan 8.360 nan 0.000 0.426 210 A N 3.712 126.528 122.820 -0.006 0.000 2.515 210 A HA 0.679 4.999 4.320 -0.000 0.000 0.296 210 A C -1.604 176.025 177.584 0.075 0.000 1.094 210 A CA -0.568 51.440 52.037 -0.049 0.000 0.718 210 A CB 1.115 20.104 19.000 -0.019 0.000 1.307 210 A HN 0.773 nan 8.150 nan 0.000 0.408 211 H N -0.718 118.342 119.070 -0.017 0.000 2.731 211 H HA 0.671 5.227 4.556 -0.000 0.000 0.368 211 H C 0.125 175.440 175.328 -0.022 0.000 1.168 211 H CA -0.722 55.309 56.048 -0.028 0.000 1.181 211 H CB 2.406 32.166 29.762 -0.004 0.000 1.743 211 H HN 0.906 nan 8.280 nan 0.000 0.547 212 G N 0.704 109.566 108.800 0.103 0.000 2.643 212 G HA2 0.486 4.446 3.960 -0.000 0.000 0.305 212 G HA3 0.486 4.446 3.960 -0.000 0.000 0.305 212 G C -1.420 173.560 174.900 0.134 0.000 1.387 212 G CA -0.433 44.720 45.100 0.088 0.000 0.982 212 G HN 0.429 nan 8.290 nan 0.000 0.501 213 V N 2.371 122.386 119.914 0.169 0.000 2.444 213 V HA 0.305 4.425 4.120 -0.000 0.000 0.294 213 V C -0.990 175.236 176.094 0.220 0.000 1.022 213 V CA -0.940 61.480 62.300 0.199 0.000 0.850 213 V CB 1.396 33.295 31.823 0.127 0.000 0.992 213 V HN 0.727 nan 8.190 nan 0.000 0.426 214 Y N 3.927 124.331 120.300 0.173 0.000 2.404 214 Y HA 0.340 4.890 4.550 -0.000 0.000 0.344 214 Y C 0.873 176.810 175.900 0.061 0.000 0.995 214 Y CA 0.290 58.452 58.100 0.104 0.000 1.201 214 Y CB 1.504 40.009 38.460 0.076 0.000 1.151 214 Y HN 0.484 nan 8.280 nan 0.000 0.517 215 V N 3.225 122.955 119.914 -0.307 0.000 2.521 215 V HA 0.064 4.184 4.120 -0.000 0.000 0.239 215 V C 0.136 176.136 176.094 -0.156 0.000 1.053 215 V CA 1.153 63.358 62.300 -0.158 0.000 1.073 215 V CB 0.163 31.912 31.823 -0.124 0.000 0.746 215 V HN 0.748 nan 8.190 nan 0.000 0.476 216 S N -0.670 114.837 115.700 -0.321 0.000 2.533 216 S HA 0.699 5.169 4.470 -0.000 0.000 0.271 216 S C -0.237 174.298 174.600 -0.109 0.000 1.143 216 S CA -0.173 57.965 58.200 -0.103 0.000 0.891 216 S CB 1.448 64.616 63.200 -0.053 0.000 1.105 216 S HN 0.485 nan 8.310 nan 0.000 0.468 217 G N 0.256 109.195 108.800 0.231 0.000 2.651 217 G HA2 0.345 4.305 3.960 -0.000 0.000 0.260 217 G HA3 0.345 4.305 3.960 -0.000 0.000 0.260 217 G C 0.108 175.159 174.900 0.252 0.000 1.216 217 G CA -0.565 44.752 45.100 0.362 0.000 0.913 217 G HN 0.857 nan 8.290 nan 0.000 0.535 218 Y N 0.871 121.269 120.300 0.163 0.000 2.352 218 Y HA -0.003 4.547 4.550 -0.000 0.000 0.292 218 Y C 1.765 177.722 175.900 0.095 0.000 1.136 218 Y CA 1.001 59.163 58.100 0.103 0.000 1.227 218 Y CB -0.174 38.339 38.460 0.089 0.000 0.991 218 Y HN 0.656 nan 8.280 nan 0.000 0.545 219 L N 0.000 121.375 121.223 0.254 0.000 2.949 219 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 219 L CA 0.000 54.944 54.840 0.173 0.000 0.813 219 L CB 0.000 42.098 42.059 0.066 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502